Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_diMethylformamide.com Output=isavuconazole_2113413_APF_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-90344.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= 90346. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=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=148,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.01011 SCF Done: E(RAPF) = -1753.54579007 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03683 -24.75991 -24.75984 -19.23463 -14.46897 Alpha occ. eigenvalues -- -14.40465 -14.40088 -14.38338 -14.36912 -10.32551 Alpha occ. eigenvalues -- -10.31271 -10.30273 -10.29617 -10.29039 -10.28687 Alpha occ. eigenvalues -- -10.28155 -10.27653 -10.27537 -10.27161 -10.26868 Alpha occ. eigenvalues -- -10.26123 -10.25841 -10.25542 -10.24781 -10.24704 Alpha occ. eigenvalues -- -10.24321 -10.23860 -10.23024 -10.22454 -10.20333 Alpha occ. eigenvalues -- -8.05186 -5.99817 -5.99446 -5.99232 -1.24888 Alpha occ. eigenvalues -- -1.24369 -1.11244 -1.09250 -1.01945 -0.93855 Alpha occ. eigenvalues -- -0.93575 -0.90673 -0.89244 -0.87169 -0.85405 Alpha occ. eigenvalues -- -0.85071 -0.82550 -0.79224 -0.79034 -0.76745 Alpha occ. eigenvalues -- -0.76064 -0.73696 -0.68810 -0.67544 -0.65113 Alpha occ. eigenvalues -- -0.64862 -0.63462 -0.62795 -0.61730 -0.60888 Alpha occ. eigenvalues -- -0.59141 -0.58081 -0.56631 -0.55866 -0.55195 Alpha occ. eigenvalues -- -0.54127 -0.53113 -0.51695 -0.51278 -0.50555 Alpha occ. eigenvalues -- -0.49060 -0.48425 -0.48073 -0.47377 -0.47043 Alpha occ. eigenvalues -- -0.46302 -0.45699 -0.45280 -0.44784 -0.44716 Alpha occ. eigenvalues -- -0.43938 -0.43694 -0.42882 -0.42583 -0.42243 Alpha occ. eigenvalues -- -0.41855 -0.39891 -0.39757 -0.38753 -0.38296 Alpha occ. eigenvalues -- -0.38024 -0.37635 -0.37288 -0.36156 -0.35189 Alpha occ. eigenvalues -- -0.34735 -0.33279 -0.32898 -0.32301 -0.31573 Alpha occ. eigenvalues -- -0.30697 -0.29749 -0.28755 -0.28119 -0.27043 Alpha occ. eigenvalues -- -0.26492 -0.24597 -0.19253 Alpha virt. eigenvalues -- -0.15586 -0.07496 -0.02650 -0.01817 -0.00176 Alpha virt. eigenvalues -- 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eigenvalues -- 0.58721 0.58827 0.59319 0.59640 0.60056 Alpha virt. eigenvalues -- 0.60407 0.61281 0.61721 0.62380 0.62629 Alpha virt. eigenvalues -- 0.63910 0.64363 0.65008 0.65386 0.65604 Alpha virt. eigenvalues -- 0.66150 0.66666 0.66693 0.67330 0.68177 Alpha virt. eigenvalues -- 0.70189 0.70566 0.70640 0.71471 0.72305 Alpha virt. eigenvalues -- 0.72360 0.73121 0.73933 0.74836 0.75874 Alpha virt. eigenvalues -- 0.76053 0.77042 0.77483 0.77827 0.78601 Alpha virt. eigenvalues -- 0.78731 0.79233 0.79824 0.80049 0.80559 Alpha virt. eigenvalues -- 0.82098 0.82453 0.82681 0.83214 0.83653 Alpha virt. eigenvalues -- 0.84034 0.84575 0.85992 0.86103 0.86587 Alpha virt. eigenvalues -- 0.86911 0.87744 0.87992 0.88656 0.89052 Alpha virt. eigenvalues -- 0.89782 0.90320 0.90830 0.91383 0.92427 Alpha virt. eigenvalues -- 0.92930 0.94034 0.94344 0.95169 0.96374 Alpha virt. eigenvalues -- 0.96916 0.98007 0.98933 0.99476 1.00706 Alpha virt. eigenvalues -- 1.01538 1.02737 1.04346 1.05491 1.06032 Alpha 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3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017408 4 O 0.000000 0.000000 0.004222 0.008248 -0.000000 0.002692 5 H 0.000000 0.000000 -0.000150 0.000305 -0.000000 -0.000026 6 N 0.000000 -0.041155 -0.029862 0.000011 0.000000 -0.000000 7 N 0.000000 -0.047678 0.003001 -0.000046 -0.000000 -0.000007 8 N 0.000000 0.005385 -0.040572 0.000143 -0.000000 0.000023 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001014 10 N 0.890855 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404165 0.005525 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006028 0.391040 0.000686 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001929 -0.000734 0.000000 -0.001304 14 C 0.000000 0.000003 -0.000254 -0.009159 0.000013 -0.023914 15 C -0.000000 0.000003 0.000094 -0.042262 0.000502 -0.008979 16 C 0.000000 0.000005 0.000047 0.360259 0.005081 -0.000220 17 C 0.000000 0.000001 0.000000 -0.017387 -0.043769 0.000008 18 C -0.000000 0.000000 0.000000 0.006006 0.367468 -0.000014 19 C -0.000000 0.000000 0.000000 0.000063 -0.031128 0.000186 20 C 0.000000 -0.000000 -0.000004 0.003341 0.002734 0.000104 21 C -0.000000 -0.000000 0.000036 0.000596 0.000002 0.349575 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027023 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000431 25 C 0.001081 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005069 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041148 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245863 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041214 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004660 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.658242 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507393 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.471302 0.000066 0.000000 -0.000001 34 H -0.000000 0.000000 0.000066 0.527542 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.544412 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.473275 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005250 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005413 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000088 -0.000001 -0.000000 0.000459 43 H -0.000000 0.000005 0.000984 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026252 0.000001 -0.000000 -0.000000 0.000092 -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 0.012091 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002879 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000199 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000178 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004495 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029726 9 N 0.003742 0.000019 0.000001 -0.000003 0.016006 0.000002 10 N 0.000000 -0.000000 0.000530 0.000509 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000041 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 0.374113 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029424 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006089 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000056 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000085 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001287 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000036 -0.000803 22 C 0.002396 -0.000001 -0.000000 0.000000 -0.000312 0.000148 23 C 0.361255 0.004315 0.000005 0.000001 0.000573 0.000000 24 C -0.006590 -0.010072 -0.000163 -0.000157 -0.011394 0.000000 25 C -0.004598 -0.034710 0.002556 0.002759 -0.039195 0.000000 26 C 0.002292 0.374031 -0.026718 0.000467 0.004347 0.000000 27 C 0.000071 -0.029476 0.380077 0.003832 0.000427 -0.000000 28 C 0.000001 0.003270 -0.038751 -0.039641 0.003381 0.000000 29 C 0.000001 0.000500 0.003743 0.380663 -0.032062 0.000000 30 C -0.000166 0.004235 0.000537 -0.027119 0.377652 -0.000000 31 C 0.000000 -0.000194 -0.005250 -0.005413 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 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 0.000459 37 H 0.435084 0.002354 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002354 0.522320 -0.004071 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004071 0.508084 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.510149 -0.004006 0.000000 41 H -0.000008 -0.000127 0.000014 -0.004006 0.510272 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488416 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016876 43 1 S 0.000973 2 F -0.000000 3 F 0.000126 4 O -0.001372 5 H -0.000276 6 N 0.000109 7 N 0.002494 8 N -0.036224 9 N -0.000023 10 N 0.000000 11 C -0.000211 12 C -0.000934 13 C 0.387392 14 C -0.039904 15 C 0.005730 16 C 0.000007 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000017 21 C -0.002645 22 C 0.001060 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 0.000984 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 -0.016876 43 H 0.499358 Mulliken charges: 1 1 S 0.417110 2 F -0.298634 3 F -0.306732 4 O -0.565258 5 H 0.357792 6 N -0.517320 7 N -0.288330 8 N -0.298549 9 N -0.502246 10 N -0.533343 11 C 0.186083 12 C 0.284799 13 C -0.073614 14 C 0.148800 15 C -0.016285 16 C -0.232368 17 C 0.345053 18 C -0.227861 19 C -0.186890 20 C 0.307594 21 C -0.076158 22 C 0.052109 23 C -0.355070 24 C 0.291730 25 C 0.053863 26 C -0.152727 27 C -0.115612 28 C 0.045942 29 C -0.110323 30 C -0.135755 31 C 0.287623 32 H 0.166103 33 H 0.192757 34 H 0.163316 35 H 0.154696 36 H 0.211855 37 H 0.230494 38 H 0.167592 39 H 0.179536 40 H 0.178075 41 H 0.174467 42 H 0.195580 43 H 0.200107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.417110 2 F -0.298634 3 F -0.306732 4 O -0.207466 6 N -0.517320 7 N -0.288330 8 N -0.298549 9 N -0.502246 10 N -0.533343 11 C 0.352186 12 C 0.477556 13 C 0.322073 14 C 0.148800 15 C -0.016285 16 C -0.069053 17 C 0.345053 18 C -0.073165 19 C -0.186890 20 C 0.307594 21 C 0.135697 22 C 0.052109 23 C -0.124576 24 C 0.291730 25 C 0.053863 26 C 0.014865 27 C 0.063924 28 C 0.045942 29 C 0.067752 30 C 0.038712 31 C 0.287623 Electronic spatial extent (au): = 101941.8481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3373 Y= -9.3717 Z= 6.0031 Tot= 11.1346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6198 YY= -315.3371 ZZ= -186.8182 XY= -8.8390 XZ= 38.8045 YZ= -40.3014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.6386 YY= -87.0787 ZZ= 41.4401 XY= -8.8390 XZ= 38.8045 YZ= -40.3014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.4335 YYY= -5638.9808 ZZZ= -5229.3674 XYY= -535.4180 XXY= -1395.8886 XXZ= -1151.2991 XZZ= 70.7541 YZZ= -2365.7513 YYZ= -2073.6808 XYZ= 198.5755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7801.6217 YYYY= -80733.2397 ZZZZ= -111392.9777 XXXY= -8335.9974 XXXZ= -5411.6437 YYYX= -10286.5078 YYYZ= -38216.0511 ZZZX= -864.6567 ZZZY= -52547.0254 XXYY= -12376.1023 XXZZ= -12444.6359 YYZZ= -36223.9515 XXYZ= -9011.7399 YYXZ= -928.5867 ZZXY= 45.0200 N-N= 2.800969924459D+03 E-N=-9.706778771800D+03 KE= 1.741026013631D+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 -0.001542458 0.001682714 0.005107849 2 9 -0.001894332 -0.002982457 -0.003127844 3 9 0.003216954 0.002917122 0.002889486 4 8 -0.002643967 0.002228337 -0.000003626 5 1 0.002743630 -0.001016404 -0.000349075 6 7 0.000358643 0.001561742 -0.002487756 7 7 -0.000008717 -0.001905747 -0.000349306 8 7 -0.000521072 -0.002249596 -0.001699171 9 7 -0.000627438 0.000228633 0.002815797 10 7 -0.000301522 0.000459205 0.001066945 11 6 0.000877424 0.001615870 -0.003481396 12 6 -0.001375951 0.000446069 0.005917289 13 6 0.001029608 0.000732505 0.004113533 14 6 -0.002102513 -0.004997848 -0.001687221 15 6 0.002952799 0.000685012 0.002942796 16 6 0.000662797 -0.001461740 -0.001726640 17 6 0.000883408 0.003654509 0.003384054 18 6 -0.001096055 -0.006837948 0.000106043 19 6 0.003260639 0.015004830 0.002633432 20 6 -0.007191040 -0.009510392 -0.007105017 21 6 0.000062522 0.000063607 0.002078906 22 6 0.000533165 -0.003425173 -0.002084504 23 6 0.002104070 -0.003795943 -0.006656129 24 6 0.000052438 0.006266526 -0.000899809 25 6 -0.000328352 0.000335740 0.000749874 26 6 0.000415338 -0.002074332 -0.000452468 27 6 -0.000291321 -0.000784603 0.001660924 28 6 0.000360172 -0.000735046 -0.001156911 29 6 -0.000263649 0.002381390 0.000088149 30 6 0.000022211 0.000449068 -0.000212692 31 6 0.000482609 -0.000601650 -0.001754365 32 1 0.000081245 0.000083399 -0.000076316 33 1 0.000121537 0.000607218 0.000312957 34 1 -0.000437808 0.000167932 0.001042194 35 1 0.000119433 0.000029992 -0.000649710 36 1 0.000382834 0.000189769 -0.000007896 37 1 0.000298059 -0.000136194 -0.000385976 38 1 -0.000293570 0.000671599 0.000468300 39 1 0.000196455 -0.000189235 -0.000796841 40 1 0.000179554 -0.000317665 -0.000568348 41 1 -0.000286795 0.000319836 0.000785962 42 1 0.000125702 -0.000584741 0.000361591 43 1 -0.000316684 0.000824088 -0.000807062 ------------------------------------------------------------------- Cartesian Forces: Max 0.015004830 RMS 0.002669790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008988515 RMS 0.001415535 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01139 0.01177 Eigenvalues --- 0.01356 0.01514 0.01527 0.01545 0.01688 Eigenvalues --- 0.01688 0.01706 0.01783 0.01821 0.01943 Eigenvalues --- 0.02030 0.02067 0.02067 0.02129 0.02133 Eigenvalues --- 0.02137 0.02159 0.02172 0.02172 0.02191 Eigenvalues --- 0.02203 0.02204 0.02206 0.02242 0.02255 Eigenvalues --- 0.02263 0.02310 0.02310 0.02449 0.02463 Eigenvalues --- 0.02509 0.02543 0.04288 0.05506 0.05732 Eigenvalues --- 0.06769 0.07668 0.09483 0.12855 0.15945 Eigenvalues --- 0.15961 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16931 0.17756 0.22000 0.22000 0.22065 Eigenvalues --- 0.22967 0.23133 0.23323 0.23479 0.23661 Eigenvalues --- 0.23973 0.24000 0.24933 0.24946 0.24978 Eigenvalues --- 0.24978 0.24981 0.24987 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25916 0.27535 0.27855 Eigenvalues --- 0.34297 0.34937 0.34947 0.34948 0.35096 Eigenvalues --- 0.35295 0.35354 0.35368 0.35416 0.35432 Eigenvalues --- 0.35522 0.35532 0.35775 0.35790 0.35882 Eigenvalues --- 0.39736 0.40952 0.41606 0.42318 0.42461 Eigenvalues --- 0.43465 0.43919 0.44529 0.45336 0.45362 Eigenvalues --- 0.45944 0.46602 0.46698 0.46784 0.47763 Eigenvalues --- 0.48049 0.49850 0.51582 0.51584 0.53329 Eigenvalues --- 0.53361 0.53829 0.53928 0.55893 0.57151 Eigenvalues --- 0.58472 0.62011 1.26270 RFO step: Lambda=-1.70045138D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03745959 RMS(Int)= 0.00060517 Iteration 2 RMS(Cart)= 0.00094978 RMS(Int)= 0.00002275 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00186 0.00000 -0.00668 -0.00668 3.35548 R2 3.21325 -0.00590 0.00000 -0.01652 -0.01653 3.19672 R3 2.53268 0.00462 0.00000 0.00805 0.00805 2.54074 R4 2.56648 0.00520 0.00000 0.00973 0.00973 2.57620 R5 1.83319 -0.00254 0.00000 -0.00474 -0.00474 1.82845 R6 2.67100 -0.00119 0.00000 -0.00272 -0.00272 2.66828 R7 2.56896 0.00015 0.00000 0.00067 0.00067 2.56963 R8 2.48814 0.00459 0.00000 0.00743 0.00743 2.49557 R9 2.55593 0.00136 0.00000 0.00213 0.00213 2.55806 R10 2.49439 0.00049 0.00000 0.00086 0.00086 2.49526 R11 2.55234 -0.00309 0.00000 -0.00588 -0.00588 2.54646 R12 2.71914 0.00161 0.00000 0.00404 0.00404 2.72319 R13 2.52694 0.00142 0.00000 0.00252 0.00253 2.52946 R14 2.54292 -0.00325 0.00000 -0.00571 -0.00570 2.53721 R15 2.19652 0.00120 0.00000 0.00095 0.00095 2.19747 R16 2.04435 0.00012 0.00000 0.00033 0.00033 2.04467 R17 2.04267 -0.00037 0.00000 -0.00102 -0.00102 2.04165 R18 2.92456 0.00013 0.00000 0.00047 0.00047 2.92503 R19 2.05777 -0.00048 0.00000 -0.00137 -0.00137 2.05639 R20 2.06832 -0.00114 0.00000 -0.00332 -0.00332 2.06500 R21 2.96934 0.00031 0.00000 0.00117 0.00117 2.97051 R22 2.78820 -0.00006 0.00000 -0.00018 -0.00018 2.78801 R23 2.64325 -0.00072 0.00000 -0.00187 -0.00190 2.64135 R24 2.63842 0.00099 0.00000 0.00222 0.00222 2.64064 R25 2.62351 -0.00031 0.00000 -0.00104 -0.00106 2.62245 R26 2.04821 -0.00022 0.00000 -0.00062 -0.00062 2.04759 R27 2.64528 0.00067 0.00000 0.00139 0.00139 2.64667 R28 2.58918 0.00590 0.00000 0.01183 0.01187 2.60104 R29 2.05761 0.00031 0.00000 0.00088 0.00088 2.05849 R30 2.57496 0.00226 0.00000 0.00465 0.00467 2.57963 R31 2.62193 -0.00238 0.00000 -0.00496 -0.00496 2.61697 R32 2.05004 0.00019 0.00000 0.00053 0.00053 2.05057 R33 2.63468 0.00433 0.00000 0.00924 0.00924 2.64392 R34 2.04412 -0.00015 0.00000 -0.00042 -0.00042 2.04370 R35 2.78136 -0.00011 0.00000 -0.00030 -0.00030 2.78106 R36 2.64824 0.00057 0.00000 0.00126 0.00126 2.64949 R37 2.64912 0.00097 0.00000 0.00210 0.00210 2.65122 R38 2.61902 -0.00044 0.00000 -0.00088 -0.00088 2.61814 R39 2.05199 -0.00076 0.00000 -0.00214 -0.00214 2.04986 R40 2.64863 0.00068 0.00000 0.00152 0.00152 2.65015 R41 2.05082 -0.00052 0.00000 -0.00145 -0.00145 2.04937 R42 2.64891 0.00066 0.00000 0.00145 0.00145 2.65036 R43 2.70280 -0.00072 0.00000 -0.00174 -0.00174 2.70106 R44 2.61872 -0.00090 0.00000 -0.00188 -0.00188 2.61684 R45 2.05103 -0.00042 0.00000 -0.00117 -0.00117 2.04987 R46 2.04980 -0.00044 0.00000 -0.00124 -0.00124 2.04856 A1 1.55201 -0.00026 0.00000 -0.00161 -0.00164 1.55037 A2 1.88766 0.00271 0.00000 0.01673 0.01673 1.90439 A3 1.78530 0.00113 0.00000 0.00651 0.00651 1.79181 A4 1.78219 0.00223 0.00000 0.00828 0.00829 1.79048 A5 1.91404 -0.00018 0.00000 -0.00165 -0.00166 1.91239 A6 2.10557 0.00155 0.00000 0.00669 0.00669 2.11227 A7 2.26280 -0.00137 0.00000 -0.00494 -0.00494 2.25786 A8 1.96190 -0.00169 0.00000 -0.00629 -0.00629 1.95561 A9 2.01567 -0.00257 0.00000 -0.01047 -0.01047 2.00520 A10 2.14806 0.00132 0.00000 0.00545 0.00544 2.15351 A11 2.11943 0.00125 0.00000 0.00503 0.00503 2.12446 A12 1.92754 -0.00061 0.00000 -0.00266 -0.00267 1.92487 A13 2.21295 0.00087 0.00000 0.00485 0.00485 2.21780 A14 2.14270 -0.00026 0.00000 -0.00218 -0.00218 2.14052 A15 1.96869 -0.00179 0.00000 -0.00802 -0.00802 1.96067 A16 1.87358 0.00076 0.00000 0.00487 0.00487 1.87846 A17 1.91111 0.00029 0.00000 -0.00081 -0.00081 1.91029 A18 1.91851 0.00047 0.00000 0.00300 0.00301 1.92152 A19 1.87915 0.00073 0.00000 0.00313 0.00312 1.88227 A20 1.91263 -0.00046 0.00000 -0.00220 -0.00221 1.91042 A21 1.83454 -0.00006 0.00000 0.00042 0.00046 1.83500 A22 1.94173 0.00019 0.00000 0.00750 0.00749 1.94921 A23 1.95143 0.00099 0.00000 0.01003 0.01002 1.96145 A24 1.92831 0.00029 0.00000 -0.00220 -0.00226 1.92605 A25 1.95608 -0.00142 0.00000 -0.01391 -0.01392 1.94216 A26 1.85374 0.00001 0.00000 -0.00179 -0.00189 1.85185 A27 2.09089 -0.00075 0.00000 -0.00254 -0.00253 2.08835 A28 2.11717 0.00161 0.00000 0.00682 0.00683 2.12400 A29 2.07333 -0.00086 0.00000 -0.00420 -0.00421 2.06912 A30 2.08784 -0.00097 0.00000 -0.00602 -0.00611 2.08173 A31 2.12868 -0.00002 0.00000 0.00048 0.00044 2.12912 A32 2.06364 0.00102 0.00000 0.00699 0.00696 2.07060 A33 2.07147 -0.00147 0.00000 -0.00477 -0.00484 2.06663 A34 2.09116 0.00027 0.00000 0.00208 0.00202 2.09318 A35 2.11837 0.00124 0.00000 0.00401 0.00395 2.12232 A36 2.03853 0.00338 0.00000 0.01564 0.01563 2.05416 A37 2.08352 -0.00183 0.00000 -0.00806 -0.00817 2.07535 A38 2.15815 -0.00150 0.00000 -0.00599 -0.00609 2.15207 A39 2.15683 -0.00899 0.00000 -0.03441 -0.03429 2.12255 A40 2.07714 -0.00264 0.00000 -0.01066 -0.01069 2.06645 A41 2.11906 -0.00357 0.00000 -0.01438 -0.01440 2.10466 A42 2.08591 0.00621 0.00000 0.02526 0.02530 2.11122 A43 2.23282 0.00029 0.00000 0.00136 0.00134 2.23416 A44 2.04609 -0.00029 0.00000 -0.00146 -0.00149 2.04460 A45 2.00416 -0.00000 0.00000 0.00029 0.00026 2.00442 A46 1.96393 0.00151 0.00000 0.00594 0.00592 1.96985 A47 2.18896 0.00014 0.00000 0.00039 0.00038 2.18934 A48 2.12930 -0.00165 0.00000 -0.00674 -0.00675 2.12254 A49 1.94528 0.00091 0.00000 0.00379 0.00377 1.94905 A50 2.10203 -0.00091 0.00000 -0.00475 -0.00474 2.09729 A51 2.23580 -0.00000 0.00000 0.00090 0.00091 2.23671 A52 2.00157 -0.00047 0.00000 -0.00176 -0.00177 1.99979 A53 2.08922 0.00114 0.00000 0.00450 0.00450 2.09372 A54 2.19232 -0.00067 0.00000 -0.00267 -0.00267 2.18965 A55 2.12703 -0.00136 0.00000 -0.00547 -0.00547 2.12156 A56 2.08094 0.00035 0.00000 0.00131 0.00131 2.08224 A57 2.07522 0.00101 0.00000 0.00417 0.00416 2.07938 A58 2.10845 -0.00066 0.00000 -0.00271 -0.00271 2.10573 A59 2.10348 0.00076 0.00000 0.00401 0.00401 2.10749 A60 2.07123 -0.00010 0.00000 -0.00129 -0.00129 2.06994 A61 2.09237 -0.00067 0.00000 -0.00271 -0.00271 2.08966 A62 2.10196 -0.00034 0.00000 -0.00286 -0.00286 2.09909 A63 2.08886 0.00102 0.00000 0.00557 0.00557 2.09443 A64 2.08964 0.00155 0.00000 0.00641 0.00641 2.09605 A65 2.09481 -0.00056 0.00000 -0.00237 -0.00237 2.09245 A66 2.09873 -0.00099 0.00000 -0.00404 -0.00404 2.09469 A67 2.09374 -0.00108 0.00000 -0.00469 -0.00469 2.08904 A68 2.08823 0.00109 0.00000 0.00572 0.00572 2.09396 A69 2.10121 -0.00000 0.00000 -0.00103 -0.00103 2.10018 A70 2.10695 -0.00013 0.00000 -0.00046 -0.00046 2.10649 A71 2.07305 0.00086 0.00000 0.00515 0.00515 2.07820 A72 2.10319 -0.00073 0.00000 -0.00470 -0.00470 2.09849 A73 3.13997 0.00011 0.00000 0.00584 0.00584 3.14582 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00012 0.00000 -0.00838 -0.00838 -0.01219 D2 3.09026 -0.00036 0.00000 -0.01829 -0.01834 3.07192 D3 -0.00398 0.00018 0.00000 0.01089 0.01087 0.00689 D4 3.12623 0.00013 0.00000 0.00639 0.00637 3.13260 D5 -2.91536 -0.00038 0.00000 0.00499 0.00499 -2.91037 D6 -0.82793 0.00002 0.00000 0.00659 0.00656 -0.82137 D7 1.24156 0.00082 0.00000 0.01596 0.01599 1.25756 D8 0.00326 -0.00009 0.00000 -0.00318 -0.00317 0.00009 D9 3.13743 -0.00006 0.00000 -0.00231 -0.00231 3.13513 D10 -0.00592 0.00004 0.00000 0.00181 0.00181 -0.00410 D11 3.13374 0.00016 0.00000 0.00605 0.00606 3.13980 D12 -0.00440 -0.00006 0.00000 -0.00176 -0.00177 -0.00617 D13 -3.10779 -0.00006 0.00000 -0.00418 -0.00420 -3.11199 D14 0.00069 0.00009 0.00000 0.00310 0.00309 0.00378 D15 -3.13361 0.00006 0.00000 0.00224 0.00224 -3.13137 D16 0.00688 -0.00000 0.00000 -0.00011 -0.00011 0.00677 D17 -3.13288 -0.00012 0.00000 -0.00415 -0.00414 -3.13702 D18 3.10578 0.00009 0.00000 0.00295 0.00293 3.10871 D19 -0.03398 -0.00003 0.00000 -0.00110 -0.00110 -0.03508 D20 1.78485 0.00001 0.00000 0.00078 0.00077 1.78562 D21 -0.33109 0.00002 0.00000 -0.00131 -0.00131 -0.33240 D22 -2.40616 -0.00003 0.00000 -0.00103 -0.00103 -2.40719 D23 -1.31001 -0.00004 0.00000 -0.00235 -0.00235 -1.31237 D24 2.85723 -0.00004 0.00000 -0.00444 -0.00444 2.85279 D25 0.78216 -0.00009 0.00000 -0.00416 -0.00416 0.77800 D26 0.01084 0.00003 0.00000 0.00335 0.00332 0.01417 D27 -3.08508 0.00021 0.00000 0.01267 0.01265 -3.07243 D28 -0.01428 0.00013 0.00000 0.00532 0.00530 -0.00898 D29 3.14008 0.00006 0.00000 0.00025 0.00022 3.14030 D30 1.14233 -0.00014 0.00000 -0.00296 -0.00297 1.13936 D31 -0.95401 -0.00048 0.00000 -0.01097 -0.01096 -0.96497 D32 -3.01762 0.00022 0.00000 0.00165 0.00164 -3.01597 D33 -3.05064 -0.00003 0.00000 0.00001 0.00000 -3.05063 D34 1.13621 -0.00037 0.00000 -0.00800 -0.00799 1.12822 D35 -0.92740 0.00034 0.00000 0.00462 0.00461 -0.92279 D36 -0.96816 0.00012 0.00000 0.00093 0.00092 -0.96723 D37 -3.06450 -0.00022 0.00000 -0.00709 -0.00707 -3.07157 D38 1.15508 0.00049 0.00000 0.00554 0.00553 1.16062 D39 -0.06835 0.00063 0.00000 0.06721 0.06721 -0.00113 D40 3.13839 0.00062 0.00000 0.06593 0.06592 -3.07887 D41 1.96239 0.00085 0.00000 0.07093 0.07094 2.03333 D42 -1.11406 0.00083 0.00000 0.06965 0.06966 -1.04441 D43 -2.19563 -0.00070 0.00000 0.05171 0.05172 -2.14391 D44 1.01111 -0.00072 0.00000 0.05044 0.05043 1.06153 D45 0.11940 -0.00021 0.00000 0.00653 0.00651 0.12591 D46 -3.00547 -0.00046 0.00000 -0.00785 -0.00787 -3.01333 D47 -1.93535 0.00015 0.00000 0.00855 0.00858 -1.92677 D48 1.22297 -0.00010 0.00000 -0.00583 -0.00579 1.21718 D49 2.24049 0.00061 0.00000 0.02046 0.02044 2.26093 D50 -0.88438 0.00036 0.00000 0.00608 0.00607 -0.87831 D51 -3.10331 -0.00013 0.00000 -0.00736 -0.00736 -3.11067 D52 -0.04668 0.00036 0.00000 0.01335 0.01333 -0.03334 D53 -0.02523 -0.00003 0.00000 -0.00570 -0.00570 -0.03093 D54 3.03141 0.00046 0.00000 0.01500 0.01499 3.04640 D55 0.06554 -0.00003 0.00000 -0.00218 -0.00220 0.06334 D56 -3.12508 0.00012 0.00000 0.00251 0.00249 -3.12259 D57 -3.01155 -0.00005 0.00000 -0.00350 -0.00353 -3.01508 D58 0.08102 0.00011 0.00000 0.00119 0.00116 0.08218 D59 -3.13714 -0.00032 0.00000 -0.01383 -0.01376 3.13228 D60 -0.06654 0.00026 0.00000 0.00781 0.00782 -0.05871 D61 0.08625 -0.00075 0.00000 -0.03348 -0.03347 0.05279 D62 -3.12633 -0.00017 0.00000 -0.01184 -0.01188 -3.13821 D63 -3.11421 0.00053 0.00000 0.01917 0.01922 -3.09499 D64 0.10723 -0.00004 0.00000 -0.00180 -0.00177 0.10546 D65 0.09916 0.00001 0.00000 -0.00243 -0.00242 0.09674 D66 -2.96259 -0.00056 0.00000 -0.02340 -0.02341 -2.98599 D67 -0.04212 -0.00009 0.00000 -0.00303 -0.00303 -0.04514 D68 3.01588 0.00051 0.00000 0.01889 0.01892 3.03480 D69 3.04383 0.00028 0.00000 0.00872 0.00868 3.05251 D70 -0.04752 0.00009 0.00000 0.00377 0.00375 -0.04377 D71 0.07647 0.00008 0.00000 0.00294 0.00293 0.07939 D72 -3.11690 -0.00009 0.00000 -0.00751 -0.00750 -3.12440 D73 -3.08151 0.00032 0.00000 0.01701 0.01700 -3.06450 D74 0.00831 0.00015 0.00000 0.00656 0.00657 0.01489 D75 0.01123 -0.00019 0.00000 -0.01172 -0.01173 -0.00050 D76 3.13918 -0.00010 0.00000 -0.00625 -0.00627 3.13292 D77 -3.11789 -0.00014 0.00000 -0.00674 -0.00674 -3.12462 D78 0.01007 -0.00004 0.00000 -0.00126 -0.00128 0.00879 D79 -3.04736 0.00000 0.00000 -0.00001 -0.00001 -3.04737 D80 0.09332 0.00001 0.00000 0.00015 0.00015 0.09347 D81 0.10850 -0.00008 0.00000 -0.00569 -0.00569 0.10280 D82 -3.03401 -0.00008 0.00000 -0.00553 -0.00553 -3.03954 D83 -3.13789 -0.00002 0.00000 -0.00073 -0.00073 -3.13862 D84 0.01312 -0.00005 0.00000 -0.00241 -0.00241 0.01070 D85 0.00460 -0.00002 0.00000 -0.00089 -0.00089 0.00372 D86 -3.12757 -0.00006 0.00000 -0.00257 -0.00257 -3.13015 D87 3.13805 0.00003 0.00000 0.00118 0.00118 3.13924 D88 -0.00296 0.00003 0.00000 0.00145 0.00145 -0.00151 D89 -0.00442 0.00003 0.00000 0.00133 0.00133 -0.00309 D90 3.13775 0.00004 0.00000 0.00160 0.00160 3.13936 D91 -0.00150 -0.00000 0.00000 -0.00013 -0.00013 -0.00163 D92 -3.13986 -0.00002 0.00000 -0.00063 -0.00063 -3.14049 D93 3.13085 0.00004 0.00000 0.00155 0.00155 3.13239 D94 -0.00751 0.00003 0.00000 0.00105 0.00105 -0.00646 D95 -0.00185 0.00002 0.00000 0.00073 0.00073 -0.00112 D96 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D97 3.13653 0.00003 0.00000 0.00121 0.00121 3.13774 D98 -0.00332 0.00001 0.00000 0.00050 0.00050 -0.00283 D99 0.00203 -0.00001 0.00000 -0.00029 -0.00029 0.00174 D100 -3.14030 -0.00001 0.00000 -0.00064 -0.00064 -3.14094 D101 -3.14131 0.00001 0.00000 0.00043 0.00043 -3.14087 D102 -0.00045 0.00000 0.00000 0.00008 0.00008 -0.00037 D103 0.00114 -0.00002 0.00000 -0.00076 -0.00076 0.00038 D104 -3.14105 -0.00002 0.00000 -0.00103 -0.00102 3.14111 D105 -3.13971 -0.00001 0.00000 -0.00041 -0.00041 -3.14012 D106 0.00129 -0.00002 0.00000 -0.00067 -0.00067 0.00061 Item Value Threshold Converged? Maximum Force 0.008989 0.000002 NO RMS Force 0.001416 0.000001 NO Maximum Displacement 0.193167 0.000006 NO RMS Displacement 0.037726 0.000004 NO Predicted change in Energy=-8.804627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188016 5.336966 7.728342 2 9 0 -0.375733 7.439420 1.472925 3 9 0 3.037152 10.158878 4.731708 4 8 0 2.697567 5.921491 5.026876 5 1 0 1.747719 5.739765 4.995852 6 7 0 5.169695 6.095581 1.631080 7 7 0 4.927642 8.148343 2.542942 8 7 0 4.744181 7.188669 3.479840 9 7 0 1.861283 7.713238 8.747220 10 7 0 -0.094911 9.164297 15.949149 11 6 0 5.182148 7.443925 1.455483 12 6 0 4.887677 5.973485 2.915422 13 6 0 4.401404 7.531433 4.836909 14 6 0 2.898381 7.314813 5.136687 15 6 0 2.015463 8.111606 4.108809 16 6 0 1.170894 7.416988 3.238238 17 6 0 0.422665 8.125865 2.309009 18 6 0 0.439714 9.525695 2.267177 19 6 0 1.314859 10.180081 3.104082 20 6 0 2.104579 9.500737 3.986285 21 6 0 2.538857 7.830779 6.471298 22 6 0 2.184168 7.107808 7.597927 23 6 0 1.766661 5.490815 9.359419 24 6 0 1.633083 6.832135 9.734262 25 6 0 1.265696 7.310944 11.076493 26 6 0 1.129026 6.429337 12.158085 27 6 0 0.778929 6.900166 13.413173 28 6 0 0.560747 8.272100 13.605328 29 6 0 0.697953 9.163272 12.531071 30 6 0 1.047542 8.681721 11.280677 31 6 0 0.199306 8.761538 14.898702 32 1 0 5.389184 7.918765 0.505548 33 1 0 4.780366 5.055054 3.474188 34 1 0 1.124317 6.334529 3.225493 35 1 0 -0.270746 10.041955 1.622730 36 1 0 2.546007 8.907703 6.604202 37 1 0 1.620421 4.609163 9.968430 38 1 0 1.301898 5.365903 12.032073 39 1 0 0.675918 6.212865 14.245697 40 1 0 0.529326 10.224140 12.682035 41 1 0 1.155560 9.362644 10.444114 42 1 0 4.666482 8.575682 4.990043 43 1 0 4.973902 6.905704 5.525979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079786 0.000000 3 F 5.740356 5.446366 0.000000 4 O 2.810557 4.937596 4.261207 0.000000 5 H 2.796893 4.450718 4.610961 0.967573 0.000000 6 N 6.829533 5.708125 5.538233 4.203946 4.812298 7 N 6.503673 5.456491 3.522343 4.012734 4.682939 8 N 5.292689 5.504916 3.647363 2.861414 3.657375 9 N 2.606058 7.615418 4.846458 4.213157 4.240313 10 N 9.351037 14.581328 11.688883 11.730719 11.623142 11 C 7.263117 5.557910 4.765043 4.609317 5.218589 12 C 5.554955 5.650951 4.923499 3.042618 3.773877 13 C 4.251489 5.843448 2.962384 2.351821 3.205835 14 C 3.336641 4.915130 2.876104 1.411995 1.955667 15 C 4.563926 3.621814 2.371323 2.470773 2.546401 16 C 5.051937 2.347102 3.637490 2.786839 2.497000 17 C 6.345360 1.344501 4.103432 4.173877 3.829930 18 C 7.101150 2.376622 3.636140 5.069924 4.846628 19 C 6.752921 3.609709 2.369790 4.872844 4.845881 20 C 5.598834 4.088759 1.363267 3.774316 3.910432 21 C 2.814668 5.799287 2.948646 2.399359 2.678652 22 C 1.775642 6.646706 4.272215 2.877712 2.972006 23 C 1.691633 8.401411 6.694824 4.452303 4.370704 24 C 2.562654 8.523721 6.169617 4.911403 4.864046 25 C 3.994669 9.743681 7.176704 6.370141 6.298821 26 C 4.683733 10.837768 8.526517 7.319315 7.221902 27 C 6.061883 12.008062 9.543930 8.658461 8.551981 28 C 6.767717 12.196949 9.403917 9.147743 9.052332 29 C 6.318791 11.243090 8.203240 8.415494 8.342777 30 C 5.010704 9.988044 7.002109 7.032175 6.974553 31 C 8.191260 13.502969 10.647708 10.571666 10.468770 32 H 8.311553 5.865139 5.330159 5.628172 6.178279 33 H 4.989748 6.022924 5.537975 2.738541 3.461393 34 H 4.733100 2.557817 4.533571 2.427076 1.968894 35 H 8.090794 2.608956 4.541102 6.113700 5.827606 36 H 3.760586 6.084605 2.304972 3.380590 3.641412 37 H 2.422779 9.174345 7.760781 5.225075 5.101079 38 H 4.394103 10.890800 8.903878 7.164451 7.060237 39 H 6.747560 12.874553 10.567045 9.442385 9.323745 40 H 7.153656 11.585247 8.336735 9.045193 8.981732 41 H 4.964622 9.301929 6.066791 6.600438 6.569586 42 H 4.912266 6.251811 2.286474 3.304953 4.069599 43 H 3.882332 6.732807 3.868463 2.529719 3.471124 6 7 8 9 10 6 N 0.000000 7 N 2.259184 0.000000 8 N 2.189479 1.353665 0.000000 9 N 8.012607 6.934331 6.027567 0.000000 10 N 15.560855 14.352164 13.520488 7.602634 0.000000 11 C 1.359787 1.320434 2.086862 8.016864 15.520097 12 C 1.320597 2.206885 1.347528 6.796740 14.313822 13 C 3.595732 2.433062 1.441048 4.666455 12.098139 14 C 4.351399 3.397085 2.483552 3.777601 11.370564 15 C 4.489174 3.306672 2.948443 4.658039 12.072924 16 C 4.507714 3.889919 3.588715 5.559972 12.892735 17 C 5.207297 4.511103 4.574350 6.609875 13.689399 18 C 5.877331 4.702621 5.045857 6.877269 13.697182 19 C 5.806259 4.182708 4.566179 6.182952 12.962061 20 C 5.151410 3.447013 3.545369 5.091252 12.168034 21 C 5.775806 4.608592 3.771548 2.377550 9.926967 22 C 6.748425 5.844847 4.849623 1.338535 8.897543 23 C 8.466027 7.969857 6.805717 2.307142 7.770744 24 C 8.871961 8.018828 6.994557 1.342635 6.859284 25 C 10.292432 9.323764 8.356072 2.437637 5.387852 26 C 11.280791 10.480240 9.431748 3.717338 4.832204 27 C 12.599361 11.701781 10.699418 4.858363 3.510137 28 C 13.013926 11.893758 11.009108 5.060132 2.592180 29 C 12.174441 10.894176 10.109194 4.215858 3.508831 30 C 10.807174 9.575369 8.760560 2.831702 4.830394 31 C 14.416723 13.243790 12.390328 6.457695 1.162849 32 H 2.153833 2.101595 3.129774 8.967357 16.435677 33 H 2.152050 3.233781 2.133929 6.587250 14.009956 34 H 4.354806 4.268616 3.727957 5.738766 13.091430 35 H 6.721038 5.608547 6.061319 7.792743 14.354355 36 H 6.286789 4.768926 4.189115 2.547178 9.714336 37 H 9.182495 8.865742 7.649414 3.344346 7.711070 38 H 11.120834 10.532407 9.397472 4.075923 5.632261 39 H 13.391653 12.600703 11.550179 5.821465 3.493834 40 H 12.676815 11.245236 10.566905 4.854019 3.490984 41 H 10.220399 8.839211 8.130528 2.469420 5.648755 42 H 4.205563 2.497824 2.051964 4.767529 11.963250 43 H 3.983074 3.231842 2.078347 4.551582 11.808327 11 12 13 14 15 11 C 0.000000 12 C 2.092924 0.000000 13 C 3.471493 2.521066 0.000000 14 C 4.333997 3.269629 1.547859 0.000000 15 C 4.184954 3.774301 2.561141 1.571928 0.000000 16 C 4.389658 4.000298 3.606250 2.568805 1.397743 17 C 4.883260 4.993677 4.751209 3.844833 2.403433 18 C 5.242451 5.729117 5.125972 4.378029 2.806108 19 C 5.016010 5.522325 4.420948 3.853413 2.403937 20 C 4.484069 4.618862 3.142789 2.594573 1.397368 21 C 5.682873 4.648736 2.495980 1.475352 2.436012 22 C 6.843280 5.524627 3.566345 2.571119 3.634558 23 C 8.829066 7.176267 5.617748 4.737006 5.873615 24 C 9.028196 7.604356 5.668922 4.792875 5.781780 25 C 10.388461 9.028323 6.986679 6.160111 7.053498 26 C 11.489251 9.988096 8.094609 7.294841 8.270831 27 C 12.754229 11.311203 9.331298 8.553609 9.464026 28 C 13.025436 11.759254 9.601271 8.837354 9.608633 29 C 12.071985 10.963085 8.693594 7.933196 8.589315 30 C 10.731335 9.594721 7.354842 6.560690 7.259311 31 C 14.397394 13.166361 10.973170 10.231078 10.960959 32 H 1.081995 3.137374 4.459420 5.293044 4.939907 33 H 3.153300 1.080394 2.851855 3.378207 4.170126 34 H 4.563956 3.793333 3.842986 2.785844 2.175406 35 H 6.042499 6.695732 6.201827 5.461554 3.890192 36 H 5.966674 5.263093 2.908598 2.194326 2.672496 37 H 9.653604 7.891848 6.527331 5.683262 6.838006 38 H 11.455950 9.815309 8.128151 7.341209 8.415829 39 H 13.616579 12.090135 10.205056 9.440747 10.399813 40 H 12.466508 11.508693 9.153669 8.426677 8.953860 41 H 10.034460 9.060701 6.732725 5.949775 6.514646 42 H 3.746985 3.335327 1.088197 2.176575 2.831933 43 H 4.111203 2.773351 1.092753 2.150977 3.494987 16 17 18 19 20 16 C 0.000000 17 C 1.387739 0.000000 18 C 2.433974 1.400559 0.000000 19 C 2.770092 2.376543 1.376413 0.000000 20 C 2.402780 2.744515 2.393268 1.365082 0.000000 21 C 3.534858 4.678674 4.995375 4.284335 3.025333 22 C 4.486558 5.666744 6.107880 5.512640 4.333174 23 C 6.444683 7.645789 8.266858 7.830874 6.712989 24 C 6.538654 7.633690 8.027251 7.434332 6.354760 25 C 7.839546 8.845540 9.120933 8.473116 7.467929 26 C 8.974457 10.019054 10.387139 9.801917 8.784276 27 C 10.195589 11.177285 11.456077 10.831547 9.868461 28 C 10.420176 11.298110 11.407885 10.699778 9.819315 29 C 9.467308 10.278256 10.273537 9.501715 8.666362 30 C 8.142211 9.010565 9.073309 8.317046 7.415947 31 C 11.777870 12.607710 12.656902 11.931881 11.102131 32 H 5.051074 5.287880 5.493889 5.335359 5.040516 33 H 4.320034 5.456838 6.347028 6.197792 5.214037 34 H 1.083536 2.130995 3.401557 3.852184 3.400675 35 H 3.402741 2.150163 1.089308 2.174311 3.394331 36 H 3.929743 4.854744 4.860882 3.922437 2.720301 37 H 7.306261 8.512846 9.212799 8.845777 7.742607 38 H 9.030817 10.145364 10.648964 10.143249 9.081621 39 H 11.084182 12.091660 12.430430 11.844097 10.867691 40 H 9.873045 10.583658 10.438637 9.610213 8.866837 41 H 7.463944 8.261156 8.209831 7.387127 6.528649 42 H 4.078054 5.039867 5.116844 4.167052 2.902862 43 H 4.467442 5.705388 6.167901 5.475009 4.163876 21 22 23 24 25 21 C 0.000000 22 C 1.384841 0.000000 23 C 3.796441 2.427310 0.000000 24 C 3.530531 2.223424 1.399102 0.000000 25 C 4.806141 3.603509 2.551897 1.471672 0.000000 26 C 6.024219 4.729555 3.019922 2.508234 1.402052 27 C 7.221704 5.986225 4.403953 3.777379 2.421931 28 C 7.416339 6.330872 5.217041 4.267149 2.795672 29 C 6.471887 5.547042 4.968747 3.759097 2.422653 30 C 5.106687 4.163144 3.793447 2.480973 1.402965 31 C 8.795508 7.744406 6.621018 5.696469 4.225008 32 H 6.612283 7.825064 9.869582 10.022885 11.362988 33 H 4.659580 5.287653 6.626331 7.228550 8.673926 34 H 3.843818 4.565022 6.224911 6.547559 7.912748 35 H 6.024266 7.094985 9.204361 8.928856 9.959554 36 H 1.085117 2.087591 4.457995 3.865059 4.918355 37 H 4.842755 3.490032 1.081477 2.235308 2.941641 38 H 6.207085 4.845027 2.715637 2.745807 2.167401 39 H 8.156561 6.875216 5.058339 4.653248 3.405506 40 H 6.952672 6.188553 5.913978 4.627456 3.406863 41 H 4.476985 3.774004 4.067071 2.671216 2.149769 42 H 2.697366 3.888136 6.084145 5.894835 7.085886 43 H 2.771071 3.480866 5.194571 5.373651 6.687542 26 27 28 29 30 26 C 0.000000 27 C 1.385458 0.000000 28 C 2.411065 1.402402 0.000000 29 C 2.792731 2.430289 1.402513 0.000000 30 C 2.418619 2.791707 2.410137 1.384770 0.000000 31 C 3.716790 2.451013 1.429337 2.452696 3.716985 32 H 12.495958 13.744045 13.965776 12.968024 11.641966 33 H 9.520032 10.871953 11.436546 10.750381 9.382322 34 H 8.933096 10.209214 10.574156 9.735366 8.390542 35 H 11.225154 12.246926 12.141105 10.986463 9.841955 36 H 6.244657 7.315384 7.304862 6.213565 4.915880 37 H 2.889479 4.221736 5.269445 5.306410 4.316933 38 H 1.084738 2.129530 3.386801 3.877339 3.409390 39 H 2.147159 1.084478 2.159580 3.412525 3.876171 40 H 3.877459 3.412574 2.159610 1.084742 2.147419 41 H 3.397454 3.875688 3.396522 2.145820 1.084049 42 H 8.276546 9.427064 9.548422 8.541756 7.258103 43 H 7.680808 8.933401 9.306925 8.511854 7.189373 31 32 33 34 35 31 C 0.000000 32 H 15.323446 0.000000 33 H 12.854714 4.169451 0.000000 34 H 11.958672 5.300660 3.881444 0.000000 35 H 13.345856 6.147426 7.335586 4.273179 0.000000 36 H 8.621316 6.801121 5.443552 4.478627 5.834012 37 H 6.600710 10.709958 7.235970 6.977838 10.136196 38 H 4.578604 12.493350 9.243039 8.861469 11.519249 39 H 2.673819 14.625891 11.585010 11.029994 13.224879 40 H 2.676141 13.311642 11.383112 10.242523 11.089705 41 H 4.595553 10.898783 8.959600 7.828087 8.961732 42 H 10.870682 4.589612 3.834789 4.547894 6.153453 43 H 10.681237 5.138432 2.769876 4.520817 7.251053 36 37 38 39 40 36 H 0.000000 37 H 5.536442 0.000000 38 H 6.599540 2.220976 0.000000 39 H 8.315758 4.664650 2.451393 0.000000 40 H 6.537588 6.331043 4.962034 4.307766 0.000000 41 H 4.109165 4.799787 4.303135 4.960161 2.478434 42 H 2.685547 7.056636 8.438797 10.352519 8.888207 43 H 3.326445 6.021239 7.627834 9.746085 9.054027 41 42 43 41 H 0.000000 42 H 6.533971 0.000000 43 H 6.693604 1.780607 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): 0.3144415 0.0582606 0.0551625 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 2801.0651717652 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= -0.043018 0.016902 -0.009474 Rot= 0.999999 -0.000217 -0.000097 0.001479 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2166 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2848 2602. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54672300 A.U. after 13 cycles NFock= 13 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 -0.000237613 0.001693054 0.002327638 2 9 -0.001421421 -0.001012392 -0.001119569 3 9 0.001611540 0.001747874 0.002848459 4 8 -0.000014163 0.002242967 0.001133964 5 1 0.000649861 -0.000042053 0.000256918 6 7 0.000513989 -0.001093997 -0.001136325 7 7 0.000156668 0.001547433 0.001081100 8 7 0.000321536 0.000269320 -0.002839982 9 7 -0.000644519 -0.001170143 0.002541946 10 7 -0.000010315 -0.000141915 0.000091978 11 6 -0.000751659 -0.001606885 0.002252717 12 6 -0.000009080 0.000764996 0.000209402 13 6 0.000891194 0.000250190 0.001356762 14 6 -0.001335863 -0.002339012 -0.002820042 15 6 0.002605221 0.000234977 0.002672211 16 6 -0.000364593 -0.000247153 -0.000502728 17 6 0.001178421 0.002882714 0.000751703 18 6 -0.000500661 -0.005799474 0.000021745 19 6 0.001697215 0.008423682 0.000805549 20 6 -0.004958137 -0.006543802 -0.003327799 21 6 -0.000138689 0.000100942 0.000618296 22 6 0.000395456 -0.001186024 -0.002873979 23 6 0.000246576 -0.002443155 -0.003234238 24 6 0.000290907 0.004039738 0.000213593 25 6 -0.000126641 -0.000077642 0.000345396 26 6 0.000161529 -0.000242993 -0.000630826 27 6 -0.000190515 0.000526419 0.000606043 28 6 0.000165803 -0.000764191 -0.000364287 29 6 -0.000169809 0.000341140 0.000468839 30 6 0.000255804 -0.000652200 -0.000539601 31 6 -0.000038818 0.000446106 0.000062612 32 1 -0.000105689 -0.000054546 0.000215606 33 1 0.000024728 -0.000004629 -0.000211249 34 1 -0.000516088 0.000200296 -0.000275884 35 1 -0.000080386 -0.000045330 -0.000266553 36 1 0.000327979 0.000425677 -0.000385566 37 1 0.000043622 -0.000024372 0.000103208 38 1 -0.000061284 0.000091543 0.000065261 39 1 0.000006817 0.000037732 -0.000049754 40 1 0.000020583 -0.000108829 -0.000022997 41 1 -0.000031720 0.000088806 0.000021006 42 1 0.000038667 -0.000559386 -0.000171059 43 1 0.000103545 -0.000195483 -0.000299518 ------------------------------------------------------------------- Cartesian Forces: Max 0.008423682 RMS 0.001629404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004907092 RMS 0.000826355 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.33D-04 DEPred=-8.80D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6628D-01 Trust test= 1.06D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00367 0.01098 0.01138 0.01177 Eigenvalues --- 0.01335 0.01516 0.01538 0.01583 0.01688 Eigenvalues --- 0.01695 0.01701 0.01784 0.01820 0.01932 Eigenvalues --- 0.01995 0.02045 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02154 0.02171 0.02172 0.02177 Eigenvalues --- 0.02203 0.02206 0.02217 0.02237 0.02243 Eigenvalues --- 0.02255 0.02307 0.02413 0.02453 0.02469 Eigenvalues --- 0.02516 0.02561 0.04301 0.05487 0.05591 Eigenvalues --- 0.06619 0.07617 0.09405 0.12282 0.12872 Eigenvalues --- 0.15980 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16529 0.17205 0.18323 0.22002 0.22019 Eigenvalues --- 0.22109 0.22971 0.23471 0.23547 0.23667 Eigenvalues --- 0.23830 0.24073 0.24531 0.24957 0.24970 Eigenvalues --- 0.24978 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25874 0.27413 0.27611 0.28679 Eigenvalues --- 0.34097 0.34344 0.34946 0.34957 0.35107 Eigenvalues --- 0.35298 0.35354 0.35369 0.35422 0.35447 Eigenvalues --- 0.35522 0.35532 0.35783 0.35797 0.35881 Eigenvalues --- 0.39663 0.40976 0.41585 0.42345 0.42437 Eigenvalues --- 0.42830 0.43861 0.44232 0.45355 0.45430 Eigenvalues --- 0.46422 0.46573 0.46634 0.46880 0.47519 Eigenvalues --- 0.48208 0.48698 0.51557 0.51744 0.52369 Eigenvalues --- 0.53433 0.53809 0.53964 0.55639 0.56905 Eigenvalues --- 0.59293 0.62836 1.26279 RFO step: Lambda=-2.44275227D-03 EMin= 2.29842640D-03 Quartic linear search produced a step of 0.10039. Iteration 1 RMS(Cart)= 0.10488127 RMS(Int)= 0.00608107 Iteration 2 RMS(Cart)= 0.01094697 RMS(Int)= 0.00011179 Iteration 3 RMS(Cart)= 0.00010583 RMS(Int)= 0.00009835 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35548 -0.00131 -0.00067 -0.01500 -0.01567 3.33981 R2 3.19672 -0.00222 -0.00166 -0.03104 -0.03271 3.16401 R3 2.54074 0.00206 0.00081 0.01577 0.01658 2.55731 R4 2.57620 0.00350 0.00098 0.02165 0.02262 2.59883 R5 1.82845 -0.00064 -0.00048 -0.00819 -0.00867 1.81978 R6 2.66828 -0.00237 -0.00027 -0.01028 -0.01055 2.65773 R7 2.56963 -0.00015 0.00007 0.00066 0.00073 2.57036 R8 2.49557 -0.00063 0.00075 0.00950 0.01025 2.50581 R9 2.55806 -0.00145 0.00021 -0.00011 0.00011 2.55817 R10 2.49526 0.00022 0.00009 0.00165 0.00173 2.49699 R11 2.54646 0.00000 -0.00059 -0.00845 -0.00904 2.53742 R12 2.72319 0.00048 0.00041 0.00720 0.00760 2.73079 R13 2.52946 0.00184 0.00025 0.00745 0.00771 2.53718 R14 2.53721 -0.00151 -0.00057 -0.01128 -0.01185 2.52537 R15 2.19747 0.00004 0.00010 0.00140 0.00149 2.19896 R16 2.04467 -0.00023 0.00003 -0.00030 -0.00027 2.04441 R17 2.04165 -0.00011 -0.00010 -0.00181 -0.00191 2.03973 R18 2.92503 0.00098 0.00005 0.00475 0.00480 2.92983 R19 2.05639 -0.00055 -0.00014 -0.00381 -0.00395 2.05245 R20 2.06500 -0.00002 -0.00033 -0.00482 -0.00515 2.05985 R21 2.97051 -0.00071 0.00012 -0.00154 -0.00143 2.96909 R22 2.78801 -0.00030 -0.00002 -0.00125 -0.00127 2.78674 R23 2.64135 0.00060 -0.00019 -0.00136 -0.00167 2.63968 R24 2.64064 -0.00068 0.00022 0.00155 0.00188 2.64252 R25 2.62245 -0.00022 -0.00011 -0.00232 -0.00264 2.61981 R26 2.04759 -0.00018 -0.00006 -0.00146 -0.00152 2.04606 R27 2.64667 -0.00168 0.00014 -0.00241 -0.00236 2.64431 R28 2.60104 0.00322 0.00119 0.02459 0.02589 2.62693 R29 2.05849 0.00019 0.00009 0.00189 0.00197 2.06047 R30 2.57963 0.00182 0.00047 0.01099 0.01166 2.59130 R31 2.61697 -0.00096 -0.00050 -0.00945 -0.00995 2.60702 R32 2.05057 0.00038 0.00005 0.00201 0.00206 2.05263 R33 2.64392 0.00226 0.00093 0.01886 0.01979 2.66371 R34 2.04370 0.00007 -0.00004 -0.00037 -0.00041 2.04329 R35 2.78106 -0.00009 -0.00003 -0.00075 -0.00078 2.78028 R36 2.64949 -0.00008 0.00013 0.00160 0.00173 2.65122 R37 2.65122 -0.00042 0.00021 0.00191 0.00212 2.65334 R38 2.61814 0.00051 -0.00009 -0.00002 -0.00011 2.61803 R39 2.04986 -0.00011 -0.00021 -0.00341 -0.00362 2.04623 R40 2.65015 -0.00042 0.00015 0.00110 0.00126 2.65141 R41 2.04937 -0.00006 -0.00015 -0.00228 -0.00243 2.04694 R42 2.65036 -0.00006 0.00015 0.00191 0.00206 2.65242 R43 2.70106 0.00026 -0.00017 -0.00176 -0.00193 2.69912 R44 2.61684 0.00038 -0.00019 -0.00178 -0.00196 2.61487 R45 2.04987 -0.00011 -0.00012 -0.00205 -0.00216 2.04770 R46 2.04856 0.00004 -0.00012 -0.00165 -0.00178 2.04678 A1 1.55037 0.00069 -0.00016 0.00041 0.00022 1.55059 A2 1.90439 0.00027 0.00168 0.02564 0.02732 1.93171 A3 1.79181 -0.00163 0.00065 0.00149 0.00214 1.79395 A4 1.79048 -0.00178 0.00083 0.00301 0.00385 1.79433 A5 1.91239 0.00105 -0.00017 0.00226 0.00208 1.91447 A6 2.11227 -0.00018 0.00067 0.00890 0.00956 2.12183 A7 2.25786 -0.00087 -0.00050 -0.01086 -0.01137 2.24649 A8 1.95561 0.00022 -0.00063 -0.00740 -0.00799 1.94762 A9 2.00520 0.00196 -0.00105 -0.00477 -0.00582 1.99937 A10 2.15351 -0.00092 0.00055 0.00307 0.00361 2.15712 A11 2.12446 -0.00104 0.00050 0.00168 0.00218 2.12664 A12 1.92487 0.00039 -0.00027 -0.00196 -0.00223 1.92264 A13 2.21780 -0.00038 0.00049 0.00461 0.00509 2.22288 A14 2.14052 -0.00001 -0.00022 -0.00266 -0.00289 2.13763 A15 1.96067 -0.00006 -0.00081 -0.01204 -0.01285 1.94782 A16 1.87846 0.00000 0.00049 0.00786 0.00840 1.88685 A17 1.91029 -0.00029 -0.00008 -0.00630 -0.00639 1.90390 A18 1.92152 0.00021 0.00030 0.00801 0.00833 1.92985 A19 1.88227 0.00011 0.00031 0.00442 0.00465 1.88692 A20 1.91042 0.00002 -0.00022 -0.00201 -0.00225 1.90817 A21 1.83500 -0.00094 0.00005 -0.00292 -0.00294 1.83205 A22 1.94921 0.00077 0.00075 0.02056 0.02129 1.97050 A23 1.96145 0.00033 0.00101 0.01189 0.01288 1.97433 A24 1.92605 0.00138 -0.00023 0.00892 0.00838 1.93443 A25 1.94216 0.00003 -0.00140 -0.02317 -0.02458 1.91758 A26 1.85185 -0.00147 -0.00019 -0.01481 -0.01511 1.83675 A27 2.08835 0.00135 -0.00025 0.00329 0.00289 2.09124 A28 2.12400 -0.00035 0.00069 0.00869 0.00922 2.13322 A29 2.06912 -0.00098 -0.00042 -0.01024 -0.01080 2.05832 A30 2.08173 -0.00035 -0.00061 -0.01168 -0.01269 2.06904 A31 2.12912 0.00075 0.00004 0.00601 0.00610 2.13522 A32 2.07060 -0.00040 0.00070 0.00694 0.00770 2.07830 A33 2.06663 -0.00032 -0.00049 -0.00827 -0.00871 2.05793 A34 2.09318 -0.00041 0.00020 0.00108 0.00134 2.09451 A35 2.12232 0.00072 0.00040 0.00807 0.00812 2.13044 A36 2.05416 0.00206 0.00157 0.03315 0.03473 2.08889 A37 2.07535 -0.00119 -0.00082 -0.01867 -0.01960 2.05575 A38 2.15207 -0.00088 -0.00061 -0.01350 -0.01422 2.13784 A39 2.12255 -0.00491 -0.00344 -0.07060 -0.07348 2.04906 A40 2.06645 -0.00186 -0.00107 -0.02380 -0.02535 2.04109 A41 2.10466 -0.00159 -0.00145 -0.02782 -0.02975 2.07491 A42 2.11122 0.00349 0.00254 0.05338 0.05597 2.16718 A43 2.23416 -0.00060 0.00013 -0.00132 -0.00122 2.23294 A44 2.04460 -0.00022 -0.00015 -0.00434 -0.00452 2.04008 A45 2.00442 0.00082 0.00003 0.00569 0.00568 2.01010 A46 1.96985 -0.00043 0.00059 0.00667 0.00724 1.97709 A47 2.18934 -0.00040 0.00004 -0.00144 -0.00144 2.18790 A48 2.12254 0.00082 -0.00068 -0.00587 -0.00658 2.11597 A49 1.94905 0.00015 0.00038 0.00582 0.00618 1.95523 A50 2.09729 -0.00001 -0.00048 -0.00642 -0.00691 2.09039 A51 2.23671 -0.00013 0.00009 0.00074 0.00083 2.23754 A52 1.99979 -0.00063 -0.00018 -0.00544 -0.00560 1.99419 A53 2.09372 0.00079 0.00045 0.01006 0.01050 2.10421 A54 2.18965 -0.00016 -0.00027 -0.00462 -0.00490 2.18475 A55 2.12156 0.00011 -0.00055 -0.00729 -0.00784 2.11372 A56 2.08224 -0.00019 0.00013 0.00097 0.00110 2.08334 A57 2.07938 0.00008 0.00042 0.00633 0.00674 2.08612 A58 2.10573 -0.00006 -0.00027 -0.00414 -0.00442 2.10131 A59 2.10749 0.00009 0.00040 0.00630 0.00670 2.11419 A60 2.06994 -0.00003 -0.00013 -0.00214 -0.00227 2.06767 A61 2.08966 -0.00005 -0.00027 -0.00407 -0.00434 2.08532 A62 2.09909 0.00002 -0.00029 -0.00396 -0.00425 2.09484 A63 2.09443 0.00003 0.00056 0.00803 0.00859 2.10302 A64 2.09605 0.00009 0.00064 0.00957 0.01021 2.10627 A65 2.09245 0.00008 -0.00024 -0.00300 -0.00323 2.08921 A66 2.09469 -0.00017 -0.00041 -0.00657 -0.00698 2.08771 A67 2.08904 -0.00004 -0.00047 -0.00693 -0.00740 2.08164 A68 2.09396 0.00003 0.00057 0.00831 0.00888 2.10284 A69 2.10018 0.00001 -0.00010 -0.00138 -0.00148 2.09870 A70 2.10649 -0.00001 -0.00005 -0.00074 -0.00079 2.10571 A71 2.07820 0.00010 0.00052 0.00800 0.00852 2.08672 A72 2.09849 -0.00008 -0.00047 -0.00726 -0.00773 2.09076 A73 3.14582 -0.00036 0.00059 -0.01489 -0.01430 3.13151 A74 3.14160 -0.00002 0.00004 -0.00064 -0.00060 3.14100 D1 -0.01219 0.00021 -0.00084 0.00394 0.00312 -0.00907 D2 3.07192 0.00022 -0.00184 -0.00882 -0.01070 3.06121 D3 0.00689 -0.00024 0.00109 -0.00262 -0.00153 0.00536 D4 3.13260 -0.00001 0.00064 0.00578 0.00638 3.13898 D5 -2.91037 -0.00077 0.00050 -0.01282 -0.01232 -2.92269 D6 -0.82137 0.00073 0.00066 0.00718 0.00770 -0.81367 D7 1.25756 -0.00039 0.00161 0.01061 0.01236 1.26991 D8 0.00009 0.00015 -0.00032 0.00258 0.00228 0.00237 D9 3.13513 0.00004 -0.00023 -0.00173 -0.00196 3.13316 D10 -0.00410 -0.00006 0.00018 0.00015 0.00032 -0.00378 D11 3.13980 -0.00004 0.00061 0.00608 0.00669 -3.13669 D12 -0.00617 0.00012 -0.00018 0.00394 0.00378 -0.00238 D13 -3.11199 0.00007 -0.00042 -0.00375 -0.00424 -3.11623 D14 0.00378 -0.00017 0.00031 -0.00411 -0.00381 -0.00002 D15 -3.13137 -0.00006 0.00023 0.00012 0.00035 -3.13102 D16 0.00677 -0.00003 -0.00001 -0.00269 -0.00269 0.00407 D17 -3.13702 -0.00005 -0.00042 -0.00829 -0.00868 3.13749 D18 3.10871 0.00005 0.00029 0.00640 0.00666 3.11537 D19 -0.03508 0.00004 -0.00011 0.00080 0.00067 -0.03441 D20 1.78562 0.00017 0.00008 0.00804 0.00808 1.79370 D21 -0.33240 -0.00006 -0.00013 0.00023 0.00010 -0.33230 D22 -2.40719 0.00008 -0.00010 0.00161 0.00154 -2.40565 D23 -1.31237 0.00006 -0.00024 -0.00176 -0.00204 -1.31440 D24 2.85279 -0.00017 -0.00045 -0.00956 -0.01001 2.84278 D25 0.77800 -0.00003 -0.00042 -0.00819 -0.00857 0.76943 D26 0.01417 -0.00012 0.00033 -0.00423 -0.00391 0.01026 D27 -3.07243 -0.00008 0.00127 0.00783 0.00910 -3.06333 D28 -0.00898 -0.00007 0.00053 0.00229 0.00281 -0.00617 D29 3.14030 0.00003 0.00002 0.00283 0.00284 -3.14004 D30 1.13936 0.00025 -0.00030 -0.00547 -0.00582 1.13354 D31 -0.96497 -0.00085 -0.00110 -0.03302 -0.03413 -0.99910 D32 -3.01597 0.00008 0.00016 -0.00590 -0.00567 -3.02164 D33 -3.05063 0.00036 0.00000 0.00203 0.00196 -3.04867 D34 1.12822 -0.00074 -0.00080 -0.02551 -0.02634 1.10188 D35 -0.92279 0.00019 0.00046 0.00160 0.00212 -0.92067 D36 -0.96723 0.00058 0.00009 0.00686 0.00691 -0.96032 D37 -3.07157 -0.00053 -0.00071 -0.02068 -0.02139 -3.09296 D38 1.16062 0.00040 0.00056 0.00643 0.00706 1.16768 D39 -0.00113 -0.00076 0.00675 -0.15871 -0.15201 -0.15314 D40 -3.07887 -0.00116 0.00662 -0.19080 -0.18436 3.01995 D41 2.03333 -0.00057 0.00712 -0.14409 -0.13680 1.89653 D42 -1.04441 -0.00098 0.00699 -0.17618 -0.16916 -1.21356 D43 -2.14391 -0.00065 0.00519 -0.17592 -0.17065 -2.31456 D44 1.06153 -0.00106 0.00506 -0.20801 -0.20300 0.85853 D45 0.12591 -0.00058 0.00065 -0.01500 -0.01440 0.11151 D46 -3.01333 -0.00053 -0.00079 -0.02884 -0.02965 -3.04298 D47 -1.92677 0.00037 0.00086 -0.00361 -0.00257 -1.92934 D48 1.21718 0.00042 -0.00058 -0.01745 -0.01782 1.19936 D49 2.26093 -0.00041 0.00205 0.00769 0.00957 2.27050 D50 -0.87831 -0.00036 0.00061 -0.00615 -0.00569 -0.88399 D51 -3.11067 0.00004 -0.00074 -0.01445 -0.01527 -3.12594 D52 -0.03334 -0.00002 0.00134 0.00920 0.01048 -0.02286 D53 -0.03093 0.00045 -0.00057 0.01731 0.01642 -0.01451 D54 3.04640 0.00039 0.00150 0.04096 0.04217 3.08857 D55 0.06334 -0.00072 -0.00022 -0.03232 -0.03269 0.03065 D56 -3.12259 0.00015 0.00025 0.01228 0.01234 -3.11024 D57 -3.01508 -0.00120 -0.00035 -0.06454 -0.06493 -3.08001 D58 0.08218 -0.00033 0.00012 -0.01993 -0.01990 0.06228 D59 3.13228 0.00005 -0.00138 -0.01833 -0.01978 3.11250 D60 -0.05871 -0.00007 0.00079 0.00236 0.00293 -0.05578 D61 0.05279 0.00006 -0.00336 -0.04118 -0.04464 0.00814 D62 -3.13821 -0.00005 -0.00119 -0.02049 -0.02193 3.12305 D63 -3.09499 -0.00028 0.00193 0.00668 0.00848 -3.08651 D64 0.10546 -0.00016 -0.00018 -0.01090 -0.01111 0.09434 D65 0.09674 -0.00017 -0.00024 -0.01406 -0.01442 0.08232 D66 -2.98599 -0.00005 -0.00235 -0.03164 -0.03402 -3.02001 D67 -0.04514 0.00023 -0.00030 0.01031 0.01000 -0.03514 D68 3.03480 0.00010 0.00190 0.02863 0.03047 3.06527 D69 3.05251 0.00088 0.00087 0.05238 0.05306 3.10558 D70 -0.04377 -0.00001 0.00038 0.00663 0.00705 -0.03672 D71 0.07939 0.00002 0.00029 0.00479 0.00504 0.08443 D72 -3.12440 -0.00001 -0.00075 -0.00862 -0.00937 -3.13378 D73 -3.06450 -0.00004 0.00171 0.01835 0.02006 -3.04444 D74 0.01489 -0.00007 0.00066 0.00494 0.00565 0.02053 D75 -0.00050 0.00024 -0.00118 0.00087 -0.00031 -0.00081 D76 3.13292 0.00014 -0.00063 0.00037 -0.00026 3.13265 D77 -3.12462 -0.00001 -0.00068 -0.00828 -0.00897 -3.13359 D78 0.00879 -0.00011 -0.00013 -0.00878 -0.00892 -0.00013 D79 -3.04737 -0.00010 -0.00000 -0.00717 -0.00717 -3.05454 D80 0.09347 -0.00009 0.00002 -0.00657 -0.00656 0.08691 D81 0.10280 0.00001 -0.00057 -0.00657 -0.00714 0.09566 D82 -3.03954 0.00002 -0.00056 -0.00598 -0.00653 -3.04607 D83 -3.13862 -0.00001 -0.00007 -0.00116 -0.00123 -3.13985 D84 0.01070 -0.00001 -0.00024 -0.00375 -0.00399 0.00671 D85 0.00372 -0.00001 -0.00009 -0.00175 -0.00184 0.00188 D86 -3.13015 -0.00002 -0.00026 -0.00434 -0.00460 -3.13474 D87 3.13924 -0.00000 0.00012 0.00145 0.00157 3.14080 D88 -0.00151 0.00001 0.00015 0.00213 0.00228 0.00077 D89 -0.00309 0.00001 0.00013 0.00202 0.00216 -0.00093 D90 3.13936 0.00001 0.00016 0.00271 0.00287 -3.14096 D91 -0.00163 0.00001 -0.00001 0.00020 0.00019 -0.00144 D92 -3.14049 0.00000 -0.00006 -0.00071 -0.00077 -3.14126 D93 3.13239 0.00002 0.00016 0.00277 0.00292 3.13532 D94 -0.00646 0.00001 0.00011 0.00186 0.00196 -0.00450 D95 -0.00112 0.00000 0.00007 0.00110 0.00118 0.00005 D96 3.14149 0.00000 0.00000 0.00018 0.00018 -3.14151 D97 3.13774 0.00001 0.00012 0.00200 0.00212 3.13986 D98 -0.00283 0.00001 0.00005 0.00107 0.00112 -0.00170 D99 0.00174 -0.00001 -0.00003 -0.00083 -0.00086 0.00089 D100 -3.14094 -0.00000 -0.00006 -0.00104 -0.00110 3.14115 D101 -3.14087 -0.00001 0.00004 0.00010 0.00014 -3.14073 D102 -0.00037 -0.00000 0.00001 -0.00011 -0.00010 -0.00047 D103 0.00038 0.00000 -0.00008 -0.00075 -0.00082 -0.00044 D104 3.14111 -0.00000 -0.00010 -0.00143 -0.00153 3.13959 D105 -3.14012 -0.00000 -0.00004 -0.00054 -0.00059 -3.14070 D106 0.00061 -0.00001 -0.00007 -0.00123 -0.00129 -0.00068 Item Value Threshold Converged? Maximum Force 0.004907 0.000002 NO RMS Force 0.000826 0.000001 NO Maximum Displacement 0.700088 0.000006 NO RMS Displacement 0.110191 0.000004 NO Predicted change in Energy=-1.504372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.163340 5.348655 7.724496 2 9 0 -0.123398 7.509733 1.224682 3 9 0 2.666681 10.143300 5.081926 4 8 0 2.684045 5.898643 5.014135 5 1 0 1.746853 5.680689 4.975319 6 7 0 5.184725 6.028481 1.675407 7 7 0 4.929153 8.096544 2.540074 8 7 0 4.731943 7.157146 3.494645 9 7 0 1.850351 7.735889 8.726916 10 7 0 -0.028300 9.146065 15.959325 11 6 0 5.197567 7.372647 1.467742 12 6 0 4.884589 5.933397 2.963509 13 6 0 4.375683 7.516964 4.848100 14 6 0 2.866580 7.289068 5.120884 15 6 0 1.986048 8.101169 4.104154 16 6 0 1.280720 7.427965 3.103894 17 6 0 0.527029 8.172079 2.209360 18 6 0 0.401244 9.561347 2.319708 19 6 0 1.123742 10.242900 3.292278 20 6 0 1.905796 9.496860 4.136171 21 6 0 2.511924 7.819269 6.450466 22 6 0 2.158074 7.110050 7.579638 23 6 0 1.762441 5.514393 9.341644 24 6 0 1.631496 6.866488 9.717936 25 6 0 1.276913 7.340972 11.064688 26 6 0 1.146173 6.446200 12.137350 27 6 0 0.809664 6.908864 13.399110 28 6 0 0.601578 8.282053 13.598226 29 6 0 0.730914 9.187765 12.533775 30 6 0 1.066359 8.712663 11.278202 31 6 0 0.254559 8.764257 14.897125 32 1 0 5.417835 7.828561 0.511691 33 1 0 4.776184 5.031135 3.545947 34 1 0 1.330793 6.353157 2.983141 35 1 0 -0.299071 10.062994 1.651294 36 1 0 2.539222 8.898276 6.572310 37 1 0 1.629764 4.633775 9.954860 38 1 0 1.308801 5.384069 12.003452 39 1 0 0.710620 6.212751 14.223077 40 1 0 0.569080 10.247604 12.691052 41 1 0 1.166563 9.403864 10.450360 42 1 0 4.637769 8.559937 5.000248 43 1 0 4.942954 6.897358 5.542684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.221289 0.000000 3 F 5.497740 5.440454 0.000000 4 O 2.814192 4.983704 4.245234 0.000000 5 H 2.800300 4.572802 4.557668 0.962985 0.000000 6 N 6.795764 5.529325 5.905645 4.173411 4.778007 7 N 6.486821 5.253844 3.971019 3.999032 4.679082 8 N 5.268776 5.371348 3.962560 2.843689 3.644596 9 N 2.608006 7.760821 4.443869 4.225549 4.278906 10 N 9.329310 14.825529 11.250565 11.734554 11.653685 11 C 7.242241 5.328277 5.210012 4.589922 5.203196 12 C 5.514900 5.530668 5.208655 3.008101 3.735858 13 C 4.227254 5.776758 3.142133 2.346949 3.209180 14 C 3.322430 4.916203 2.861489 1.406412 1.965161 15 C 4.551334 3.618137 2.364233 2.483222 2.583576 16 C 5.143201 2.347268 3.634081 2.820846 2.602400 17 C 6.408273 1.353272 4.088454 4.205710 3.917336 18 C 7.075556 2.383998 3.619492 5.087880 4.891057 19 C 6.684232 3.646986 2.365041 4.926653 4.902516 20 C 5.490903 4.067317 1.375239 3.784662 3.910575 21 C 2.801535 5.860849 2.701475 2.404471 2.708305 22 C 1.767349 6.763898 3.962052 2.885473 2.999108 23 C 1.674323 8.568713 6.355284 4.441209 4.369519 24 C 2.561343 8.696481 5.770762 4.916333 4.889973 25 C 3.988980 9.940576 6.751143 6.377266 6.329122 26 C 4.659669 11.037627 8.109223 7.307876 7.227828 27 C 6.038869 12.224906 9.115132 8.651107 8.564285 28 C 6.748676 12.418802 8.958586 9.148985 9.079276 29 C 6.318210 11.464782 7.758241 8.436708 8.394163 30 C 5.014852 10.194892 6.557560 7.055080 7.027252 31 C 8.170458 13.735078 10.200894 10.572968 10.496550 32 H 8.292541 5.596004 5.814973 5.609830 6.165504 33 H 4.938425 5.961344 5.739639 2.699109 3.412019 34 H 4.917581 2.558225 4.533727 2.482501 2.143383 35 H 8.072933 2.594610 4.535567 6.127765 5.868522 36 H 3.750817 6.133083 1.946169 3.383294 3.678463 37 H 2.402141 9.357389 7.428025 5.207895 5.089751 38 H 4.363594 11.079328 8.508915 7.141893 7.048015 39 H 6.714806 13.089538 10.140811 9.423253 9.320831 40 H 7.155979 11.809026 7.893644 9.073125 9.043029 41 H 4.986845 9.506043 5.622918 6.643935 6.646415 42 H 4.884328 6.166566 2.529604 3.301472 4.080207 43 H 3.858113 6.684913 3.991222 2.525760 3.466591 6 7 8 9 10 6 N 0.000000 7 N 2.256070 0.000000 8 N 2.188269 1.353723 0.000000 9 N 7.984803 6.919979 6.001265 0.000000 10 N 15.521768 14.344132 13.490144 7.604319 0.000000 11 C 1.360174 1.321352 2.090833 8.001963 15.506795 12 C 1.326020 2.204651 1.342746 6.758139 14.260048 13 C 3.596680 2.443200 1.445071 4.633621 12.062685 14 C 4.339838 3.401001 2.478233 3.773040 11.371041 15 C 4.519556 3.332902 2.966921 4.639157 12.070397 16 C 4.386387 3.751794 3.483815 5.660184 13.035625 17 C 5.155022 4.415176 4.512576 6.664832 13.795600 18 C 5.981468 4.764050 5.090738 6.817956 13.652696 19 C 6.071835 4.433261 4.752046 6.028960 12.766532 20 C 5.369953 3.694469 3.724638 4.917218 11.985440 21 C 5.757776 4.605545 3.755499 2.372099 9.931340 22 C 6.722377 5.835174 4.828477 1.342616 8.896334 23 C 8.411154 7.934540 6.760472 2.306657 7.758188 24 C 8.832325 7.994328 6.958923 1.336367 6.848820 25 C 10.254376 9.304772 8.323255 2.439256 5.377677 26 C 11.222149 10.447118 9.384004 3.713519 4.824536 27 C 12.544379 11.674735 10.655719 4.857612 3.501707 28 C 12.970637 11.876238 10.973043 5.058398 2.591921 29 C 12.154081 10.894496 10.091458 4.225312 3.508922 30 C 10.787931 9.573696 8.742992 2.842145 4.826907 31 C 14.373755 13.228544 12.355013 6.455662 1.163639 32 H 2.156123 2.103560 3.133570 8.956866 16.432456 33 H 2.158825 3.229847 2.127089 6.535949 13.932253 34 H 4.082693 4.022923 3.532118 5.930670 13.342744 35 H 6.808076 5.656075 6.095326 7.752410 14.339939 36 H 6.262113 4.755362 4.160719 2.543229 9.734969 37 H 9.117692 8.823593 7.597717 3.343594 7.691784 38 H 11.050184 10.489042 9.341387 4.069401 5.620443 39 H 13.322748 12.563330 11.496181 5.816075 3.487820 40 H 12.666870 11.255205 10.557190 4.864641 3.500266 41 H 10.224414 8.856567 8.132752 2.493986 5.642948 42 H 4.214498 2.520336 2.059984 4.726183 11.925482 43 H 3.971049 3.233250 2.075206 4.517373 11.759102 11 12 13 14 15 11 C 0.000000 12 C 2.099217 0.000000 13 C 3.481830 2.513633 0.000000 14 C 4.334275 3.250304 1.550400 0.000000 15 C 4.218444 3.794977 2.570040 1.571173 0.000000 16 C 4.245203 3.904013 3.553727 2.569532 1.396858 17 C 4.796146 4.956689 4.712140 3.837992 2.392490 18 C 5.340503 5.803179 5.135020 4.368950 2.797851 19 C 5.306914 5.729212 4.519560 3.886697 2.447391 20 C 4.740101 4.790262 3.244560 2.601368 1.398363 21 C 5.678001 4.620057 2.476401 1.474681 2.420991 22 C 6.831014 5.488811 3.541845 2.565053 3.618135 23 C 8.789286 7.113648 5.570572 4.709926 5.845744 24 C 9.002153 7.554837 5.627520 4.778795 5.758879 25 C 10.366962 8.979182 6.948332 6.152929 7.037741 26 C 11.450442 9.919581 8.044217 7.273308 8.244789 27 C 12.721098 11.245369 9.284721 8.538412 9.444664 28 C 13.003798 11.702888 9.560017 8.830717 9.596191 29 C 12.070739 10.928583 8.668652 7.944625 8.591541 30 C 10.728824 9.562287 7.329907 6.571148 7.258562 31 C 14.377700 13.109620 10.932626 10.226129 10.951072 32 H 1.081855 3.144425 4.470751 5.295717 4.975668 33 H 3.158984 1.079381 2.834669 3.350414 4.185876 34 H 4.276417 3.578554 3.755512 2.793657 2.177516 35 H 6.122474 6.756168 6.209280 5.454729 3.884205 36 H 5.954070 5.226346 2.872892 2.191654 2.652013 37 H 9.605302 7.820608 6.475481 5.652222 6.810325 38 H 11.405180 9.736971 8.071807 7.309270 8.380943 39 H 13.571169 12.011575 10.150067 9.415760 10.372341 40 H 12.476015 11.483078 9.135563 8.446234 8.963805 41 H 10.052973 9.051011 6.726378 5.980445 6.530153 42 H 3.768505 3.332857 1.086108 2.183294 2.836385 43 H 4.110460 2.754046 1.090026 2.154688 3.501689 16 17 18 19 20 16 C 0.000000 17 C 1.386343 0.000000 18 C 2.437159 1.399308 0.000000 19 C 2.825595 2.411862 1.390112 0.000000 20 C 2.395129 2.714525 2.359528 1.371254 0.000000 21 C 3.587274 4.695878 4.955096 4.216063 2.921929 22 C 4.571992 5.712101 6.063182 5.409810 4.197377 23 C 6.542427 7.710968 8.218168 7.704644 6.555727 24 C 6.647094 7.700853 7.969289 7.276472 6.176585 25 C 7.961270 8.925799 9.064851 8.297891 7.283385 26 C 9.087645 10.095889 10.326914 9.625524 8.596651 27 C 10.319052 11.264373 11.399808 10.647182 9.679942 28 C 10.550910 11.389641 11.352607 10.503815 9.628459 29 C 9.608426 10.376259 10.226212 9.309828 8.485025 30 C 8.277422 9.100935 9.023151 8.131415 7.233826 31 C 11.912976 12.704499 12.603503 11.730914 10.911527 32 H 4.898542 5.188455 5.606929 5.656848 5.315495 33 H 4.261276 5.450441 6.416119 6.369236 5.341366 34 H 1.082729 2.133835 3.405391 3.907498 3.397496 35 H 3.398406 2.137624 1.090352 2.179356 3.369950 36 H 3.971845 4.859178 4.805750 3.817094 2.587335 37 H 7.407096 8.586524 9.169830 8.724010 7.588343 38 H 9.131289 10.213149 10.585282 9.976324 8.897503 39 H 11.199911 12.173827 12.369277 11.657407 10.675182 40 H 10.018503 10.685290 10.395378 9.415127 8.691169 41 H 7.608401 8.357055 8.168109 7.207215 6.357995 42 H 4.018371 4.983741 5.112364 4.254164 3.014653 43 H 4.431840 5.677707 6.173455 5.553680 4.237927 21 22 23 24 25 21 C 0.000000 22 C 1.379576 0.000000 23 C 3.772677 2.409837 0.000000 24 C 3.515580 2.215609 1.409575 0.000000 25 C 4.800527 3.602131 2.557539 1.471260 0.000000 26 C 6.007598 4.715652 3.010651 2.503147 1.402966 27 C 7.211808 5.977034 4.394924 3.772035 2.419621 28 C 7.413100 6.326110 5.208265 4.256901 2.785772 29 C 6.484707 5.558522 4.974677 3.758767 2.422184 30 C 5.118090 4.176074 3.803119 2.482372 1.404086 31 C 8.794018 7.739857 6.610498 5.685199 4.214086 32 H 6.611615 7.816532 9.832872 10.000845 11.346838 33 H 4.619177 5.238992 6.550289 7.165963 8.608815 34 H 3.945492 4.731286 6.428095 6.761020 8.141872 35 H 5.997337 7.064185 9.169574 8.889064 9.924974 36 H 1.086207 2.087519 4.441088 3.853192 4.919358 37 H 4.817298 3.471704 1.081261 2.245250 2.947056 38 H 6.181695 4.823941 2.703330 2.743225 2.170660 39 H 8.138739 6.858247 5.042065 4.644533 3.401322 40 H 6.972543 6.204490 5.919960 4.626023 3.405084 41 H 4.507780 3.806012 4.088068 2.681582 2.155249 42 H 2.677861 3.860610 6.032460 5.844829 7.039791 43 H 2.753887 3.456874 5.143963 5.329112 6.642980 26 27 28 29 30 26 C 0.000000 27 C 1.385401 0.000000 28 C 2.408547 1.403066 0.000000 29 C 2.801030 2.438933 1.403601 0.000000 30 C 2.425151 2.796038 2.404985 1.383730 0.000000 31 C 3.712778 2.448402 1.428315 2.447794 3.709216 32 H 12.462502 13.717385 13.952039 12.974790 11.646233 33 H 9.433535 10.786286 11.359758 10.696861 9.332964 34 H 9.156543 10.443792 10.813529 9.980455 8.628165 35 H 11.186031 12.214295 12.112477 10.966098 9.816576 36 H 6.238824 7.318082 7.314212 6.236414 4.934491 37 H 2.877848 4.208498 5.257491 5.310138 4.325042 38 H 1.082820 2.126499 3.382570 3.883722 3.415304 39 H 2.143470 1.083192 2.164333 3.421237 3.879226 40 H 3.884622 3.421463 2.165043 1.083598 2.144638 41 H 3.405015 3.879114 3.389208 2.139418 1.083108 42 H 8.221761 9.376636 9.502278 8.509508 7.224334 43 H 7.622907 8.877367 9.255090 8.477182 7.156779 31 32 33 34 35 31 C 0.000000 32 H 15.312598 0.000000 33 H 12.776170 4.176604 0.000000 34 H 12.203061 4.998880 3.732989 0.000000 35 H 13.320859 6.242947 7.393749 4.265345 0.000000 36 H 8.633667 6.794248 5.396077 4.562901 5.799041 37 H 6.586202 10.664408 7.150666 7.186830 10.106733 38 H 4.572793 12.446698 9.147496 9.072244 11.473655 39 H 2.678155 14.586666 11.485910 11.257908 13.186872 40 H 2.676939 13.330380 11.337734 10.487633 11.075379 41 H 4.584165 10.923920 8.934262 8.068032 8.944613 42 H 10.826008 4.614169 3.819239 4.458104 6.151997 43 H 10.628826 5.138438 2.738167 4.460395 7.255549 36 37 38 39 40 36 H 0.000000 37 H 5.518581 0.000000 38 H 6.584899 2.205150 0.000000 39 H 8.312044 4.642808 2.443619 0.000000 40 H 6.568192 6.334578 4.967288 4.318237 0.000000 41 H 4.144766 4.818073 4.311737 4.962306 2.467708 42 H 2.643814 7.000788 8.379322 10.295259 8.862895 43 H 3.292678 5.963920 7.565622 9.681455 9.025192 41 42 43 41 H 0.000000 42 H 6.516533 0.000000 43 H 6.680493 1.775258 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): 0.3190182 0.0587147 0.0551323 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 2803.3575849778 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.011478 0.012735 -0.006995 Rot= 0.999999 -0.000609 0.000162 -0.000790 Ang= -0.12 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= 37531107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2913 2744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3105 2944. Error on total polarization charges = 0.01004 SCF Done: E(RAPF) = -1753.54465165 A.U. after 15 cycles NFock= 15 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 0.000711574 -0.000491732 -0.002753506 2 9 -0.000237744 0.001978283 0.002535637 3 9 0.005030565 0.005250956 -0.003448255 4 8 0.004085926 0.000876161 0.000293260 5 1 -0.004804717 0.001219783 -0.001096885 6 7 -0.000387389 -0.002447021 0.001981748 7 7 -0.000743485 0.003995426 0.001653682 8 7 0.001255319 0.003937870 -0.000723842 9 7 -0.000533430 -0.002663121 0.001666153 10 7 0.000461595 -0.000203725 -0.001876242 11 6 -0.001254082 -0.003746874 0.006435788 12 6 0.002177990 -0.000339223 -0.006908971 13 6 -0.001148272 -0.000731462 -0.004802616 14 6 -0.002052877 0.004581438 -0.000968982 15 6 0.000661121 0.000513823 0.001705313 16 6 -0.000089972 -0.000641662 0.000529471 17 6 0.000149443 0.001725180 -0.002810152 18 6 0.001083114 -0.001913089 -0.001260461 19 6 -0.001913742 -0.003108765 -0.001371883 20 6 -0.001670807 -0.002560954 0.000524088 21 6 -0.000265331 -0.003206442 0.005784593 22 6 0.001921868 0.002460654 -0.003931225 23 6 -0.001410429 -0.000011137 0.004051848 24 6 -0.000170847 -0.000191143 0.001048257 25 6 0.000185225 -0.000796201 -0.000487105 26 6 -0.000358678 0.002771125 -0.000387608 27 6 0.000074125 0.002020244 -0.001369543 28 6 -0.000242937 0.000668966 0.000710013 29 6 0.000250318 -0.003139479 0.000449357 30 6 0.000408163 -0.001568876 -0.000609525 31 6 -0.000818642 0.000085808 0.003539568 32 1 -0.000188994 -0.000094787 0.000218527 33 1 -0.000118873 -0.000971473 -0.000652519 34 1 0.000822430 -0.000695691 0.000117175 35 1 -0.000116104 0.000058486 -0.000088177 36 1 -0.001125145 -0.003192635 0.000556213 37 1 -0.000331461 0.000192276 0.000930096 38 1 0.000328829 -0.000906075 -0.000558656 39 1 -0.000261475 0.000290525 0.001134836 40 1 -0.000225638 0.000334539 0.000811847 41 1 0.000344626 -0.000293777 -0.001169533 42 1 -0.000254780 0.001984297 -0.000557781 43 1 0.000773619 -0.001030496 0.001155998 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908971 RMS 0.002071236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012846512 RMS 0.002397572 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= 2.07D-03 DEPred=-1.50D-03 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.67D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00830 0.01111 0.01137 0.01177 Eigenvalues --- 0.01417 0.01517 0.01543 0.01577 0.01688 Eigenvalues --- 0.01696 0.01708 0.01786 0.01818 0.01944 Eigenvalues --- 0.02022 0.02065 0.02067 0.02081 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02171 0.02195 Eigenvalues --- 0.02202 0.02206 0.02209 0.02238 0.02254 Eigenvalues --- 0.02284 0.02313 0.02440 0.02451 0.02511 Eigenvalues --- 0.02548 0.03298 0.04400 0.05488 0.06420 Eigenvalues --- 0.06984 0.07424 0.09283 0.11087 0.12772 Eigenvalues --- 0.15993 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16100 Eigenvalues --- 0.16350 0.16932 0.19496 0.22001 0.22033 Eigenvalues --- 0.22125 0.22975 0.23478 0.23550 0.23671 Eigenvalues --- 0.23815 0.24072 0.24607 0.24962 0.24988 Eigenvalues --- 0.24991 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25867 0.27191 0.27437 0.28092 0.31305 Eigenvalues --- 0.34307 0.34354 0.34949 0.34958 0.35282 Eigenvalues --- 0.35310 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35528 0.35782 0.35793 0.35879 0.36426 Eigenvalues --- 0.39683 0.40988 0.41554 0.42303 0.42397 Eigenvalues --- 0.42880 0.43928 0.44288 0.45354 0.45514 Eigenvalues --- 0.46314 0.46591 0.46669 0.46851 0.47485 Eigenvalues --- 0.48226 0.48496 0.51518 0.51691 0.52295 Eigenvalues --- 0.53652 0.53835 0.54069 0.55557 0.57004 Eigenvalues --- 0.59382 0.63043 1.26317 RFO step: Lambda=-7.66383811D-04 EMin= 2.29902827D-03 Quartic linear search produced a step of -0.70225. Iteration 1 RMS(Cart)= 0.08804885 RMS(Int)= 0.00381216 Iteration 2 RMS(Cart)= 0.00621779 RMS(Int)= 0.00005815 Iteration 3 RMS(Cart)= 0.00002816 RMS(Int)= 0.00005621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33981 0.00163 0.01101 -0.00672 0.00429 3.34409 R2 3.16401 0.00475 0.02297 -0.01087 0.01210 3.17611 R3 2.55731 -0.00270 -0.01164 0.00640 -0.00524 2.55207 R4 2.59883 0.00288 -0.01589 0.01363 -0.00226 2.59657 R5 1.81978 0.00444 0.00609 -0.00105 0.00504 1.82482 R6 2.65773 -0.00192 0.00741 -0.00891 -0.00150 2.65624 R7 2.57036 -0.00059 -0.00051 -0.00047 -0.00098 2.56938 R8 2.50581 -0.00617 -0.00720 -0.00080 -0.00800 2.49782 R9 2.55817 -0.00321 -0.00008 -0.00383 -0.00391 2.55426 R10 2.49699 -0.00025 -0.00122 0.00063 -0.00058 2.49641 R11 2.53742 0.00417 0.00635 -0.00027 0.00607 2.54349 R12 2.73079 -0.00178 -0.00534 0.00189 -0.00345 2.72734 R13 2.53718 0.00184 -0.00542 0.00589 0.00048 2.53765 R14 2.52537 0.00103 0.00832 -0.00510 0.00321 2.52858 R15 2.19896 -0.00189 -0.00105 0.00001 -0.00104 2.19792 R16 2.04441 -0.00027 0.00019 -0.00085 -0.00066 2.04375 R17 2.03973 0.00047 0.00134 -0.00042 0.00093 2.04066 R18 2.92983 0.00059 -0.00337 0.00494 0.00157 2.93140 R19 2.05245 0.00177 0.00277 -0.00096 0.00181 2.05425 R20 2.05985 0.00173 0.00362 -0.00007 0.00355 2.06340 R21 2.96909 0.00053 0.00100 -0.00210 -0.00110 2.96799 R22 2.78674 0.00424 0.00089 0.00251 0.00340 2.79014 R23 2.63968 0.00139 0.00117 0.00144 0.00270 2.64237 R24 2.64252 0.00211 -0.00132 0.00100 -0.00035 2.64217 R25 2.61981 0.00053 0.00185 -0.00119 0.00077 2.62058 R26 2.04606 0.00072 0.00107 -0.00026 0.00081 2.04688 R27 2.64431 -0.00466 0.00166 -0.00708 -0.00540 2.63891 R28 2.62693 -0.00180 -0.01818 0.01179 -0.00647 2.62046 R29 2.06047 0.00015 -0.00139 0.00115 -0.00023 2.06024 R30 2.59130 0.00124 -0.00819 0.00730 -0.00099 2.59030 R31 2.60702 0.00163 0.00699 -0.00355 0.00344 2.61046 R32 2.05263 -0.00314 -0.00145 -0.00114 -0.00258 2.05005 R33 2.66371 -0.00124 -0.01390 0.00895 -0.00495 2.65876 R34 2.04329 0.00041 0.00029 0.00039 0.00067 2.04396 R35 2.78028 -0.00010 0.00055 -0.00053 0.00002 2.78030 R36 2.65122 -0.00103 -0.00121 -0.00031 -0.00152 2.64970 R37 2.65334 -0.00205 -0.00149 -0.00150 -0.00298 2.65036 R38 2.61803 0.00142 0.00008 0.00172 0.00180 2.61983 R39 2.04623 0.00101 0.00254 -0.00047 0.00208 2.04831 R40 2.65141 -0.00173 -0.00088 -0.00153 -0.00242 2.64899 R41 2.04694 0.00070 0.00171 -0.00027 0.00143 2.04837 R42 2.65242 -0.00103 -0.00144 -0.00019 -0.00164 2.65078 R43 2.69912 0.00156 0.00136 0.00109 0.00244 2.70157 R44 2.61487 0.00188 0.00138 0.00124 0.00262 2.61749 R45 2.04770 0.00048 0.00152 -0.00049 0.00102 2.04873 R46 2.04678 0.00074 0.00125 0.00018 0.00143 2.04821 A1 1.55059 0.00176 -0.00015 0.00423 0.00405 1.55464 A2 1.93171 -0.00402 -0.01919 0.00209 -0.01710 1.91461 A3 1.79395 -0.00270 -0.00150 -0.00887 -0.01037 1.78358 A4 1.79433 -0.00442 -0.00270 -0.01031 -0.01301 1.78132 A5 1.91447 0.00130 -0.00146 0.00575 0.00429 1.91876 A6 2.12183 -0.00272 -0.00671 -0.00102 -0.00772 2.11410 A7 2.24649 0.00142 0.00799 -0.00454 0.00346 2.24995 A8 1.94762 0.00333 0.00561 0.00270 0.00828 1.95590 A9 1.99937 0.00498 0.00409 0.01166 0.01576 2.01513 A10 2.15712 -0.00246 -0.00254 -0.00530 -0.00784 2.14928 A11 2.12664 -0.00251 -0.00153 -0.00640 -0.00793 2.11871 A12 1.92264 0.00084 0.00157 0.00177 0.00333 1.92596 A13 2.22288 -0.00148 -0.00357 -0.00261 -0.00618 2.21671 A14 2.13763 0.00064 0.00203 0.00084 0.00287 2.14050 A15 1.94782 0.00319 0.00902 0.00003 0.00906 1.95688 A16 1.88685 -0.00137 -0.00590 -0.00036 -0.00628 1.88057 A17 1.90390 -0.00060 0.00449 -0.00461 -0.00012 1.90378 A18 1.92985 -0.00135 -0.00585 0.00176 -0.00409 1.92576 A19 1.88692 -0.00064 -0.00327 0.00195 -0.00127 1.88566 A20 1.90817 0.00077 0.00158 0.00116 0.00275 1.91092 A21 1.83205 0.00455 0.00206 -0.00222 -0.00004 1.83201 A22 1.97050 -0.00413 -0.01495 0.00001 -0.01486 1.95564 A23 1.97433 -0.00562 -0.00904 -0.01161 -0.02056 1.95377 A24 1.93443 -0.00428 -0.00588 0.00774 0.00181 1.93623 A25 1.91758 -0.00000 0.01726 -0.00352 0.01360 1.93118 A26 1.83675 0.00907 0.01061 0.00959 0.02008 1.85683 A27 2.09124 -0.01082 -0.00203 -0.00774 -0.00975 2.08149 A28 2.13322 0.01285 -0.00647 0.01651 0.01006 2.14328 A29 2.05832 -0.00206 0.00758 -0.00860 -0.00085 2.05747 A30 2.06904 0.00224 0.00891 -0.00305 0.00615 2.07519 A31 2.13522 -0.00176 -0.00428 0.00330 -0.00103 2.13418 A32 2.07830 -0.00047 -0.00541 0.00020 -0.00527 2.07304 A33 2.05793 0.00123 0.00611 -0.00162 0.00438 2.06231 A34 2.09451 -0.00116 -0.00094 -0.00179 -0.00283 2.09169 A35 2.13044 -0.00009 -0.00570 0.00324 -0.00231 2.12812 A36 2.08889 -0.00101 -0.02439 0.01604 -0.00834 2.08054 A37 2.05575 0.00050 0.01376 -0.00954 0.00426 2.06002 A38 2.13784 0.00051 0.00999 -0.00633 0.00370 2.14154 A39 2.04906 0.00385 0.05160 -0.03225 0.01913 2.06820 A40 2.04109 0.00669 0.01780 -0.00638 0.01134 2.05243 A41 2.07491 -0.00371 0.02089 -0.01910 0.00172 2.07663 A42 2.16718 -0.00297 -0.03930 0.02549 -0.01404 2.15314 A43 2.23294 -0.00287 0.00086 -0.00649 -0.00563 2.22732 A44 2.04008 0.00263 0.00318 0.00125 0.00442 2.04450 A45 2.01010 0.00024 -0.00399 0.00525 0.00127 2.01137 A46 1.97709 -0.00356 -0.00509 -0.00323 -0.00833 1.96876 A47 2.18790 0.00113 0.00101 -0.00046 0.00056 2.18846 A48 2.11597 0.00246 0.00462 0.00371 0.00834 2.12431 A49 1.95523 -0.00129 -0.00434 0.00044 -0.00394 1.95129 A50 2.09039 0.00158 0.00485 0.00072 0.00557 2.09596 A51 2.23754 -0.00029 -0.00058 -0.00103 -0.00160 2.23594 A52 1.99419 -0.00024 0.00393 -0.00400 -0.00010 1.99409 A53 2.10421 -0.00043 -0.00737 0.00517 -0.00219 2.10202 A54 2.18475 0.00066 0.00344 -0.00123 0.00222 2.18697 A55 2.11372 0.00221 0.00551 0.00069 0.00620 2.11992 A56 2.08334 -0.00094 -0.00077 -0.00139 -0.00216 2.08118 A57 2.08612 -0.00127 -0.00473 0.00070 -0.00404 2.08209 A58 2.10131 0.00087 0.00310 -0.00043 0.00267 2.10398 A59 2.11419 -0.00091 -0.00471 0.00100 -0.00371 2.11049 A60 2.06767 0.00004 0.00159 -0.00056 0.00103 2.06870 A61 2.08532 0.00089 0.00305 -0.00036 0.00269 2.08801 A62 2.09484 0.00056 0.00298 0.00010 0.00308 2.09793 A63 2.10302 -0.00144 -0.00603 0.00026 -0.00577 2.09725 A64 2.10627 -0.00211 -0.00717 0.00071 -0.00646 2.09980 A65 2.08921 0.00062 0.00227 0.00010 0.00238 2.09159 A66 2.08771 0.00149 0.00490 -0.00082 0.00409 2.09179 A67 2.08164 0.00154 0.00520 -0.00037 0.00483 2.08647 A68 2.10284 -0.00156 -0.00624 0.00031 -0.00592 2.09692 A69 2.09870 0.00002 0.00104 0.00005 0.00109 2.09980 A70 2.10571 0.00008 0.00055 -0.00024 0.00031 2.10601 A71 2.08672 -0.00108 -0.00598 0.00109 -0.00489 2.08183 A72 2.09076 0.00099 0.00543 -0.00085 0.00458 2.09534 A73 3.13151 0.00098 0.01004 -0.00611 0.00393 3.13545 A74 3.14100 0.00003 0.00042 -0.00063 -0.00021 3.14079 D1 -0.00907 0.00010 -0.00219 0.01486 0.01266 0.00358 D2 3.06121 0.00057 0.00752 0.01533 0.02282 3.08404 D3 0.00536 -0.00014 0.00108 -0.01640 -0.01536 -0.01000 D4 3.13898 -0.00006 -0.00448 -0.00073 -0.00520 3.13377 D5 -2.92269 0.00208 0.00865 -0.00190 0.00678 -2.91591 D6 -0.81367 -0.00252 -0.00541 0.00613 0.00069 -0.81298 D7 1.26991 0.00225 -0.00868 0.01024 0.00156 1.27147 D8 0.00237 -0.00002 -0.00160 0.00554 0.00396 0.00633 D9 3.13316 0.00013 0.00138 0.00163 0.00301 3.13617 D10 -0.00378 0.00002 -0.00023 -0.00132 -0.00153 -0.00531 D11 -3.13669 -0.00018 -0.00470 -0.00087 -0.00555 3.14094 D12 -0.00238 -0.00001 -0.00266 0.00599 0.00330 0.00091 D13 -3.11623 -0.00003 0.00298 -0.00062 0.00239 -3.11384 D14 -0.00002 0.00003 0.00267 -0.00723 -0.00456 -0.00459 D15 -3.13102 -0.00012 -0.00024 -0.00339 -0.00363 -3.13465 D16 0.00407 0.00001 0.00189 -0.00298 -0.00110 0.00298 D17 3.13749 0.00019 0.00610 -0.00342 0.00267 3.14016 D18 3.11537 -0.00005 -0.00467 0.00433 -0.00032 3.11504 D19 -0.03441 0.00012 -0.00047 0.00389 0.00344 -0.03096 D20 1.79370 -0.00056 -0.00567 0.00252 -0.00314 1.79056 D21 -0.33230 0.00003 -0.00007 0.00055 0.00048 -0.33182 D22 -2.40565 0.00023 -0.00108 0.00197 0.00086 -2.40479 D23 -1.31440 -0.00056 0.00143 -0.00565 -0.00420 -1.31861 D24 2.84278 0.00003 0.00703 -0.00762 -0.00058 2.84220 D25 0.76943 0.00023 0.00602 -0.00620 -0.00020 0.76923 D26 0.01026 0.00000 0.00275 -0.00876 -0.00602 0.00423 D27 -3.06333 -0.00040 -0.00639 -0.00903 -0.01544 -3.07877 D28 -0.00617 -0.00013 -0.00197 -0.00399 -0.00597 -0.01214 D29 -3.14004 -0.00005 -0.00199 0.00292 0.00091 -3.13914 D30 1.13354 0.00031 0.00409 -0.00425 -0.00012 1.13342 D31 -0.99910 0.00486 0.02397 -0.00719 0.01679 -0.98231 D32 -3.02164 -0.00369 0.00398 -0.02131 -0.01737 -3.03902 D33 -3.04867 -0.00022 -0.00138 -0.00350 -0.00483 -3.05350 D34 1.10188 0.00433 0.01850 -0.00644 0.01208 1.11396 D35 -0.92067 -0.00422 -0.00149 -0.02056 -0.02208 -0.94275 D36 -0.96032 -0.00047 -0.00485 0.00016 -0.00467 -0.96499 D37 -3.09296 0.00408 0.01502 -0.00278 0.01224 -3.08072 D38 1.16768 -0.00448 -0.00496 -0.01691 -0.02192 1.14576 D39 -0.15314 0.00195 0.10675 -0.00130 0.10543 -0.04771 D40 3.01995 0.00349 0.12947 -0.00791 0.12165 -3.14159 D41 1.89653 0.00214 0.09607 0.00112 0.09704 1.99357 D42 -1.21356 0.00368 0.11879 -0.00550 0.11326 -1.10031 D43 -2.31456 0.00520 0.11984 0.00654 0.12637 -2.18819 D44 0.85853 0.00674 0.14256 -0.00008 0.14258 1.00112 D45 0.11151 0.00159 0.01011 -0.01667 -0.00652 0.10499 D46 -3.04298 0.00179 0.02082 -0.01584 0.00500 -3.03798 D47 -1.92934 -0.00061 0.00181 -0.00433 -0.00251 -1.93185 D48 1.19936 -0.00041 0.01252 -0.00350 0.00901 1.20837 D49 2.27050 -0.00070 -0.00672 -0.01710 -0.02385 2.24665 D50 -0.88399 -0.00050 0.00399 -0.01628 -0.01232 -0.89632 D51 -3.12594 0.00016 0.01072 -0.00065 0.01006 -3.11588 D52 -0.02286 0.00063 -0.00736 0.01303 0.00564 -0.01722 D53 -0.01451 -0.00104 -0.01153 0.00613 -0.00515 -0.01966 D54 3.08857 -0.00057 -0.02961 0.01981 -0.00957 3.07900 D55 0.03065 0.00399 0.02296 0.01304 0.03610 0.06675 D56 -3.11024 -0.00110 -0.00867 -0.00417 -0.01280 -3.12304 D57 -3.08001 0.00566 0.04560 0.00654 0.05226 -3.02775 D58 0.06228 0.00057 0.01397 -0.01067 0.00336 0.06564 D59 3.11250 0.00131 0.01389 0.01082 0.02478 3.13728 D60 -0.05578 0.00046 -0.00206 0.00372 0.00177 -0.05401 D61 0.00814 0.00089 0.03135 -0.00248 0.02896 0.03710 D62 3.12305 0.00004 0.01540 -0.00957 0.00595 3.12900 D63 -3.08651 -0.00048 -0.00596 -0.01506 -0.02092 -3.10743 D64 0.09434 -0.00066 0.00780 -0.01932 -0.01146 0.08288 D65 0.08232 0.00035 0.01013 -0.00782 0.00236 0.08468 D66 -3.02001 0.00016 0.02389 -0.01209 0.01181 -3.00820 D67 -0.03514 -0.00071 -0.00702 0.00308 -0.00391 -0.03905 D68 3.06527 -0.00052 -0.02140 0.00751 -0.01383 3.05144 D69 3.10558 -0.00500 -0.03726 -0.01155 -0.04860 3.05698 D70 -0.03672 0.00018 -0.00495 0.00597 0.00095 -0.03578 D71 0.08443 -0.00017 -0.00354 -0.00054 -0.00407 0.08036 D72 -3.13378 0.00010 0.00658 -0.00031 0.00628 -3.12749 D73 -3.04444 -0.00038 -0.01409 -0.00133 -0.01543 -3.05988 D74 0.02053 -0.00011 -0.00396 -0.00111 -0.00508 0.01545 D75 -0.00081 0.00019 0.00022 0.01558 0.01578 0.01498 D76 3.13265 0.00010 0.00018 0.00833 0.00849 3.14114 D77 -3.13359 0.00009 0.00630 -0.00173 0.00458 -3.12902 D78 -0.00013 0.00000 0.00627 -0.00898 -0.00272 -0.00285 D79 -3.05454 -0.00005 0.00503 -0.00980 -0.00477 -3.05931 D80 0.08691 -0.00007 0.00460 -0.00965 -0.00505 0.08187 D81 0.09566 0.00005 0.00502 -0.00208 0.00293 0.09859 D82 -3.04607 0.00002 0.00459 -0.00193 0.00266 -3.04341 D83 -3.13985 -0.00001 0.00086 -0.00072 0.00014 -3.13971 D84 0.00671 0.00004 0.00280 -0.00145 0.00136 0.00807 D85 0.00188 0.00002 0.00129 -0.00087 0.00042 0.00230 D86 -3.13474 0.00006 0.00323 -0.00160 0.00163 -3.13311 D87 3.14080 -0.00002 -0.00110 0.00032 -0.00078 3.14002 D88 0.00077 -0.00001 -0.00160 0.00090 -0.00071 0.00007 D89 -0.00093 -0.00004 -0.00152 0.00046 -0.00105 -0.00198 D90 -3.14096 -0.00004 -0.00202 0.00104 -0.00098 3.14125 D91 -0.00144 0.00001 -0.00013 0.00053 0.00040 -0.00104 D92 -3.14126 0.00002 0.00054 0.00008 0.00062 -3.14064 D93 3.13532 -0.00003 -0.00205 0.00125 -0.00080 3.13452 D94 -0.00450 -0.00002 -0.00138 0.00079 -0.00058 -0.00509 D95 0.00005 -0.00003 -0.00083 0.00021 -0.00061 -0.00056 D96 -3.14151 -0.00000 -0.00013 0.00015 0.00003 -3.14148 D97 3.13986 -0.00003 -0.00149 0.00067 -0.00082 3.13904 D98 -0.00170 -0.00001 -0.00079 0.00061 -0.00018 -0.00188 D99 0.00089 0.00000 0.00060 -0.00061 -0.00001 0.00088 D100 3.14115 0.00002 0.00077 -0.00032 0.00045 -3.14159 D101 -3.14073 -0.00002 -0.00010 -0.00055 -0.00065 -3.14139 D102 -0.00047 -0.00000 0.00007 -0.00027 -0.00019 -0.00067 D103 -0.00044 0.00003 0.00058 0.00027 0.00084 0.00040 D104 3.13959 0.00002 0.00107 -0.00031 0.00076 3.14035 D105 -3.14070 0.00002 0.00041 -0.00002 0.00039 -3.14031 D106 -0.00068 0.00001 0.00091 -0.00060 0.00031 -0.00037 Item Value Threshold Converged? Maximum Force 0.012847 0.000002 NO RMS Force 0.002398 0.000001 NO Maximum Displacement 0.567852 0.000006 NO RMS Displacement 0.089849 0.000004 NO Predicted change in Energy=-1.033191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174490 5.376452 7.707315 2 9 0 -0.328305 7.410474 1.423159 3 9 0 2.911859 10.210621 4.781431 4 8 0 2.697804 5.953864 5.042131 5 1 0 1.752636 5.758354 5.011810 6 7 0 5.192950 6.031447 1.677457 7 7 0 4.941504 8.116622 2.530005 8 7 0 4.749184 7.181954 3.487283 9 7 0 1.873569 7.744187 8.746556 10 7 0 -0.063947 9.103237 15.975751 11 6 0 5.200231 7.374843 1.467939 12 6 0 4.899943 5.951142 2.963855 13 6 0 4.399815 7.556734 4.836518 14 6 0 2.891658 7.343268 5.130131 15 6 0 2.002784 8.128982 4.100901 16 6 0 1.197978 7.414871 3.207854 17 6 0 0.439698 8.115260 2.281820 18 6 0 0.408135 9.511138 2.257330 19 6 0 1.232375 10.221769 3.116711 20 6 0 2.018410 9.523121 3.995880 21 6 0 2.542330 7.865559 6.466235 22 6 0 2.185168 7.141974 7.587445 23 6 0 1.741567 5.516144 9.325307 24 6 0 1.632926 6.861383 9.722860 25 6 0 1.270736 7.322650 11.072187 26 6 0 1.109422 6.422074 12.134730 27 6 0 0.765655 6.877320 13.398276 28 6 0 0.579462 8.249904 13.613579 29 6 0 0.740060 9.160184 12.558467 30 6 0 1.083278 8.693740 11.300222 31 6 0 0.225042 8.724173 14.914821 32 1 0 5.412496 7.822215 0.506452 33 1 0 4.791884 5.051272 3.550950 34 1 0 1.175582 6.332123 3.188113 35 1 0 -0.303878 9.995862 1.588988 36 1 0 2.565627 8.942066 6.598399 37 1 0 1.585273 4.628599 9.923416 38 1 0 1.255506 5.357849 11.989932 39 1 0 0.643259 6.176231 14.215860 40 1 0 0.595404 10.221172 12.727992 41 1 0 1.208344 9.389705 10.478786 42 1 0 4.666362 8.602174 4.969622 43 1 0 4.970722 6.943289 5.536522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063416 0.000000 3 F 5.698570 5.442194 0.000000 4 O 2.776773 4.937207 4.270101 0.000000 5 H 2.754915 4.465225 4.606469 0.965654 0.000000 6 N 6.774902 5.696546 5.683619 4.189607 4.798776 7 N 6.478382 5.430897 3.684183 4.002810 4.678640 8 N 5.262847 5.485774 3.771393 2.852002 3.651044 9 N 2.603218 7.654525 4.783676 4.196115 4.231605 10 N 9.341658 14.653098 11.635915 11.708538 11.605870 11 C 7.216543 5.528833 4.925192 4.588701 5.201728 12 C 5.500797 5.642514 5.039764 3.027978 3.759897 13 C 4.236410 5.833312 3.043051 2.346978 3.205067 14 C 3.320328 4.910633 2.888548 1.405620 1.955333 15 C 4.540057 3.622228 2.371236 2.469839 2.551902 16 C 5.035263 2.348339 3.637272 2.783630 2.511166 17 C 6.320330 1.350500 4.092698 4.170132 3.838184 18 C 7.065265 2.377178 3.623396 5.064770 4.845434 19 C 6.740796 3.634174 2.364759 4.906092 4.876900 20 C 5.567223 4.072989 1.374045 3.780980 3.908481 21 C 2.805573 5.820676 2.911087 2.388896 2.679419 22 C 1.769619 6.662437 4.221183 2.855350 2.955568 23 C 1.680724 8.385511 6.637357 4.410395 4.320306 24 C 2.561393 8.545933 6.104980 4.885363 4.839937 25 C 3.990843 9.781022 7.113879 6.345997 6.277533 26 C 4.672227 10.852730 8.465983 7.283347 7.182635 27 C 6.051814 12.036795 9.485098 8.626188 8.518158 28 C 6.759053 12.252959 9.342982 9.122986 9.031865 29 C 6.317270 11.322455 8.142630 8.402890 8.339652 30 C 5.010402 10.059608 6.938247 7.019780 6.971991 31 C 8.182648 13.566759 10.588395 10.547946 10.449844 32 H 8.265523 5.828094 5.498465 5.606485 6.160548 33 H 4.922587 6.025750 5.627384 2.724603 3.445447 34 H 4.725919 2.557261 4.538289 2.428502 1.997016 35 H 8.056995 2.590816 4.536384 6.105083 5.822493 36 H 3.754502 6.124028 2.242873 3.371763 3.648868 37 H 2.411963 9.146310 7.704467 5.178899 5.042641 38 H 4.380147 10.880185 8.846207 7.120913 7.007263 39 H 6.733905 12.888774 10.508629 9.403611 9.280079 40 H 7.153462 11.685568 8.277312 9.038941 8.988626 41 H 4.971991 9.395905 6.002976 6.601569 6.585651 42 H 4.910160 6.240533 2.387634 3.300609 4.071719 43 H 3.871205 6.724411 3.935039 2.527753 3.469218 6 7 8 9 10 6 N 0.000000 7 N 2.266720 0.000000 8 N 2.189992 1.351656 0.000000 9 N 7.995244 6.942366 6.020400 0.000000 10 N 15.540659 14.381100 13.521073 7.606724 0.000000 11 C 1.359656 1.321045 2.078076 8.011327 15.529828 12 C 1.321788 2.208905 1.345958 6.768573 14.278843 13 C 3.596559 2.434524 1.443245 4.658911 12.099560 14 C 4.351755 3.400088 2.485029 3.778329 11.378075 15 C 4.522156 3.332258 2.969192 4.663354 12.092668 16 C 4.496196 3.868581 3.569789 5.589462 12.940720 17 C 5.225029 4.508642 4.571200 6.632232 13.738760 18 C 5.944657 4.750838 5.077655 6.883289 13.732601 19 C 5.942761 4.305056 4.663234 6.184230 12.972528 20 C 5.257811 3.559706 3.632748 5.074890 12.166751 21 C 5.772534 4.616598 3.769838 2.379461 9.937577 22 C 6.723688 5.841663 4.836021 1.342867 8.903300 23 C 8.406378 7.948472 6.775190 2.305765 7.768882 24 C 8.836915 8.016201 6.978270 1.338066 6.855942 25 C 10.262160 9.331335 8.345668 2.439193 5.384869 26 C 11.233092 10.478888 9.412950 3.716400 4.828962 27 C 12.557628 11.708667 10.685929 4.859776 3.505186 28 C 12.987564 11.911792 11.003134 5.061460 2.592685 29 C 12.166084 10.922967 10.113004 4.221440 3.511054 30 C 10.796982 9.598733 8.761643 2.836798 4.831603 31 C 14.393008 13.266416 12.386885 6.459528 1.163090 32 H 2.150884 2.098399 3.120140 8.968245 16.460003 33 H 2.152109 3.234361 2.132060 6.539317 13.941779 34 H 4.302526 4.218971 3.685423 5.777317 13.143028 35 H 6.777870 5.650760 6.087284 7.812944 14.416424 36 H 6.292074 4.783093 4.188670 2.555081 9.740400 37 H 9.109289 8.837031 7.612737 3.342903 7.705393 38 H 11.059129 10.520819 9.371669 4.073831 5.626335 39 H 13.339123 12.601557 11.531369 5.821120 3.487796 40 H 12.680912 11.283468 10.577402 4.860143 3.497494 41 H 10.228313 8.873576 8.142041 2.480096 5.649550 42 H 4.210022 2.502638 2.054560 4.775046 11.990070 43 H 3.971552 3.227493 2.074951 4.531899 11.789435 11 12 13 14 15 11 C 0.000000 12 C 2.086832 0.000000 13 C 3.467143 2.516927 0.000000 14 C 4.329221 3.265574 1.551229 0.000000 15 C 4.210094 3.798604 2.571839 1.570591 0.000000 16 C 4.364280 3.988305 3.595056 2.562972 1.398284 17 C 4.886031 5.004234 4.745626 3.836790 2.398434 18 C 5.305759 5.774867 5.138620 4.372703 2.802145 19 C 5.154350 5.631401 4.482502 3.884952 2.437606 20 C 4.596691 4.703971 3.200694 2.607843 1.398177 21 C 5.682271 4.635730 2.490301 1.476480 2.440350 22 C 6.825921 5.492328 3.555880 2.564769 3.628145 23 C 8.783812 7.115661 5.601742 4.718114 5.847185 24 C 9.007388 7.562148 5.658226 4.786416 5.774947 25 C 10.377150 8.988728 6.980652 6.159209 7.055841 26 C 11.463984 9.934524 8.085668 7.286246 8.261600 27 C 12.737580 11.261761 9.325900 8.549808 9.462469 28 C 13.024355 11.720387 9.597519 8.839521 9.619329 29 C 12.086372 10.938883 8.694444 7.944227 8.613261 30 C 10.740698 9.569942 7.353344 6.569935 7.279743 31 C 14.401106 13.128975 10.971045 10.235131 10.975221 32 H 1.081506 3.130888 4.454827 5.287950 4.963901 33 H 3.147168 1.079871 2.843193 3.370150 4.189728 34 H 4.499341 3.750507 3.822642 2.781863 2.178565 35 H 6.097508 6.732738 6.214541 5.457783 3.887883 36 H 5.976533 5.254004 2.896137 2.195054 2.686148 37 H 9.597129 7.821230 6.509389 5.661418 6.806517 38 H 11.416719 9.752127 8.117457 7.326374 8.394904 39 H 13.590885 12.032358 10.197526 9.432272 10.391050 40 H 12.493791 11.493501 9.156862 8.442903 8.988029 41 H 10.059334 9.051288 6.736502 5.969051 6.549655 42 H 3.748753 3.332512 1.087064 2.181784 2.841344 43 H 4.097839 2.758256 1.091904 2.155839 3.503645 16 17 18 19 20 16 C 0.000000 17 C 1.386749 0.000000 18 C 2.433450 1.396449 0.000000 19 C 2.808588 2.400575 1.386688 0.000000 20 C 2.395581 2.722574 2.369743 1.370729 0.000000 21 C 3.553512 4.689643 4.997759 4.299654 3.020705 22 C 4.497759 5.669534 6.097615 5.511844 4.312425 23 C 6.428366 7.619776 8.227655 7.806975 6.673478 24 C 6.552925 7.639704 8.015949 7.422523 6.327065 25 C 7.865210 8.865067 9.123336 8.467347 7.448169 26 C 8.982350 10.019743 10.372904 9.786597 8.756919 27 C 10.213743 11.189921 11.453623 10.821910 9.847574 28 C 10.457483 11.333421 11.427355 10.700410 9.807741 29 C 9.523118 10.334001 10.312457 9.513995 8.665091 30 C 8.193600 9.059825 9.104826 8.326282 7.410517 31 C 11.820065 12.649489 12.683253 11.935364 11.094042 32 H 5.022516 5.288339 5.564321 5.481307 5.156453 33 H 4.315145 5.471767 6.386009 6.292274 5.280867 34 H 1.083160 2.131307 3.400216 3.890716 3.397840 35 H 3.396735 2.137658 1.090230 2.178312 3.377814 36 H 3.962143 4.882217 4.880931 3.941745 2.722164 37 H 7.280940 8.477213 9.164808 8.816991 7.699327 38 H 9.019953 10.125034 10.615620 10.118909 9.046347 39 H 11.091354 12.092253 12.417057 11.828125 10.841619 40 H 9.943412 10.657468 10.496379 9.632365 8.874796 41 H 7.534357 8.330984 8.261200 7.408985 6.534683 42 H 4.067333 5.032500 5.129838 4.224765 2.967822 43 H 4.458551 5.700595 6.177714 5.529843 4.212512 21 22 23 24 25 21 C 0.000000 22 C 1.381395 0.000000 23 C 3.786194 2.420799 0.000000 24 C 3.527179 2.223443 1.406954 0.000000 25 C 4.809002 3.607251 2.556704 1.471269 0.000000 26 C 6.022351 4.727926 3.018804 2.506824 1.402161 27 C 7.224014 5.987555 4.403894 3.776386 2.421593 28 C 7.421933 6.334042 5.216628 4.263270 2.792191 29 C 6.483789 5.556309 4.973467 3.757974 2.422225 30 C 5.116849 4.172152 3.798783 2.479459 1.402508 31 C 8.802593 7.748283 6.620723 5.692854 4.221798 32 H 6.615040 7.811456 9.826795 10.007524 11.359512 33 H 4.634608 5.240161 6.547040 7.165751 8.609683 34 H 3.868528 4.585765 6.217017 6.572076 7.946623 35 H 6.035447 7.093765 9.170733 8.929503 9.977802 36 H 1.084839 2.088850 4.455563 3.868001 4.930926 37 H 4.831767 3.483344 1.081618 2.242279 2.945594 38 H 6.201271 4.840379 2.713216 2.746393 2.168624 39 H 8.155795 6.873575 5.055641 4.651443 3.404509 40 H 6.967713 6.199519 5.918551 4.625522 3.405758 41 H 4.494787 3.790295 4.076680 2.672847 2.151449 42 H 2.700734 3.891209 6.086871 5.901301 7.099913 43 H 2.758992 3.464833 5.178714 5.354719 6.669138 26 27 28 29 30 26 C 0.000000 27 C 1.386352 0.000000 28 C 2.410147 1.401788 0.000000 29 C 2.795215 2.432570 1.402733 0.000000 30 C 2.420238 2.793222 2.408825 1.385117 0.000000 31 C 3.716274 2.450110 1.429607 2.451071 3.715214 32 H 12.477728 13.736269 13.976334 12.995111 11.662211 33 H 9.440387 10.794202 11.368036 10.697467 9.331267 34 H 8.947314 10.232922 10.617136 9.797507 8.449383 35 H 11.224172 12.260851 12.182751 11.050684 9.895847 36 H 6.254747 7.330853 7.323707 6.237202 4.936210 37 H 2.886676 4.219381 5.267144 5.309722 4.321223 38 H 1.083920 2.128891 3.384855 3.879003 3.410796 39 H 2.146823 1.083951 2.160308 3.414717 3.877165 40 H 3.879345 3.414617 2.161115 1.084140 2.146997 41 H 3.399819 3.877044 3.394343 2.144072 1.083866 42 H 8.291166 9.446313 9.567906 8.562581 7.274845 43 H 7.662745 8.915947 9.285971 8.492399 7.169138 31 32 33 34 35 31 C 0.000000 32 H 15.340284 0.000000 33 H 12.786079 4.163202 0.000000 34 H 12.005878 5.230977 3.853552 0.000000 35 H 13.396819 6.210762 7.366481 4.262509 0.000000 36 H 8.642262 6.816931 5.420464 4.513765 5.868453 37 H 6.598339 10.654860 7.146280 6.959464 10.091535 38 H 4.577004 12.458892 9.155128 8.855937 11.494454 39 H 2.674969 14.608311 11.498562 11.041687 13.225904 40 H 2.675891 13.353854 11.338271 10.318459 11.177516 41 H 4.592191 10.935236 8.925171 7.905934 9.037851 42 H 10.892529 4.591834 3.825871 4.529067 6.170440 43 H 10.660465 5.125357 2.748491 4.504623 7.261035 36 37 38 39 40 36 H 0.000000 37 H 5.533790 0.000000 38 H 6.605427 2.216087 0.000000 39 H 8.328929 4.659145 2.449357 0.000000 40 H 6.564282 6.334221 4.963101 4.310172 0.000000 41 H 4.135216 4.808185 4.306001 4.960993 2.475067 42 H 2.679837 7.058504 8.452475 10.371281 8.909890 43 H 3.302601 6.005322 7.613340 9.728629 9.033557 41 42 43 41 H 0.000000 42 H 6.552021 0.000000 43 H 6.675808 1.779301 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): 0.3142966 0.0583219 0.0551290 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 2800.3087045751 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.99D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.029639 -0.006300 0.001736 Rot= 0.999999 -0.000025 -0.000268 -0.001480 Ang= -0.17 deg. B after Tr= 0.013432 -0.017408 0.008406 Rot= 1.000000 0.000583 -0.000389 -0.000489 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2155 1857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 1732. Error on total polarization charges = 0.01007 SCF Done: E(RAPF) = -1753.54713192 A.U. after 13 cycles NFock= 13 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 -0.000560245 -0.001092856 -0.000778648 2 9 0.000519046 0.000950027 0.000747360 3 9 0.000612266 -0.001691921 0.001486761 4 8 0.001293568 -0.001445501 -0.000580594 5 1 -0.001544086 0.000223045 -0.000655905 6 7 -0.000735724 0.001344469 0.001226218 7 7 -0.000759052 -0.001454738 -0.000796416 8 7 -0.000275167 0.000657428 0.002796088 9 7 -0.000372033 -0.000591471 0.000669249 10 7 0.000191498 0.000027529 -0.000713401 11 6 0.001129273 0.000682616 -0.001884157 12 6 0.000356172 -0.000578434 -0.000632330 13 6 -0.000237323 -0.000275778 -0.001200162 14 6 0.000011685 0.002121897 -0.001232590 15 6 0.000512862 -0.000005400 0.001084339 16 6 -0.000586435 -0.000103501 0.000542210 17 6 -0.000481186 -0.000308371 -0.000647243 18 6 -0.000076984 0.000409758 -0.000236763 19 6 -0.000852533 -0.002390130 -0.000479620 20 6 0.001366213 0.000069696 -0.000123942 21 6 -0.000054685 0.000928784 0.000610452 22 6 0.000942395 0.001335843 -0.000234248 23 6 0.000641210 0.000156168 0.001587201 24 6 -0.000606174 0.000135628 -0.000658999 25 6 0.000107815 -0.000432245 -0.000255896 26 6 -0.000157415 0.000880272 0.000156443 27 6 0.000143125 0.000300713 -0.000757408 28 6 -0.000099952 0.000578699 0.000260179 29 6 0.000173056 -0.001049271 -0.000222868 30 6 -0.000009756 0.000061781 0.000158427 31 6 -0.000301550 -0.000249974 0.001142705 32 1 0.000093305 0.000087571 -0.000310169 33 1 -0.000129136 -0.000269080 0.000041572 34 1 0.000297385 -0.000121673 -0.000522750 35 1 0.000020907 0.000080963 -0.000022625 36 1 -0.000243294 0.000583762 -0.000351733 37 1 -0.000111908 0.000087463 0.000294362 38 1 0.000121733 -0.000327795 -0.000157022 39 1 -0.000067057 0.000031084 0.000334835 40 1 -0.000072830 0.000171594 0.000246527 41 1 0.000112360 -0.000105094 -0.000318226 42 1 -0.000279556 0.000834443 -0.000176669 43 1 -0.000031791 -0.000248000 0.000565457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796088 RMS 0.000757886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004654255 RMS 0.000783431 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= -4.09D-04 DEPred=-1.03D-03 R= 3.96D-01 Trust test= 3.96D-01 RLast= 1.94D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00862 0.01118 0.01134 0.01174 Eigenvalues --- 0.01412 0.01500 0.01550 0.01587 0.01689 Eigenvalues --- 0.01691 0.01727 0.01785 0.01819 0.01948 Eigenvalues --- 0.02032 0.02067 0.02067 0.02084 0.02129 Eigenvalues --- 0.02136 0.02171 0.02171 0.02174 0.02200 Eigenvalues --- 0.02203 0.02206 0.02213 0.02251 0.02262 Eigenvalues --- 0.02280 0.02313 0.02444 0.02460 0.02511 Eigenvalues --- 0.02548 0.03228 0.04383 0.05482 0.06716 Eigenvalues --- 0.07253 0.07431 0.09439 0.11145 0.12822 Eigenvalues --- 0.15988 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16135 Eigenvalues --- 0.16290 0.17101 0.19348 0.22002 0.22121 Eigenvalues --- 0.22196 0.22983 0.23475 0.23596 0.23693 Eigenvalues --- 0.23863 0.24084 0.24674 0.24972 0.24974 Eigenvalues --- 0.24989 0.24997 0.24999 0.25000 0.25314 Eigenvalues --- 0.26270 0.26966 0.27648 0.28063 0.34254 Eigenvalues --- 0.34342 0.34949 0.34954 0.35096 0.35291 Eigenvalues --- 0.35350 0.35365 0.35429 0.35505 0.35525 Eigenvalues --- 0.35629 0.35786 0.35797 0.35892 0.38782 Eigenvalues --- 0.39763 0.40989 0.41576 0.42227 0.42362 Eigenvalues --- 0.43614 0.44082 0.44931 0.45358 0.45640 Eigenvalues --- 0.46564 0.46599 0.46636 0.47290 0.48178 Eigenvalues --- 0.48252 0.50264 0.51521 0.52097 0.52212 Eigenvalues --- 0.53694 0.53873 0.54312 0.55525 0.57323 Eigenvalues --- 0.59399 0.63152 1.26340 RFO step: Lambda=-2.51969971D-04 EMin= 2.30764125D-03 Quartic linear search produced a step of -0.30781. Iteration 1 RMS(Cart)= 0.03427929 RMS(Int)= 0.00021262 Iteration 2 RMS(Cart)= 0.00040180 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34409 0.00127 0.00350 -0.00062 0.00288 3.34698 R2 3.17611 0.00142 0.00635 -0.00320 0.00314 3.17925 R3 2.55207 -0.00127 -0.00349 0.00193 -0.00156 2.55051 R4 2.59657 0.00040 -0.00627 0.00693 0.00067 2.59723 R5 1.82482 0.00149 0.00112 0.00093 0.00204 1.82686 R6 2.65624 0.00132 0.00371 -0.00240 0.00131 2.65755 R7 2.56938 -0.00038 0.00008 -0.00066 -0.00058 2.56879 R8 2.49782 0.00016 -0.00069 0.00001 -0.00068 2.49713 R9 2.55426 0.00107 0.00117 -0.00049 0.00068 2.55494 R10 2.49641 0.00001 -0.00036 0.00034 -0.00002 2.49639 R11 2.54349 0.00039 0.00091 0.00010 0.00102 2.54451 R12 2.72734 -0.00062 -0.00128 0.00012 -0.00116 2.72618 R13 2.53765 0.00023 -0.00252 0.00298 0.00046 2.53812 R14 2.52858 -0.00056 0.00266 -0.00318 -0.00052 2.52806 R15 2.19792 -0.00069 -0.00014 -0.00028 -0.00042 2.19750 R16 2.04375 0.00033 0.00028 0.00016 0.00044 2.04419 R17 2.04066 0.00026 0.00030 0.00019 0.00050 2.04116 R18 2.93140 -0.00066 -0.00196 0.00093 -0.00103 2.93037 R19 2.05425 0.00071 0.00066 0.00062 0.00128 2.05553 R20 2.06340 0.00049 0.00049 0.00067 0.00117 2.06457 R21 2.96799 -0.00351 0.00078 -0.00906 -0.00828 2.95971 R22 2.79014 0.00148 -0.00066 0.00342 0.00276 2.79291 R23 2.64237 0.00035 -0.00031 0.00108 0.00079 2.64316 R24 2.64217 -0.00328 -0.00047 -0.00396 -0.00444 2.63773 R25 2.62058 0.00044 0.00058 0.00011 0.00071 2.62129 R26 2.04688 0.00013 0.00022 0.00004 0.00025 2.04713 R27 2.63891 -0.00029 0.00239 -0.00338 -0.00098 2.63793 R28 2.62046 -0.00055 -0.00598 0.00517 -0.00083 2.61963 R29 2.06024 0.00004 -0.00054 0.00061 0.00007 2.06031 R30 2.59030 -0.00017 -0.00329 0.00314 -0.00017 2.59013 R31 2.61046 0.00063 0.00200 -0.00103 0.00098 2.61144 R32 2.05005 0.00053 0.00016 0.00054 0.00070 2.05075 R33 2.65876 -0.00043 -0.00457 0.00385 -0.00071 2.65804 R34 2.04396 0.00011 -0.00008 0.00034 0.00025 2.04422 R35 2.78030 -0.00018 0.00023 -0.00055 -0.00032 2.77998 R36 2.64970 -0.00034 -0.00006 -0.00053 -0.00060 2.64910 R37 2.65036 -0.00022 0.00027 -0.00088 -0.00062 2.64974 R38 2.61983 0.00002 -0.00052 0.00077 0.00025 2.62008 R39 2.04831 0.00036 0.00048 0.00030 0.00078 2.04909 R40 2.64899 -0.00024 0.00036 -0.00096 -0.00061 2.64839 R41 2.04837 0.00024 0.00031 0.00022 0.00052 2.04890 R42 2.65078 -0.00024 -0.00013 -0.00035 -0.00048 2.65030 R43 2.70157 0.00034 -0.00016 0.00092 0.00077 2.70233 R44 2.61749 0.00019 -0.00020 0.00074 0.00054 2.61803 R45 2.04873 0.00022 0.00035 0.00009 0.00044 2.04917 R46 2.04821 0.00019 0.00011 0.00035 0.00045 2.04866 A1 1.55464 0.00003 -0.00131 0.00225 0.00092 1.55556 A2 1.91461 -0.00091 -0.00315 -0.00174 -0.00489 1.90972 A3 1.78358 0.00153 0.00253 -0.00041 0.00212 1.78570 A4 1.78132 0.00156 0.00282 -0.00047 0.00234 1.78365 A5 1.91876 -0.00114 -0.00196 0.00015 -0.00181 1.91695 A6 2.11410 0.00016 -0.00057 -0.00000 -0.00056 2.11354 A7 2.24995 0.00098 0.00244 -0.00017 0.00227 2.25222 A8 1.95590 0.00081 -0.00009 0.00263 0.00253 1.95843 A9 2.01513 -0.00167 -0.00306 0.00064 -0.00243 2.01271 A10 2.14928 0.00078 0.00130 -0.00024 0.00106 2.15034 A11 2.11871 0.00089 0.00177 -0.00034 0.00142 2.12013 A12 1.92596 -0.00028 -0.00034 0.00012 -0.00022 1.92574 A13 2.21671 0.00005 0.00034 -0.00106 -0.00072 2.21598 A14 2.14050 0.00023 0.00000 0.00095 0.00095 2.14146 A15 1.95688 0.00025 0.00117 0.00009 0.00125 1.95813 A16 1.88057 -0.00019 -0.00065 -0.00239 -0.00305 1.87752 A17 1.90378 0.00033 0.00200 0.00165 0.00365 1.90743 A18 1.92576 -0.00043 -0.00130 -0.00269 -0.00399 1.92177 A19 1.88566 -0.00017 -0.00104 0.00157 0.00053 1.88618 A20 1.91092 0.00022 -0.00015 0.00188 0.00174 1.91266 A21 1.83201 0.00042 0.00092 0.00357 0.00452 1.83654 A22 1.95564 -0.00008 -0.00198 0.00150 -0.00046 1.95518 A23 1.95377 0.00121 0.00236 0.00544 0.00782 1.96160 A24 1.93623 -0.00054 -0.00313 -0.00243 -0.00559 1.93065 A25 1.93118 -0.00035 0.00338 -0.00482 -0.00147 1.92971 A26 1.85683 -0.00065 -0.00153 -0.00333 -0.00490 1.85193 A27 2.08149 0.00347 0.00211 0.00553 0.00764 2.08913 A28 2.14328 -0.00465 -0.00593 -0.00413 -0.01007 2.13321 A29 2.05747 0.00118 0.00358 -0.00142 0.00219 2.05967 A30 2.07519 -0.00079 0.00201 -0.00350 -0.00141 2.07378 A31 2.13418 0.00059 -0.00156 0.00329 0.00171 2.13589 A32 2.07304 0.00019 -0.00075 0.00015 -0.00063 2.07241 A33 2.06231 0.00048 0.00133 -0.00009 0.00121 2.06352 A34 2.09169 -0.00037 0.00046 -0.00194 -0.00150 2.09018 A35 2.12812 -0.00011 -0.00179 0.00191 0.00018 2.12830 A36 2.08054 -0.00052 -0.00812 0.00683 -0.00129 2.07925 A37 2.06002 0.00033 0.00472 -0.00389 0.00084 2.06085 A38 2.14154 0.00019 0.00324 -0.00289 0.00035 2.14190 A39 2.06820 0.00083 0.01673 -0.01432 0.00234 2.07054 A40 2.05243 -0.00261 0.00431 -0.00955 -0.00523 2.04720 A41 2.07663 0.00321 0.00863 -0.00098 0.00766 2.08428 A42 2.15314 -0.00058 -0.01291 0.01082 -0.00213 2.15102 A43 2.22732 0.00241 0.00211 0.00366 0.00577 2.23308 A44 2.04450 -0.00155 0.00003 -0.00421 -0.00418 2.04032 A45 2.01137 -0.00086 -0.00214 0.00055 -0.00159 2.00978 A46 1.96876 -0.00083 0.00033 -0.00307 -0.00275 1.96601 A47 2.18846 0.00163 0.00027 0.00362 0.00389 2.19236 A48 2.12431 -0.00080 -0.00054 -0.00031 -0.00085 2.12346 A49 1.95129 -0.00030 -0.00069 -0.00040 -0.00111 1.95018 A50 2.09596 0.00047 0.00041 0.00165 0.00206 2.09802 A51 2.23594 -0.00016 0.00024 -0.00123 -0.00099 2.23495 A52 1.99409 0.00030 0.00176 -0.00131 0.00044 1.99453 A53 2.10202 -0.00040 -0.00256 0.00167 -0.00089 2.10114 A54 2.18697 0.00011 0.00082 -0.00032 0.00051 2.18748 A55 2.11992 0.00048 0.00051 0.00125 0.00176 2.12167 A56 2.08118 -0.00019 0.00033 -0.00102 -0.00070 2.08048 A57 2.08209 -0.00028 -0.00083 -0.00023 -0.00106 2.08103 A58 2.10398 0.00020 0.00054 0.00015 0.00069 2.10468 A59 2.11049 -0.00023 -0.00092 -0.00010 -0.00102 2.10946 A60 2.06870 0.00003 0.00038 -0.00005 0.00033 2.06903 A61 2.08801 0.00028 0.00051 0.00039 0.00090 2.08891 A62 2.09793 0.00011 0.00036 0.00054 0.00090 2.09883 A63 2.09725 -0.00039 -0.00087 -0.00093 -0.00180 2.09545 A64 2.09980 -0.00056 -0.00115 -0.00082 -0.00198 2.09783 A65 2.09159 0.00010 0.00026 0.00024 0.00050 2.09209 A66 2.09179 0.00047 0.00089 0.00059 0.00148 2.09327 A67 2.08647 0.00040 0.00079 0.00070 0.00149 2.08796 A68 2.09692 -0.00043 -0.00091 -0.00100 -0.00191 2.09500 A69 2.09980 0.00003 0.00012 0.00030 0.00042 2.10022 A70 2.10601 -0.00003 0.00015 -0.00020 -0.00005 2.10596 A71 2.08183 -0.00029 -0.00112 -0.00041 -0.00153 2.08031 A72 2.09534 0.00032 0.00097 0.00061 0.00158 2.09691 A73 3.13545 0.00059 0.00319 0.01660 0.01979 3.15524 A74 3.14079 0.00004 0.00025 0.00099 0.00124 3.14203 D1 0.00358 -0.00042 -0.00486 -0.00821 -0.01306 -0.00948 D2 3.08404 -0.00028 -0.00373 -0.00378 -0.00751 3.07653 D3 -0.01000 0.00046 0.00520 0.00881 0.01402 0.00402 D4 3.13377 0.00008 -0.00036 0.00314 0.00277 3.13655 D5 -2.91591 0.00067 0.00171 0.01515 0.01686 -2.89905 D6 -0.81298 0.00024 -0.00258 0.01527 0.01268 -0.80030 D7 1.27147 0.00018 -0.00428 0.01580 0.01150 1.28298 D8 0.00633 -0.00031 -0.00192 -0.00506 -0.00698 -0.00065 D9 3.13617 0.00001 -0.00032 0.00128 0.00096 3.13713 D10 -0.00531 0.00011 0.00037 0.00151 0.00188 -0.00343 D11 3.14094 0.00003 -0.00035 0.00020 -0.00014 3.14080 D12 0.00091 -0.00028 -0.00218 -0.00494 -0.00712 -0.00620 D13 -3.11384 -0.00019 0.00057 -0.00421 -0.00363 -3.11746 D14 -0.00459 0.00037 0.00258 0.00628 0.00886 0.00427 D15 -3.13465 0.00006 0.00101 0.00006 0.00107 -3.13358 D16 0.00298 0.00011 0.00117 0.00222 0.00339 0.00637 D17 3.14016 0.00018 0.00185 0.00345 0.00530 -3.13773 D18 3.11504 -0.00001 -0.00195 0.00142 -0.00052 3.11452 D19 -0.03096 0.00006 -0.00127 0.00265 0.00139 -0.02958 D20 1.79056 -0.00037 -0.00152 -0.00766 -0.00918 1.78138 D21 -0.33182 0.00014 -0.00018 -0.00275 -0.00293 -0.33475 D22 -2.40479 -0.00021 -0.00074 -0.00455 -0.00529 -2.41008 D23 -1.31861 -0.00023 0.00192 -0.00678 -0.00487 -1.32347 D24 2.84220 0.00028 0.00326 -0.00187 0.00138 2.84359 D25 0.76923 -0.00006 0.00270 -0.00367 -0.00098 0.76825 D26 0.00423 0.00025 0.00306 0.00519 0.00824 0.01247 D27 -3.07877 0.00002 0.00195 0.00078 0.00274 -3.07603 D28 -0.01214 0.00010 0.00097 0.00165 0.00261 -0.00953 D29 -3.13914 -0.00005 -0.00115 -0.00108 -0.00224 -3.14138 D30 1.13342 -0.00023 0.00183 0.00884 0.01067 1.14409 D31 -0.98231 -0.00009 0.00534 0.00618 0.01153 -0.97078 D32 -3.03902 0.00128 0.00709 0.01489 0.02198 -3.01704 D33 -3.05350 -0.00060 0.00088 0.00402 0.00491 -3.04859 D34 1.11396 -0.00047 0.00439 0.00137 0.00577 1.11972 D35 -0.94275 0.00091 0.00615 0.01008 0.01622 -0.92653 D36 -0.96499 -0.00068 -0.00069 0.00570 0.00501 -0.95998 D37 -3.08072 -0.00055 0.00282 0.00305 0.00587 -3.07485 D38 1.14576 0.00082 0.00457 0.01176 0.01632 1.16208 D39 -0.04771 0.00023 0.01434 0.00394 0.01827 -0.02944 D40 -3.14159 0.00031 0.01930 0.00462 0.02394 -3.11765 D41 1.99357 0.00035 0.01224 0.00778 0.02001 2.01358 D42 -1.10031 0.00043 0.01721 0.00847 0.02568 -1.07463 D43 -2.18819 -0.00078 0.01363 -0.00149 0.01214 -2.17605 D44 1.00112 -0.00070 0.01860 -0.00080 0.01781 1.01893 D45 0.10499 0.00049 0.00644 0.00610 0.01253 0.11752 D46 -3.03798 0.00054 0.00759 0.00860 0.01618 -3.02180 D47 -1.93185 -0.00056 0.00156 0.00134 0.00291 -1.92894 D48 1.20837 -0.00051 0.00271 0.00384 0.00656 1.21492 D49 2.24665 0.00069 0.00440 0.00904 0.01343 2.26008 D50 -0.89632 0.00074 0.00554 0.01154 0.01707 -0.87925 D51 -3.11588 0.00016 0.00160 0.00275 0.00438 -3.11150 D52 -0.01722 -0.00012 -0.00496 0.00098 -0.00398 -0.02120 D53 -0.01966 -0.00008 -0.00347 0.00201 -0.00140 -0.02106 D54 3.07900 -0.00036 -0.01003 0.00024 -0.00976 3.06924 D55 0.06675 -0.00044 -0.00105 -0.00963 -0.01065 0.05610 D56 -3.12304 0.00008 0.00014 -0.00253 -0.00236 -3.12540 D57 -3.02775 -0.00042 0.00390 -0.00913 -0.00522 -3.03297 D58 0.06564 0.00010 0.00509 -0.00203 0.00308 0.06872 D59 3.13728 -0.00000 -0.00154 0.00423 0.00272 3.14000 D60 -0.05401 0.00001 -0.00145 0.00148 0.00007 -0.05394 D61 0.03710 0.00026 0.00483 0.00586 0.01071 0.04781 D62 3.12900 0.00027 0.00492 0.00311 0.00806 3.13706 D63 -3.10743 -0.00001 0.00383 -0.00695 -0.00310 -3.11052 D64 0.08288 0.00001 0.00695 -0.00788 -0.00092 0.08196 D65 0.08468 -0.00005 0.00371 -0.00421 -0.00049 0.08419 D66 -3.00820 -0.00002 0.00683 -0.00514 0.00169 -3.00651 D67 -0.03905 0.00006 -0.00188 0.00394 0.00205 -0.03699 D68 3.05144 0.00004 -0.00512 0.00490 -0.00021 3.05123 D69 3.05698 0.00028 -0.00137 0.00604 0.00471 3.06169 D70 -0.03578 -0.00009 -0.00246 -0.00094 -0.00341 -0.03919 D71 0.08036 0.00003 -0.00030 0.00064 0.00034 0.08070 D72 -3.12749 0.00019 0.00095 0.00537 0.00633 -3.12117 D73 -3.05988 -0.00002 -0.00142 -0.00182 -0.00324 -3.06312 D74 0.01545 0.00014 -0.00017 0.00292 0.00274 0.01819 D75 0.01498 -0.00043 -0.00476 -0.00806 -0.01282 0.00216 D76 3.14114 -0.00028 -0.00253 -0.00516 -0.00769 3.13345 D77 -3.12902 -0.00001 0.00135 -0.00182 -0.00047 -3.12949 D78 -0.00285 0.00014 0.00358 0.00108 0.00466 0.00181 D79 -3.05931 0.00007 0.00367 -0.00147 0.00220 -3.05710 D80 0.08187 0.00006 0.00357 -0.00181 0.00176 0.08363 D81 0.09859 -0.00009 0.00130 -0.00452 -0.00322 0.09537 D82 -3.04341 -0.00010 0.00119 -0.00486 -0.00366 -3.04708 D83 -3.13971 0.00001 0.00033 -0.00004 0.00029 -3.13942 D84 0.00807 0.00002 0.00081 -0.00008 0.00074 0.00880 D85 0.00230 0.00002 0.00044 0.00030 0.00074 0.00303 D86 -3.13311 0.00003 0.00091 0.00026 0.00118 -3.13193 D87 3.14002 -0.00001 -0.00024 -0.00014 -0.00038 3.13964 D88 0.00007 -0.00001 -0.00048 0.00013 -0.00036 -0.00029 D89 -0.00198 -0.00002 -0.00034 -0.00047 -0.00081 -0.00279 D90 3.14125 -0.00002 -0.00058 -0.00020 -0.00079 3.14047 D91 -0.00104 -0.00000 -0.00018 0.00011 -0.00007 -0.00111 D92 -3.14064 -0.00000 0.00005 0.00001 0.00005 -3.14059 D93 3.13452 -0.00002 -0.00065 0.00014 -0.00051 3.13401 D94 -0.00509 -0.00001 -0.00042 0.00004 -0.00038 -0.00547 D95 -0.00056 -0.00002 -0.00017 -0.00035 -0.00053 -0.00109 D96 -3.14148 -0.00001 -0.00006 -0.00023 -0.00030 3.14140 D97 3.13904 -0.00002 -0.00040 -0.00025 -0.00065 3.13839 D98 -0.00188 -0.00001 -0.00029 -0.00013 -0.00042 -0.00230 D99 0.00088 0.00002 0.00027 0.00019 0.00045 0.00133 D100 -3.14159 0.00001 0.00020 0.00019 0.00039 -3.14120 D101 -3.14139 0.00001 0.00016 0.00007 0.00022 -3.14116 D102 -0.00067 0.00001 0.00009 0.00007 0.00016 -0.00051 D103 0.00040 0.00000 -0.00001 0.00023 0.00022 0.00062 D104 3.14035 0.00000 0.00024 -0.00004 0.00019 3.14054 D105 -3.14031 0.00001 0.00006 0.00022 0.00028 -3.14003 D106 -0.00037 0.00001 0.00030 -0.00005 0.00026 -0.00011 Item Value Threshold Converged? Maximum Force 0.004654 0.000002 NO RMS Force 0.000783 0.000001 NO Maximum Displacement 0.149043 0.000006 NO RMS Displacement 0.034277 0.000004 NO Predicted change in Energy=-2.238747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184049 5.344756 7.729282 2 9 0 -0.352181 7.446989 1.437491 3 9 0 2.962530 10.153962 4.800171 4 8 0 2.693083 5.920895 5.025380 5 1 0 1.746111 5.732073 4.978842 6 7 0 5.190803 6.083223 1.642308 7 7 0 4.923072 8.144700 2.540945 8 7 0 4.743761 7.188176 3.479482 9 7 0 1.865194 7.718920 8.746300 10 7 0 -0.082218 9.167176 15.951545 11 6 0 5.190926 7.430601 1.462312 12 6 0 4.901954 5.970547 2.926845 13 6 0 4.395104 7.531860 4.836501 14 6 0 2.888408 7.309768 5.128319 15 6 0 2.005886 8.104259 4.107069 16 6 0 1.182934 7.409273 3.214821 17 6 0 0.436427 8.129676 2.294026 18 6 0 0.434870 9.525471 2.274741 19 6 0 1.277290 10.213215 3.134403 20 6 0 2.053202 9.495707 4.007209 21 6 0 2.536515 7.830162 6.466107 22 6 0 2.185436 7.110607 7.592458 23 6 0 1.764352 5.496487 9.351397 24 6 0 1.635307 6.844371 9.732202 25 6 0 1.269389 7.317450 11.076239 26 6 0 1.120855 6.430096 12.151280 27 6 0 0.772850 6.897773 13.409259 28 6 0 0.569160 8.270086 13.607689 29 6 0 0.717699 9.166947 12.539735 30 6 0 1.065414 8.688631 11.286881 31 6 0 0.209895 8.756668 14.903490 32 1 0 5.397398 7.901085 0.510380 33 1 0 4.800403 5.055649 3.491945 34 1 0 1.142475 6.327126 3.185673 35 1 0 -0.269785 10.028745 1.612276 36 1 0 2.549596 8.907875 6.592781 37 1 0 1.619720 4.614611 9.960958 38 1 0 1.280971 5.365695 12.020181 39 1 0 0.660332 6.206729 14.237117 40 1 0 0.559822 10.228278 12.696306 41 1 0 1.181491 9.374378 10.455278 42 1 0 4.655210 8.577159 4.987748 43 1 0 4.969289 6.908145 5.525628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.102006 0.000000 3 F 5.684557 5.442667 0.000000 4 O 2.811074 4.947276 4.247608 0.000000 5 H 2.811890 4.459253 4.589630 0.966735 0.000000 6 N 6.829140 5.711959 5.613218 4.208340 4.808500 7 N 6.500829 5.434400 3.603465 4.011306 4.675168 8 N 5.292553 5.495938 3.703092 2.863753 3.654343 9 N 2.602432 7.642604 4.765030 4.214682 4.260925 10 N 9.346254 14.618129 11.601611 11.731229 11.642291 11 C 7.257201 5.543186 4.850128 4.605853 5.207468 12 C 5.553559 5.657207 4.977115 3.047199 3.771857 13 C 4.247395 5.839280 2.988145 2.351118 3.205723 14 C 3.335026 4.913498 2.864021 1.406313 1.953537 15 C 4.557085 3.622034 2.365764 2.466296 2.540618 16 C 5.064071 2.348809 3.635054 2.788179 2.498387 17 C 6.352320 1.349672 4.093861 4.175105 3.830406 18 C 7.091546 2.374979 3.627928 5.065423 4.839565 19 C 6.755517 3.631348 2.370301 4.899416 4.868509 20 C 5.576857 4.072660 1.374397 3.771657 3.899143 21 C 2.810175 5.811916 2.890827 2.396979 2.690478 22 C 1.771144 6.666054 4.202708 2.874545 2.987365 23 C 1.682387 8.421050 6.621281 4.444895 4.378935 24 C 2.561573 8.550760 6.086037 4.911810 4.883024 25 C 3.991272 9.775058 7.092360 6.371042 6.318144 26 C 4.675726 10.862282 8.443799 7.315028 7.233398 27 C 6.055203 12.037050 9.461176 8.656270 8.566097 28 C 6.761737 12.232746 9.319312 9.147993 9.071038 29 C 6.316628 11.285509 8.118763 8.420483 8.367980 30 C 5.008928 10.028048 6.915464 7.036765 6.999710 31 C 8.185823 13.541209 10.564397 10.572838 10.488412 32 H 8.304997 5.841523 5.422762 5.623139 6.164711 33 H 4.988377 6.040564 5.575126 2.746064 3.463685 34 H 4.763854 2.558169 4.534741 2.440068 1.983411 35 H 8.085717 2.588976 4.541610 6.107561 5.818848 36 H 3.757802 6.093564 2.221868 3.376298 3.651864 37 H 2.414945 9.195665 7.689035 5.217127 5.107463 38 H 4.384952 10.908360 8.825174 7.157483 7.066190 39 H 6.739186 12.899374 10.485071 9.437684 9.333803 40 H 7.152498 11.633066 8.253937 9.052483 9.010127 41 H 4.967296 9.348127 5.979974 6.610239 6.601253 42 H 4.906228 6.241440 2.320918 3.302590 4.069085 43 H 3.880442 6.732107 3.884417 2.531012 3.474334 6 7 8 9 10 6 N 0.000000 7 N 2.264711 0.000000 8 N 2.189972 1.352015 0.000000 9 N 8.012608 6.930970 6.025546 0.000000 10 N 15.558592 14.350700 13.518834 7.602987 0.000000 11 C 1.359348 1.321034 2.080313 8.012496 15.516430 12 C 1.321426 2.208236 1.346496 6.792994 14.307453 13 C 3.596465 2.433907 1.442630 4.660683 12.094001 14 C 4.354046 3.395803 2.485113 3.782084 11.376150 15 C 4.505922 3.311247 2.954494 4.657332 12.074004 16 C 4.504910 3.870865 3.577488 5.581991 12.919557 17 C 5.216971 4.493460 4.565617 6.621325 13.706686 18 C 5.904908 4.703334 5.047860 6.869536 13.691264 19 C 5.882071 4.233518 4.613715 6.169321 12.931419 20 C 5.204069 3.494468 3.583616 5.064711 12.138167 21 C 5.776338 4.604508 3.768821 2.379564 9.930705 22 C 6.744778 5.837961 4.844338 1.343113 8.902026 23 C 8.456647 7.960704 6.798387 2.305541 7.774685 24 C 8.869458 8.013391 6.991223 1.337792 6.857517 25 C 10.290766 9.321212 8.354561 2.438192 5.386737 26 C 11.274896 10.476415 9.428691 3.716046 4.835391 27 C 12.595354 11.700403 10.698268 4.859082 3.513481 28 C 13.012006 11.893069 11.008106 5.061283 2.592822 29 C 12.176696 10.895226 10.110039 4.219440 3.504328 30 C 10.808551 9.574382 8.759970 2.834526 4.827541 31 C 14.415815 13.244662 12.390483 6.459716 1.162869 32 H 2.151409 2.099412 3.122667 8.963260 16.433465 33 H 2.151623 3.234454 2.133316 6.581543 13.999509 34 H 4.339404 4.244075 3.714431 5.777542 13.135191 35 H 6.736918 5.601591 6.057305 7.796649 14.366354 36 H 6.281864 4.757437 4.179038 2.553363 9.725232 37 H 9.171117 8.856086 7.641492 3.342512 7.714244 38 H 11.113141 10.528233 9.394461 4.073976 5.636059 39 H 13.385427 12.598696 11.548348 5.821296 3.500699 40 H 12.681417 11.247693 10.568699 4.858335 3.483495 41 H 10.226179 8.840148 8.132096 2.475600 5.643477 42 H 4.206964 2.499123 2.052311 4.758936 11.958101 43 H 3.976147 3.231028 2.077497 4.545931 11.803418 11 12 13 14 15 11 C 0.000000 12 C 2.088090 0.000000 13 C 3.468247 2.518210 0.000000 14 C 4.330796 3.270225 1.550683 0.000000 15 C 4.194405 3.785877 2.562826 1.566210 0.000000 16 C 4.374441 3.997996 3.600404 2.565154 1.398700 17 C 4.877060 5.000323 4.742646 3.836363 2.398119 18 C 5.260093 5.746091 5.120601 4.367161 2.800957 19 C 5.084817 5.584040 4.450570 3.873165 2.434055 20 C 4.537231 4.659327 3.166848 2.594761 1.395828 21 C 5.678337 4.645411 2.489770 1.477943 2.433466 22 C 6.834768 5.517893 3.557441 2.570178 3.628708 23 C 8.815887 7.165483 5.607841 4.731371 5.861893 24 C 9.020929 7.599173 5.661891 4.794016 5.776398 25 C 10.383585 9.023430 6.982148 6.164336 7.052009 26 C 11.481311 9.979884 8.089535 7.295206 8.264105 27 C 12.748836 11.304435 9.328181 8.556827 9.460799 28 C 13.022121 11.753357 9.597737 8.843123 9.610071 29 C 12.072031 10.960502 8.691181 7.942932 8.596428 30 C 10.729615 9.591518 7.350670 6.569052 7.264687 31 C 14.395638 13.161228 10.970889 10.238257 10.964211 32 H 1.081740 3.132371 4.456035 5.288673 4.947708 33 H 3.148384 1.080135 2.846703 3.378535 4.181116 34 H 4.536252 3.785211 3.841382 2.790652 2.180057 35 H 6.049149 6.704025 6.196068 5.452484 3.886685 36 H 5.956565 5.253624 2.895486 2.193944 2.668368 37 H 9.638998 7.879744 6.517143 5.676956 6.826037 38 H 11.446405 9.806433 8.123752 7.339008 8.404914 39 H 13.609547 12.081779 10.201768 9.441992 10.393701 40 H 12.469030 11.507595 9.151862 8.438864 8.965352 41 H 10.036298 9.061193 6.729995 5.962606 6.526300 42 H 3.745702 3.332061 1.087742 2.178906 2.831634 43 H 4.102758 2.763566 1.092522 2.156206 3.496392 16 17 18 19 20 16 C 0.000000 17 C 1.387126 0.000000 18 C 2.433443 1.395930 0.000000 19 C 2.806682 2.398837 1.386247 0.000000 20 C 2.395506 2.723050 2.370934 1.370638 0.000000 21 C 3.546856 4.680421 4.985833 4.285422 3.008955 22 C 4.500879 5.671941 6.097062 5.506828 4.308155 23 C 6.454019 7.648762 8.251018 7.818936 6.681133 24 C 6.557439 7.643022 8.015178 7.416754 6.322955 25 C 7.862430 8.858940 9.112528 8.453300 7.438438 26 C 8.990157 10.026089 10.372943 9.779597 8.751750 27 C 10.215496 11.188350 11.445371 10.808297 9.838044 28 C 10.446503 11.315313 11.403058 10.675529 9.791514 29 C 9.500520 10.301922 10.275146 9.479878 8.642664 30 C 8.173660 9.032137 9.072847 8.296514 7.390583 31 C 11.806238 12.627075 12.654129 11.906816 11.075780 32 H 5.031659 5.276825 5.511650 5.404326 5.094535 33 H 4.324630 5.470735 6.365436 6.256249 5.246592 34 H 1.083295 2.131367 3.399987 3.888765 3.397683 35 H 3.397084 2.137751 1.090268 2.178151 3.378773 36 H 3.940075 4.852873 4.847573 3.909355 2.697617 37 H 7.315140 8.516907 9.197736 8.835354 7.711039 38 H 9.039922 10.146475 10.629827 10.122031 9.047710 39 H 11.100010 12.098979 12.416252 11.819595 10.835519 40 H 9.911287 10.612577 10.445983 9.588794 8.846878 41 H 7.502390 8.289177 8.215927 7.369399 6.507857 42 H 4.069881 5.025387 5.105974 4.185918 2.928419 43 H 4.464016 5.699318 6.162760 5.502027 4.183854 21 22 23 24 25 21 C 0.000000 22 C 1.381912 0.000000 23 C 3.790405 2.424162 0.000000 24 C 3.528645 2.225315 1.406576 0.000000 25 C 4.808513 3.608138 2.556555 1.471100 0.000000 26 C 6.023741 4.730675 3.020771 2.507633 1.401845 27 C 7.224072 5.989647 4.406009 3.777225 2.421912 28 C 7.420661 6.335593 5.218942 4.264825 2.793935 29 C 6.479509 5.555028 4.973254 3.757473 2.422152 30 C 5.112824 4.170536 3.797946 2.478527 1.402182 31 C 8.801193 7.750063 6.623508 5.694813 4.223947 32 H 6.607600 7.816482 9.856201 10.015587 11.358630 33 H 4.654971 5.279688 6.614009 7.222061 8.666332 34 H 3.868296 4.595798 6.252427 6.585398 7.953483 35 H 6.022356 7.092688 9.196362 8.927644 9.964276 36 H 1.085212 2.088574 4.456920 3.866515 4.926437 37 H 4.836761 3.487093 1.081752 2.241517 2.944812 38 H 6.204653 4.844327 2.715359 2.747160 2.168065 39 H 8.157462 6.877095 5.059008 4.653109 3.405260 40 H 6.962302 6.197722 5.918543 4.625300 3.406027 41 H 4.487113 3.785275 4.073858 2.670154 2.150412 42 H 2.689316 3.877509 6.073634 5.884914 7.079575 43 H 2.766407 3.473127 5.186608 5.367939 6.683268 26 27 28 29 30 26 C 0.000000 27 C 1.386485 0.000000 28 C 2.410614 1.401466 0.000000 29 C 2.793526 2.430692 1.402480 0.000000 30 C 2.418933 2.792356 2.409896 1.385401 0.000000 31 C 3.717183 2.450538 1.430012 2.452251 3.717043 32 H 12.488522 13.739511 13.963795 12.969479 11.641275 33 H 9.508536 10.861294 11.426473 10.744009 9.376018 34 H 8.966224 10.246168 10.617071 9.784860 8.438733 35 H 11.222957 12.249852 12.152640 11.005779 9.857822 36 H 6.251208 7.325415 7.316955 6.228099 4.928026 37 H 2.888314 4.221468 5.269233 5.309189 4.320065 38 H 1.084331 2.129551 3.385608 3.877722 3.409706 39 H 2.147718 1.084229 2.159152 3.412813 3.876574 40 H 3.877886 3.412616 2.159913 1.084372 2.147700 41 H 3.398366 3.876411 3.395895 2.145481 1.084106 42 H 8.271501 9.424166 9.544290 8.537233 7.251078 43 H 7.677124 8.930948 9.302458 8.507402 7.183481 31 32 33 34 35 31 C 0.000000 32 H 15.323311 0.000000 33 H 12.844986 4.164450 0.000000 34 H 12.003317 5.266775 3.884700 0.000000 35 H 13.360563 6.152892 7.346540 4.262867 0.000000 36 H 8.635100 6.791113 5.433320 4.499849 5.831869 37 H 6.600974 10.695101 7.222145 7.004638 10.128355 38 H 4.578141 12.483938 9.231107 8.887748 11.509708 39 H 2.673787 14.619643 11.572549 11.062611 13.223447 40 H 2.675771 13.315959 11.377999 10.296145 11.116824 41 H 4.594796 10.901627 8.957452 7.882539 8.985160 42 H 10.868072 4.588545 3.828778 4.544165 6.144632 43 H 10.677695 5.130490 2.756108 4.522994 7.245714 36 37 38 39 40 36 H 0.000000 37 H 5.535468 0.000000 38 H 6.604023 2.217945 0.000000 39 H 8.324745 4.662703 2.450986 0.000000 40 H 6.554058 6.333937 4.962047 4.307791 0.000000 41 H 4.124103 4.805390 4.304457 4.960636 2.477462 42 H 2.668167 7.046190 8.435289 10.350305 8.883707 43 H 3.315517 6.012658 7.626405 9.744185 9.049049 41 42 43 41 H 0.000000 42 H 6.526574 0.000000 43 H 6.688137 1.781452 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): 0.3144756 0.0583272 0.0551534 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 2800.9902282047 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= -0.018639 0.003862 0.002151 Rot= 1.000000 -0.000005 0.000137 0.000848 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37467468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2300 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3200 1087. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54733101 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000354762 -0.000573216 -0.000898244 2 9 0.000426846 0.000438423 0.000386069 3 9 -0.000120525 -0.000124999 0.000482317 4 8 0.000294844 -0.000813931 0.000608210 5 1 -0.000268014 0.000065433 0.000070903 6 7 0.000080299 0.000520415 0.000750497 7 7 0.000564453 -0.000673903 -0.000275361 8 7 -0.000488384 -0.000121253 0.001341173 9 7 0.000097610 0.000004693 0.000248214 10 7 0.000039519 -0.000562992 0.000018222 11 6 -0.000327034 0.000463247 -0.001085936 12 6 0.000120265 -0.000296078 -0.000319450 13 6 0.000234447 0.000048491 -0.000488459 14 6 0.000439678 0.001241041 -0.001009666 15 6 -0.000129562 -0.000849661 0.000264105 16 6 -0.000124396 0.000156040 0.000284745 17 6 -0.000416901 -0.000583048 -0.000135474 18 6 0.000090410 0.000753747 0.000047514 19 6 -0.000043567 -0.001175248 -0.000095878 20 6 -0.000038957 0.000772754 -0.000324331 21 6 -0.000388811 0.000035247 0.000592105 22 6 -0.000305513 0.000532197 0.000142585 23 6 -0.000253572 0.000233608 0.000357017 24 6 0.000223240 -0.000045232 -0.000610185 25 6 0.000088571 -0.000284606 -0.000036404 26 6 -0.000103500 0.000199127 0.000208843 27 6 0.000130367 -0.000117820 -0.000528300 28 6 -0.000066017 -0.000377171 0.000432044 29 6 0.000071841 -0.000207761 -0.000225916 30 6 -0.000115299 0.000353041 0.000308060 31 6 -0.000023069 0.001110665 -0.000239984 32 1 0.000052533 0.000039749 -0.000095898 33 1 -0.000040762 -0.000080038 0.000064809 34 1 0.000055766 -0.000074667 -0.000309945 35 1 0.000055622 0.000043092 0.000014141 36 1 0.000023083 0.000125087 -0.000059845 37 1 -0.000040664 0.000056872 0.000050677 38 1 0.000025560 -0.000104982 -0.000042486 39 1 -0.000008614 -0.000025094 0.000063320 40 1 -0.000019750 0.000082340 0.000056819 41 1 0.000030770 -0.000044775 -0.000036635 42 1 -0.000065614 -0.000011618 0.000003903 43 1 -0.000111962 -0.000127218 0.000022107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341173 RMS 0.000398838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165145 RMS 0.000275241 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= -1.99D-04 DEPred=-2.24D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 4.2426D-01 2.7265D-01 Trust test= 8.89D-01 RLast= 9.09D-02 DXMaxT set to 2.73D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00811 0.01123 0.01131 0.01173 Eigenvalues --- 0.01400 0.01438 0.01544 0.01566 0.01688 Eigenvalues --- 0.01702 0.01785 0.01818 0.01912 0.02022 Eigenvalues --- 0.02042 0.02067 0.02067 0.02106 0.02129 Eigenvalues --- 0.02137 0.02158 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02205 0.02206 0.02250 0.02281 Eigenvalues --- 0.02309 0.02361 0.02444 0.02490 0.02511 Eigenvalues --- 0.02596 0.03457 0.04502 0.05482 0.06704 Eigenvalues --- 0.07284 0.08171 0.09422 0.11816 0.12842 Eigenvalues --- 0.15974 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16065 Eigenvalues --- 0.16180 0.17032 0.19256 0.22000 0.22043 Eigenvalues --- 0.22929 0.23031 0.23475 0.23586 0.23739 Eigenvalues --- 0.23832 0.23950 0.24603 0.24945 0.24972 Eigenvalues --- 0.24983 0.24996 0.24999 0.24999 0.25653 Eigenvalues --- 0.26828 0.27478 0.27992 0.28639 0.34327 Eigenvalues --- 0.34371 0.34465 0.34948 0.34976 0.35294 Eigenvalues --- 0.35340 0.35368 0.35373 0.35443 0.35519 Eigenvalues --- 0.35533 0.35777 0.35794 0.35880 0.36744 Eigenvalues --- 0.39713 0.40979 0.41581 0.42350 0.42507 Eigenvalues --- 0.43553 0.44050 0.44464 0.45352 0.45611 Eigenvalues --- 0.46153 0.46595 0.46643 0.46689 0.48148 Eigenvalues --- 0.48518 0.49254 0.51469 0.51805 0.52199 Eigenvalues --- 0.53384 0.53818 0.54195 0.55637 0.56977 Eigenvalues --- 0.59303 0.62936 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.07215765D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84038 0.15962 Iteration 1 RMS(Cart)= 0.01191395 RMS(Int)= 0.00014387 Iteration 2 RMS(Cart)= 0.00015447 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34698 0.00031 -0.00046 0.00193 0.00147 3.34845 R2 3.17925 0.00039 -0.00050 0.00174 0.00124 3.18049 R3 2.55051 -0.00072 0.00025 -0.00131 -0.00106 2.54945 R4 2.59723 0.00014 -0.00011 0.00116 0.00105 2.59829 R5 1.82686 0.00025 -0.00033 0.00122 0.00090 1.82776 R6 2.65755 0.00069 -0.00021 0.00145 0.00124 2.65879 R7 2.56879 -0.00005 0.00009 -0.00036 -0.00026 2.56853 R8 2.49713 0.00003 0.00011 -0.00018 -0.00007 2.49707 R9 2.55494 0.00053 -0.00011 0.00098 0.00087 2.55581 R10 2.49639 -0.00005 0.00000 -0.00003 -0.00003 2.49637 R11 2.54451 0.00012 -0.00016 0.00054 0.00037 2.54488 R12 2.72618 -0.00034 0.00019 -0.00104 -0.00086 2.72532 R13 2.53812 -0.00031 -0.00007 0.00001 -0.00007 2.53805 R14 2.52806 -0.00047 0.00008 -0.00112 -0.00104 2.52702 R15 2.19750 -0.00019 0.00007 -0.00029 -0.00022 2.19729 R16 2.04419 0.00011 -0.00007 0.00041 0.00034 2.04454 R17 2.04116 0.00011 -0.00008 0.00041 0.00034 2.04149 R18 2.93037 0.00001 0.00016 -0.00033 -0.00017 2.93020 R19 2.05553 -0.00003 -0.00020 0.00059 0.00039 2.05592 R20 2.06457 0.00003 -0.00019 0.00054 0.00035 2.06492 R21 2.95971 -0.00059 0.00132 -0.00506 -0.00374 2.95597 R22 2.79291 0.00001 -0.00044 0.00160 0.00116 2.79407 R23 2.64316 0.00003 -0.00013 0.00041 0.00029 2.64345 R24 2.63773 0.00002 0.00071 -0.00158 -0.00087 2.63686 R25 2.62129 0.00009 -0.00011 0.00046 0.00034 2.62163 R26 2.04713 0.00008 -0.00004 0.00031 0.00027 2.04740 R27 2.63793 0.00022 0.00016 -0.00029 -0.00014 2.63779 R28 2.61963 -0.00063 0.00013 -0.00078 -0.00065 2.61898 R29 2.06031 -0.00003 -0.00001 0.00004 0.00003 2.06033 R30 2.59013 -0.00057 0.00003 -0.00058 -0.00056 2.58957 R31 2.61144 -0.00075 -0.00016 -0.00088 -0.00104 2.61040 R32 2.05075 0.00012 -0.00011 0.00028 0.00016 2.05092 R33 2.65804 -0.00010 0.00011 -0.00006 0.00005 2.65809 R34 2.04422 -0.00001 -0.00004 0.00010 0.00006 2.04427 R35 2.77998 -0.00003 0.00005 -0.00021 -0.00016 2.77981 R36 2.64910 -0.00011 0.00010 -0.00043 -0.00034 2.64877 R37 2.64974 0.00023 0.00010 0.00009 0.00019 2.64993 R38 2.62008 -0.00023 -0.00004 -0.00021 -0.00025 2.61983 R39 2.04909 0.00011 -0.00012 0.00054 0.00042 2.04950 R40 2.64839 0.00017 0.00010 -0.00002 0.00008 2.64846 R41 2.04890 0.00007 -0.00008 0.00034 0.00026 2.04915 R42 2.65030 -0.00004 0.00008 -0.00026 -0.00018 2.65012 R43 2.70233 -0.00002 -0.00012 0.00032 0.00020 2.70253 R44 2.61803 -0.00022 -0.00009 -0.00008 -0.00016 2.61786 R45 2.04917 0.00009 -0.00007 0.00036 0.00029 2.04945 R46 2.04866 0.00000 -0.00007 0.00020 0.00013 2.04879 A1 1.55556 -0.00055 -0.00015 -0.00088 -0.00102 1.55454 A2 1.90972 -0.00022 0.00078 -0.00300 -0.00222 1.90750 A3 1.78570 0.00070 -0.00034 0.00288 0.00254 1.78825 A4 1.78365 0.00071 -0.00037 0.00322 0.00284 1.78650 A5 1.91695 -0.00049 0.00029 -0.00200 -0.00171 1.91524 A6 2.11354 0.00022 0.00009 0.00035 0.00044 2.11398 A7 2.25222 0.00028 -0.00036 0.00164 0.00128 2.25350 A8 1.95843 -0.00037 -0.00040 -0.00014 -0.00054 1.95789 A9 2.01271 -0.00079 0.00039 -0.00358 -0.00319 2.00952 A10 2.15034 0.00038 -0.00017 0.00167 0.00150 2.15184 A11 2.12013 0.00041 -0.00023 0.00189 0.00166 2.12179 A12 1.92574 -0.00013 0.00004 -0.00052 -0.00048 1.92526 A13 2.21598 0.00008 0.00012 -0.00002 0.00010 2.21608 A14 2.14146 0.00004 -0.00015 0.00054 0.00039 2.14184 A15 1.95813 0.00002 -0.00020 0.00051 0.00032 1.95845 A16 1.87752 0.00008 0.00049 -0.00017 0.00031 1.87784 A17 1.90743 -0.00003 -0.00058 0.00084 0.00026 1.90768 A18 1.92177 0.00000 0.00064 -0.00145 -0.00082 1.92095 A19 1.88618 -0.00014 -0.00008 -0.00100 -0.00108 1.88510 A20 1.91266 0.00007 -0.00028 0.00134 0.00107 1.91372 A21 1.83654 -0.00024 -0.00072 0.00158 0.00086 1.83739 A22 1.95518 0.00039 0.00007 0.00089 0.00096 1.95614 A23 1.96160 -0.00030 -0.00125 -0.00101 -0.00226 1.95934 A24 1.93065 0.00026 0.00089 -0.00034 0.00056 1.93120 A25 1.92971 0.00036 0.00023 0.00061 0.00086 1.93056 A26 1.85193 -0.00043 0.00078 -0.00169 -0.00091 1.85102 A27 2.08913 0.00098 -0.00122 0.00446 0.00324 2.09237 A28 2.13321 -0.00099 0.00161 -0.00519 -0.00359 2.12962 A29 2.05967 0.00001 -0.00035 0.00062 0.00027 2.05994 A30 2.07378 -0.00019 0.00022 -0.00102 -0.00080 2.07299 A31 2.13589 0.00029 -0.00027 0.00143 0.00116 2.13705 A32 2.07241 -0.00010 0.00010 -0.00070 -0.00060 2.07180 A33 2.06352 0.00008 -0.00019 0.00059 0.00039 2.06391 A34 2.09018 -0.00015 0.00024 -0.00116 -0.00092 2.08927 A35 2.12830 0.00008 -0.00003 0.00067 0.00064 2.12894 A36 2.07925 -0.00026 0.00021 -0.00077 -0.00056 2.07869 A37 2.06085 0.00019 -0.00013 0.00071 0.00058 2.06143 A38 2.14190 0.00007 -0.00006 0.00006 0.00000 2.14190 A39 2.07054 0.00046 -0.00037 0.00088 0.00051 2.07105 A40 2.04720 -0.00028 0.00083 -0.00271 -0.00188 2.04532 A41 2.08428 0.00039 -0.00122 0.00317 0.00195 2.08623 A42 2.15102 -0.00010 0.00034 -0.00028 0.00006 2.15108 A43 2.23308 -0.00115 -0.00092 -0.00173 -0.00265 2.23043 A44 2.04032 0.00050 0.00067 0.00017 0.00083 2.04115 A45 2.00978 0.00066 0.00025 0.00156 0.00181 2.01159 A46 1.96601 0.00055 0.00044 0.00029 0.00073 1.96675 A47 2.19236 -0.00092 -0.00062 -0.00084 -0.00147 2.19089 A48 2.12346 0.00037 0.00014 0.00067 0.00081 2.12426 A49 1.95018 0.00008 0.00018 -0.00012 0.00006 1.95024 A50 2.09802 0.00004 -0.00033 0.00112 0.00079 2.09881 A51 2.23495 -0.00012 0.00016 -0.00101 -0.00085 2.23409 A52 1.99453 0.00030 -0.00007 0.00084 0.00077 1.99530 A53 2.10114 -0.00021 0.00014 -0.00077 -0.00063 2.10050 A54 2.18748 -0.00009 -0.00008 -0.00006 -0.00014 2.18734 A55 2.12167 0.00004 -0.00028 0.00084 0.00056 2.12224 A56 2.08048 -0.00000 0.00011 -0.00035 -0.00024 2.08024 A57 2.08103 -0.00003 0.00017 -0.00049 -0.00032 2.08070 A58 2.10468 -0.00002 -0.00011 0.00018 0.00007 2.10475 A59 2.10946 -0.00002 0.00016 -0.00048 -0.00031 2.10915 A60 2.06903 0.00004 -0.00005 0.00029 0.00024 2.06927 A61 2.08891 0.00011 -0.00014 0.00068 0.00053 2.08944 A62 2.09883 -0.00003 -0.00014 0.00031 0.00016 2.09899 A63 2.09545 -0.00007 0.00029 -0.00099 -0.00070 2.09475 A64 2.09783 -0.00011 0.00032 -0.00110 -0.00079 2.09704 A65 2.09209 0.00027 -0.00008 0.00096 0.00088 2.09297 A66 2.09327 -0.00016 -0.00024 0.00014 -0.00010 2.09317 A67 2.08796 0.00003 -0.00024 0.00071 0.00047 2.08843 A68 2.09500 -0.00006 0.00031 -0.00103 -0.00073 2.09427 A69 2.10022 0.00003 -0.00007 0.00033 0.00026 2.10048 A70 2.10596 0.00002 0.00001 0.00003 0.00004 2.10600 A71 2.08031 -0.00007 0.00024 -0.00091 -0.00067 2.07964 A72 2.09691 0.00006 -0.00025 0.00089 0.00063 2.09755 A73 3.15524 -0.00117 -0.00316 -0.03947 -0.04263 3.11261 A74 3.14203 -0.00004 -0.00020 -0.00121 -0.00141 3.14062 D1 -0.00948 0.00011 0.00209 -0.00097 0.00112 -0.00836 D2 3.07653 0.00011 0.00120 0.00152 0.00271 3.07924 D3 0.00402 -0.00011 -0.00224 0.00140 -0.00084 0.00318 D4 3.13655 -0.00004 -0.00044 -0.00040 -0.00085 3.13570 D5 -2.89905 -0.00013 -0.00269 0.00572 0.00302 -2.89602 D6 -0.80030 0.00025 -0.00202 0.00679 0.00477 -0.79553 D7 1.28298 -0.00025 -0.00184 0.00453 0.00270 1.28567 D8 -0.00065 0.00020 0.00111 0.00286 0.00397 0.00331 D9 3.13713 -0.00005 -0.00015 -0.00111 -0.00127 3.13586 D10 -0.00343 -0.00008 -0.00030 -0.00120 -0.00151 -0.00494 D11 3.14080 -0.00009 0.00002 -0.00256 -0.00254 3.13826 D12 -0.00620 0.00017 0.00114 0.00225 0.00339 -0.00282 D13 -3.11746 0.00013 0.00058 0.00237 0.00296 -3.11451 D14 0.00427 -0.00023 -0.00141 -0.00321 -0.00462 -0.00035 D15 -3.13358 0.00001 -0.00017 0.00069 0.00051 -3.13307 D16 0.00637 -0.00006 -0.00054 -0.00067 -0.00121 0.00516 D17 -3.13773 -0.00005 -0.00085 0.00061 -0.00023 -3.13796 D18 3.11452 -0.00002 0.00008 -0.00085 -0.00077 3.11376 D19 -0.02958 -0.00001 -0.00022 0.00044 0.00021 -0.02936 D20 1.78138 0.00011 0.00146 -0.00165 -0.00018 1.78120 D21 -0.33475 0.00004 0.00047 -0.00004 0.00043 -0.33431 D22 -2.41008 -0.00007 0.00084 -0.00201 -0.00116 -2.41124 D23 -1.32347 0.00008 0.00078 -0.00142 -0.00064 -1.32411 D24 2.84359 0.00001 -0.00022 0.00019 -0.00003 2.84356 D25 0.76825 -0.00010 0.00016 -0.00178 -0.00162 0.76663 D26 0.01247 -0.00008 -0.00131 0.00023 -0.00109 0.01138 D27 -3.07603 -0.00004 -0.00044 -0.00209 -0.00253 -3.07856 D28 -0.00953 0.00000 -0.00042 0.00087 0.00045 -0.00908 D29 -3.14138 0.00002 0.00036 0.00003 0.00039 -3.14099 D30 1.14409 0.00014 -0.00170 -0.00535 -0.00706 1.13703 D31 -0.97078 -0.00032 -0.00184 -0.00719 -0.00903 -0.97981 D32 -3.01704 -0.00017 -0.00351 -0.00527 -0.00878 -3.02582 D33 -3.04859 0.00026 -0.00078 -0.00623 -0.00701 -3.05560 D34 1.11972 -0.00020 -0.00092 -0.00806 -0.00898 1.11075 D35 -0.92653 -0.00005 -0.00259 -0.00614 -0.00873 -0.93527 D36 -0.95998 0.00025 -0.00080 -0.00605 -0.00685 -0.96683 D37 -3.07485 -0.00021 -0.00094 -0.00788 -0.00882 -3.08367 D38 1.16208 -0.00005 -0.00260 -0.00597 -0.00857 1.15351 D39 -0.02944 -0.00038 -0.00292 0.00150 -0.00142 -0.03086 D40 -3.11765 -0.00045 -0.00382 0.00404 0.00022 -3.11743 D41 2.01358 -0.00027 -0.00319 0.00381 0.00062 2.01420 D42 -1.07463 -0.00034 -0.00410 0.00635 0.00225 -1.07238 D43 -2.17605 0.00005 -0.00194 0.00335 0.00141 -2.17464 D44 1.01893 -0.00003 -0.00284 0.00589 0.00304 1.02197 D45 0.11752 -0.00021 -0.00200 -0.00165 -0.00365 0.11387 D46 -3.02180 -0.00018 -0.00258 0.00093 -0.00165 -3.02345 D47 -1.92894 0.00005 -0.00046 -0.00339 -0.00385 -1.93279 D48 1.21492 0.00008 -0.00105 -0.00081 -0.00185 1.21307 D49 2.26008 -0.00020 -0.00214 -0.00231 -0.00445 2.25563 D50 -0.87925 -0.00017 -0.00273 0.00027 -0.00245 -0.88170 D51 -3.11150 0.00002 -0.00070 0.00192 0.00122 -3.11028 D52 -0.02120 -0.00014 0.00063 -0.00473 -0.00409 -0.02529 D53 -0.02106 0.00005 0.00022 -0.00070 -0.00047 -0.02153 D54 3.06924 -0.00010 0.00156 -0.00734 -0.00579 3.06345 D55 0.05610 -0.00027 0.00170 -0.00767 -0.00597 0.05013 D56 -3.12540 0.00003 0.00038 -0.00223 -0.00185 -3.12725 D57 -3.03297 -0.00037 0.00083 -0.00529 -0.00446 -3.03742 D58 0.06872 -0.00007 -0.00049 0.00015 -0.00034 0.06838 D59 3.14000 -0.00008 -0.00043 -0.00058 -0.00102 3.13898 D60 -0.05394 0.00001 -0.00001 0.00164 0.00163 -0.05231 D61 0.04781 0.00005 -0.00171 0.00575 0.00404 0.05185 D62 3.13706 0.00015 -0.00129 0.00798 0.00669 -3.13944 D63 -3.11052 0.00003 0.00049 0.00024 0.00073 -3.10979 D64 0.08196 0.00005 0.00015 0.00017 0.00032 0.08227 D65 0.08419 -0.00007 0.00008 -0.00207 -0.00199 0.08220 D66 -3.00651 -0.00006 -0.00027 -0.00214 -0.00241 -3.00892 D67 -0.03699 0.00006 -0.00033 0.00148 0.00115 -0.03584 D68 3.05123 0.00004 0.00003 0.00157 0.00160 3.05283 D69 3.06169 0.00031 -0.00075 0.00488 0.00413 3.06581 D70 -0.03919 0.00002 0.00054 -0.00054 0.00000 -0.03919 D71 0.08070 -0.00011 -0.00005 -0.00333 -0.00338 0.07732 D72 -3.12117 -0.00011 -0.00101 -0.00065 -0.00166 -3.12283 D73 -3.06312 -0.00014 0.00052 -0.00587 -0.00535 -3.06848 D74 0.01819 -0.00014 -0.00044 -0.00320 -0.00364 0.01456 D75 0.00216 0.00009 0.00205 -0.00163 0.00042 0.00258 D76 3.13345 0.00006 0.00123 -0.00074 0.00048 3.13393 D77 -3.12949 0.00001 0.00007 0.00034 0.00042 -3.12907 D78 0.00181 -0.00001 -0.00074 0.00122 0.00048 0.00229 D79 -3.05710 -0.00004 -0.00035 -0.00174 -0.00209 -3.05920 D80 0.08363 -0.00003 -0.00028 -0.00164 -0.00192 0.08171 D81 0.09537 -0.00002 0.00051 -0.00268 -0.00216 0.09321 D82 -3.04708 -0.00001 0.00058 -0.00258 -0.00199 -3.04907 D83 -3.13942 0.00000 -0.00005 0.00026 0.00021 -3.13920 D84 0.00880 0.00001 -0.00012 0.00047 0.00036 0.00916 D85 0.00303 -0.00000 -0.00012 0.00016 0.00004 0.00308 D86 -3.13193 -0.00000 -0.00019 0.00037 0.00019 -3.13175 D87 3.13964 -0.00000 0.00006 -0.00030 -0.00024 3.13941 D88 -0.00029 -0.00001 0.00006 -0.00051 -0.00045 -0.00074 D89 -0.00279 0.00000 0.00013 -0.00020 -0.00007 -0.00286 D90 3.14047 -0.00000 0.00013 -0.00041 -0.00029 3.14018 D91 -0.00111 0.00000 0.00001 -0.00001 0.00001 -0.00111 D92 -3.14059 0.00000 -0.00001 0.00010 0.00010 -3.14049 D93 3.13401 -0.00000 0.00008 -0.00022 -0.00014 3.13387 D94 -0.00547 0.00000 0.00006 -0.00011 -0.00005 -0.00552 D95 -0.00109 0.00000 0.00008 -0.00011 -0.00003 -0.00112 D96 3.14140 0.00000 0.00005 -0.00007 -0.00002 3.14138 D97 3.13839 0.00000 0.00010 -0.00022 -0.00012 3.13827 D98 -0.00230 -0.00000 0.00007 -0.00018 -0.00011 -0.00241 D99 0.00133 -0.00000 -0.00007 0.00008 0.00001 0.00134 D100 -3.14120 -0.00000 -0.00006 0.00015 0.00009 -3.14111 D101 -3.14116 -0.00000 -0.00004 0.00003 -0.00000 -3.14117 D102 -0.00051 0.00000 -0.00003 0.00010 0.00008 -0.00043 D103 0.00062 -0.00000 -0.00004 0.00008 0.00005 0.00067 D104 3.14054 0.00001 -0.00003 0.00029 0.00026 3.14080 D105 -3.14003 -0.00000 -0.00005 0.00001 -0.00004 -3.14006 D106 -0.00011 0.00000 -0.00004 0.00022 0.00018 0.00007 Item Value Threshold Converged? Maximum Force 0.001165 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.093496 0.000006 NO RMS Displacement 0.011927 0.000004 NO Predicted change in Energy=-5.377138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183941 5.353103 7.722265 2 9 0 -0.358164 7.446557 1.443299 3 9 0 2.959782 10.153672 4.802156 4 8 0 2.699042 5.927126 5.032072 5 1 0 1.751725 5.737630 4.985426 6 7 0 5.197703 6.066074 1.653893 7 7 0 4.920077 8.133297 2.529952 8 7 0 4.745917 7.186691 3.480108 9 7 0 1.868165 7.726233 8.745903 10 7 0 -0.083458 9.117700 15.967895 11 6 0 5.187827 7.410889 1.456857 12 6 0 4.911128 5.964248 2.939808 13 6 0 4.396064 7.543858 4.832847 14 6 0 2.890752 7.317657 5.128163 15 6 0 2.004074 8.105288 4.108230 16 6 0 1.179429 7.408872 3.218426 17 6 0 0.431217 8.128939 2.298478 18 6 0 0.430915 9.524621 2.276325 19 6 0 1.274718 10.212514 3.133954 20 6 0 2.051512 9.496126 4.006433 21 6 0 2.538345 7.840583 6.465505 22 6 0 2.187656 7.120133 7.590730 23 6 0 1.762254 5.502208 9.344791 24 6 0 1.635753 6.849525 9.728543 25 6 0 1.269677 7.320117 11.073316 26 6 0 1.115680 6.430943 12.145849 27 6 0 0.767381 6.896909 13.404234 28 6 0 0.568699 8.269455 13.606383 29 6 0 0.722824 9.167981 12.540748 30 6 0 1.070817 8.691632 11.287317 31 6 0 0.209055 8.754823 14.902648 32 1 0 5.390873 7.872344 0.499577 33 1 0 4.815195 5.054218 3.514019 34 1 0 1.141914 6.326553 3.186534 35 1 0 -0.273342 10.027737 1.613293 36 1 0 2.549124 8.918590 6.590626 37 1 0 1.614601 4.619768 9.952861 38 1 0 1.271957 5.366067 12.012183 39 1 0 0.650658 6.204367 14.230438 40 1 0 0.568889 10.229622 12.700170 41 1 0 1.191488 9.378653 10.457335 42 1 0 4.650287 8.592453 4.972293 43 1 0 4.972847 6.930227 5.529114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090153 0.000000 3 F 5.672251 5.442349 0.000000 4 O 2.798566 4.953228 4.240819 0.000000 5 H 2.797313 4.463040 4.581967 0.967209 0.000000 6 N 6.812945 5.728677 5.623905 4.204130 4.804347 7 N 6.494308 5.432518 3.617676 4.007592 4.669800 8 N 5.284096 5.501614 3.706895 2.860909 3.651158 9 N 2.603708 7.639554 4.757860 4.209476 4.255500 10 N 9.343645 14.622998 11.619307 11.726649 11.636468 11 C 7.246596 5.546122 4.866011 4.601930 5.201672 12 C 5.539218 5.674699 4.982706 3.045040 3.770641 13 C 4.247544 5.839622 2.979090 2.352318 3.205974 14 C 3.329929 4.914294 2.855526 1.406970 1.953009 15 C 4.546221 3.621595 2.364485 2.465939 2.537510 16 C 5.051712 2.348763 3.634802 2.791792 2.498572 17 C 6.339935 1.349110 4.094092 4.178941 3.831682 18 C 7.080461 2.373801 3.629145 5.067594 4.839945 19 C 6.744863 3.629757 2.371877 4.898582 4.866218 20 C 5.566830 4.071477 1.374953 3.769482 3.895458 21 C 2.809378 5.810987 2.880056 2.396221 2.689203 22 C 1.771923 6.661730 4.192217 2.869061 2.981435 23 C 1.683045 8.408937 6.611030 4.433697 4.365729 24 C 2.562214 8.542682 6.077806 4.902881 4.873080 25 C 3.991812 9.767449 7.086108 6.362400 6.308647 26 C 4.676645 10.851187 8.437372 7.305251 7.221972 27 C 6.055968 12.026343 9.455627 8.646670 8.555068 28 C 6.762910 12.226072 9.315683 9.140223 9.062592 29 C 6.317114 11.282075 8.115502 8.413608 8.361150 30 C 5.009433 10.024814 6.911083 7.030057 6.993110 31 C 8.187171 13.534673 10.561402 10.565235 10.480199 32 H 8.294469 5.841518 5.443055 5.619016 6.158185 33 H 4.972139 6.064223 5.577301 2.746736 3.466546 34 H 4.754607 2.558028 4.534504 2.447489 1.988646 35 H 8.075270 2.588162 4.542885 6.110493 5.820412 36 H 3.758546 6.092141 2.211943 3.376452 3.651167 37 H 2.416089 9.181241 7.678761 5.205705 5.093508 38 H 4.385804 10.894358 8.817846 7.146560 7.052911 39 H 6.740320 12.886880 10.479578 9.427761 9.322040 40 H 7.153207 11.632800 8.252319 9.047030 9.005241 41 H 4.966953 9.348115 5.975665 6.604486 6.596415 42 H 4.913105 6.233094 2.307414 3.303771 4.068397 43 H 3.882683 6.736480 3.869302 2.534454 3.477573 6 7 8 9 10 6 N 0.000000 7 N 2.262292 0.000000 8 N 2.189738 1.352475 0.000000 9 N 8.008655 6.936708 6.025045 0.000000 10 N 15.559362 14.372986 13.527620 7.609349 0.000000 11 C 1.359208 1.321021 2.083048 8.015596 15.532864 12 C 1.321390 2.207450 1.346694 6.787853 14.304587 13 C 3.596140 2.434205 1.442176 4.662139 12.105056 14 C 4.354197 3.396193 2.484930 3.781622 11.383580 15 C 4.514579 3.315843 2.959064 4.655123 12.084471 16 C 4.516347 3.871851 3.582971 5.579254 12.925322 17 C 5.233573 4.494826 4.571730 6.617876 13.714792 18 C 5.922097 4.706663 5.053142 6.866974 13.707270 19 C 5.896894 4.239882 4.617862 6.166664 12.951962 20 C 5.215192 3.502280 3.587524 5.062481 12.156392 21 C 5.776909 4.609437 3.770086 2.379586 9.939834 22 C 6.739247 5.839871 4.842143 1.343077 8.906466 23 C 8.442165 7.958423 6.792219 2.305682 7.768137 24 C 8.860093 8.015894 6.987828 1.337241 6.857830 25 C 10.282389 9.326078 8.352177 2.437205 5.386947 26 C 11.263977 10.480311 9.425754 3.715325 4.823343 27 C 12.585251 11.705706 10.695841 4.857937 3.496884 28 C 13.005559 11.901275 11.007406 5.060431 2.592599 29 C 12.172509 10.904290 10.109698 4.217972 3.521074 30 C 10.804055 9.582274 8.759208 2.833116 4.839597 31 C 14.409909 13.253815 12.390181 6.458804 1.162753 32 H 2.152294 2.100516 3.125644 8.968429 16.455640 33 H 2.151797 3.234209 2.133867 6.572462 13.985983 34 H 4.343531 4.239097 3.716835 5.778679 13.139834 35 H 6.754905 5.603638 6.062136 7.794684 14.384674 36 H 6.286744 4.767302 4.183383 2.555512 9.741834 37 H 9.154413 8.852719 7.634839 3.342329 7.700353 38 H 11.099354 10.529912 9.390388 4.073627 5.617790 39 H 13.374012 12.603574 11.545809 5.820525 3.470618 40 H 12.679956 11.258808 10.569605 4.857088 3.512827 41 H 10.223675 8.848542 8.131443 2.473335 5.662143 42 H 4.206428 2.499728 2.052299 4.767669 11.982800 43 H 3.976764 3.231893 2.077426 4.540970 11.803365 11 12 13 14 15 11 C 0.000000 12 C 2.090090 0.000000 13 C 3.470141 2.518741 0.000000 14 C 4.331712 3.271472 1.550594 0.000000 15 C 4.200982 3.794762 2.561618 1.564233 0.000000 16 C 4.378399 4.011252 3.601571 2.565939 1.398851 17 C 4.883570 5.016651 4.741873 3.835963 2.397841 18 C 5.269497 5.760969 5.116799 4.365142 2.800930 19 C 5.096487 5.595439 4.444183 3.868932 2.433429 20 C 4.548079 4.667896 3.160892 2.590045 1.395365 21 C 5.682512 4.645565 2.490931 1.478556 2.431514 22 C 6.834468 5.512208 3.558444 2.568579 3.623815 23 C 8.808922 7.152111 5.609182 4.727506 5.852869 24 C 9.019597 7.589381 5.662972 4.791416 5.770660 25 C 10.384431 9.014016 6.983394 6.162202 7.047571 26 C 11.480296 9.968671 8.091940 7.292809 8.258086 27 C 12.749287 11.293569 9.330303 8.554478 9.455437 28 C 13.026298 11.745062 9.599486 8.841836 9.607401 29 C 12.077924 10.953713 8.691501 7.941664 8.595248 30 C 10.734431 9.584754 7.350839 6.567736 7.263199 31 C 14.400820 13.153187 10.972619 10.237065 10.961909 32 H 1.081922 3.134599 4.458114 5.289810 4.954497 33 H 3.150343 1.080312 2.848383 3.381138 4.191003 34 H 4.531774 3.794616 3.844694 2.794754 2.180996 35 H 6.057782 6.719398 6.191812 5.450719 3.886791 36 H 5.965860 5.256963 2.896698 2.195107 2.668488 37 H 9.630180 7.864962 6.519308 5.673172 6.816176 38 H 11.442475 9.793333 8.126850 7.336139 8.397131 39 H 13.609039 12.070110 10.204754 9.439748 10.387701 40 H 12.477657 11.502744 9.151796 8.438358 8.966270 41 H 10.042481 9.055776 6.728346 5.961148 6.526323 42 H 3.747444 3.332641 1.087946 2.178386 2.826019 43 H 4.106157 2.764313 1.092708 2.155454 3.494752 16 17 18 19 20 16 C 0.000000 17 C 1.387308 0.000000 18 C 2.433972 1.395858 0.000000 19 C 2.806533 2.398083 1.385903 0.000000 20 C 2.395436 2.722438 2.370742 1.370343 0.000000 21 C 3.546343 4.678382 4.982617 4.280426 3.004142 22 C 4.496324 5.666630 6.091847 5.500830 4.302448 23 C 6.442623 7.636878 8.241085 7.810197 6.673314 24 C 6.550017 7.635029 8.008953 7.411386 6.318219 25 C 7.855909 8.851835 9.107711 8.449820 7.435530 26 C 8.981051 10.016106 10.365676 9.774447 8.747640 27 C 10.206987 11.178941 11.438900 10.804133 9.834815 28 C 10.441419 11.309613 11.400203 10.674535 9.790939 29 C 9.497823 10.298968 10.274764 9.480686 8.643357 30 C 8.170941 9.029117 9.072008 8.296505 7.390551 31 C 11.801451 12.621656 12.651713 11.906412 11.075724 32 H 5.034204 5.282052 5.521597 5.418401 5.107450 33 H 4.341723 5.490966 6.382655 6.267969 5.254613 34 H 1.083438 2.131274 3.400241 3.888586 3.397911 35 H 3.397860 2.138063 1.090282 2.177853 3.378561 36 H 3.940437 4.850939 4.844303 3.904732 2.694293 37 H 7.302129 8.503191 9.186289 8.825635 7.702582 38 H 9.028387 10.133922 10.620163 10.114891 9.041965 39 H 11.090303 12.088167 12.408593 11.814679 10.831820 40 H 9.911249 10.612588 10.448570 9.592235 8.849703 41 H 7.502132 8.288953 8.217585 7.371171 6.509038 42 H 4.064944 5.016442 5.093160 4.171158 2.916015 43 H 4.467482 5.700906 6.159599 5.494212 4.175715 21 22 23 24 25 21 C 0.000000 22 C 1.381362 0.000000 23 C 3.789538 2.423918 0.000000 24 C 3.527645 2.224426 1.406603 0.000000 25 C 4.807527 3.607088 2.556408 1.471014 0.000000 26 C 6.023069 4.730034 3.021015 2.507799 1.401668 27 C 7.223073 5.988643 4.406137 3.777171 2.421691 28 C 7.419944 6.334828 5.219521 4.265261 2.794467 29 C 6.478169 5.553566 4.973173 3.757283 2.422191 30 C 5.111535 4.169136 3.797884 2.478364 1.402282 31 C 8.800386 7.749273 6.624327 5.695348 4.224582 32 H 6.612884 7.817344 9.849986 10.016032 11.361917 33 H 4.653939 5.271768 6.596897 7.207793 8.651471 34 H 3.872204 4.595681 6.244077 6.581433 7.950146 35 H 6.019401 7.088048 9.186954 8.922049 9.960128 36 H 1.085298 2.089334 4.458280 3.868049 4.928145 37 H 4.836176 3.487102 1.081782 2.241112 2.943854 38 H 6.204241 4.844018 2.715494 2.747364 2.167900 39 H 8.156882 6.876533 5.059468 4.653353 3.405217 40 H 6.961128 6.196427 5.918711 4.625346 3.406315 41 H 4.484906 3.782947 4.073126 2.669269 2.150143 42 H 2.693565 3.884390 6.083509 5.894669 7.090122 43 H 2.762676 3.470391 5.187151 5.364505 6.678597 26 27 28 29 30 26 C 0.000000 27 C 1.386352 0.000000 28 C 2.410908 1.401507 0.000000 29 C 2.793145 2.430095 1.402383 0.000000 30 C 2.418637 2.791853 2.410066 1.385314 0.000000 31 C 3.717840 2.451289 1.430115 2.452189 3.717155 32 H 12.489618 13.742574 13.971378 12.979182 11.649440 33 H 9.491589 10.844200 11.411673 10.730908 9.363510 34 H 8.959961 10.240458 10.614928 9.785227 8.439274 35 H 11.216106 12.243835 12.150506 11.006399 9.857925 36 H 6.253291 7.327146 7.318764 6.229087 4.929078 37 H 2.887641 4.220797 5.268999 5.308358 4.319323 38 H 1.084550 2.129761 3.386105 3.877561 3.409585 39 H 2.147811 1.084366 2.158877 3.412222 3.876206 40 H 3.877656 3.412049 2.159508 1.084525 2.147906 41 H 3.397914 3.875969 3.396275 2.145842 1.084172 42 H 8.284049 9.436602 9.555689 8.546210 7.259612 43 H 7.675168 8.927742 9.296899 8.499015 7.175325 31 32 33 34 35 31 C 0.000000 32 H 15.332269 0.000000 33 H 12.830116 4.166545 0.000000 34 H 12.001419 5.259550 3.901163 0.000000 35 H 13.358892 6.161932 7.364906 4.263425 0.000000 36 H 8.636693 6.802282 5.434515 4.504080 5.828410 37 H 6.601109 10.686630 7.203557 6.994264 10.117255 38 H 4.579107 12.481466 9.212523 8.878712 11.500263 39 H 2.674267 14.621502 11.554559 11.055500 13.216061 40 H 2.674962 13.329020 11.366675 10.299106 11.120655 41 H 4.595122 10.911496 8.946599 7.885577 8.987999 42 H 10.879469 4.590448 3.830518 4.542238 6.130664 43 H 10.671739 5.134060 2.757693 4.530801 7.242287 36 37 38 39 40 36 H 0.000000 37 H 5.536952 0.000000 38 H 6.606426 2.217020 0.000000 39 H 8.326938 4.662382 2.451410 0.000000 40 H 6.554897 6.333379 4.962036 4.307096 0.000000 41 H 4.123867 4.804217 4.304053 4.960331 2.478324 42 H 2.672125 7.057172 8.448831 10.364035 8.891468 43 H 3.309808 6.015445 7.627147 9.742752 9.039077 41 42 43 41 H 0.000000 42 H 6.532005 0.000000 43 H 6.676888 1.782440 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): 0.3147160 0.0583532 0.0551652 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 2801.4953267964 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= -0.001413 0.002660 -0.003523 Rot= 1.000000 -0.000143 -0.000030 0.000015 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1711 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3356 2685. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54732646 A.U. after 11 cycles NFock= 11 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 0.000209228 -0.000252238 -0.000111868 2 9 0.000170124 0.000102166 0.000191206 3 9 -0.000243506 0.000261119 -0.000030768 4 8 -0.000170937 -0.000454922 0.000257215 5 1 0.000157591 -0.000000079 -0.000094592 6 7 -0.000164424 -0.000371162 0.000154391 7 7 -0.000171995 0.000361780 0.000013618 8 7 0.000021874 -0.000028408 -0.000063633 9 7 0.000061499 0.000032763 -0.000220753 10 7 -0.000029011 0.001141282 -0.000283476 11 6 0.000095431 -0.000080684 0.000563420 12 6 0.000101199 -0.000063321 -0.000509130 13 6 0.000295671 -0.000031747 -0.000063749 14 6 0.000390021 0.000747177 -0.000474416 15 6 -0.000257491 -0.000815202 -0.000162101 16 6 0.000055723 0.000198135 0.000091432 17 6 -0.000144270 -0.000484796 -0.000126692 18 6 0.000112589 0.000626952 0.000063341 19 6 0.000172435 -0.000529450 0.000072766 20 6 -0.000291868 0.000784847 -0.000032905 21 6 -0.000182443 0.000058724 0.000237547 22 6 -0.000217275 0.000288964 0.000159618 23 6 -0.000172072 0.000170012 0.000099910 24 6 0.000167443 -0.000263322 -0.000132534 25 6 0.000032558 -0.000019007 0.000023183 26 6 -0.000060227 0.000028905 0.000164425 27 6 -0.000003658 -0.000268248 0.000171551 28 6 -0.000028698 0.001452035 -0.000427964 29 6 0.000092504 -0.000163502 -0.000299609 30 6 -0.000056058 0.000319095 0.000088530 31 6 0.000061257 -0.002446876 0.000650728 32 1 -0.000028693 -0.000019727 0.000082962 33 1 0.000022065 0.000025285 -0.000033294 34 1 -0.000019630 -0.000031873 -0.000052356 35 1 0.000015511 -0.000007915 0.000049186 36 1 0.000074684 -0.000039150 0.000012420 37 1 -0.000013184 0.000034398 -0.000015714 38 1 -0.000025607 0.000037691 0.000053560 39 1 0.000007933 -0.000006009 -0.000022989 40 1 0.000014463 0.000005888 -0.000034956 41 1 -0.000001380 -0.000033841 0.000029202 42 1 -0.000024758 -0.000240510 0.000068609 43 1 -0.000024618 -0.000025229 -0.000105319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446876 RMS 0.000354558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575183 RMS 0.000230244 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= 4.56D-06 DEPred=-5.38D-05 R=-8.48D-02 Trust test=-8.48D-02 RLast= 5.54D-02 DXMaxT set to 1.36D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00845 0.01088 0.01134 0.01178 Eigenvalues --- 0.01328 0.01421 0.01550 0.01632 0.01689 Eigenvalues --- 0.01708 0.01785 0.01819 0.01938 0.02026 Eigenvalues --- 0.02065 0.02067 0.02074 0.02111 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02204 0.02206 0.02248 0.02279 0.02287 Eigenvalues --- 0.02319 0.02443 0.02464 0.02510 0.02546 Eigenvalues --- 0.03317 0.04464 0.05398 0.05758 0.07091 Eigenvalues --- 0.07299 0.08112 0.09380 0.11512 0.12853 Eigenvalues --- 0.15549 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16179 0.17185 0.19618 0.21487 0.22096 Eigenvalues --- 0.22334 0.22989 0.23483 0.23501 0.23639 Eigenvalues --- 0.23739 0.23922 0.24430 0.24875 0.24974 Eigenvalues --- 0.24984 0.24996 0.24999 0.25372 0.25764 Eigenvalues --- 0.26965 0.27364 0.28120 0.28386 0.32566 Eigenvalues --- 0.34323 0.34379 0.34948 0.35052 0.35144 Eigenvalues --- 0.35303 0.35357 0.35369 0.35438 0.35529 Eigenvalues --- 0.35535 0.35787 0.35794 0.35881 0.36393 Eigenvalues --- 0.39696 0.40974 0.41583 0.42341 0.42743 Eigenvalues --- 0.43545 0.43640 0.44097 0.45366 0.45475 Eigenvalues --- 0.46000 0.46592 0.46642 0.46668 0.48064 Eigenvalues --- 0.48468 0.49517 0.51392 0.51764 0.52616 Eigenvalues --- 0.53267 0.53835 0.54210 0.55755 0.56874 Eigenvalues --- 0.59285 0.63133 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.04033036D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61058 0.41674 -0.02732 Iteration 1 RMS(Cart)= 0.00680031 RMS(Int)= 0.00007853 Iteration 2 RMS(Cart)= 0.00008110 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34845 0.00018 -0.00049 0.00114 0.00064 3.34909 R2 3.18049 0.00007 -0.00040 0.00070 0.00030 3.18079 R3 2.54945 -0.00027 0.00037 -0.00078 -0.00041 2.54904 R4 2.59829 -0.00005 -0.00039 0.00098 0.00059 2.59887 R5 1.82776 -0.00015 -0.00029 0.00050 0.00021 1.82797 R6 2.65879 0.00044 -0.00045 0.00110 0.00065 2.65944 R7 2.56853 0.00014 0.00009 -0.00010 -0.00002 2.56851 R8 2.49707 -0.00050 0.00001 -0.00025 -0.00024 2.49682 R9 2.55581 -0.00020 -0.00032 0.00049 0.00017 2.55598 R10 2.49637 -0.00010 0.00001 -0.00006 -0.00005 2.49632 R11 2.54488 0.00023 -0.00012 0.00035 0.00023 2.54512 R12 2.72532 -0.00019 0.00030 -0.00071 -0.00041 2.72490 R13 2.53805 -0.00022 0.00004 -0.00010 -0.00006 2.53798 R14 2.52702 0.00005 0.00039 -0.00082 -0.00043 2.52659 R15 2.19729 0.00010 0.00007 -0.00012 -0.00005 2.19724 R16 2.04454 -0.00009 -0.00012 0.00016 0.00004 2.04457 R17 2.04149 -0.00004 -0.00012 0.00019 0.00007 2.04157 R18 2.93020 0.00004 0.00004 -0.00001 0.00003 2.93022 R19 2.05592 -0.00023 -0.00012 0.00006 -0.00005 2.05587 R20 2.06492 -0.00007 -0.00010 0.00015 0.00004 2.06496 R21 2.95597 0.00025 0.00123 -0.00214 -0.00091 2.95506 R22 2.79407 0.00017 -0.00038 0.00106 0.00068 2.79475 R23 2.64345 -0.00011 -0.00009 0.00011 0.00002 2.64347 R24 2.63686 0.00079 0.00022 0.00016 0.00038 2.63723 R25 2.62163 -0.00005 -0.00011 0.00018 0.00007 2.62170 R26 2.04740 0.00003 -0.00010 0.00023 0.00013 2.04754 R27 2.63779 0.00032 0.00003 0.00006 0.00008 2.63787 R28 2.61898 -0.00033 0.00023 -0.00047 -0.00024 2.61874 R29 2.06033 -0.00004 -0.00001 -0.00000 -0.00001 2.06033 R30 2.58957 -0.00045 0.00021 -0.00056 -0.00034 2.58923 R31 2.61040 -0.00013 0.00043 -0.00095 -0.00052 2.60988 R32 2.05092 -0.00004 -0.00004 -0.00002 -0.00007 2.05085 R33 2.65809 -0.00015 -0.00004 0.00011 0.00007 2.65816 R34 2.04427 -0.00004 -0.00001 0.00001 -0.00001 2.04426 R35 2.77981 0.00012 0.00005 -0.00001 0.00004 2.77986 R36 2.64877 0.00013 0.00011 -0.00014 -0.00002 2.64875 R37 2.64993 0.00016 -0.00009 0.00026 0.00017 2.65010 R38 2.61983 -0.00018 0.00010 -0.00030 -0.00020 2.61963 R39 2.04950 -0.00005 -0.00014 0.00023 0.00009 2.04959 R40 2.64846 0.00007 -0.00005 0.00011 0.00006 2.64853 R41 2.04915 -0.00001 -0.00009 0.00015 0.00007 2.04922 R42 2.65012 0.00015 0.00006 -0.00001 0.00005 2.65017 R43 2.70253 -0.00012 -0.00006 0.00003 -0.00002 2.70251 R44 2.61786 -0.00017 0.00008 -0.00024 -0.00016 2.61770 R45 2.04945 -0.00000 -0.00010 0.00019 0.00009 2.04954 R46 2.04879 -0.00004 -0.00004 0.00004 0.00000 2.04879 A1 1.55454 -0.00013 0.00042 -0.00088 -0.00046 1.55407 A2 1.90750 0.00007 0.00073 -0.00128 -0.00055 1.90696 A3 1.78825 -0.00025 -0.00093 0.00142 0.00048 1.78873 A4 1.78650 -0.00040 -0.00104 0.00148 0.00044 1.78694 A5 1.91524 0.00019 0.00062 -0.00092 -0.00030 1.91494 A6 2.11398 -0.00021 -0.00019 0.00008 -0.00011 2.11387 A7 2.25350 0.00002 -0.00044 0.00085 0.00041 2.25391 A8 1.95789 -0.00008 0.00028 -0.00057 -0.00029 1.95760 A9 2.00952 0.00041 0.00118 -0.00169 -0.00051 2.00900 A10 2.15184 -0.00018 -0.00056 0.00083 0.00028 2.15212 A11 2.12179 -0.00022 -0.00061 0.00084 0.00023 2.12203 A12 1.92526 0.00006 0.00018 -0.00029 -0.00010 1.92516 A13 2.21608 -0.00005 -0.00006 0.00003 -0.00003 2.21605 A14 2.14184 -0.00001 -0.00012 0.00026 0.00013 2.14198 A15 1.95845 -0.00019 -0.00009 -0.00010 -0.00019 1.95826 A16 1.87784 0.00012 -0.00021 0.00074 0.00053 1.87837 A17 1.90768 -0.00001 0.00000 -0.00024 -0.00024 1.90745 A18 1.92095 0.00007 0.00021 -0.00025 -0.00004 1.92091 A19 1.88510 0.00004 0.00044 -0.00086 -0.00042 1.88468 A20 1.91372 -0.00003 -0.00037 0.00073 0.00036 1.91408 A21 1.83739 -0.00035 -0.00021 -0.00030 -0.00051 1.83688 A22 1.95614 -0.00000 -0.00038 0.00021 -0.00017 1.95596 A23 1.95934 0.00005 0.00109 -0.00268 -0.00159 1.95775 A24 1.93120 0.00047 -0.00037 0.00174 0.00137 1.93257 A25 1.93056 0.00010 -0.00037 0.00099 0.00061 1.93117 A26 1.85102 -0.00025 0.00022 0.00013 0.00035 1.85137 A27 2.09237 -0.00016 -0.00105 0.00139 0.00034 2.09270 A28 2.12962 0.00034 0.00112 -0.00119 -0.00007 2.12955 A29 2.05994 -0.00018 -0.00005 -0.00021 -0.00026 2.05968 A30 2.07299 0.00008 0.00027 -0.00040 -0.00013 2.07286 A31 2.13705 0.00001 -0.00040 0.00072 0.00032 2.13737 A32 2.07180 -0.00009 0.00022 -0.00049 -0.00027 2.07153 A33 2.06391 -0.00006 -0.00012 0.00014 0.00002 2.06393 A34 2.08927 0.00005 0.00032 -0.00057 -0.00025 2.08901 A35 2.12894 0.00000 -0.00024 0.00053 0.00028 2.12922 A36 2.07869 -0.00009 0.00018 -0.00029 -0.00010 2.07858 A37 2.06143 0.00006 -0.00020 0.00036 0.00016 2.06159 A38 2.14190 0.00003 0.00001 -0.00006 -0.00005 2.14185 A39 2.07105 0.00027 -0.00013 0.00011 -0.00002 2.07103 A40 2.04532 0.00044 0.00059 -0.00060 -0.00001 2.04531 A41 2.08623 -0.00036 -0.00055 0.00023 -0.00032 2.08592 A42 2.15108 -0.00008 -0.00008 0.00043 0.00034 2.15142 A43 2.23043 -0.00010 0.00119 -0.00241 -0.00121 2.22922 A44 2.04115 0.00005 -0.00044 0.00094 0.00050 2.04165 A45 2.01159 0.00005 -0.00075 0.00147 0.00072 2.01231 A46 1.96675 0.00011 -0.00036 0.00073 0.00037 1.96711 A47 2.19089 -0.00012 0.00068 -0.00132 -0.00064 2.19025 A48 2.12426 0.00001 -0.00034 0.00060 0.00026 2.12452 A49 1.95024 0.00004 -0.00005 0.00016 0.00011 1.95035 A50 2.09881 -0.00001 -0.00025 0.00051 0.00026 2.09907 A51 2.23409 -0.00003 0.00030 -0.00066 -0.00036 2.23374 A52 1.99530 0.00006 -0.00029 0.00058 0.00029 1.99559 A53 2.10050 -0.00000 0.00022 -0.00037 -0.00014 2.10036 A54 2.18734 -0.00006 0.00007 -0.00022 -0.00015 2.18718 A55 2.12224 -0.00005 -0.00017 0.00028 0.00011 2.12235 A56 2.08024 0.00004 0.00007 -0.00012 -0.00005 2.08020 A57 2.08070 0.00001 0.00010 -0.00016 -0.00006 2.08064 A58 2.10475 0.00007 -0.00001 0.00011 0.00010 2.10485 A59 2.10915 0.00002 0.00009 -0.00011 -0.00002 2.10913 A60 2.06927 -0.00009 -0.00008 -0.00000 -0.00009 2.06918 A61 2.08944 -0.00009 -0.00018 0.00021 0.00003 2.08947 A62 2.09899 0.00002 -0.00004 0.00011 0.00007 2.09906 A63 2.09475 0.00007 0.00022 -0.00032 -0.00010 2.09465 A64 2.09704 0.00006 0.00025 -0.00040 -0.00015 2.09689 A65 2.09297 -0.00057 -0.00033 -0.00011 -0.00044 2.09252 A66 2.09317 0.00051 0.00008 0.00052 0.00059 2.09377 A67 2.08843 0.00002 -0.00014 0.00032 0.00018 2.08861 A68 2.09427 0.00003 0.00023 -0.00039 -0.00016 2.09411 A69 2.10048 -0.00005 -0.00009 0.00008 -0.00001 2.10046 A70 2.10600 -0.00008 -0.00002 -0.00008 -0.00010 2.10590 A71 2.07964 0.00003 0.00022 -0.00038 -0.00016 2.07948 A72 2.09755 0.00005 -0.00020 0.00046 0.00026 2.09780 A73 3.11261 0.00258 0.01714 0.01746 0.03460 3.14721 A74 3.14062 0.00005 0.00058 -0.00018 0.00041 3.14103 D1 -0.00836 0.00008 -0.00079 0.00273 0.00194 -0.00642 D2 3.07924 0.00003 -0.00126 0.00289 0.00163 3.08087 D3 0.00318 -0.00009 0.00071 -0.00265 -0.00194 0.00124 D4 3.13570 -0.00003 0.00040 -0.00117 -0.00077 3.13493 D5 -2.89602 -0.00008 -0.00072 0.00317 0.00245 -2.89357 D6 -0.79553 0.00027 -0.00151 0.00520 0.00369 -0.79184 D7 1.28567 -0.00002 -0.00074 0.00366 0.00292 1.28860 D8 0.00331 -0.00009 -0.00174 0.00188 0.00015 0.00347 D9 3.13586 0.00001 0.00052 -0.00081 -0.00029 3.13557 D10 -0.00494 0.00005 0.00064 -0.00054 0.00010 -0.00484 D11 3.13826 0.00004 0.00098 -0.00131 -0.00033 3.13793 D12 -0.00282 -0.00006 -0.00151 0.00188 0.00036 -0.00245 D13 -3.11451 -0.00004 -0.00125 0.00161 0.00036 -3.11415 D14 -0.00035 0.00009 0.00204 -0.00236 -0.00032 -0.00067 D15 -3.13307 -0.00001 -0.00017 0.00028 0.00011 -3.13296 D16 0.00516 0.00001 0.00056 -0.00087 -0.00030 0.00485 D17 -3.13796 0.00001 0.00024 -0.00014 0.00010 -3.13786 D18 3.11376 -0.00001 0.00028 -0.00059 -0.00031 3.11345 D19 -0.02936 -0.00000 -0.00005 0.00014 0.00009 -0.02927 D20 1.78120 0.00005 -0.00018 0.00052 0.00034 1.78154 D21 -0.33431 -0.00000 -0.00025 0.00039 0.00015 -0.33417 D22 -2.41124 -0.00003 0.00031 -0.00078 -0.00047 -2.41171 D23 -1.32411 0.00006 0.00012 0.00023 0.00034 -1.32377 D24 2.84356 0.00001 0.00005 0.00010 0.00015 2.84371 D25 0.76663 -0.00002 0.00061 -0.00107 -0.00046 0.76617 D26 0.01138 -0.00005 0.00065 -0.00202 -0.00137 0.01001 D27 -3.07856 0.00000 0.00106 -0.00210 -0.00104 -3.07961 D28 -0.00908 -0.00002 -0.00010 -0.00002 -0.00012 -0.00920 D29 -3.14099 0.00001 -0.00021 0.00064 0.00043 -3.14056 D30 1.13703 -0.00000 0.00304 -0.00404 -0.00100 1.13603 D31 -0.97981 -0.00005 0.00383 -0.00506 -0.00123 -0.98104 D32 -3.02582 -0.00010 0.00402 -0.00690 -0.00288 -3.02870 D33 -3.05560 0.00007 0.00286 -0.00334 -0.00047 -3.05607 D34 1.11075 0.00003 0.00365 -0.00436 -0.00070 1.11004 D35 -0.93527 -0.00002 0.00384 -0.00620 -0.00236 -0.93762 D36 -0.96683 0.00010 0.00280 -0.00311 -0.00031 -0.96713 D37 -3.08367 0.00005 0.00359 -0.00413 -0.00054 -3.08421 D38 1.15351 0.00001 0.00378 -0.00598 -0.00219 1.15131 D39 -0.03086 -0.00014 0.00105 -0.00834 -0.00729 -0.03815 D40 -3.11743 -0.00021 0.00057 -0.00815 -0.00758 -3.12501 D41 2.01420 -0.00026 0.00031 -0.00746 -0.00715 2.00705 D42 -1.07238 -0.00034 -0.00018 -0.00726 -0.00744 -1.07982 D43 -2.17464 -0.00003 -0.00022 -0.00524 -0.00545 -2.18009 D44 1.02197 -0.00011 -0.00070 -0.00505 -0.00574 1.01623 D45 0.11387 -0.00007 0.00177 -0.00318 -0.00142 0.11245 D46 -3.02345 -0.00010 0.00109 -0.00257 -0.00149 -3.02494 D47 -1.93279 0.00026 0.00158 -0.00175 -0.00017 -1.93296 D48 1.21307 0.00024 0.00090 -0.00114 -0.00024 1.21283 D49 2.25563 -0.00021 0.00210 -0.00446 -0.00236 2.25327 D50 -0.88170 -0.00024 0.00142 -0.00385 -0.00243 -0.88412 D51 -3.11028 -0.00002 -0.00036 0.00046 0.00011 -3.11017 D52 -0.02529 -0.00005 0.00149 -0.00300 -0.00152 -0.02681 D53 -0.02153 0.00007 0.00015 0.00024 0.00039 -0.02114 D54 3.06345 0.00004 0.00199 -0.00322 -0.00123 3.06222 D55 0.05013 -0.00009 0.00203 -0.00328 -0.00125 0.04888 D56 -3.12725 -0.00001 0.00066 -0.00154 -0.00088 -3.12814 D57 -3.03742 -0.00017 0.00159 -0.00314 -0.00155 -3.03897 D58 0.06838 -0.00009 0.00022 -0.00140 -0.00119 0.06719 D59 3.13898 -0.00002 0.00047 -0.00086 -0.00039 3.13859 D60 -0.05231 -0.00001 -0.00063 0.00142 0.00078 -0.05153 D61 0.05185 0.00001 -0.00128 0.00244 0.00116 0.05301 D62 -3.13944 0.00002 -0.00238 0.00471 0.00233 -3.13711 D63 -3.10979 -0.00003 -0.00037 0.00037 -0.00000 -3.10979 D64 0.08227 0.00002 -0.00015 0.00010 -0.00005 0.08222 D65 0.08220 -0.00004 0.00076 -0.00195 -0.00119 0.08101 D66 -3.00892 0.00001 0.00098 -0.00223 -0.00124 -3.01016 D67 -0.03584 0.00003 -0.00039 0.00080 0.00041 -0.03543 D68 3.05283 -0.00002 -0.00063 0.00110 0.00047 3.05330 D69 3.06581 0.00013 -0.00148 0.00264 0.00116 3.06697 D70 -0.03919 0.00004 -0.00009 0.00087 0.00078 -0.03841 D71 0.07732 0.00002 0.00133 -0.00225 -0.00093 0.07639 D72 -3.12283 -0.00003 0.00082 -0.00209 -0.00127 -3.12410 D73 -3.06848 0.00005 0.00200 -0.00286 -0.00086 -3.06934 D74 0.01456 -0.00001 0.00149 -0.00269 -0.00120 0.01336 D75 0.00258 0.00008 -0.00051 0.00215 0.00164 0.00422 D76 3.13393 0.00005 -0.00040 0.00145 0.00105 3.13498 D77 -3.12907 0.00002 -0.00018 0.00053 0.00035 -3.12871 D78 0.00229 -0.00002 -0.00006 -0.00017 -0.00023 0.00205 D79 -3.05920 -0.00004 0.00087 -0.00265 -0.00177 -3.06097 D80 0.08171 -0.00003 0.00080 -0.00235 -0.00155 0.08016 D81 0.09321 -0.00001 0.00075 -0.00191 -0.00116 0.09205 D82 -3.04907 0.00000 0.00068 -0.00161 -0.00094 -3.05001 D83 -3.13920 0.00001 -0.00008 0.00024 0.00016 -3.13904 D84 0.00916 0.00000 -0.00012 0.00024 0.00012 0.00928 D85 0.00308 -0.00000 0.00000 -0.00006 -0.00006 0.00302 D86 -3.13175 -0.00001 -0.00004 -0.00006 -0.00010 -3.13185 D87 3.13941 -0.00001 0.00008 -0.00024 -0.00016 3.13925 D88 -0.00074 -0.00001 0.00017 -0.00040 -0.00023 -0.00098 D89 -0.00286 0.00000 0.00001 0.00005 0.00006 -0.00280 D90 3.14018 0.00000 0.00009 -0.00011 -0.00002 3.14016 D91 -0.00111 0.00000 -0.00000 0.00004 0.00003 -0.00107 D92 -3.14049 -0.00000 -0.00004 0.00003 -0.00001 -3.14050 D93 3.13387 0.00001 0.00004 0.00004 0.00008 3.13395 D94 -0.00552 0.00000 0.00001 0.00003 0.00004 -0.00548 D95 -0.00112 -0.00000 -0.00000 -0.00001 -0.00002 -0.00114 D96 3.14138 -0.00001 0.00000 -0.00011 -0.00011 3.14127 D97 3.13827 0.00000 0.00003 -0.00001 0.00002 3.13829 D98 -0.00241 -0.00000 0.00003 -0.00010 -0.00007 -0.00248 D99 0.00134 0.00000 0.00001 0.00001 0.00002 0.00136 D100 -3.14111 -0.00000 -0.00002 0.00004 0.00001 -3.14110 D101 -3.14117 0.00001 0.00001 0.00011 0.00012 -3.14105 D102 -0.00043 0.00001 -0.00003 0.00013 0.00011 -0.00032 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14080 -0.00000 -0.00010 0.00014 0.00004 3.14084 D105 -3.14006 -0.00000 0.00002 -0.00006 -0.00003 -3.14010 D106 0.00007 -0.00000 -0.00006 0.00011 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.002575 0.000002 NO RMS Force 0.000230 0.000001 NO Maximum Displacement 0.051412 0.000006 NO RMS Displacement 0.006805 0.000004 NO Predicted change in Energy=-5.207459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183490 5.356137 7.718614 2 9 0 -0.349464 7.443351 1.436910 3 9 0 2.945041 10.159320 4.811411 4 8 0 2.700089 5.930945 5.035378 5 1 0 1.752700 5.741648 4.987119 6 7 0 5.196687 6.060844 1.657534 7 7 0 4.920203 8.130137 2.528015 8 7 0 4.745993 7.186240 3.480979 9 7 0 1.870053 7.728206 8.746900 10 7 0 -0.081926 9.144906 15.957584 11 6 0 5.187075 7.405064 1.456534 12 6 0 4.910815 5.962267 2.943727 13 6 0 4.396629 7.547470 4.832534 14 6 0 2.891361 7.322068 5.128753 15 6 0 2.003001 8.107023 4.108957 16 6 0 1.183860 7.408636 3.215603 17 6 0 0.434145 8.127347 2.295762 18 6 0 0.427456 9.523095 2.276237 19 6 0 1.265434 10.213062 3.137696 20 6 0 2.043078 9.498545 4.010666 21 6 0 2.539029 7.845314 6.466389 22 6 0 2.188260 7.123761 7.590545 23 6 0 1.759875 5.503045 9.341001 24 6 0 1.636156 6.849892 9.727439 25 6 0 1.270566 7.318354 11.073112 26 6 0 1.112889 6.427167 12.143422 27 6 0 0.764968 6.891101 13.402547 28 6 0 0.570271 8.263777 13.607907 29 6 0 0.728088 9.164303 12.544470 30 6 0 1.075667 8.690042 11.290228 31 6 0 0.210885 8.746436 14.905243 32 1 0 5.389970 7.863923 0.497952 33 1 0 4.814768 5.053621 3.520176 34 1 0 1.152718 6.326168 3.179740 35 1 0 -0.277011 10.024359 1.612035 36 1 0 2.550151 8.923225 6.591999 37 1 0 1.610177 4.619931 9.947581 38 1 0 1.265958 5.362081 12.007370 39 1 0 0.645386 6.196947 14.227033 40 1 0 0.577239 10.226057 12.706394 41 1 0 1.199224 9.378544 10.461899 42 1 0 4.650880 8.596381 4.969309 43 1 0 4.973164 6.935261 5.530293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087463 0.000000 3 F 5.665895 5.442197 0.000000 4 O 2.792317 4.953395 4.241382 0.000000 5 H 2.792000 4.463057 4.579123 0.967320 0.000000 6 N 6.805340 5.720121 5.640421 4.202345 4.800944 7 N 6.490531 5.425088 3.637684 4.006522 4.667456 8 N 5.279512 5.496181 3.721918 2.859658 3.648986 9 N 2.604291 7.644825 4.749104 4.206483 4.253955 10 N 9.347059 14.622478 11.594341 11.720228 11.631815 11 C 7.241083 5.536706 4.885472 4.600680 5.198742 12 C 5.532201 5.668743 4.996775 3.043566 3.767998 13 C 4.246103 5.836652 2.988195 2.352137 3.205503 14 C 3.327664 4.913997 2.855448 1.407313 1.953033 15 C 4.541980 3.621379 2.364910 2.465666 2.535512 16 C 5.048675 2.348625 3.635192 2.791792 2.498139 17 C 6.336177 1.348896 4.094143 4.179017 3.830607 18 C 7.075780 2.373481 3.629066 5.067668 4.837819 19 C 6.739240 3.629307 2.371769 4.898567 4.863264 20 C 5.561308 4.070909 1.375264 3.769545 3.892564 21 C 2.809000 5.813831 2.873747 2.395525 2.689231 22 C 1.772264 6.664038 4.184605 2.865948 2.979559 23 C 1.683202 8.407660 6.603234 4.427808 4.360421 24 C 2.562471 8.545628 6.069006 4.898148 4.869540 25 C 3.992040 9.772232 7.076995 6.357883 6.305376 26 C 4.676774 10.853594 8.428768 7.299981 7.217476 27 C 6.056023 12.030105 9.446777 8.641534 8.550806 28 C 6.763181 12.233241 9.306501 9.135999 9.059650 29 C 6.317374 11.291620 8.105871 8.410104 8.359303 30 C 5.009853 10.033600 6.901334 7.026700 6.991465 31 C 8.187364 13.542821 10.552597 10.561124 10.477362 32 H 8.289057 5.830920 5.463739 5.617838 6.155193 33 H 4.964073 6.059711 5.588499 2.745433 3.464327 34 H 4.754454 2.557754 4.535176 2.448255 1.992050 35 H 8.070730 2.587957 4.542669 6.110520 5.818293 36 H 3.758699 6.096945 2.203262 3.376284 3.651575 37 H 2.416398 9.178421 7.671176 5.199654 5.087705 38 H 4.385809 10.893847 8.809918 7.140658 7.047333 39 H 6.740344 12.889162 10.471044 9.422265 9.317159 40 H 7.153608 11.644892 8.242676 9.044278 9.004379 41 H 4.967308 9.359158 5.965359 6.601944 6.595951 42 H 4.913845 6.229828 2.318964 3.303710 4.068078 43 H 3.881322 6.733818 3.876162 2.533863 3.477231 6 7 8 9 10 6 N 0.000000 7 N 2.261891 0.000000 8 N 2.189656 1.352564 0.000000 9 N 8.006603 6.938263 6.024506 0.000000 10 N 15.552061 14.366780 13.520756 7.603370 0.000000 11 C 1.359199 1.320993 2.083463 8.016015 15.526425 12 C 1.321261 2.207388 1.346817 6.785395 14.297452 13 C 3.595938 2.434016 1.441958 4.662458 12.098595 14 C 4.353685 3.396029 2.484606 3.781402 11.376588 15 C 4.516187 3.318128 2.960777 4.655286 12.075351 16 C 4.510754 3.866989 3.578921 5.582851 12.921878 17 C 5.230638 4.492067 4.569733 6.621051 13.709381 18 C 5.925836 4.710467 5.055893 6.868201 13.696049 19 C 5.906483 4.250603 4.625341 6.164676 12.934677 20 C 5.224965 3.514063 3.596257 5.059244 12.139587 21 C 5.776898 4.611063 3.770641 2.379490 9.931824 22 C 6.736545 5.839993 4.840912 1.343044 8.902029 23 C 8.435548 7.956510 6.788954 2.305740 7.773966 24 C 8.855695 8.015966 6.985877 1.337013 6.858105 25 C 10.278563 9.327246 8.350840 2.436930 5.387355 26 C 11.259015 10.481021 9.424094 3.715153 4.833376 27 C 12.580730 11.707119 10.694539 4.857676 3.510709 28 C 13.002617 11.903939 11.006925 5.060204 2.592823 29 C 12.170670 10.907461 10.109558 4.217582 3.507969 30 C 10.802050 9.584901 8.758829 2.832790 4.830231 31 C 14.407373 13.257197 12.390125 6.458701 1.162729 32 H 2.152460 2.100644 3.126086 8.969580 16.449401 33 H 2.151695 3.234262 2.134088 6.568363 13.978746 34 H 4.329109 4.227646 3.707033 5.785633 13.143171 35 H 6.758172 5.606972 6.064523 7.796698 14.373806 36 H 6.288586 4.770965 4.185365 2.556208 9.730938 37 H 9.146811 8.850298 7.631266 3.342237 7.710950 38 H 11.093150 10.529663 9.388159 4.073591 5.633006 39 H 13.368813 12.604694 11.544321 5.820346 3.494889 40 H 12.679337 11.262931 10.570112 4.856770 3.489072 41 H 10.222704 8.851594 8.131360 2.472822 5.647874 42 H 4.206508 2.499968 2.052479 4.770420 11.976749 43 H 3.976534 3.231750 2.077085 4.539231 11.796816 11 12 13 14 15 11 C 0.000000 12 C 2.090389 0.000000 13 C 3.470225 2.518898 0.000000 14 C 4.331557 3.271329 1.550608 0.000000 15 C 4.203144 3.796462 2.562444 1.563753 0.000000 16 C 4.372651 4.007006 3.599393 2.565774 1.398863 17 C 4.880199 5.014779 4.740543 3.835652 2.397790 18 C 5.273703 5.764160 5.117820 4.364882 2.801154 19 C 5.107879 5.603185 4.447722 3.868564 2.433670 20 C 4.559711 4.676274 3.165653 2.589740 1.395564 21 C 5.683715 4.645469 2.491760 1.478916 2.431729 22 C 6.833602 5.509473 3.558518 2.567897 3.622510 23 C 8.805010 7.145937 5.608781 4.725689 5.849282 24 C 9.018044 7.584855 5.662767 4.790241 5.769082 25 C 10.383889 9.009844 6.983522 6.161363 7.046838 26 C 11.478887 9.963672 8.092411 7.291734 8.256322 27 C 12.748585 11.288831 9.330858 8.553534 9.454206 28 C 13.027208 11.741465 9.600067 8.841398 9.607671 29 C 12.079728 10.950913 8.691738 7.941438 8.596577 30 C 10.735753 9.581921 7.350924 6.567486 7.264332 31 C 14.402414 13.149859 10.973488 10.236870 10.962678 32 H 1.081941 3.134916 4.458191 5.289705 4.956815 33 H 3.150638 1.080350 2.848931 3.381253 4.192369 34 H 4.517686 3.783044 3.840087 2.795237 2.181254 35 H 6.061446 6.722168 6.192698 5.450529 3.887062 36 H 5.969186 5.258317 2.897913 2.195727 2.670404 37 H 9.625438 7.858120 6.519088 5.671338 6.812023 38 H 11.439802 9.787483 8.127441 7.334770 8.394216 39 H 13.607797 12.064906 10.205506 9.438697 10.385903 40 H 12.480703 11.500845 9.152062 8.438539 8.968781 41 H 10.044610 9.053716 6.728000 5.961113 6.528606 42 H 3.747844 3.333033 1.087918 2.178348 2.826824 43 H 4.106335 2.764223 1.092731 2.155170 3.495009 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434233 1.395901 0.000000 19 C 2.806693 2.397937 1.385775 0.000000 20 C 2.395433 2.722085 2.370460 1.370161 0.000000 21 C 3.548912 4.680193 4.983078 4.278840 3.001619 22 C 4.497787 5.667347 6.090903 5.497568 4.298396 23 C 6.440774 7.634128 8.236930 7.804468 6.667585 24 C 6.551395 7.635872 8.007957 7.407636 6.313672 25 C 7.858506 8.854148 9.108058 8.446904 7.431565 26 C 8.981885 10.016372 10.364165 9.770331 8.743016 27 C 10.208679 11.180269 11.438360 10.800605 9.830553 28 C 10.445465 11.313787 11.402325 10.672782 9.787791 29 C 9.503570 10.305227 10.278897 9.480297 8.640991 30 C 8.176385 9.034855 9.075582 8.295745 7.387936 31 C 11.806102 12.626643 12.654718 11.905386 11.073139 32 H 5.028348 5.278420 5.526454 5.431252 5.119847 33 H 4.338474 5.489703 6.385302 6.274065 5.261197 34 H 1.083510 2.131199 3.400392 3.888755 3.398110 35 H 3.398173 2.138196 1.090278 2.177703 3.378273 36 H 3.944715 4.854746 4.846801 3.904662 2.692842 37 H 7.299188 8.499138 9.180924 8.819098 7.696443 38 H 9.027197 10.131828 10.616594 10.109556 9.036677 39 H 11.090975 12.088271 12.406945 11.810463 10.827200 40 H 9.918717 10.621032 10.454892 9.593423 8.848370 41 H 7.509299 8.296785 8.223235 7.371890 6.507296 42 H 4.062813 5.014848 5.093991 4.174889 2.921219 43 H 4.465501 5.699645 6.160294 5.496886 4.179126 21 22 23 24 25 21 C 0.000000 22 C 1.381088 0.000000 23 C 3.789023 2.423701 0.000000 24 C 3.527109 2.223992 1.406640 0.000000 25 C 4.807139 3.606703 2.556360 1.471036 0.000000 26 C 6.022767 4.729731 3.020953 2.507883 1.401656 27 C 7.222749 5.988260 4.405984 3.777179 2.421661 28 C 7.419731 6.334522 5.219510 4.265350 2.794534 29 C 6.477832 5.553133 4.973088 3.757226 2.422128 30 C 5.111206 4.168784 3.797970 2.478429 1.402374 31 C 8.800371 7.749057 6.624178 5.695430 4.224638 32 H 6.614412 7.816883 9.846362 10.015129 11.362269 33 H 4.653246 5.268010 6.589109 7.201408 8.645069 34 H 3.877077 4.600402 6.245583 6.586377 7.956359 35 H 6.020223 7.087568 9.183033 8.921729 9.961398 36 H 1.085262 2.089528 4.458607 3.868473 4.928826 37 H 4.835758 3.486971 1.081777 2.240951 2.943407 38 H 6.204001 4.843810 2.715391 2.747492 2.167917 39 H 8.156629 6.876221 5.059338 4.653419 3.405234 40 H 6.960907 6.196091 5.918727 4.625361 3.406325 41 H 4.484415 3.782448 4.073111 2.669161 2.150129 42 H 2.695415 3.886384 6.085912 5.897337 7.093397 43 H 2.762152 3.469274 5.186325 5.362737 6.676739 26 27 28 29 30 26 C 0.000000 27 C 1.386247 0.000000 28 C 2.410869 1.401541 0.000000 29 C 2.792996 2.430042 1.402409 0.000000 30 C 2.418663 2.791883 2.410137 1.385228 0.000000 31 C 3.717563 2.450994 1.430104 2.452623 3.717439 32 H 12.488982 13.742838 13.973557 12.982401 11.651992 33 H 9.484245 10.836903 11.405401 10.725509 9.358320 34 H 8.964340 10.245745 10.622629 9.794564 8.448305 35 H 11.215246 12.244150 12.153950 11.012178 9.862939 36 H 6.254144 7.328026 7.319683 6.229762 4.929689 37 H 2.887060 4.220117 5.268492 5.307846 4.319052 38 H 1.084596 2.129651 3.386080 3.877457 3.409667 39 H 2.147789 1.084402 2.158876 3.412193 3.876272 40 H 3.877554 3.412008 2.159471 1.084572 2.147858 41 H 3.397882 3.875998 3.396418 2.145919 1.084172 42 H 8.287989 9.440751 9.559674 8.549496 7.262571 43 H 7.674201 8.926547 9.295067 8.496351 7.172628 31 32 33 34 35 31 C 0.000000 32 H 15.335311 0.000000 33 H 12.823898 4.166833 0.000000 34 H 12.009669 5.245091 3.891771 0.000000 35 H 13.363402 6.166307 7.367188 4.263618 0.000000 36 H 8.637907 6.806181 5.434926 4.510104 5.831414 37 H 6.600339 10.682032 7.195069 6.994583 10.111907 38 H 4.578723 12.479318 9.204437 8.880841 11.496982 39 H 2.673697 14.621134 11.546763 11.059691 13.215071 40 H 2.675524 13.333721 11.362101 10.310065 11.129027 41 H 4.595615 10.914975 8.942295 7.896139 8.995358 42 H 10.883880 4.590837 3.831188 4.538013 6.131437 43 H 10.670021 5.134257 2.757939 4.526798 7.242901 36 37 38 39 40 36 H 0.000000 37 H 5.537312 0.000000 38 H 6.607355 2.216304 0.000000 39 H 8.327933 4.661707 2.451330 0.000000 40 H 6.555576 6.332982 4.961978 4.307054 0.000000 41 H 4.124130 4.803937 4.304057 4.960396 2.478487 42 H 2.674511 7.059831 8.452969 10.368544 8.894541 43 H 3.309111 6.015220 7.626978 9.742077 9.036034 41 42 43 41 H 0.000000 42 H 6.534083 0.000000 43 H 6.673305 1.782664 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): 0.3146927 0.0583794 0.0551800 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 2801.6412853537 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.004080 -0.002949 0.002946 Rot= 1.000000 0.000101 -0.000009 -0.000170 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 3.00D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2909 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2682 593. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54737035 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000004629 -0.000120930 0.000148127 2 9 0.000055759 -0.000017842 0.000103553 3 9 -0.000140376 0.000145390 -0.000214667 4 8 -0.000269473 -0.000364998 0.000061031 5 1 0.000222436 -0.000011712 -0.000155049 6 7 -0.000118634 -0.000497763 -0.000030027 7 7 -0.000261624 0.000512493 0.000082329 8 7 0.000137960 0.000021441 -0.000392262 9 7 0.000008015 0.000030686 -0.000340555 10 7 -0.000014319 -0.000152879 0.000193759 11 6 0.000101704 -0.000162359 0.000792267 12 6 0.000041809 0.000003928 -0.000421381 13 6 0.000129731 -0.000036127 0.000032909 14 6 0.000201441 0.000528980 -0.000139427 15 6 -0.000214311 -0.000517177 -0.000215260 16 6 0.000092482 0.000165416 0.000010666 17 6 -0.000040482 -0.000342788 -0.000147062 18 6 0.000071935 0.000486678 0.000043406 19 6 0.000136588 -0.000331962 0.000102969 20 6 -0.000146155 0.000615100 0.000108522 21 6 -0.000016481 0.000016736 0.000076561 22 6 -0.000023771 0.000178786 0.000128998 23 6 -0.000008234 0.000136201 0.000056684 24 6 0.000031487 -0.000316409 0.000073048 25 6 0.000004573 -0.000008515 0.000058105 26 6 -0.000005000 -0.000141519 0.000058685 27 6 0.000013699 -0.000136945 0.000031760 28 6 -0.000002488 -0.000201451 0.000149229 29 6 0.000001405 0.000177275 -0.000066487 30 6 -0.000029599 0.000141511 0.000106632 31 6 0.000039996 0.000324478 -0.000412620 32 1 -0.000040701 -0.000031247 0.000103710 33 1 0.000031548 0.000056341 -0.000044141 34 1 -0.000014353 0.000001263 0.000040800 35 1 -0.000002290 -0.000026293 0.000045159 36 1 0.000033794 -0.000065638 0.000015749 37 1 0.000000431 0.000018805 -0.000027744 38 1 -0.000022932 0.000068917 0.000032738 39 1 0.000014285 -0.000005827 -0.000054711 40 1 0.000016275 -0.000020859 -0.000033527 41 1 -0.000016624 -0.000001317 0.000059734 42 1 -0.000001006 -0.000158899 0.000061751 43 1 -0.000003127 0.000041034 -0.000083960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792267 RMS 0.000189451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594662 RMS 0.000137853 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= -4.39D-05 DEPred=-5.21D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 2.2927D-01 1.2055D-01 Trust test= 8.43D-01 RLast= 4.02D-02 DXMaxT set to 1.36D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00825 0.01084 0.01141 0.01180 Eigenvalues --- 0.01295 0.01448 0.01555 0.01641 0.01689 Eigenvalues --- 0.01707 0.01785 0.01821 0.01960 0.02029 Eigenvalues --- 0.02066 0.02067 0.02097 0.02122 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02203 0.02206 0.02247 0.02279 0.02315 Eigenvalues --- 0.02346 0.02445 0.02473 0.02510 0.02620 Eigenvalues --- 0.03277 0.04470 0.05480 0.06747 0.07260 Eigenvalues --- 0.07872 0.08425 0.09393 0.11919 0.12871 Eigenvalues --- 0.15739 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16041 Eigenvalues --- 0.16175 0.17279 0.19283 0.22027 0.22134 Eigenvalues --- 0.22856 0.22998 0.23467 0.23519 0.23614 Eigenvalues --- 0.23744 0.24000 0.24419 0.24869 0.24975 Eigenvalues --- 0.24995 0.24999 0.25203 0.25423 0.25835 Eigenvalues --- 0.26646 0.27508 0.28172 0.31569 0.32140 Eigenvalues --- 0.34266 0.34350 0.34945 0.35087 0.35181 Eigenvalues --- 0.35323 0.35363 0.35392 0.35439 0.35529 Eigenvalues --- 0.35564 0.35781 0.35795 0.35882 0.36926 Eigenvalues --- 0.39602 0.41006 0.41585 0.42338 0.42483 Eigenvalues --- 0.43235 0.43568 0.44280 0.45375 0.45430 Eigenvalues --- 0.46557 0.46622 0.46651 0.47142 0.47968 Eigenvalues --- 0.48722 0.49814 0.51395 0.51771 0.52354 Eigenvalues --- 0.53625 0.53979 0.54135 0.55777 0.56658 Eigenvalues --- 0.59471 0.64054 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.80283876D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94368 -0.02807 0.14982 -0.06543 Iteration 1 RMS(Cart)= 0.00579727 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34909 0.00014 0.00003 0.00058 0.00061 3.34970 R2 3.18079 -0.00001 0.00008 0.00032 0.00041 3.18120 R3 2.54904 -0.00009 0.00001 -0.00038 -0.00037 2.54867 R4 2.59887 -0.00015 -0.00008 -0.00045 -0.00053 2.59834 R5 1.82797 -0.00021 0.00005 -0.00021 -0.00016 1.82781 R6 2.65944 0.00039 -0.00006 0.00095 0.00090 2.66033 R7 2.56851 0.00016 -0.00001 0.00020 0.00019 2.56870 R8 2.49682 -0.00048 -0.00003 -0.00047 -0.00050 2.49633 R9 2.55598 -0.00032 -0.00004 -0.00018 -0.00022 2.55576 R10 2.49632 -0.00009 0.00000 -0.00013 -0.00013 2.49619 R11 2.54512 0.00019 0.00002 0.00025 0.00027 2.54538 R12 2.72490 -0.00009 0.00002 -0.00029 -0.00027 2.72464 R13 2.53798 -0.00013 0.00004 -0.00038 -0.00034 2.53764 R14 2.52659 0.00024 0.00008 0.00030 0.00038 2.52697 R15 2.19724 0.00013 -0.00001 0.00006 0.00005 2.19729 R16 2.04457 -0.00011 -0.00000 -0.00016 -0.00016 2.04441 R17 2.04157 -0.00007 0.00000 -0.00010 -0.00010 2.04147 R18 2.93022 -0.00003 -0.00005 -0.00015 -0.00020 2.93002 R19 2.05587 -0.00014 0.00005 -0.00027 -0.00022 2.05565 R20 2.06496 -0.00008 0.00004 -0.00017 -0.00012 2.06484 R21 2.95506 0.00028 -0.00018 0.00092 0.00074 2.95581 R22 2.79475 0.00020 0.00004 0.00033 0.00038 2.79512 R23 2.64347 -0.00013 0.00003 -0.00025 -0.00022 2.64325 R24 2.63723 0.00059 -0.00024 0.00115 0.00092 2.63815 R25 2.62170 -0.00005 0.00001 -0.00004 -0.00003 2.62167 R26 2.04754 -0.00000 -0.00001 0.00005 0.00004 2.04757 R27 2.63787 0.00028 -0.00006 0.00065 0.00059 2.63846 R28 2.61874 -0.00015 0.00001 -0.00065 -0.00063 2.61810 R29 2.06033 -0.00004 0.00000 -0.00011 -0.00011 2.06022 R30 2.58923 -0.00029 0.00005 -0.00067 -0.00062 2.58861 R31 2.60988 0.00014 0.00018 0.00004 0.00022 2.61010 R32 2.05085 -0.00006 0.00004 -0.00018 -0.00014 2.05071 R33 2.65816 -0.00017 -0.00005 -0.00046 -0.00051 2.65765 R34 2.04426 -0.00003 0.00001 -0.00008 -0.00007 2.04420 R35 2.77986 0.00013 -0.00001 0.00025 0.00024 2.78010 R36 2.64875 0.00009 -0.00001 0.00013 0.00013 2.64887 R37 2.65010 0.00015 -0.00007 0.00033 0.00027 2.65037 R38 2.61963 -0.00007 0.00005 -0.00022 -0.00017 2.61946 R39 2.04959 -0.00008 0.00001 -0.00011 -0.00010 2.04949 R40 2.64853 0.00011 -0.00005 0.00025 0.00020 2.64873 R41 2.04922 -0.00004 0.00001 -0.00006 -0.00005 2.04917 R42 2.65017 0.00007 -0.00002 0.00012 0.00010 2.65027 R43 2.70251 -0.00015 0.00003 -0.00028 -0.00025 2.70226 R44 2.61770 -0.00013 0.00006 -0.00028 -0.00022 2.61748 R45 2.04954 -0.00003 -0.00000 -0.00002 -0.00002 2.04953 R46 2.04879 -0.00005 0.00002 -0.00010 -0.00009 2.04870 A1 1.55407 0.00005 0.00017 -0.00027 -0.00010 1.55397 A2 1.90696 0.00012 -0.00010 0.00036 0.00026 1.90722 A3 1.78873 -0.00042 -0.00010 -0.00067 -0.00077 1.78796 A4 1.78694 -0.00055 -0.00011 -0.00093 -0.00104 1.78590 A5 1.91494 0.00030 0.00004 0.00046 0.00050 1.91544 A6 2.11387 -0.00027 -0.00007 -0.00059 -0.00066 2.11322 A7 2.25391 -0.00003 0.00002 0.00011 0.00013 2.25404 A8 1.95760 0.00008 0.00023 -0.00014 0.00009 1.95769 A9 2.00900 0.00058 0.00014 0.00101 0.00115 2.01015 A10 2.15212 -0.00027 -0.00007 -0.00043 -0.00050 2.15162 A11 2.12203 -0.00031 -0.00006 -0.00056 -0.00062 2.12140 A12 1.92516 0.00009 0.00003 0.00013 0.00016 1.92532 A13 2.21605 -0.00006 -0.00005 -0.00004 -0.00009 2.21596 A14 2.14198 -0.00004 0.00002 -0.00009 -0.00007 2.14190 A15 1.95826 -0.00016 0.00007 -0.00048 -0.00041 1.95785 A16 1.87837 0.00007 -0.00026 0.00067 0.00041 1.87879 A17 1.90745 0.00002 0.00023 -0.00026 -0.00003 1.90742 A18 1.92091 0.00005 -0.00019 0.00034 0.00015 1.92106 A19 1.88468 0.00007 0.00015 -0.00009 0.00006 1.88474 A20 1.91408 -0.00005 0.00000 -0.00019 -0.00018 1.91390 A21 1.83688 -0.00016 0.00025 -0.00128 -0.00102 1.83586 A22 1.95596 -0.00010 -0.00010 -0.00084 -0.00093 1.95503 A23 1.95775 0.00013 0.00079 -0.00072 0.00008 1.95782 A24 1.93257 0.00023 -0.00049 0.00140 0.00091 1.93347 A25 1.93117 -0.00005 -0.00020 0.00063 0.00043 1.93160 A26 1.85137 -0.00003 -0.00026 0.00084 0.00058 1.85195 A27 2.09270 -0.00027 0.00021 -0.00095 -0.00075 2.09196 A28 2.12955 0.00039 -0.00035 0.00117 0.00081 2.13037 A29 2.05968 -0.00011 0.00013 -0.00018 -0.00005 2.05964 A30 2.07286 0.00013 -0.00002 0.00054 0.00052 2.07338 A31 2.13737 -0.00009 -0.00000 -0.00040 -0.00041 2.13696 A32 2.07153 -0.00004 0.00002 -0.00013 -0.00011 2.07142 A33 2.06393 -0.00007 0.00005 -0.00015 -0.00010 2.06383 A34 2.08901 0.00013 -0.00001 0.00034 0.00033 2.08935 A35 2.12922 -0.00006 -0.00006 -0.00019 -0.00024 2.12898 A36 2.07858 -0.00006 -0.00003 -0.00073 -0.00076 2.07782 A37 2.06159 0.00002 -0.00000 0.00040 0.00040 2.06198 A38 2.14185 0.00004 0.00003 0.00031 0.00034 2.14219 A39 2.07103 0.00020 0.00011 0.00150 0.00161 2.07264 A40 2.04531 0.00037 -0.00018 0.00151 0.00133 2.04664 A41 2.08592 -0.00028 0.00035 -0.00067 -0.00032 2.08560 A42 2.15142 -0.00010 -0.00016 -0.00090 -0.00107 2.15036 A43 2.22922 0.00036 0.00067 0.00019 0.00086 2.23008 A44 2.04165 -0.00017 -0.00037 0.00012 -0.00026 2.04140 A45 2.01231 -0.00019 -0.00030 -0.00030 -0.00060 2.01171 A46 1.96711 -0.00011 -0.00026 0.00016 -0.00011 1.96701 A47 2.19025 0.00025 0.00041 0.00004 0.00046 2.19070 A48 2.12452 -0.00014 -0.00014 -0.00026 -0.00040 2.12413 A49 1.95035 0.00001 -0.00008 0.00010 0.00002 1.95037 A50 2.09907 -0.00002 0.00005 -0.00009 -0.00004 2.09903 A51 2.23374 0.00000 0.00003 -0.00001 0.00002 2.23375 A52 1.99559 -0.00004 -0.00005 0.00015 0.00010 1.99569 A53 2.10036 0.00005 0.00000 -0.00008 -0.00008 2.10028 A54 2.18718 -0.00001 0.00005 -0.00007 -0.00002 2.18716 A55 2.12235 -0.00005 0.00006 -0.00019 -0.00012 2.12222 A56 2.08020 0.00003 -0.00002 0.00013 0.00011 2.08031 A57 2.08064 0.00002 -0.00004 0.00005 0.00001 2.08066 A58 2.10485 -0.00003 0.00003 -0.00005 -0.00002 2.10484 A59 2.10913 0.00004 -0.00004 0.00013 0.00009 2.10923 A60 2.06918 -0.00001 0.00001 -0.00008 -0.00007 2.06911 A61 2.08947 -0.00004 0.00001 -0.00010 -0.00009 2.08939 A62 2.09906 -0.00002 0.00004 -0.00013 -0.00009 2.09897 A63 2.09465 0.00006 -0.00005 0.00023 0.00018 2.09482 A64 2.09689 0.00009 -0.00005 0.00023 0.00017 2.09707 A65 2.09252 0.00005 -0.00002 -0.00002 -0.00004 2.09249 A66 2.09377 -0.00014 0.00007 -0.00021 -0.00014 2.09363 A67 2.08861 -0.00007 0.00005 -0.00019 -0.00014 2.08847 A68 2.09411 0.00007 -0.00005 0.00023 0.00018 2.09429 A69 2.10046 0.00000 0.00001 -0.00005 -0.00004 2.10042 A70 2.10590 0.00003 -0.00000 0.00005 0.00005 2.10595 A71 2.07948 0.00003 -0.00003 0.00009 0.00005 2.07953 A72 2.09780 -0.00005 0.00004 -0.00014 -0.00010 2.09770 A73 3.14721 -0.00046 0.00294 -0.00862 -0.00568 3.14153 A74 3.14103 0.00002 0.00018 0.00066 0.00084 3.14187 D1 -0.00642 -0.00000 -0.00106 0.00101 -0.00004 -0.00647 D2 3.08087 -0.00003 -0.00081 -0.00029 -0.00110 3.07977 D3 0.00124 -0.00001 0.00110 -0.00120 -0.00010 0.00114 D4 3.13493 -0.00000 0.00030 -0.00048 -0.00019 3.13474 D5 -2.89357 0.00002 0.00071 0.00332 0.00403 -2.88954 D6 -0.79184 0.00014 0.00022 0.00374 0.00396 -0.78787 D7 1.28860 0.00011 0.00036 0.00375 0.00411 1.29271 D8 0.00347 -0.00010 -0.00080 -0.00183 -0.00263 0.00084 D9 3.13557 0.00002 0.00019 0.00032 0.00050 3.13608 D10 -0.00484 0.00004 0.00024 0.00076 0.00101 -0.00383 D11 3.13793 0.00005 0.00022 0.00095 0.00118 3.13911 D12 -0.00245 -0.00008 -0.00077 -0.00146 -0.00223 -0.00468 D13 -3.11415 -0.00006 -0.00051 -0.00091 -0.00142 -3.11557 D14 -0.00067 0.00011 0.00099 0.00207 0.00305 0.00238 D15 -3.13296 -0.00001 0.00002 -0.00004 -0.00002 -3.13297 D16 0.00485 0.00003 0.00034 0.00044 0.00078 0.00564 D17 -3.13786 0.00002 0.00036 0.00026 0.00063 -3.13724 D18 3.11345 -0.00000 0.00005 -0.00018 -0.00013 3.11332 D19 -0.02927 -0.00001 0.00007 -0.00035 -0.00029 -0.02955 D20 1.78154 -0.00000 -0.00060 0.00049 -0.00012 1.78142 D21 -0.33417 -0.00001 -0.00024 -0.00008 -0.00032 -0.33449 D22 -2.41171 -0.00001 -0.00022 -0.00010 -0.00033 -2.41203 D23 -1.32377 0.00002 -0.00028 0.00115 0.00087 -1.32290 D24 2.84371 0.00001 0.00008 0.00058 0.00066 2.84437 D25 0.76617 0.00001 0.00010 0.00056 0.00066 0.76683 D26 0.01001 0.00001 0.00071 -0.00053 0.00018 0.01019 D27 -3.07961 0.00003 0.00045 0.00071 0.00116 -3.07845 D28 -0.00920 -0.00002 0.00014 -0.00040 -0.00026 -0.00946 D29 -3.14056 -0.00001 -0.00020 0.00005 -0.00015 -3.14071 D30 1.13603 -0.00004 0.00135 0.00334 0.00469 1.14073 D31 -0.98104 0.00006 0.00158 0.00436 0.00594 -0.97509 D32 -3.02870 -0.00001 0.00234 0.00206 0.00440 -3.02431 D33 -3.05607 -0.00002 0.00094 0.00411 0.00505 -3.05102 D34 1.11004 0.00008 0.00117 0.00512 0.00630 1.11634 D35 -0.93762 0.00001 0.00193 0.00282 0.00475 -0.93287 D36 -0.96713 -0.00001 0.00092 0.00402 0.00495 -0.96219 D37 -3.08421 0.00009 0.00116 0.00504 0.00619 -3.07801 D38 1.15131 0.00002 0.00191 0.00273 0.00465 1.15596 D39 -0.03815 0.00003 0.00173 -0.00662 -0.00490 -0.04304 D40 -3.12501 0.00001 0.00197 -0.00738 -0.00540 -3.13041 D41 2.00705 -0.00009 0.00166 -0.00784 -0.00618 2.00087 D42 -1.07982 -0.00011 0.00191 -0.00859 -0.00669 -1.08650 D43 -2.18009 -0.00004 0.00098 -0.00580 -0.00481 -2.18491 D44 1.01623 -0.00006 0.00123 -0.00655 -0.00532 1.01091 D45 0.11245 0.00002 0.00121 0.00114 0.00235 0.11480 D46 -3.02494 -0.00001 0.00128 -0.00029 0.00099 -3.02395 D47 -1.93296 0.00017 0.00053 0.00278 0.00330 -1.92966 D48 1.21283 0.00014 0.00060 0.00135 0.00194 1.21478 D49 2.25327 -0.00005 0.00139 0.00024 0.00163 2.25490 D50 -0.88412 -0.00009 0.00146 -0.00119 0.00027 -0.88386 D51 -3.11017 -0.00001 0.00018 -0.00048 -0.00030 -3.11047 D52 -0.02681 0.00000 0.00017 -0.00038 -0.00020 -0.02701 D53 -0.02114 0.00002 -0.00007 0.00029 0.00021 -0.02093 D54 3.06222 0.00004 -0.00008 0.00039 0.00031 3.06253 D55 0.04888 0.00005 -0.00012 0.00200 0.00188 0.05076 D56 -3.12814 -0.00001 0.00005 -0.00013 -0.00008 -3.12822 D57 -3.03897 0.00003 0.00012 0.00128 0.00140 -3.03757 D58 0.06719 -0.00003 0.00030 -0.00085 -0.00056 0.06664 D59 3.13859 0.00002 0.00029 0.00000 0.00029 3.13888 D60 -0.05153 -0.00001 -0.00018 0.00009 -0.00008 -0.05161 D61 0.05301 0.00000 0.00029 -0.00009 0.00021 0.05322 D62 -3.13711 -0.00002 -0.00017 0.00000 -0.00017 -3.13728 D63 -3.10979 -0.00003 -0.00026 0.00006 -0.00021 -3.11000 D64 0.08222 -0.00000 -0.00008 0.00049 0.00040 0.08263 D65 0.08101 0.00000 0.00020 -0.00002 0.00018 0.08119 D66 -3.01016 0.00003 0.00038 0.00041 0.00079 -3.00937 D67 -0.03543 -0.00001 0.00001 -0.00049 -0.00047 -0.03590 D68 3.05330 -0.00003 -0.00018 -0.00094 -0.00111 3.05219 D69 3.06697 -0.00002 -0.00011 -0.00119 -0.00129 3.06568 D70 -0.03841 0.00002 -0.00027 0.00095 0.00068 -0.03773 D71 0.07639 0.00004 0.00036 0.00047 0.00083 0.07723 D72 -3.12410 0.00001 0.00063 -0.00092 -0.00030 -3.12439 D73 -3.06934 0.00007 0.00029 0.00189 0.00217 -3.06716 D74 0.01336 0.00004 0.00055 0.00049 0.00104 0.01440 D75 0.00422 0.00001 -0.00097 0.00119 0.00023 0.00444 D76 3.13498 0.00001 -0.00060 0.00071 0.00011 3.13509 D77 -3.12871 0.00001 -0.00009 0.00041 0.00032 -3.12839 D78 0.00205 0.00000 0.00028 -0.00007 0.00021 0.00226 D79 -3.06097 -0.00002 0.00042 -0.00137 -0.00095 -3.06192 D80 0.08016 -0.00002 0.00036 -0.00115 -0.00079 0.07937 D81 0.09205 -0.00001 0.00004 -0.00087 -0.00083 0.09122 D82 -3.05001 -0.00001 -0.00002 -0.00064 -0.00066 -3.05067 D83 -3.13904 0.00000 -0.00001 0.00016 0.00015 -3.13889 D84 0.00928 -0.00000 0.00001 0.00002 0.00003 0.00931 D85 0.00302 -0.00000 0.00005 -0.00006 -0.00001 0.00301 D86 -3.13185 -0.00001 0.00007 -0.00020 -0.00013 -3.13198 D87 3.13925 -0.00000 0.00000 -0.00011 -0.00011 3.13914 D88 -0.00098 -0.00000 0.00003 -0.00012 -0.00010 -0.00107 D89 -0.00280 0.00000 -0.00005 0.00010 0.00005 -0.00275 D90 3.14016 0.00000 -0.00003 0.00009 0.00006 3.14022 D91 -0.00107 0.00000 -0.00001 0.00001 0.00000 -0.00107 D92 -3.14050 -0.00000 -0.00000 -0.00007 -0.00008 -3.14057 D93 3.13395 0.00001 -0.00003 0.00015 0.00012 3.13407 D94 -0.00548 0.00000 -0.00002 0.00007 0.00004 -0.00543 D95 -0.00114 -0.00000 -0.00003 -0.00000 -0.00003 -0.00117 D96 3.14127 -0.00000 -0.00001 -0.00012 -0.00013 3.14114 D97 3.13829 0.00000 -0.00003 0.00008 0.00005 3.13834 D98 -0.00248 -0.00000 -0.00001 -0.00004 -0.00005 -0.00254 D99 0.00136 0.00000 0.00003 0.00004 0.00007 0.00143 D100 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14109 D101 -3.14105 0.00000 0.00001 0.00016 0.00017 -3.14088 D102 -0.00032 0.00000 -0.00000 0.00011 0.00011 -0.00021 D103 0.00063 -0.00000 0.00001 -0.00010 -0.00008 0.00054 D104 3.14084 -0.00000 -0.00001 -0.00008 -0.00009 3.14075 D105 -3.14010 -0.00000 0.00002 -0.00004 -0.00002 -3.14012 D106 0.00011 -0.00000 -0.00000 -0.00003 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000595 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.025089 0.000006 NO RMS Displacement 0.005798 0.000004 NO Predicted change in Energy=-8.982614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183423 5.353494 7.721904 2 9 0 -0.338044 7.440847 1.427109 3 9 0 2.937169 10.160977 4.817206 4 8 0 2.696894 5.928430 5.034315 5 1 0 1.749557 5.740612 4.981192 6 7 0 5.190129 6.068316 1.651899 7 7 0 4.921365 8.134705 2.533836 8 7 0 4.744215 7.185987 3.481293 9 7 0 1.868589 7.726654 8.747374 10 7 0 -0.079708 9.144143 15.960009 11 6 0 5.187370 7.413904 1.459344 12 6 0 4.903852 5.964153 2.937292 13 6 0 4.396260 7.541444 4.834590 14 6 0 2.890243 7.319646 5.129163 15 6 0 2.003468 8.105785 4.108298 16 6 0 1.189512 7.407333 3.210449 17 6 0 0.440499 8.125558 2.289680 18 6 0 0.429355 9.521633 2.273514 19 6 0 1.262486 10.211117 3.139509 20 6 0 2.039476 9.498169 4.013830 21 6 0 2.537357 7.842396 6.467065 22 6 0 2.186688 7.121287 7.591682 23 6 0 1.760508 5.502197 9.344534 24 6 0 1.636079 6.849180 9.729272 25 6 0 1.270968 7.319093 11.074710 26 6 0 1.113695 6.428849 12.145951 27 6 0 0.766104 6.893912 13.404653 28 6 0 0.571314 8.266885 13.608661 29 6 0 0.728737 9.166548 12.544363 30 6 0 1.075937 8.691102 11.290595 31 6 0 0.212117 8.750741 14.905457 32 1 0 5.392150 7.877200 0.503398 33 1 0 4.804047 5.052873 3.508826 34 1 0 1.161969 6.324835 3.172067 35 1 0 -0.274814 10.022596 1.608859 36 1 0 2.549166 8.920183 6.593046 37 1 0 1.611677 4.619758 9.952247 38 1 0 1.266714 5.363678 12.010928 39 1 0 0.646793 6.200463 14.229738 40 1 0 0.577838 10.228447 12.705223 41 1 0 1.199101 9.378839 10.461631 42 1 0 4.654243 8.588542 4.977222 43 1 0 4.970502 6.923488 5.529064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.095018 0.000000 3 F 5.667212 5.442324 0.000000 4 O 2.795951 4.950776 4.244918 0.000000 5 H 2.801714 4.458742 4.580059 0.967235 0.000000 6 N 6.811476 5.700445 5.643126 4.204345 4.798866 7 N 6.492111 5.419195 3.640959 4.008530 4.667076 8 N 5.281900 5.487621 3.728357 2.860918 3.647846 9 N 2.604342 7.650960 4.744893 4.207910 4.259420 10 N 9.346505 14.634655 11.588682 11.722676 11.638928 11 C 7.244905 5.525574 4.887233 4.603208 5.198257 12 C 5.537703 5.651438 5.001525 3.044576 3.765246 13 C 4.245039 5.833925 2.998533 2.351500 3.204610 14 C 3.329813 4.913423 2.858790 1.407786 1.953562 15 C 4.545948 3.621270 2.366043 2.465608 2.533863 16 C 5.055625 2.348372 3.635730 2.790312 2.495424 17 C 6.342805 1.348699 4.094469 4.177524 3.826988 18 C 7.080614 2.373810 3.628810 5.067037 4.834313 19 C 6.741141 3.628830 2.371022 4.897880 4.859470 20 C 5.563171 4.071401 1.374984 3.770494 3.890897 21 C 2.809719 5.816385 2.873622 2.396142 2.691829 22 C 1.772586 6.669209 4.183378 2.867638 2.985298 23 C 1.683418 8.417119 6.601929 4.431307 4.369864 24 C 2.562458 8.554129 6.065412 4.900585 4.877095 25 C 3.992176 9.781613 7.071696 6.360314 6.312813 26 C 4.676847 10.863942 8.424033 7.302897 7.225770 27 C 6.056015 12.040757 9.440947 8.644228 8.558736 28 C 6.763184 12.243344 9.299169 9.138155 9.066616 29 C 6.317563 11.300858 8.097841 8.411889 8.365445 30 C 5.010161 10.042451 6.894163 7.028578 6.997694 31 C 8.187232 13.553021 10.544548 10.563097 10.484066 32 H 8.292879 5.820547 5.463653 5.620615 6.155009 33 H 4.970722 6.039625 5.593731 2.744779 3.459879 34 H 4.763181 2.557420 4.535836 2.445628 1.989852 35 H 8.075442 2.588910 4.541969 6.109582 5.814301 36 H 3.758904 6.100108 2.200846 3.376693 3.653370 37 H 2.416546 9.189011 7.670117 5.203497 5.097716 38 H 4.385908 10.904453 8.806482 7.144053 7.056373 39 H 6.740215 12.900223 10.465527 9.425112 9.325403 40 H 7.153778 11.653557 8.233578 9.045628 9.009674 41 H 4.967735 9.367028 5.957529 6.603368 6.601129 42 H 4.909559 6.232451 2.333774 3.303131 4.067914 43 H 3.878303 6.728622 3.888768 2.530654 3.474744 6 7 8 9 10 6 N 0.000000 7 N 2.262744 0.000000 8 N 2.189682 1.352451 0.000000 9 N 8.008025 6.934984 6.024380 0.000000 10 N 15.554867 14.362862 13.521204 7.604422 0.000000 11 C 1.359299 1.320927 2.082453 8.014206 15.524340 12 C 1.320999 2.207800 1.346960 6.787952 14.301726 13 C 3.595810 2.433343 1.441817 4.661899 12.098673 14 C 4.352776 3.394922 2.484060 3.781651 11.377901 15 C 4.509987 3.315703 2.958185 4.656497 12.078115 16 C 4.497441 3.861813 3.571871 5.587545 12.929761 17 C 5.215170 4.487522 4.563410 6.625736 13.718091 18 C 5.914117 4.708449 5.052919 6.870532 13.701160 19 C 5.899336 4.250379 4.625005 6.163446 12.934649 20 C 5.221994 3.514925 3.597971 5.057065 12.137852 21 C 5.776710 4.608604 3.770403 2.379171 9.932751 22 C 6.738726 5.838431 4.841532 1.342862 8.902661 23 C 8.441529 7.956552 6.790821 2.305752 7.772688 24 C 8.859174 8.013736 6.986501 1.337215 6.858051 25 C 10.281713 9.324009 8.351117 2.437160 5.387140 26 C 11.263765 10.478599 9.424979 3.715439 4.831570 27 C 12.584944 11.703863 10.695034 4.857899 3.508387 28 C 13.005049 11.899250 11.006591 5.060325 2.592730 29 C 12.171640 10.901994 10.108706 4.217782 3.510088 30 C 10.803242 9.580069 8.758244 2.833095 4.831582 31 C 14.409469 13.251925 12.389508 6.458687 1.162758 32 H 2.152192 2.100149 3.124972 8.966676 16.445461 33 H 2.151362 3.234511 2.134131 6.573311 13.986476 34 H 4.313094 4.220904 3.697254 5.792103 13.153772 35 H 6.745649 5.605354 6.061601 7.798969 14.379334 36 H 6.286713 4.766706 4.184338 2.555156 9.731451 37 H 9.154202 8.851085 7.633582 3.342234 7.708699 38 H 11.099512 10.528548 9.389808 4.073904 5.630275 39 H 13.373907 12.601880 11.545094 5.820512 3.490972 40 H 12.678954 11.256424 10.568640 4.856910 3.493096 41 H 10.222487 8.846075 8.130286 2.473177 5.650008 42 H 4.206719 2.499491 2.052574 4.766211 11.972493 43 H 3.976426 3.231231 2.076892 4.541416 11.800022 11 12 13 14 15 11 C 0.000000 12 C 2.089615 0.000000 13 C 3.469064 2.518975 0.000000 14 C 4.330502 3.270517 1.550502 0.000000 15 C 4.199153 3.790788 2.563481 1.564145 0.000000 16 C 4.364547 3.994208 3.597089 2.565470 1.398747 17 C 4.871211 5.001259 4.739810 3.835805 2.398048 18 C 5.267267 5.754771 5.120215 4.365713 2.801587 19 C 5.104123 5.597959 4.452078 3.868969 2.433111 20 C 4.558376 4.674704 3.171254 2.591088 1.396049 21 C 5.681853 4.646224 2.492202 1.479115 2.432734 22 C 6.833395 5.512286 3.558132 2.568723 3.624469 23 C 8.807623 7.151696 5.607612 4.727449 5.852851 24 C 9.017887 7.588980 5.661779 4.791166 5.771428 25 C 10.382797 9.013950 6.982549 6.162109 7.048854 26 C 11.479056 9.968983 8.091298 7.292801 8.258794 27 C 12.747878 11.293851 9.329701 8.554353 9.456317 28 C 13.024648 11.745279 9.599000 8.841753 9.609054 29 C 12.075961 10.953664 8.690932 7.941559 8.597521 30 C 10.732596 9.584720 7.350256 6.567789 7.265556 31 C 14.399245 13.153495 10.972321 10.237008 10.963739 32 H 1.081855 3.134011 4.456877 5.288488 4.952849 33 H 3.149886 1.080298 2.849022 3.380296 4.186035 34 H 4.508142 3.766550 3.834679 2.794066 2.180925 35 H 6.055004 6.712248 6.195191 5.451244 3.887406 36 H 5.965224 5.258060 2.899111 2.195679 2.671142 37 H 9.629239 7.864821 6.517712 5.673295 6.815984 38 H 11.441630 9.793887 8.126288 7.336236 8.397233 39 H 13.607801 12.070532 10.204193 9.439603 10.388184 40 H 12.475545 11.502655 9.151350 8.438307 8.969127 41 H 10.040340 9.055437 6.727662 5.961162 6.529358 42 H 3.746927 3.333323 1.087802 2.178275 2.831023 43 H 4.104895 2.764426 1.092665 2.155073 3.495668 16 17 18 19 20 16 C 0.000000 17 C 1.387330 0.000000 18 C 2.434328 1.396213 0.000000 19 C 2.805631 2.397379 1.385440 0.000000 20 C 2.395716 2.722771 2.371021 1.369834 0.000000 21 C 3.551270 4.682685 4.984915 4.278875 3.001305 22 C 4.502376 5.671769 6.093668 5.497549 4.297937 23 C 6.448456 7.641689 8.241794 7.805402 6.667985 24 C 6.557897 7.642386 8.011648 7.407237 6.312380 25 C 7.865178 8.860971 9.111561 8.445786 7.429334 26 C 8.989237 10.023875 10.368155 9.769528 8.741234 27 C 10.215903 11.187743 11.442053 10.799233 9.828081 28 C 10.451977 11.320619 11.405267 10.670563 9.784291 29 C 9.509422 10.311414 10.281345 9.477727 8.637014 30 C 8.182281 9.041022 9.078303 8.293699 7.384515 31 C 11.812420 12.633323 12.657309 11.902669 11.069121 32 H 5.021061 5.269851 5.519674 5.426820 5.117724 33 H 4.324046 5.474328 6.374461 6.267897 5.259139 34 H 1.083528 2.131133 3.400535 3.887718 3.398328 35 H 3.398373 2.138677 1.090222 2.177549 3.378587 36 H 3.947067 4.857660 4.849092 3.904994 2.691878 37 H 7.307575 8.507481 9.186360 8.820354 7.697188 38 H 9.034983 10.139688 10.621064 10.109390 9.035749 39 H 11.098460 12.096013 12.410832 11.809217 10.824934 40 H 9.923889 10.626595 10.456681 9.590199 8.843642 41 H 7.514424 8.302227 8.225458 7.369544 6.503430 42 H 4.064616 5.019250 5.101998 4.184968 2.931306 43 H 4.461610 5.697325 6.162060 5.501624 4.185192 21 22 23 24 25 21 C 0.000000 22 C 1.381206 0.000000 23 C 3.789439 2.423958 0.000000 24 C 3.527148 2.224073 1.406368 0.000000 25 C 4.807076 3.606820 2.556223 1.471166 0.000000 26 C 6.022845 4.729920 3.020760 2.507967 1.401722 27 C 7.222678 5.988354 4.405710 3.777206 2.421631 28 C 7.419428 6.334498 5.219240 4.265357 2.794411 29 C 6.477502 5.553176 4.973020 3.757420 2.422185 30 C 5.111016 4.168937 3.798014 2.478743 1.402517 31 C 8.799903 7.748894 6.623778 5.695305 4.224382 32 H 6.611837 7.816020 9.848611 10.014072 11.359941 33 H 4.655159 5.272441 6.597008 7.208099 8.652226 34 H 3.879652 4.606233 6.255744 6.595199 7.965689 35 H 6.021938 7.090187 9.187884 8.925423 9.964974 36 H 1.085188 2.089184 4.458171 3.867647 4.927737 37 H 4.836194 3.487199 1.081742 2.240678 2.943199 38 H 6.204272 4.844097 2.715268 2.747563 2.167987 39 H 8.156547 6.876262 5.058968 4.653355 3.405162 40 H 6.960428 6.196058 5.918647 4.625538 3.406368 41 H 4.484210 3.782654 4.073259 2.669545 2.150252 42 H 2.693989 3.882920 6.080513 5.892086 7.087836 43 H 2.764857 3.470322 5.184779 5.363361 6.678117 26 27 28 29 30 26 C 0.000000 27 C 1.386159 0.000000 28 C 2.410825 1.401647 0.000000 29 C 2.793192 2.430301 1.402464 0.000000 30 C 2.418853 2.791976 2.409987 1.385111 0.000000 31 C 3.717379 2.450944 1.429972 2.452459 3.717119 32 H 12.488071 13.740798 13.969260 12.976698 11.647135 33 H 9.492731 10.845359 11.412825 10.731795 9.364372 34 H 8.974616 10.256041 10.632165 9.803212 8.456779 35 H 11.219326 12.247976 12.157043 11.014771 9.865769 36 H 6.253165 7.326873 7.318303 6.228390 4.928473 37 H 2.886716 4.219701 5.268136 5.307725 4.319032 38 H 1.084543 2.129483 3.385992 3.877601 3.409843 39 H 2.147633 1.084377 2.159058 3.412457 3.876340 40 H 3.877741 3.412297 2.159623 1.084563 2.147721 41 H 3.398039 3.876045 3.396227 2.145713 1.084127 42 H 8.281934 9.434564 9.553822 8.544315 7.257649 43 H 7.674816 8.927638 9.297174 8.499312 7.175467 31 32 33 34 35 31 C 0.000000 32 H 15.330203 0.000000 33 H 12.831339 4.165967 0.000000 34 H 12.019139 5.236990 3.872471 0.000000 35 H 13.366160 6.159484 7.355464 4.263965 0.000000 36 H 8.636359 6.801043 5.436266 4.512565 5.833720 37 H 6.599855 10.685675 7.203923 7.005738 10.117392 38 H 4.578501 12.480395 9.213852 8.891584 11.501516 39 H 2.673847 14.619927 11.555851 11.070364 13.219101 40 H 2.675519 13.326308 11.367547 10.317968 11.130978 41 H 4.595241 10.908849 8.947129 7.903548 8.997690 42 H 10.877898 4.589729 3.831395 4.536401 6.139868 43 H 10.672292 5.132707 2.758310 4.518711 7.244710 36 37 38 39 40 36 H 0.000000 37 H 5.536856 0.000000 38 H 6.606576 2.215984 0.000000 39 H 8.326762 4.661176 2.451046 0.000000 40 H 6.554113 6.332858 4.962114 4.307384 0.000000 41 H 4.122983 4.804013 4.304231 4.960418 2.478206 42 H 2.674364 7.054030 8.446782 10.362029 8.889790 43 H 3.313867 6.012772 7.626638 9.742635 9.039662 41 42 43 41 H 0.000000 42 H 6.530032 0.000000 43 H 6.677007 1.782401 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): 0.3151403 0.0583517 0.0551628 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 2801.5190124986 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.005096 -0.002143 0.001261 Rot= 1.000000 0.000031 0.000008 -0.000177 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3004 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3004 858. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54737815 A.U. after 10 cycles NFock= 10 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 -0.000065131 0.000018228 0.000035737 2 9 -0.000009448 -0.000044302 0.000010071 3 9 0.000005324 -0.000052085 -0.000107053 4 8 -0.000153541 -0.000204604 0.000169773 5 1 0.000145112 0.000008265 -0.000015764 6 7 0.000146382 -0.000127034 -0.000030175 7 7 0.000180915 0.000088587 0.000053831 8 7 -0.000022096 -0.000019470 -0.000126832 9 7 -0.000000964 0.000007835 -0.000123429 10 7 -0.000035096 0.000036766 0.000057304 11 6 -0.000238882 0.000002549 0.000101958 12 6 -0.000037240 0.000019459 -0.000051683 13 6 -0.000069391 0.000018632 0.000019381 14 6 -0.000060848 0.000247268 -0.000052732 15 6 -0.000010262 -0.000120283 0.000027521 16 6 0.000056744 0.000103544 -0.000014948 17 6 -0.000016505 -0.000058126 -0.000087824 18 6 0.000006529 0.000095418 0.000026130 19 6 0.000039796 -0.000028256 0.000077216 20 6 -0.000014035 0.000138258 0.000004033 21 6 0.000048127 -0.000135368 0.000013166 22 6 0.000046632 0.000023221 -0.000005207 23 6 0.000046610 0.000042417 -0.000074355 24 6 -0.000024159 -0.000087549 0.000095490 25 6 -0.000008423 0.000028794 0.000020935 26 6 0.000011881 -0.000064321 -0.000027939 27 6 -0.000017294 -0.000024247 0.000090275 28 6 -0.000018155 0.000002535 0.000001785 29 6 -0.000010359 0.000078619 -0.000000406 30 6 0.000019736 -0.000003009 -0.000001246 31 6 0.000073945 -0.000071580 -0.000092367 32 1 -0.000008521 -0.000012856 0.000022354 33 1 0.000008816 0.000037444 0.000007115 34 1 -0.000015033 0.000024121 0.000011136 35 1 -0.000006269 -0.000022325 0.000006738 36 1 -0.000016537 -0.000011980 -0.000008338 37 1 0.000009896 -0.000001679 -0.000016272 38 1 -0.000013138 0.000036349 0.000017348 39 1 0.000006082 0.000004871 -0.000026104 40 1 0.000010411 -0.000021014 -0.000015791 41 1 -0.000005785 0.000001362 0.000020340 42 1 0.000039909 -0.000005824 0.000001812 43 1 -0.000025732 0.000051372 -0.000012986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247268 RMS 0.000067449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184914 RMS 0.000042579 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= -7.80D-06 DEPred=-8.98D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 2.2927D-01 7.4589D-02 Trust test= 8.68D-01 RLast= 2.49D-02 DXMaxT set to 1.36D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00802 0.01059 0.01143 0.01179 Eigenvalues --- 0.01296 0.01435 0.01557 0.01658 0.01694 Eigenvalues --- 0.01712 0.01785 0.01820 0.01972 0.02029 Eigenvalues --- 0.02066 0.02067 0.02088 0.02129 0.02136 Eigenvalues --- 0.02144 0.02171 0.02172 0.02198 0.02203 Eigenvalues --- 0.02206 0.02225 0.02250 0.02280 0.02313 Eigenvalues --- 0.02356 0.02444 0.02498 0.02511 0.02983 Eigenvalues --- 0.03586 0.04488 0.05486 0.06779 0.07285 Eigenvalues --- 0.07812 0.08453 0.09409 0.11475 0.12887 Eigenvalues --- 0.15826 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16017 0.16038 Eigenvalues --- 0.16111 0.17574 0.20400 0.21958 0.22050 Eigenvalues --- 0.22630 0.22971 0.23471 0.23552 0.23670 Eigenvalues --- 0.23770 0.23990 0.24502 0.24813 0.24969 Eigenvalues --- 0.24998 0.24999 0.25128 0.25604 0.25838 Eigenvalues --- 0.26250 0.27644 0.28125 0.31738 0.33721 Eigenvalues --- 0.34325 0.34362 0.34947 0.35086 0.35295 Eigenvalues --- 0.35355 0.35368 0.35436 0.35500 0.35532 Eigenvalues --- 0.35756 0.35793 0.35848 0.35907 0.37016 Eigenvalues --- 0.39544 0.40959 0.41585 0.41678 0.42352 Eigenvalues --- 0.43278 0.43659 0.44261 0.45378 0.45442 Eigenvalues --- 0.46553 0.46612 0.46701 0.46839 0.48038 Eigenvalues --- 0.48748 0.49577 0.51412 0.51802 0.52133 Eigenvalues --- 0.53384 0.53749 0.54174 0.55604 0.56699 Eigenvalues --- 0.59428 0.63286 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.96436530D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98101 0.09710 -0.02345 -0.05675 0.00208 Iteration 1 RMS(Cart)= 0.00175982 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34970 -0.00003 0.00011 -0.00001 0.00011 3.34981 R2 3.18120 -0.00007 0.00008 -0.00013 -0.00005 3.18115 R3 2.54867 0.00002 -0.00008 -0.00001 -0.00009 2.54858 R4 2.59834 -0.00008 0.00011 -0.00034 -0.00023 2.59811 R5 1.82781 -0.00014 0.00006 -0.00030 -0.00024 1.82757 R6 2.66033 0.00018 0.00010 0.00054 0.00063 2.66096 R7 2.56870 0.00006 -0.00002 0.00015 0.00013 2.56883 R8 2.49633 -0.00004 -0.00001 -0.00017 -0.00018 2.49614 R9 2.55576 -0.00006 0.00006 -0.00018 -0.00012 2.55564 R10 2.49619 -0.00002 -0.00000 -0.00006 -0.00006 2.49613 R11 2.54538 -0.00000 0.00003 0.00004 0.00007 2.54546 R12 2.72464 0.00003 -0.00007 0.00004 -0.00003 2.72461 R13 2.53764 -0.00003 -0.00000 -0.00011 -0.00011 2.53753 R14 2.52697 0.00011 -0.00010 0.00033 0.00023 2.52721 R15 2.19729 0.00007 -0.00002 0.00007 0.00005 2.19735 R16 2.04441 -0.00003 0.00002 -0.00012 -0.00009 2.04432 R17 2.04147 -0.00003 0.00002 -0.00011 -0.00008 2.04138 R18 2.93002 -0.00000 -0.00000 -0.00008 -0.00008 2.92995 R19 2.05565 0.00000 0.00002 -0.00005 -0.00003 2.05561 R20 2.06484 -0.00005 0.00002 -0.00016 -0.00014 2.06470 R21 2.95581 0.00002 -0.00027 0.00025 -0.00002 2.95579 R22 2.79512 -0.00010 0.00010 -0.00020 -0.00009 2.79503 R23 2.64325 -0.00005 0.00002 -0.00015 -0.00013 2.64312 R24 2.63815 0.00006 -0.00003 0.00023 0.00020 2.63835 R25 2.62167 0.00000 0.00002 -0.00001 0.00001 2.62168 R26 2.04757 -0.00002 0.00002 -0.00007 -0.00005 2.04753 R27 2.63846 0.00007 -0.00001 0.00028 0.00027 2.63873 R28 2.61810 0.00002 -0.00004 -0.00007 -0.00011 2.61799 R29 2.06022 -0.00001 0.00000 -0.00005 -0.00005 2.06017 R30 2.58861 -0.00006 -0.00005 -0.00022 -0.00027 2.58835 R31 2.61010 -0.00005 -0.00010 0.00007 -0.00004 2.61006 R32 2.05071 -0.00001 0.00000 -0.00002 -0.00001 2.05070 R33 2.65765 -0.00002 0.00002 -0.00018 -0.00016 2.65749 R34 2.04420 -0.00001 0.00000 -0.00004 -0.00003 2.04416 R35 2.78010 0.00004 -0.00001 0.00016 0.00015 2.78025 R36 2.64887 0.00003 -0.00002 0.00010 0.00008 2.64895 R37 2.65037 0.00001 0.00002 0.00006 0.00008 2.65046 R38 2.61946 0.00002 -0.00003 0.00002 -0.00000 2.61946 R39 2.04949 -0.00004 0.00003 -0.00014 -0.00011 2.04938 R40 2.64873 0.00001 0.00001 0.00005 0.00006 2.64879 R41 2.04917 -0.00002 0.00002 -0.00008 -0.00006 2.04911 R42 2.65027 0.00003 -0.00001 0.00008 0.00008 2.65035 R43 2.70226 -0.00005 0.00001 -0.00017 -0.00016 2.70209 R44 2.61748 -0.00001 -0.00002 -0.00005 -0.00007 2.61741 R45 2.04953 -0.00002 0.00002 -0.00007 -0.00005 2.04947 R46 2.04870 -0.00002 0.00001 -0.00006 -0.00005 2.04865 A1 1.55397 0.00002 -0.00009 0.00007 -0.00002 1.55395 A2 1.90722 0.00004 -0.00016 0.00038 0.00022 1.90743 A3 1.78796 -0.00011 0.00019 -0.00067 -0.00048 1.78748 A4 1.78590 -0.00009 0.00020 -0.00071 -0.00051 1.78539 A5 1.91544 0.00006 -0.00012 0.00036 0.00023 1.91567 A6 2.11322 -0.00003 0.00003 -0.00025 -0.00022 2.11300 A7 2.25404 -0.00003 0.00009 -0.00010 -0.00000 2.25404 A8 1.95769 -0.00000 -0.00006 0.00012 0.00006 1.95775 A9 2.01015 0.00011 -0.00023 0.00084 0.00060 2.01075 A10 2.15162 -0.00006 0.00011 -0.00041 -0.00030 2.15131 A11 2.12140 -0.00006 0.00012 -0.00043 -0.00032 2.12108 A12 1.92532 0.00004 -0.00004 0.00019 0.00015 1.92547 A13 2.21596 0.00001 0.00001 0.00004 0.00005 2.21601 A14 2.14190 -0.00004 0.00003 -0.00023 -0.00020 2.14170 A15 1.95785 0.00002 0.00001 0.00000 0.00001 1.95786 A16 1.87879 -0.00002 0.00006 0.00001 0.00007 1.87886 A17 1.90742 0.00000 -0.00001 0.00006 0.00004 1.90746 A18 1.92106 0.00003 -0.00004 0.00030 0.00025 1.92131 A19 1.88474 -0.00002 -0.00009 -0.00004 -0.00013 1.88461 A20 1.91390 -0.00002 0.00009 -0.00034 -0.00025 1.91365 A21 1.83586 0.00004 0.00002 -0.00012 -0.00010 1.83576 A22 1.95503 0.00008 0.00006 0.00063 0.00069 1.95572 A23 1.95782 -0.00014 -0.00027 -0.00052 -0.00079 1.95703 A24 1.93347 -0.00009 0.00013 -0.00006 0.00007 1.93354 A25 1.93160 0.00002 0.00009 -0.00019 -0.00010 1.93150 A26 1.85195 0.00008 -0.00002 0.00025 0.00023 1.85218 A27 2.09196 0.00006 0.00020 0.00026 0.00046 2.09242 A28 2.13037 -0.00002 -0.00020 -0.00014 -0.00034 2.13003 A29 2.05964 -0.00005 -0.00001 -0.00013 -0.00014 2.05950 A30 2.07338 0.00007 -0.00006 0.00034 0.00028 2.07366 A31 2.13696 -0.00003 0.00009 -0.00017 -0.00008 2.13688 A32 2.07142 -0.00003 -0.00005 -0.00012 -0.00017 2.07125 A33 2.06383 -0.00003 0.00002 -0.00014 -0.00011 2.06372 A34 2.08935 0.00008 -0.00007 0.00037 0.00030 2.08964 A35 2.12898 -0.00005 0.00006 -0.00028 -0.00022 2.12876 A36 2.07782 -0.00001 -0.00002 -0.00017 -0.00019 2.07763 A37 2.06198 -0.00002 0.00003 -0.00004 -0.00001 2.06198 A38 2.14219 0.00003 -0.00001 0.00021 0.00020 2.14239 A39 2.07264 0.00001 -0.00001 0.00038 0.00037 2.07300 A40 2.04664 -0.00002 -0.00012 0.00011 -0.00000 2.04663 A41 2.08560 -0.00000 0.00007 0.00007 0.00014 2.08574 A42 2.15036 0.00002 0.00005 -0.00023 -0.00017 2.15018 A43 2.23008 -0.00013 -0.00027 0.00012 -0.00015 2.22993 A44 2.04140 0.00006 0.00010 -0.00008 0.00002 2.04142 A45 2.01171 0.00007 0.00017 -0.00005 0.00012 2.01183 A46 1.96701 0.00000 0.00008 -0.00012 -0.00005 1.96696 A47 2.19070 -0.00008 -0.00015 0.00007 -0.00008 2.19062 A48 2.12413 0.00008 0.00007 0.00008 0.00016 2.12428 A49 1.95037 0.00004 0.00001 0.00011 0.00012 1.95049 A50 2.09903 -0.00003 0.00006 -0.00018 -0.00012 2.09891 A51 2.23375 -0.00000 -0.00007 0.00007 -0.00000 2.23375 A52 1.99569 -0.00005 0.00006 -0.00018 -0.00012 1.99557 A53 2.10028 0.00004 -0.00004 0.00015 0.00010 2.10038 A54 2.18716 0.00001 -0.00002 0.00004 0.00002 2.18718 A55 2.12222 -0.00001 0.00004 -0.00009 -0.00005 2.12217 A56 2.08031 0.00001 -0.00002 0.00006 0.00004 2.08035 A57 2.08066 0.00001 -0.00002 0.00003 0.00001 2.08067 A58 2.10484 -0.00000 0.00001 -0.00001 0.00000 2.10484 A59 2.10923 0.00002 -0.00002 0.00011 0.00009 2.10931 A60 2.06911 -0.00001 0.00001 -0.00010 -0.00009 2.06901 A61 2.08939 -0.00002 0.00003 -0.00012 -0.00009 2.08930 A62 2.09897 -0.00000 0.00001 -0.00005 -0.00004 2.09893 A63 2.09482 0.00003 -0.00005 0.00017 0.00013 2.09495 A64 2.09707 0.00003 -0.00005 0.00019 0.00013 2.09720 A65 2.09249 -0.00003 0.00001 -0.00011 -0.00009 2.09240 A66 2.09363 -0.00001 0.00004 -0.00008 -0.00004 2.09359 A67 2.08847 -0.00002 0.00004 -0.00014 -0.00010 2.08837 A68 2.09429 0.00003 -0.00005 0.00019 0.00013 2.09443 A69 2.10042 -0.00000 0.00001 -0.00005 -0.00004 2.10039 A70 2.10595 0.00001 -0.00001 0.00004 0.00004 2.10599 A71 2.07953 0.00001 -0.00005 0.00010 0.00006 2.07959 A72 2.09770 -0.00002 0.00005 -0.00015 -0.00009 2.09761 A73 3.14153 0.00003 0.00044 0.00008 0.00052 3.14205 A74 3.14187 -0.00004 -0.00006 -0.00152 -0.00159 3.14028 D1 -0.00647 -0.00002 0.00024 -0.00157 -0.00133 -0.00780 D2 3.07977 -0.00000 0.00031 -0.00106 -0.00075 3.07902 D3 0.00114 0.00002 -0.00022 0.00135 0.00113 0.00227 D4 3.13474 0.00001 -0.00011 0.00060 0.00050 3.13524 D5 -2.88954 0.00002 0.00025 0.00141 0.00166 -2.88788 D6 -0.78787 -0.00002 0.00045 0.00161 0.00206 -0.78581 D7 1.29271 0.00004 0.00027 0.00200 0.00228 1.29499 D8 0.00084 0.00009 0.00029 0.00217 0.00247 0.00331 D9 3.13608 -0.00000 -0.00010 0.00007 -0.00003 3.13605 D10 -0.00383 -0.00005 -0.00010 -0.00107 -0.00117 -0.00500 D11 3.13911 -0.00002 -0.00019 -0.00032 -0.00051 3.13860 D12 -0.00468 0.00006 0.00027 0.00148 0.00175 -0.00293 D13 -3.11557 0.00005 0.00022 0.00122 0.00144 -3.11413 D14 0.00238 -0.00010 -0.00035 -0.00230 -0.00265 -0.00027 D15 -3.13297 -0.00001 0.00003 -0.00024 -0.00020 -3.13318 D16 0.00564 -0.00001 -0.00011 -0.00025 -0.00036 0.00528 D17 -3.13724 -0.00003 -0.00003 -0.00095 -0.00098 -3.13822 D18 3.11332 0.00000 -0.00006 0.00004 -0.00002 3.11330 D19 -0.02955 -0.00002 0.00002 -0.00067 -0.00065 -0.03020 D20 1.78142 0.00002 0.00004 0.00038 0.00042 1.78184 D21 -0.33449 -0.00001 0.00005 0.00000 0.00005 -0.33444 D22 -2.41203 0.00002 -0.00008 0.00037 0.00028 -2.41175 D23 -1.32290 0.00001 -0.00001 0.00005 0.00004 -1.32286 D24 2.84437 -0.00003 -0.00000 -0.00032 -0.00033 2.84404 D25 0.76683 -0.00000 -0.00014 0.00004 -0.00009 0.76673 D26 0.01019 0.00002 -0.00019 0.00134 0.00116 0.01134 D27 -3.07845 0.00001 -0.00025 0.00085 0.00060 -3.07784 D28 -0.00946 -0.00001 0.00001 -0.00030 -0.00029 -0.00975 D29 -3.14071 -0.00001 0.00006 -0.00061 -0.00055 -3.14126 D30 1.14073 0.00006 -0.00057 0.00021 -0.00036 1.14037 D31 -0.97509 -0.00001 -0.00073 -0.00044 -0.00117 -0.97626 D32 -3.02431 -0.00007 -0.00083 -0.00059 -0.00142 -3.02573 D33 -3.05102 0.00007 -0.00053 0.00043 -0.00010 -3.05112 D34 1.11634 -0.00000 -0.00068 -0.00022 -0.00090 1.11544 D35 -0.93287 -0.00006 -0.00079 -0.00037 -0.00116 -0.93403 D36 -0.96219 0.00006 -0.00050 0.00017 -0.00033 -0.96252 D37 -3.07801 -0.00002 -0.00065 -0.00048 -0.00114 -3.07915 D38 1.15596 -0.00008 -0.00076 -0.00063 -0.00140 1.15457 D39 -0.04304 -0.00002 -0.00059 0.00004 -0.00055 -0.04359 D40 -3.13041 -0.00000 -0.00053 0.00031 -0.00022 -3.13063 D41 2.00087 0.00003 -0.00045 0.00026 -0.00019 2.00067 D42 -1.08650 0.00004 -0.00038 0.00052 0.00014 -1.08637 D43 -2.18491 0.00005 -0.00028 0.00014 -0.00014 -2.18505 D44 1.01091 0.00007 -0.00022 0.00041 0.00019 1.01110 D45 0.11480 -0.00004 -0.00038 -0.00030 -0.00069 0.11412 D46 -3.02395 -0.00004 -0.00026 -0.00035 -0.00061 -3.02457 D47 -1.92966 -0.00002 -0.00029 0.00030 0.00000 -1.92965 D48 1.21478 -0.00001 -0.00017 0.00025 0.00008 1.21485 D49 2.25490 0.00002 -0.00049 0.00033 -0.00016 2.25474 D50 -0.88386 0.00003 -0.00036 0.00028 -0.00009 -0.88394 D51 -3.11047 -0.00001 0.00007 -0.00036 -0.00028 -3.11076 D52 -0.02701 0.00001 -0.00033 0.00050 0.00017 -0.02684 D53 -0.02093 -0.00002 0.00000 -0.00061 -0.00061 -0.02154 D54 3.06253 -0.00000 -0.00040 0.00025 -0.00015 3.06238 D55 0.05076 0.00006 -0.00044 0.00196 0.00152 0.05228 D56 -3.12822 0.00002 -0.00016 0.00069 0.00053 -3.12769 D57 -3.03757 0.00007 -0.00038 0.00221 0.00183 -3.03574 D58 0.06664 0.00003 -0.00011 0.00094 0.00083 0.06747 D59 3.13888 0.00002 -0.00010 0.00076 0.00067 3.13955 D60 -0.05161 -0.00000 0.00015 -0.00031 -0.00016 -0.05177 D61 0.05322 -0.00000 0.00029 -0.00006 0.00022 0.05344 D62 -3.13728 -0.00002 0.00053 -0.00114 -0.00060 -3.13788 D63 -3.11000 -0.00000 0.00005 -0.00016 -0.00011 -3.11010 D64 0.08263 -0.00001 0.00001 -0.00017 -0.00016 0.08247 D65 0.08119 0.00002 -0.00020 0.00095 0.00074 0.08194 D66 -3.00937 0.00001 -0.00025 0.00094 0.00069 -3.00868 D67 -0.03590 -0.00002 0.00010 -0.00064 -0.00054 -0.03644 D68 3.05219 -0.00001 0.00015 -0.00064 -0.00049 3.05170 D69 3.06568 -0.00006 0.00033 -0.00160 -0.00127 3.06441 D70 -0.03773 -0.00001 0.00006 -0.00031 -0.00025 -0.03798 D71 0.07723 -0.00003 -0.00027 -0.00067 -0.00094 0.07629 D72 -3.12439 -0.00001 -0.00020 -0.00012 -0.00031 -3.12471 D73 -3.06716 -0.00004 -0.00039 -0.00062 -0.00101 -3.06817 D74 0.01440 -0.00002 -0.00032 -0.00007 -0.00038 0.01402 D75 0.00444 -0.00001 0.00017 -0.00092 -0.00075 0.00369 D76 3.13509 -0.00001 0.00012 -0.00059 -0.00047 3.13462 D77 -3.12839 -0.00000 0.00005 -0.00010 -0.00006 -3.12845 D78 0.00226 0.00000 -0.00001 0.00023 0.00023 0.00248 D79 -3.06192 -0.00001 -0.00024 -0.00095 -0.00119 -3.06311 D80 0.07937 -0.00001 -0.00022 -0.00100 -0.00121 0.07816 D81 0.09122 -0.00001 -0.00019 -0.00130 -0.00148 0.08974 D82 -3.05067 -0.00002 -0.00016 -0.00135 -0.00151 -3.05218 D83 -3.13889 -0.00000 0.00002 -0.00004 -0.00002 -3.13890 D84 0.00931 -0.00000 0.00003 -0.00016 -0.00013 0.00917 D85 0.00301 -0.00000 -0.00000 0.00001 0.00001 0.00302 D86 -3.13198 -0.00000 0.00000 -0.00011 -0.00011 -3.13209 D87 3.13914 0.00000 -0.00002 0.00005 0.00003 3.13917 D88 -0.00107 0.00000 -0.00004 0.00009 0.00005 -0.00102 D89 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00274 D90 3.14022 0.00000 -0.00002 0.00005 0.00003 3.14025 D91 -0.00107 -0.00000 0.00000 -0.00003 -0.00003 -0.00109 D92 -3.14057 -0.00000 0.00001 -0.00005 -0.00004 -3.14062 D93 3.13407 0.00000 -0.00000 0.00009 0.00009 3.13416 D94 -0.00543 0.00000 0.00000 0.00008 0.00008 -0.00536 D95 -0.00117 0.00000 -0.00000 0.00003 0.00003 -0.00114 D96 3.14114 0.00000 -0.00001 0.00006 0.00005 3.14119 D97 3.13834 0.00000 -0.00000 0.00005 0.00004 3.13838 D98 -0.00254 0.00000 -0.00001 0.00008 0.00007 -0.00247 D99 0.00143 -0.00000 -0.00000 -0.00002 -0.00002 0.00142 D100 -3.14109 0.00000 0.00000 0.00002 0.00003 -3.14106 D101 -3.14088 -0.00000 0.00001 -0.00005 -0.00004 -3.14092 D102 -0.00021 -0.00000 0.00001 -0.00001 0.00000 -0.00021 D103 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D104 3.14075 -0.00000 0.00002 -0.00004 -0.00003 3.14072 D105 -3.14012 -0.00000 -0.00000 -0.00004 -0.00004 -3.14016 D106 0.00009 -0.00000 0.00001 -0.00008 -0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.008284 0.000006 NO RMS Displacement 0.001760 0.000004 NO Predicted change in Energy=-1.482102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181659 5.354512 7.720663 2 9 0 -0.338046 7.440372 1.426027 3 9 0 2.937284 10.161675 4.814887 4 8 0 2.697234 5.929149 5.035421 5 1 0 1.750285 5.740552 4.980502 6 7 0 5.192219 6.065743 1.654820 7 7 0 4.922083 8.133686 2.533884 8 7 0 4.744602 7.186048 3.482267 9 7 0 1.867235 7.727385 8.746831 10 7 0 -0.078834 9.142647 15.960605 11 6 0 5.187133 7.411124 1.460379 12 6 0 4.905297 5.963485 2.940123 13 6 0 4.395652 7.543253 4.834829 14 6 0 2.889651 7.320928 5.128873 15 6 0 2.002866 8.106316 4.107455 16 6 0 1.189545 7.407779 3.209202 17 6 0 0.440333 8.125595 2.288268 18 6 0 0.428333 9.521811 2.272559 19 6 0 1.261422 10.211257 3.138528 20 6 0 2.038708 9.498797 4.012764 21 6 0 2.536248 7.843680 6.466584 22 6 0 2.185547 7.122406 7.591062 23 6 0 1.760382 5.502854 9.343725 24 6 0 1.635442 6.849609 9.728797 25 6 0 1.270880 7.319088 11.074622 26 6 0 1.113062 6.428290 12.145378 27 6 0 0.766042 6.892858 13.404419 28 6 0 0.572433 8.265915 13.609192 29 6 0 0.730392 9.166178 12.545427 30 6 0 1.076989 8.691169 11.291368 31 6 0 0.213914 8.749235 14.906281 32 1 0 5.391741 7.873145 0.503836 33 1 0 4.806245 5.053150 3.513209 34 1 0 1.162266 6.325297 3.170848 35 1 0 -0.276337 10.022543 1.608307 36 1 0 2.547592 8.921477 6.592463 37 1 0 1.612236 4.620221 9.951292 38 1 0 1.265073 5.363109 12.009756 39 1 0 0.646285 6.198981 14.229038 40 1 0 0.580438 10.228094 12.706876 41 1 0 1.200531 9.379329 10.462848 42 1 0 4.653200 8.590603 4.976262 43 1 0 4.969735 6.926652 5.530522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.093812 0.000000 3 F 5.667744 5.442210 0.000000 4 O 2.794020 4.952217 4.245061 0.000000 5 H 2.800642 4.459238 4.580691 0.967108 0.000000 6 N 6.809094 5.703138 5.643352 4.203816 4.797168 7 N 6.491257 5.420055 3.640761 4.008445 4.666191 8 N 5.280834 5.488726 3.727819 2.860734 3.646931 9 N 2.604307 7.651132 4.746678 4.206794 4.259862 10 N 9.346467 14.636218 11.591480 11.721466 11.639699 11 C 7.242491 5.525363 4.886725 4.601823 5.195575 12 C 5.535577 5.653878 5.001262 3.044174 3.763901 13 C 4.245044 5.834245 2.997227 2.351637 3.204516 14 C 3.329478 4.913590 2.858444 1.408122 1.953908 15 C 4.545291 3.621244 2.366030 2.466440 2.534334 16 C 5.055045 2.348257 3.635486 2.791872 2.496313 17 C 6.342085 1.348652 4.094410 4.179094 3.827862 18 C 7.079716 2.374098 3.628731 5.068387 4.835125 19 C 6.740235 3.628879 2.370896 4.898592 4.859944 20 C 5.562738 4.071520 1.374863 3.771190 3.891543 21 C 2.809698 5.816481 2.874376 2.395741 2.692458 22 C 1.772643 6.669129 4.184425 2.866529 2.985632 23 C 1.683393 8.417086 6.603037 4.429549 4.369705 24 C 2.562474 8.554510 6.067214 4.899227 4.877449 25 C 3.992258 9.782574 7.074001 6.359117 6.313471 26 C 4.676858 10.864369 8.426271 7.301385 7.225959 27 C 6.056035 12.041622 9.443490 8.642821 8.559143 28 C 6.763184 12.244999 9.301947 9.137002 9.067474 29 C 6.317700 11.303142 8.100780 8.411125 8.366791 30 C 5.010341 10.044490 6.896948 7.027861 6.999036 31 C 8.187141 13.554890 10.547415 10.561896 10.484928 32 H 8.290401 5.819638 5.463231 5.619142 6.152130 33 H 4.968092 6.043086 5.593248 2.744527 3.458954 34 H 4.762604 2.557094 4.535565 2.447385 1.990612 35 H 8.074229 2.589332 4.541902 6.110902 5.815010 36 H 3.758987 6.100216 2.202209 3.376507 3.654094 37 H 2.416429 9.188961 7.671123 5.201567 5.097348 38 H 4.385946 10.904143 8.808443 7.142327 7.056083 39 H 6.740137 12.900661 10.467944 9.423470 9.325470 40 H 7.153883 11.656439 8.236664 9.045053 9.011295 41 H 4.968033 9.369681 5.960524 6.603093 6.602958 42 H 4.910452 6.232154 2.332098 3.303429 4.068136 43 H 3.878364 6.729288 3.886948 2.530691 3.474797 6 7 8 9 10 6 N 0.000000 7 N 2.263210 0.000000 8 N 2.189750 1.352386 0.000000 9 N 8.007071 6.935264 6.023946 0.000000 10 N 15.553353 14.363287 13.520456 7.604517 0.000000 11 C 1.359369 1.320894 2.081952 8.013372 15.523696 12 C 1.320903 2.207960 1.346998 6.786680 14.299705 13 C 3.595832 2.433123 1.441799 4.661605 12.098016 14 C 4.352740 3.394897 2.484018 3.781556 11.377916 15 C 4.511244 3.316429 2.958863 4.656801 12.079098 16 C 4.498729 3.861973 3.572416 5.588090 12.931235 17 C 5.217727 4.488483 4.564550 6.626285 13.719939 18 C 5.917822 4.710517 5.054638 6.870706 13.702685 19 C 5.902359 4.252333 4.626293 6.163577 12.936145 20 C 5.224021 3.516314 3.598903 5.057538 12.139264 21 C 5.776531 4.608953 3.770339 2.379207 9.932894 22 C 6.737624 5.838353 4.840972 1.342805 8.902699 23 C 8.438815 7.955600 6.789360 2.305698 7.772638 24 C 8.857438 8.013591 6.985643 1.337339 6.858002 25 C 10.280099 9.324112 8.350348 2.437408 5.387014 26 C 11.261561 10.478446 9.424000 3.715716 4.831595 27 C 12.582854 11.703882 10.694110 4.858208 3.508483 28 C 13.003468 11.899554 11.005804 5.060541 2.592672 29 C 12.170699 10.902629 10.108198 4.218041 3.509820 30 C 10.802363 9.580661 8.757788 2.833379 4.831307 31 C 14.407840 13.252244 12.388656 6.458829 1.162787 32 H 2.152041 2.099895 3.124411 8.966067 16.445380 33 H 2.151262 3.234533 2.134013 6.571158 13.983049 34 H 4.313494 4.220453 3.697432 5.792617 13.155062 35 H 6.750078 5.607856 6.063602 7.798793 14.380601 36 H 6.287255 4.767692 4.184721 2.555395 9.731861 37 H 9.150806 8.849716 7.631741 3.342188 7.708690 38 H 11.096885 10.528151 9.388732 4.074197 5.630293 39 H 13.371395 12.601673 11.543985 5.820767 3.491316 40 H 12.678392 11.257273 10.568241 4.857093 3.492790 41 H 10.222269 8.847036 8.130156 2.473485 5.649612 42 H 4.206832 2.499256 2.052596 4.766963 11.972998 43 H 3.976396 3.230951 2.076853 4.539969 11.797682 11 12 13 14 15 11 C 0.000000 12 C 2.089194 0.000000 13 C 3.468546 2.518991 0.000000 14 C 4.329481 3.270490 1.550461 0.000000 15 C 4.198792 3.791898 2.563501 1.564134 0.000000 16 C 4.363382 3.995648 3.597240 2.565743 1.398679 17 C 4.871138 5.003553 4.740110 3.836103 2.398192 18 C 5.268853 5.757650 5.120502 4.365833 2.801718 19 C 5.105696 5.600067 4.451862 3.868669 2.432968 20 C 4.559126 4.676144 3.170982 2.590929 1.396157 21 C 5.681231 4.645800 2.492041 1.479066 2.432893 22 C 6.832141 5.511022 3.557878 2.568569 3.624496 23 C 8.805184 7.149041 5.606962 4.727116 5.852806 24 C 9.016459 7.587045 5.661345 4.791084 5.771811 25 C 10.381675 9.012032 6.982083 6.162172 7.049607 26 C 11.477509 9.966634 8.090900 7.292764 8.259281 27 C 12.746557 11.291530 9.329253 8.554392 9.457048 28 C 13.023816 11.743250 9.598369 8.841850 9.610131 29 C 12.075639 10.952120 8.690302 7.941828 8.598946 30 C 10.732202 9.583293 7.349704 6.568079 7.266906 31 C 14.398463 13.151365 10.971576 10.237057 10.964869 32 H 1.081806 3.133517 4.456290 5.287378 4.952263 33 H 3.149481 1.080254 2.848839 3.380314 4.187348 34 H 4.506027 3.767549 3.834975 2.794458 2.180795 35 H 6.057302 6.715581 6.195548 5.451293 3.887472 36 H 5.965453 5.258144 2.898983 2.195645 2.671419 37 H 9.626247 7.861622 6.516880 5.672859 6.815855 38 H 11.439680 9.791318 8.126078 7.336134 8.397374 39 H 13.606147 12.067901 10.203724 9.439516 10.388680 40 H 12.475602 11.501337 9.150594 8.438615 8.970802 41 H 10.040482 9.054539 6.727153 5.961664 6.531105 42 H 3.746690 3.333341 1.087785 2.178410 2.830835 43 H 4.104636 2.764418 1.092592 2.154884 3.495574 16 17 18 19 20 16 C 0.000000 17 C 1.387335 0.000000 18 C 2.434312 1.396356 0.000000 19 C 2.805289 2.397314 1.385379 0.000000 20 C 2.395651 2.722934 2.371107 1.369693 0.000000 21 C 3.551642 4.683019 4.984905 4.278617 3.001365 22 C 4.502683 5.672018 6.093556 5.497277 4.298024 23 C 6.448796 7.642040 8.241830 7.805286 6.668146 24 C 6.558620 7.643160 8.012070 7.407578 6.312991 25 C 7.866341 8.862296 9.112530 8.446675 7.430379 26 C 8.990022 10.024770 10.368765 9.770168 8.742096 27 C 10.216993 11.189036 11.443065 10.800263 9.829230 28 C 10.453565 11.322564 11.406896 10.672106 9.785775 29 C 9.511461 10.313887 10.283459 9.479658 8.638788 30 C 8.184203 9.043286 9.080179 8.295389 7.386153 31 C 11.814103 12.635444 12.659138 11.904402 11.070701 32 H 5.019365 5.269191 5.521042 5.428435 5.118413 33 H 4.326340 5.477371 6.377638 6.269946 5.260475 34 H 1.083504 2.131011 3.400483 3.887359 3.398245 35 H 3.398333 2.138779 1.090195 2.177589 3.378633 36 H 3.947408 4.857990 4.849044 3.904795 2.692045 37 H 7.307868 8.507816 9.186411 8.820232 7.697304 38 H 9.035272 10.139963 10.621108 10.109561 9.036277 39 H 11.099239 12.096952 12.411530 11.810002 10.825889 40 H 9.926279 10.629559 10.459300 9.592565 8.845678 41 H 7.516816 8.305029 8.227845 7.371667 6.505413 42 H 4.064293 5.018944 5.101633 4.184249 2.930651 43 H 4.462044 5.697820 6.162264 5.501076 4.184547 21 22 23 24 25 21 C 0.000000 22 C 1.381187 0.000000 23 C 3.789376 2.423952 0.000000 24 C 3.527274 2.224173 1.406286 0.000000 25 C 4.807324 3.607006 2.556232 1.471245 0.000000 26 C 6.023079 4.730097 3.020714 2.508038 1.401765 27 C 7.222966 5.988556 4.405684 3.777290 2.421670 28 C 7.419683 6.334638 5.219189 4.265370 2.794343 29 C 6.477843 5.553397 4.973100 3.757528 2.422217 30 C 5.111381 4.169195 3.798117 2.478879 1.402561 31 C 8.800099 7.748957 6.623638 5.695232 4.224228 32 H 6.611284 7.814862 9.846253 10.012858 11.359138 33 H 4.654285 5.270556 6.593514 7.205192 8.649177 34 H 3.880101 4.606601 6.256082 6.595869 7.966747 35 H 6.021706 7.089784 9.187629 8.925512 9.965625 36 H 1.085183 2.089242 4.458266 3.867977 4.928225 37 H 4.836080 3.487163 1.081723 2.240583 2.943175 38 H 6.204504 4.844301 2.715249 2.747659 2.168032 39 H 8.156757 6.876392 5.058862 4.653377 3.405157 40 H 6.960738 6.196227 5.918695 4.625597 3.406359 41 H 4.484695 3.783003 4.073442 2.669731 2.150304 42 H 2.694521 3.883567 6.080899 5.892751 7.088501 43 H 2.763876 3.469271 5.183403 5.361805 6.676270 26 27 28 29 30 26 C 0.000000 27 C 1.386157 0.000000 28 C 2.410788 1.401679 0.000000 29 C 2.793297 2.430457 1.402505 0.000000 30 C 2.418937 2.792058 2.409922 1.385073 0.000000 31 C 3.717236 2.450831 1.429886 2.452391 3.716970 32 H 12.486801 13.739836 13.968907 12.976904 11.647194 33 H 9.489202 10.841762 11.409465 10.728958 9.361747 34 H 8.975255 10.256953 10.633575 9.805093 8.458573 35 H 11.219579 12.248663 12.158429 11.016690 9.867408 36 H 6.253697 7.327480 7.318846 6.228955 4.929040 37 H 2.886573 4.219598 5.268065 5.307817 4.319133 38 H 1.084486 2.129377 3.385887 3.877649 3.409903 39 H 2.147581 1.084345 2.159139 3.412606 3.876391 40 H 3.877819 3.412450 2.159718 1.084535 2.147642 41 H 3.398115 3.876100 3.396126 2.145600 1.084100 42 H 8.282777 9.435368 9.554348 8.544705 7.258097 43 H 7.673239 8.925829 9.294880 8.496846 7.173168 31 32 33 34 35 31 C 0.000000 32 H 15.329966 0.000000 33 H 12.827807 4.165515 0.000000 34 H 12.020617 5.234238 3.874810 0.000000 35 H 13.367789 6.161727 7.359088 4.263889 0.000000 36 H 8.636857 6.801438 5.435740 4.512950 5.833415 37 H 6.599696 10.682725 7.199863 7.006010 10.117173 38 H 4.578280 12.478617 9.210173 8.891719 11.501149 39 H 2.673836 14.618596 11.551934 11.070941 13.219444 40 H 2.675583 13.326989 11.364903 10.320183 11.133488 41 H 4.595054 10.909481 8.945082 7.905810 8.999876 42 H 10.878314 4.589421 3.831125 4.536270 6.139537 43 H 10.669794 5.132399 2.757950 4.519569 7.244970 36 37 38 39 40 36 H 0.000000 37 H 5.536915 0.000000 38 H 6.607110 2.215780 0.000000 39 H 8.327318 4.660972 2.450876 0.000000 40 H 6.554616 6.332937 4.962135 4.307559 0.000000 41 H 4.123601 4.804196 4.304313 4.960442 2.478019 42 H 2.674915 7.054241 8.447850 10.362871 8.889948 43 H 3.312676 6.011292 7.625592 9.740939 9.036897 41 42 43 41 H 0.000000 42 H 6.530364 0.000000 43 H 6.674606 1.782170 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): 0.3150745 0.0583506 0.0551615 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 2801.4992815157 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= -0.001176 0.000484 -0.000462 Rot= 1.000000 -0.000007 0.000004 0.000040 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3003 858. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54737904 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000055834 0.000025119 0.000064764 2 9 -0.000000042 -0.000019995 -0.000029448 3 9 -0.000009560 -0.000005871 -0.000017515 4 8 -0.000031569 0.000005008 0.000030381 5 1 0.000013812 0.000014813 -0.000033207 6 7 -0.000132076 0.000067093 -0.000067212 7 7 -0.000143251 -0.000122655 -0.000088588 8 7 0.000055459 -0.000039595 0.000075943 9 7 0.000031267 0.000009923 0.000004618 10 7 0.000037566 0.000002211 0.000022095 11 6 0.000220569 0.000099068 -0.000110716 12 6 0.000000096 0.000014798 0.000128310 13 6 -0.000028404 -0.000036253 0.000035212 14 6 -0.000059267 0.000066061 -0.000001344 15 6 0.000051480 -0.000075850 0.000036793 16 6 0.000028108 0.000035782 0.000015433 17 6 -0.000029553 0.000044804 0.000003586 18 6 0.000003559 -0.000049642 0.000004030 19 6 -0.000007606 0.000053683 0.000031060 20 6 0.000039921 -0.000001677 -0.000036799 21 6 -0.000006943 -0.000052306 -0.000011891 22 6 -0.000048795 -0.000028463 -0.000020963 23 6 -0.000040916 -0.000003570 -0.000086882 24 6 0.000013037 0.000014699 0.000065300 25 6 0.000003836 0.000024721 -0.000007548 26 6 0.000002177 -0.000009581 -0.000045725 27 6 -0.000003834 0.000031675 0.000036517 28 6 0.000039618 -0.000025611 -0.000004075 29 6 -0.000005985 0.000017548 0.000030701 30 6 0.000020823 -0.000051792 -0.000028063 31 6 -0.000069197 0.000003448 -0.000020859 32 1 0.000001515 0.000000958 -0.000023485 33 1 -0.000001911 0.000006730 0.000020989 34 1 -0.000013380 -0.000009649 0.000021039 35 1 -0.000010244 -0.000005095 -0.000003418 36 1 -0.000002045 -0.000002039 0.000010249 37 1 0.000000465 -0.000011383 -0.000005548 38 1 -0.000005352 0.000001093 0.000000795 39 1 0.000003168 0.000002359 -0.000002530 40 1 0.000005911 -0.000006779 0.000000692 41 1 0.000001116 0.000005086 -0.000002552 42 1 0.000014484 0.000003536 -0.000006170 43 1 0.000006108 0.000007592 0.000016033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220569 RMS 0.000044948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141518 RMS 0.000028023 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= -8.85D-07 DEPred=-1.48D-06 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-03 DXNew= 2.2927D-01 2.6767D-02 Trust test= 5.97D-01 RLast= 8.92D-03 DXMaxT set to 1.36D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00738 0.00976 0.01143 0.01179 Eigenvalues --- 0.01271 0.01450 0.01556 0.01674 0.01708 Eigenvalues --- 0.01779 0.01785 0.01841 0.01981 0.02033 Eigenvalues --- 0.02064 0.02067 0.02072 0.02129 0.02136 Eigenvalues --- 0.02140 0.02171 0.02172 0.02194 0.02202 Eigenvalues --- 0.02206 0.02207 0.02267 0.02293 0.02316 Eigenvalues --- 0.02363 0.02456 0.02499 0.02512 0.03246 Eigenvalues --- 0.04285 0.04503 0.05470 0.06762 0.07444 Eigenvalues --- 0.07771 0.08460 0.09390 0.11577 0.12914 Eigenvalues --- 0.15846 0.15918 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16051 Eigenvalues --- 0.16223 0.17624 0.20164 0.22036 0.22052 Eigenvalues --- 0.22803 0.22951 0.23302 0.23562 0.23655 Eigenvalues --- 0.23797 0.23984 0.24568 0.24864 0.24942 Eigenvalues --- 0.24998 0.25048 0.25154 0.25620 0.25843 Eigenvalues --- 0.27314 0.27838 0.29525 0.32332 0.33817 Eigenvalues --- 0.34311 0.34512 0.34941 0.35069 0.35268 Eigenvalues --- 0.35346 0.35365 0.35438 0.35515 0.35571 Eigenvalues --- 0.35736 0.35794 0.35857 0.35983 0.37404 Eigenvalues --- 0.39866 0.40876 0.41245 0.41607 0.42351 Eigenvalues --- 0.43373 0.43518 0.44258 0.45353 0.45554 Eigenvalues --- 0.46434 0.46591 0.46664 0.46731 0.48152 Eigenvalues --- 0.48755 0.49181 0.51251 0.51869 0.52465 Eigenvalues --- 0.53161 0.53740 0.54173 0.55609 0.56768 Eigenvalues --- 0.59859 0.66127 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.26175548D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96075 0.10916 -0.02906 -0.01310 -0.03293 RFO-DIIS coefs: 0.00518 Iteration 1 RMS(Cart)= 0.00149844 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34981 -0.00003 0.00009 -0.00011 -0.00002 3.34979 R2 3.18115 -0.00005 0.00006 -0.00020 -0.00014 3.18102 R3 2.54858 0.00003 -0.00006 0.00007 0.00001 2.54859 R4 2.59811 -0.00002 0.00002 -0.00003 -0.00001 2.59811 R5 1.82757 -0.00002 0.00002 -0.00010 -0.00008 1.82749 R6 2.66096 -0.00002 0.00009 0.00008 0.00017 2.66114 R7 2.56883 -0.00000 0.00000 0.00004 0.00004 2.56887 R8 2.49614 0.00014 -0.00004 0.00010 0.00007 2.49621 R9 2.55564 0.00009 0.00002 0.00003 0.00005 2.55569 R10 2.49613 0.00000 -0.00001 -0.00000 -0.00001 2.49611 R11 2.54546 -0.00008 0.00003 -0.00008 -0.00005 2.54540 R12 2.72461 0.00005 -0.00005 0.00010 0.00005 2.72466 R13 2.53753 0.00001 -0.00003 0.00003 0.00000 2.53753 R14 2.52721 0.00001 -0.00003 0.00006 0.00004 2.52724 R15 2.19735 0.00001 -0.00000 0.00002 0.00002 2.19737 R16 2.04432 0.00002 0.00000 0.00001 0.00001 2.04432 R17 2.04138 0.00001 0.00001 -0.00002 -0.00001 2.04137 R18 2.92995 0.00001 -0.00001 0.00002 0.00002 2.92996 R19 2.05561 0.00001 -0.00001 0.00001 -0.00001 2.05561 R20 2.06470 0.00001 0.00000 -0.00002 -0.00002 2.06468 R21 2.95579 -0.00007 -0.00005 -0.00025 -0.00029 2.95549 R22 2.79503 -0.00002 0.00008 -0.00010 -0.00003 2.79500 R23 2.64312 -0.00003 -0.00001 -0.00006 -0.00007 2.64305 R24 2.63835 0.00002 0.00007 -0.00001 0.00006 2.63842 R25 2.62168 0.00001 0.00001 0.00001 0.00001 2.62170 R26 2.04753 0.00001 0.00002 -0.00001 0.00001 2.04753 R27 2.63873 -0.00003 0.00004 -0.00002 0.00002 2.63875 R28 2.61799 0.00004 -0.00006 0.00012 0.00005 2.61804 R29 2.06017 0.00001 -0.00001 0.00000 -0.00000 2.06017 R30 2.58835 0.00002 -0.00006 0.00002 -0.00005 2.58830 R31 2.61006 -0.00001 -0.00004 -0.00002 -0.00006 2.61000 R32 2.05070 -0.00000 -0.00001 0.00002 0.00001 2.05071 R33 2.65749 0.00002 -0.00002 0.00004 0.00002 2.65752 R34 2.04416 0.00001 -0.00000 0.00001 0.00000 2.04416 R35 2.78025 -0.00003 0.00001 -0.00001 -0.00000 2.78025 R36 2.64895 -0.00001 -0.00000 0.00000 0.00000 2.64895 R37 2.65046 -0.00003 0.00003 -0.00005 -0.00002 2.65044 R38 2.61946 0.00004 -0.00003 0.00007 0.00004 2.61950 R39 2.04938 -0.00000 0.00001 -0.00004 -0.00003 2.04935 R40 2.64879 -0.00002 0.00002 -0.00003 -0.00001 2.64877 R41 2.04911 -0.00000 0.00001 -0.00003 -0.00002 2.04909 R42 2.65035 -0.00000 0.00000 0.00001 0.00002 2.65037 R43 2.70209 0.00001 -0.00001 -0.00002 -0.00003 2.70207 R44 2.61741 0.00003 -0.00003 0.00004 0.00001 2.61742 R45 2.04947 -0.00001 0.00001 -0.00004 -0.00002 2.04945 R46 2.04865 0.00001 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55395 0.00001 -0.00006 0.00006 0.00000 1.55395 A2 1.90743 -0.00002 -0.00005 0.00002 -0.00003 1.90740 A3 1.78748 0.00008 0.00004 0.00001 0.00006 1.78754 A4 1.78539 0.00013 0.00003 0.00011 0.00014 1.78553 A5 1.91567 -0.00006 -0.00002 -0.00006 -0.00008 1.91559 A6 2.11300 0.00006 -0.00003 0.00010 0.00008 2.11307 A7 2.25404 -0.00000 0.00005 -0.00005 -0.00000 2.25403 A8 1.95775 -0.00001 -0.00004 0.00006 0.00003 1.95777 A9 2.01075 -0.00013 -0.00004 -0.00009 -0.00014 2.01062 A10 2.15131 0.00006 0.00002 0.00002 0.00005 2.15136 A11 2.12108 0.00007 0.00002 0.00008 0.00010 2.12119 A12 1.92547 -0.00001 -0.00001 0.00003 0.00002 1.92549 A13 2.21601 0.00003 -0.00000 0.00010 0.00010 2.21611 A14 2.14170 -0.00002 0.00001 -0.00014 -0.00012 2.14158 A15 1.95786 0.00000 -0.00003 0.00005 0.00002 1.95787 A16 1.87886 -0.00002 0.00007 -0.00015 -0.00008 1.87878 A17 1.90746 0.00001 -0.00003 0.00012 0.00010 1.90756 A18 1.92131 0.00001 -0.00000 0.00009 0.00009 1.92140 A19 1.88461 -0.00000 -0.00004 0.00002 -0.00002 1.88459 A20 1.91365 -0.00001 0.00003 -0.00014 -0.00011 1.91354 A21 1.83576 0.00003 -0.00009 0.00008 -0.00001 1.83575 A22 1.95572 -0.00003 -0.00007 0.00015 0.00008 1.95580 A23 1.95703 -0.00002 -0.00013 -0.00026 -0.00039 1.95664 A24 1.93354 -0.00002 0.00016 -0.00004 0.00012 1.93366 A25 1.93150 -0.00001 0.00009 -0.00007 0.00002 1.93151 A26 1.85218 0.00005 0.00005 0.00014 0.00018 1.85236 A27 2.09242 -0.00005 -0.00001 0.00016 0.00016 2.09257 A28 2.13003 0.00006 0.00002 -0.00006 -0.00004 2.12999 A29 2.05950 -0.00001 -0.00001 -0.00010 -0.00011 2.05939 A30 2.07366 0.00003 0.00001 0.00009 0.00010 2.07375 A31 2.13688 -0.00002 0.00001 -0.00003 -0.00002 2.13686 A32 2.07125 -0.00000 -0.00003 -0.00004 -0.00007 2.07118 A33 2.06372 -0.00000 0.00000 -0.00004 -0.00004 2.06368 A34 2.08964 0.00002 -0.00002 0.00013 0.00011 2.08975 A35 2.12876 -0.00001 0.00002 -0.00010 -0.00008 2.12869 A36 2.07763 0.00001 -0.00006 0.00010 0.00004 2.07767 A37 2.06198 -0.00002 0.00005 -0.00015 -0.00010 2.06188 A38 2.14239 0.00000 0.00001 0.00004 0.00006 2.14244 A39 2.07300 -0.00002 0.00010 -0.00018 -0.00008 2.07292 A40 2.04663 0.00000 0.00007 -0.00016 -0.00010 2.04654 A41 2.08574 -0.00001 -0.00003 0.00004 0.00002 2.08576 A42 2.15018 0.00001 -0.00004 0.00013 0.00009 2.15028 A43 2.22993 -0.00002 -0.00009 -0.00004 -0.00012 2.22981 A44 2.04142 0.00002 0.00005 -0.00000 0.00004 2.04146 A45 2.01183 -0.00000 0.00004 0.00004 0.00008 2.01191 A46 1.96696 0.00001 0.00004 -0.00005 -0.00001 1.96695 A47 2.19062 -0.00001 -0.00005 -0.00002 -0.00008 2.19055 A48 2.12428 0.00000 0.00000 0.00007 0.00007 2.12436 A49 1.95049 0.00001 0.00001 0.00007 0.00007 1.95056 A50 2.09891 -0.00002 0.00002 -0.00009 -0.00007 2.09884 A51 2.23375 0.00000 -0.00003 0.00003 0.00000 2.23375 A52 1.99557 -0.00002 0.00004 -0.00013 -0.00009 1.99549 A53 2.10038 -0.00001 -0.00003 0.00006 0.00003 2.10041 A54 2.18718 0.00002 -0.00001 0.00007 0.00005 2.18723 A55 2.12217 0.00000 0.00000 0.00001 0.00001 2.12218 A56 2.08035 -0.00001 0.00000 -0.00002 -0.00002 2.08033 A57 2.08067 0.00000 -0.00001 0.00001 0.00000 2.08067 A58 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A59 2.10931 0.00000 -0.00000 0.00004 0.00004 2.10935 A60 2.06901 -0.00000 -0.00000 -0.00003 -0.00003 2.06898 A61 2.08930 0.00000 0.00001 -0.00003 -0.00002 2.08928 A62 2.09893 -0.00000 -0.00000 -0.00001 -0.00001 2.09892 A63 2.09495 -0.00000 -0.00001 0.00003 0.00003 2.09498 A64 2.09720 -0.00000 -0.00001 0.00004 0.00003 2.09722 A65 2.09240 0.00000 0.00000 -0.00002 -0.00002 2.09238 A66 2.09359 -0.00000 0.00001 -0.00001 -0.00001 2.09358 A67 2.08837 -0.00000 0.00001 -0.00003 -0.00003 2.08835 A68 2.09443 0.00000 -0.00001 0.00004 0.00003 2.09445 A69 2.10039 0.00000 0.00000 -0.00001 -0.00000 2.10038 A70 2.10599 0.00000 -0.00000 0.00002 0.00002 2.10601 A71 2.07959 0.00000 -0.00002 0.00003 0.00001 2.07960 A72 2.09761 -0.00000 0.00002 -0.00005 -0.00003 2.09757 A73 3.14205 -0.00001 -0.00029 0.00016 -0.00013 3.14192 A74 3.14028 0.00007 0.00009 0.00191 0.00200 3.14228 D1 -0.00780 0.00004 0.00023 0.00100 0.00123 -0.00657 D2 3.07902 0.00003 0.00013 0.00088 0.00101 3.08003 D3 0.00227 -0.00004 -0.00023 -0.00103 -0.00126 0.00102 D4 3.13524 -0.00001 -0.00010 -0.00020 -0.00030 3.13494 D5 -2.88788 0.00003 0.00031 0.00117 0.00148 -2.88640 D6 -0.78581 0.00001 0.00041 0.00125 0.00167 -0.78415 D7 1.29499 0.00003 0.00033 0.00135 0.00169 1.29667 D8 0.00331 -0.00009 -0.00013 -0.00133 -0.00146 0.00185 D9 3.13605 0.00000 -0.00002 0.00011 0.00010 3.13614 D10 -0.00500 0.00005 0.00007 0.00071 0.00078 -0.00422 D11 3.13860 0.00003 0.00002 0.00052 0.00054 3.13913 D12 -0.00293 -0.00005 -0.00008 -0.00081 -0.00089 -0.00382 D13 -3.11413 -0.00004 -0.00004 -0.00050 -0.00054 -3.11467 D14 -0.00027 0.00009 0.00013 0.00135 0.00148 0.00121 D15 -3.13318 -0.00000 0.00002 -0.00006 -0.00004 -3.13322 D16 0.00528 0.00000 0.00001 0.00005 0.00006 0.00534 D17 -3.13822 0.00002 0.00005 0.00024 0.00029 -3.13793 D18 3.11330 -0.00001 -0.00004 -0.00029 -0.00033 3.11297 D19 -0.03020 0.00001 0.00001 -0.00010 -0.00009 -0.03029 D20 1.78184 -0.00001 0.00003 -0.00030 -0.00027 1.78157 D21 -0.33444 -0.00001 0.00001 -0.00035 -0.00034 -0.33478 D22 -2.41175 -0.00000 -0.00006 -0.00016 -0.00022 -2.41197 D23 -1.32286 0.00001 0.00008 0.00007 0.00015 -1.32271 D24 2.84404 0.00000 0.00006 0.00003 0.00008 2.84413 D25 0.76673 0.00001 -0.00001 0.00021 0.00020 0.76694 D26 0.01134 -0.00003 -0.00016 -0.00068 -0.00084 0.01050 D27 -3.07784 -0.00002 -0.00007 -0.00055 -0.00062 -3.07847 D28 -0.00975 0.00000 -0.00001 -0.00012 -0.00013 -0.00989 D29 -3.14126 0.00001 0.00005 0.00013 0.00018 -3.14109 D30 1.14037 0.00000 0.00005 0.00006 0.00011 1.14047 D31 -0.97626 0.00003 0.00010 -0.00015 -0.00005 -0.97631 D32 -3.02573 -0.00001 -0.00011 -0.00024 -0.00036 -3.02609 D33 -3.05112 -0.00001 0.00012 -0.00003 0.00008 -3.05104 D34 1.11544 0.00002 0.00017 -0.00024 -0.00007 1.11537 D35 -0.93403 -0.00002 -0.00005 -0.00034 -0.00038 -0.93441 D36 -0.96252 -0.00001 0.00013 -0.00014 -0.00001 -0.96253 D37 -3.07915 0.00002 0.00018 -0.00034 -0.00016 -3.07931 D38 1.15457 -0.00003 -0.00003 -0.00044 -0.00047 1.15409 D39 -0.04359 0.00001 -0.00075 0.00118 0.00043 -0.04316 D40 -3.13063 0.00001 -0.00080 0.00101 0.00021 -3.13042 D41 2.00067 0.00002 -0.00080 0.00135 0.00055 2.00122 D42 -1.08637 0.00001 -0.00085 0.00117 0.00032 -1.08604 D43 -2.18505 0.00003 -0.00058 0.00132 0.00074 -2.18430 D44 1.01110 0.00003 -0.00062 0.00114 0.00052 1.01162 D45 0.11412 0.00001 -0.00003 -0.00016 -0.00019 0.11393 D46 -3.02457 0.00001 -0.00010 -0.00014 -0.00024 -3.02481 D47 -1.92965 -0.00000 0.00010 -0.00004 0.00006 -1.92960 D48 1.21485 -0.00000 0.00004 -0.00003 0.00001 1.21486 D49 2.25474 -0.00001 -0.00017 -0.00003 -0.00020 2.25453 D50 -0.88394 -0.00001 -0.00023 -0.00002 -0.00026 -0.88420 D51 -3.11076 -0.00001 0.00001 -0.00033 -0.00033 -3.11108 D52 -0.02684 0.00000 -0.00018 0.00012 -0.00006 -0.02690 D53 -0.02154 -0.00000 0.00005 -0.00016 -0.00011 -0.02165 D54 3.06238 0.00001 -0.00013 0.00029 0.00015 3.06253 D55 0.05228 0.00000 -0.00009 0.00037 0.00027 0.05256 D56 -3.12769 0.00002 -0.00010 0.00077 0.00066 -3.12703 D57 -3.03574 0.00000 -0.00013 0.00018 0.00005 -3.03569 D58 0.06747 0.00002 -0.00015 0.00058 0.00044 0.06791 D59 3.13955 -0.00001 -0.00006 -0.00003 -0.00009 3.13946 D60 -0.05177 -0.00000 0.00008 -0.00028 -0.00021 -0.05198 D61 0.05344 -0.00002 0.00011 -0.00046 -0.00035 0.05309 D62 -3.13788 -0.00001 0.00025 -0.00071 -0.00046 -3.13834 D63 -3.11010 0.00001 0.00003 0.00008 0.00011 -3.11000 D64 0.08247 0.00001 0.00005 0.00009 0.00014 0.08261 D65 0.08194 0.00001 -0.00012 0.00035 0.00023 0.08217 D66 -3.00868 0.00000 -0.00010 0.00036 0.00026 -3.00842 D67 -0.03644 0.00000 0.00003 0.00005 0.00008 -0.03636 D68 3.05170 0.00001 0.00001 0.00004 0.00004 3.05174 D69 3.06441 -0.00000 0.00010 -0.00013 -0.00003 3.06438 D70 -0.03798 -0.00002 0.00011 -0.00053 -0.00042 -0.03840 D71 0.07629 0.00001 -0.00004 -0.00017 -0.00020 0.07608 D72 -3.12471 -0.00001 -0.00014 -0.00031 -0.00045 -3.12515 D73 -3.06817 0.00001 0.00002 -0.00018 -0.00015 -3.06833 D74 0.01402 -0.00001 -0.00008 -0.00032 -0.00039 0.01362 D75 0.00369 0.00003 0.00019 0.00090 0.00109 0.00478 D76 3.13462 0.00002 0.00012 0.00064 0.00076 3.13539 D77 -3.12845 -0.00000 0.00005 -0.00001 0.00005 -3.12840 D78 0.00248 -0.00001 -0.00001 -0.00027 -0.00028 0.00220 D79 -3.06311 -0.00002 -0.00016 -0.00121 -0.00137 -3.06448 D80 0.07816 -0.00002 -0.00013 -0.00123 -0.00136 0.07679 D81 0.08974 -0.00001 -0.00009 -0.00093 -0.00102 0.08872 D82 -3.05218 -0.00001 -0.00006 -0.00095 -0.00101 -3.05319 D83 -3.13890 -0.00000 0.00002 -0.00006 -0.00003 -3.13894 D84 0.00917 -0.00000 0.00002 -0.00013 -0.00011 0.00906 D85 0.00302 -0.00000 -0.00001 -0.00003 -0.00004 0.00298 D86 -3.13209 -0.00000 -0.00001 -0.00011 -0.00012 -3.13221 D87 3.13917 0.00000 -0.00002 0.00003 0.00001 3.13919 D88 -0.00102 0.00000 -0.00003 0.00005 0.00002 -0.00100 D89 -0.00274 0.00000 0.00001 0.00001 0.00002 -0.00272 D90 3.14025 0.00000 -0.00000 0.00003 0.00002 3.14028 D91 -0.00109 0.00000 0.00000 0.00005 0.00005 -0.00104 D92 -3.14062 -0.00000 -0.00000 -0.00002 -0.00002 -3.14064 D93 3.13416 0.00000 0.00001 0.00012 0.00013 3.13429 D94 -0.00536 0.00000 0.00000 0.00005 0.00006 -0.00530 D95 -0.00114 -0.00000 -0.00000 -0.00004 -0.00005 -0.00119 D96 3.14119 -0.00000 -0.00001 -0.00009 -0.00011 3.14109 D97 3.13838 0.00000 0.00000 0.00002 0.00003 3.13841 D98 -0.00247 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D99 0.00142 0.00000 0.00000 0.00002 0.00003 0.00144 D100 -3.14106 0.00000 0.00000 0.00003 0.00003 -3.14103 D101 -3.14092 0.00000 0.00002 0.00007 0.00009 -3.14083 D102 -0.00021 0.00000 0.00001 0.00008 0.00009 -0.00012 D103 0.00054 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D104 3.14072 -0.00000 0.00000 -0.00002 -0.00002 3.14070 D105 -3.14016 -0.00000 -0.00000 -0.00002 -0.00002 -3.14018 D106 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.007574 0.000006 NO RMS Displacement 0.001498 0.000004 NO Predicted change in Energy=-6.278668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182304 5.355186 7.720345 2 9 0 -0.339116 7.438622 1.427180 3 9 0 2.937427 10.161993 4.813150 4 8 0 2.697934 5.929666 5.036180 5 1 0 1.751152 5.740839 4.979941 6 7 0 5.192655 6.065576 1.655393 7 7 0 4.922011 8.133779 2.533470 8 7 0 4.745026 7.186586 3.482430 9 7 0 1.867793 7.727862 8.746902 10 7 0 -0.077181 9.141918 15.961230 11 6 0 5.188174 7.410909 1.460456 12 6 0 4.905983 5.963848 2.940829 13 6 0 4.395850 7.544305 4.834827 14 6 0 2.889889 7.321653 5.128875 15 6 0 2.002870 8.106215 4.107265 16 6 0 1.189232 7.407227 3.209706 17 6 0 0.439449 8.124459 2.288770 18 6 0 0.427067 9.520677 2.272619 19 6 0 1.260482 10.210688 3.137868 20 6 0 2.038511 9.498681 4.011773 21 6 0 2.536322 7.844457 6.466506 22 6 0 2.185850 7.123089 7.590955 23 6 0 1.759525 5.503216 9.342970 24 6 0 1.635445 6.849903 9.728600 25 6 0 1.270835 7.319128 11.074501 26 6 0 1.110864 6.427921 12.144597 27 6 0 0.763873 6.892293 13.403745 28 6 0 0.572418 8.265538 13.609229 29 6 0 0.732534 9.166215 12.546126 30 6 0 1.079100 8.691384 11.291983 31 6 0 0.213820 8.748632 14.906365 32 1 0 5.392691 7.872524 0.503692 33 1 0 4.807069 5.053816 3.514406 34 1 0 1.161894 6.324721 3.171991 35 1 0 -0.278188 10.020910 1.608612 36 1 0 2.547380 8.922269 6.592314 37 1 0 1.610798 4.620425 9.950166 38 1 0 1.261066 5.362572 12.008416 39 1 0 0.642428 6.198099 14.227835 40 1 0 0.584276 10.228271 12.708128 41 1 0 1.204281 9.379863 10.463976 42 1 0 4.653156 8.591779 4.975750 43 1 0 4.970052 6.928287 5.530922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092404 0.000000 3 F 5.668103 5.442176 0.000000 4 O 2.792962 4.952323 4.244961 0.000000 5 H 2.800791 4.458004 4.580575 0.967064 0.000000 6 N 6.808121 5.704194 5.642528 4.203788 4.796042 7 N 6.490781 5.420939 3.639941 4.008515 4.665375 8 N 5.280293 5.489634 3.727100 2.860870 3.646369 9 N 2.604291 7.650650 4.748001 4.206198 4.260500 10 N 9.346486 14.635861 11.593451 11.720773 11.640397 11 C 7.242062 5.527460 4.886193 4.602302 5.195096 12 C 5.534679 5.654836 5.000522 3.044199 3.763067 13 C 4.244789 5.834650 2.996625 2.351706 3.204368 14 C 3.329172 4.913523 2.858230 1.408214 1.953938 15 C 4.544745 3.621248 2.365987 2.466448 2.533758 16 C 5.054001 2.348241 3.635375 2.792020 2.495262 17 C 6.341011 1.348656 4.094379 4.179251 3.826828 18 C 7.078833 2.374185 3.628704 5.068478 4.834249 19 C 6.739789 3.628983 2.370883 4.898674 4.859376 20 C 5.562619 4.071496 1.374859 3.771222 3.891182 21 C 2.809610 5.816155 2.874969 2.395490 2.692875 22 C 1.772635 6.668369 4.185213 2.865896 2.986129 23 C 1.683321 8.414858 6.603857 4.428420 4.369503 24 C 2.562484 8.553307 6.068505 4.898420 4.877825 25 C 3.992269 9.781463 7.075587 6.358343 6.313902 26 C 4.676832 10.862182 8.427915 7.300455 7.225950 27 C 6.056045 12.039650 9.445295 8.641954 8.559266 28 C 6.763198 12.244060 9.303807 9.136262 9.067973 29 C 6.317748 11.303273 8.102595 8.410549 8.367672 30 C 5.010377 10.044655 6.898648 7.027288 6.999946 31 C 8.187142 13.553977 10.549342 10.561152 10.485423 32 H 8.289972 5.821916 5.462730 5.619596 6.151559 33 H 4.966904 6.043760 5.592474 2.744332 3.458095 34 H 4.761171 2.556986 4.535480 2.447588 1.989177 35 H 8.073183 2.589371 4.541932 6.110958 5.814042 36 H 3.758965 6.100138 2.203288 3.376373 3.654480 37 H 2.416319 9.186169 7.671888 5.200311 5.096878 38 H 4.385920 10.901061 8.810022 7.141307 7.055688 39 H 6.740115 12.898027 10.469755 9.422509 9.325336 40 H 7.153924 11.657383 8.238470 9.044575 9.012409 41 H 4.968105 9.370922 5.962161 6.602713 6.604256 42 H 4.910544 6.232568 2.331466 3.303542 4.068107 43 H 3.878113 6.729667 3.886338 2.530718 3.474900 6 7 8 9 10 6 N 0.000000 7 N 2.263124 0.000000 8 N 2.189772 1.352414 0.000000 9 N 8.006710 6.935399 6.023796 0.000000 10 N 15.552878 14.363600 13.520261 7.604538 0.000000 11 C 1.359390 1.320887 2.082085 8.013594 15.523943 12 C 1.320938 2.207894 1.346970 6.786223 14.299052 13 C 3.595878 2.433222 1.441827 4.661448 12.097818 14 C 4.352647 3.394878 2.484061 3.781509 11.377908 15 C 4.511166 3.316471 2.958979 4.656998 12.079560 16 C 4.499257 3.862488 3.573057 5.587826 12.931137 17 C 5.218537 4.489246 4.565351 6.626080 13.719996 18 C 5.918574 4.711269 5.055333 6.870678 13.703130 19 C 5.902684 4.252722 4.626658 6.163969 12.937164 20 C 5.223730 3.516092 3.598779 5.058299 12.140550 21 C 5.776446 4.609120 3.770395 2.379229 9.932954 22 C 6.737218 5.838341 4.840805 1.342805 8.902723 23 C 8.438097 7.955531 6.789174 2.305660 7.772709 24 C 8.856951 8.013723 6.985520 1.337359 6.857995 25 C 10.279672 9.324374 8.350276 2.437445 5.387006 26 C 11.261249 10.478958 9.424216 3.715794 4.831554 27 C 12.582581 11.704455 10.694329 4.858292 3.508407 28 C 13.003101 11.899948 11.005765 5.060565 2.592668 29 C 12.170239 10.902794 10.107898 4.218030 3.509866 30 C 10.801855 9.580733 8.757428 2.833346 4.831339 31 C 14.407493 13.252684 12.388628 6.458837 1.162797 32 H 2.152089 2.099950 3.124557 8.966401 16.445861 33 H 2.151341 3.234443 2.133912 6.570303 13.981841 34 H 4.314425 4.221241 3.698381 5.791954 13.154335 35 H 6.751072 5.608805 6.064426 7.798621 14.380913 36 H 6.287398 4.768103 4.184928 2.555523 9.732068 37 H 9.149942 8.849586 7.631526 3.342164 7.708830 38 H 11.096698 10.528852 9.389220 4.074333 5.630195 39 H 13.371179 12.602375 11.544355 5.820852 3.491213 40 H 12.677860 11.257287 10.567743 4.857033 3.492901 41 H 10.221681 8.846873 8.129534 2.473398 5.649651 42 H 4.206844 2.499356 2.052562 4.767199 11.973283 43 H 3.976625 3.231136 2.076939 4.539368 11.796866 11 12 13 14 15 11 C 0.000000 12 C 2.089287 0.000000 13 C 3.468711 2.518989 0.000000 14 C 4.329824 3.270445 1.550470 0.000000 15 C 4.199430 3.791883 2.563483 1.563978 0.000000 16 C 4.364794 3.996233 3.597528 2.565690 1.398643 17 C 4.872951 5.004333 4.740475 3.836059 2.398238 18 C 5.270567 5.758318 5.120762 4.365707 2.801746 19 C 5.106784 5.600371 4.451944 3.868540 2.433039 20 C 4.559428 4.675934 3.170812 2.590794 1.396191 21 C 5.681621 4.645684 2.492049 1.479051 2.432921 22 C 6.832262 5.510593 3.557775 2.568451 3.624378 23 C 8.805053 7.148412 5.607103 4.726842 5.852130 24 C 9.016586 7.586524 5.661364 4.790997 5.771718 25 C 10.381899 9.011532 6.982116 6.162127 7.049663 26 C 11.477874 9.966326 8.091365 7.292740 8.258998 27 C 12.746982 11.291222 9.329669 8.554400 9.456915 28 C 13.024142 11.742756 9.598382 8.841833 9.610353 29 C 12.075840 10.951464 8.689914 7.941801 8.599519 30 C 10.732336 9.582602 7.349250 6.568030 7.267458 31 C 14.398825 13.150873 10.971584 10.237037 10.965124 32 H 1.081810 3.133618 4.456473 5.287702 4.952902 33 H 3.149578 1.080247 2.848710 3.380114 4.187142 34 H 4.507781 3.768537 3.835476 2.794500 2.180757 35 H 6.059304 6.716411 6.195859 5.451142 3.887486 36 H 5.966068 5.258194 2.899032 2.195664 2.671686 37 H 9.625986 7.860906 6.517076 5.672527 6.814980 38 H 11.440163 9.791226 8.126943 7.336154 8.396788 39 H 13.606641 12.067695 10.204364 9.439519 10.388341 40 H 12.475717 11.500547 9.149898 8.438564 8.971642 41 H 10.040496 9.053701 6.726270 5.961611 6.532051 42 H 3.746730 3.333293 1.087781 2.178480 2.830910 43 H 4.104777 2.764566 1.092581 2.154868 3.495495 16 17 18 19 20 16 C 0.000000 17 C 1.387343 0.000000 18 C 2.434275 1.396366 0.000000 19 C 2.805286 2.397377 1.385407 0.000000 20 C 2.395572 2.722908 2.371053 1.369669 0.000000 21 C 3.551418 4.682816 4.984713 4.278627 3.001664 22 C 4.502147 5.671493 6.093147 5.497232 4.298336 23 C 6.447280 7.640370 8.240467 7.804654 6.668076 24 C 6.557873 7.642380 8.011545 7.407646 6.313525 25 C 7.865711 8.861650 9.112183 8.446974 7.431144 26 C 8.988741 10.023292 10.367674 9.769999 8.742593 27 C 10.215895 11.187768 11.442193 10.800305 9.829908 28 C 10.453097 11.322119 11.406806 10.672696 9.786789 29 C 9.511643 10.314287 10.284158 9.480769 8.640098 30 C 8.184399 9.043694 9.080848 8.296431 7.387399 31 C 11.813662 12.635039 12.659110 11.905067 11.071775 32 H 5.020765 5.271107 5.522946 5.429645 5.118743 33 H 4.326677 5.477877 6.378032 6.270039 5.260143 34 H 1.083508 2.130978 3.400437 3.887368 3.398192 35 H 3.398258 2.138724 1.090194 2.177647 3.378609 36 H 3.947399 4.858021 4.849081 3.905039 2.692655 37 H 7.306010 8.505722 9.184684 8.819363 7.697067 38 H 9.033442 10.137781 10.619375 10.108949 9.036489 39 H 11.097754 12.095178 12.410201 11.809751 10.826394 40 H 9.926947 10.630617 10.460652 9.594135 8.847242 41 H 7.517709 8.306323 8.229351 7.373282 6.506995 42 H 4.064584 5.019320 5.101921 4.184365 2.930544 43 H 4.462290 5.698135 6.162446 5.501071 4.184336 21 22 23 24 25 21 C 0.000000 22 C 1.381155 0.000000 23 C 3.789309 2.423901 0.000000 24 C 3.527318 2.224208 1.406297 0.000000 25 C 4.807395 3.607045 2.556277 1.471245 0.000000 26 C 6.023224 4.730170 3.020754 2.508047 1.401766 27 C 7.223120 5.988640 4.405763 3.777317 2.421689 28 C 7.419752 6.334665 5.219254 4.265364 2.794338 29 C 6.477845 5.553397 4.973176 3.757526 2.422226 30 C 5.111361 4.169179 3.798163 2.478858 1.402550 31 C 8.800157 7.748969 6.623691 5.695212 4.224209 32 H 6.611715 7.815035 9.846133 10.013070 11.359487 33 H 4.653908 5.269813 6.592544 7.204258 8.648215 34 H 3.879752 4.605770 6.254040 6.594633 7.965574 35 H 6.021424 7.089237 9.185974 8.924768 9.965046 36 H 1.085187 2.089268 4.458335 3.868154 4.928451 37 H 4.835997 3.487103 1.081724 2.240596 2.943247 38 H 6.204740 4.844441 2.715299 2.747704 2.168042 39 H 8.156933 6.876477 5.058920 4.653391 3.405160 40 H 6.960668 6.196180 5.918753 4.625571 3.406349 41 H 4.484593 3.782956 4.073492 2.669715 2.150301 42 H 2.694778 3.883806 6.081523 5.893241 7.089040 43 H 2.763644 3.468929 5.183630 5.361553 6.675944 26 27 28 29 30 26 C 0.000000 27 C 1.386180 0.000000 28 C 2.410790 1.401671 0.000000 29 C 2.793316 2.430476 1.402513 0.000000 30 C 2.418931 2.792066 2.409917 1.385080 0.000000 31 C 3.717223 2.450800 1.429872 2.452380 3.716953 32 H 12.487257 13.740384 13.969416 12.977323 11.647524 33 H 9.488430 10.840961 11.408456 10.727797 9.360574 34 H 8.973345 10.255210 10.632506 9.804736 8.458263 35 H 11.218111 12.247420 12.158111 11.017318 9.868006 36 H 6.254055 7.327843 7.319076 6.229049 4.929101 37 H 2.886607 4.219700 5.268189 5.307971 4.319245 38 H 1.084469 2.129363 3.385860 3.877650 3.409894 39 H 2.147587 1.084333 2.159138 3.412620 3.876387 40 H 3.877824 3.412461 2.159733 1.084522 2.147635 41 H 3.398114 3.876106 3.396114 2.145586 1.084098 42 H 8.283869 9.436412 9.554885 8.544697 7.258002 43 H 7.673617 8.926062 9.294433 8.495762 7.172018 31 32 33 34 35 31 C 0.000000 32 H 15.330533 0.000000 33 H 12.826781 4.165629 0.000000 34 H 12.019555 5.235948 3.875532 0.000000 35 H 13.367535 6.164031 7.359613 4.263778 0.000000 36 H 8.637076 6.802138 5.435498 4.512808 5.833364 37 H 6.599814 10.682450 7.198818 7.003556 10.115089 38 H 4.578234 12.479137 9.209651 8.889206 11.498928 39 H 2.673822 14.619192 11.551241 11.068765 13.217647 40 H 2.675596 13.327364 11.363603 10.320332 11.134904 41 H 4.595028 10.909725 8.943785 7.906246 9.001452 42 H 10.878852 4.589503 3.830979 4.536739 6.139884 43 H 10.669317 5.132567 2.757996 4.520057 7.245195 36 37 38 39 40 36 H 0.000000 37 H 5.536987 0.000000 38 H 6.607587 2.215737 0.000000 39 H 8.327732 4.661034 2.450844 0.000000 40 H 6.554586 6.333090 4.962123 4.307572 0.000000 41 H 4.123478 4.804321 4.304317 4.960436 2.477987 42 H 2.675219 7.054957 8.449405 10.364204 8.889519 43 H 3.312380 6.011700 7.626662 9.741550 9.035331 41 42 43 41 H 0.000000 42 H 6.529658 0.000000 43 H 6.672802 1.782090 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150434 0.0583497 0.0551647 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 2801.5118798307 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.001650 -0.001092 0.000680 Rot= 1.000000 0.000021 -0.000016 -0.000068 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1698 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2517 1727. Error on total polarization charges = 0.01008 SCF Done: E(RAPF) = -1753.54737955 A.U. after 8 cycles NFock= 8 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 -0.000042315 0.000015797 0.000019107 2 9 -0.000000881 -0.000006281 -0.000025416 3 9 -0.000011836 -0.000002236 -0.000008280 4 8 0.000026805 0.000040267 -0.000017543 5 1 -0.000022103 0.000006502 -0.000020417 6 7 0.000034226 0.000053320 -0.000014587 7 7 0.000026842 -0.000055540 -0.000022113 8 7 0.000004680 -0.000024229 0.000022871 9 7 -0.000010237 0.000009493 0.000018563 10 7 -0.000028392 -0.000008403 -0.000017991 11 6 -0.000027969 0.000036782 -0.000089458 12 6 -0.000039589 0.000005317 0.000077109 13 6 -0.000025536 -0.000017918 0.000016637 14 6 -0.000045530 -0.000018205 0.000013022 15 6 0.000037551 -0.000022976 0.000023000 16 6 0.000011455 0.000002298 0.000008077 17 6 -0.000017844 0.000050802 0.000024957 18 6 0.000002310 -0.000061644 -0.000004568 19 6 -0.000016658 0.000048540 -0.000005820 20 6 0.000035895 -0.000018408 0.000008149 21 6 0.000009516 0.000003419 -0.000017682 22 6 0.000023827 -0.000039323 0.000013805 23 6 0.000055207 -0.000013097 -0.000024888 24 6 -0.000041861 0.000030116 0.000019790 25 6 0.000004347 0.000015350 -0.000013882 26 6 0.000004512 0.000007455 -0.000023730 27 6 -0.000006155 0.000027050 0.000003707 28 6 -0.000021557 -0.000019307 -0.000025358 29 6 -0.000006665 -0.000005667 0.000021154 30 6 0.000021695 -0.000034032 -0.000016339 31 6 0.000061721 0.000020517 0.000047547 32 1 0.000005414 0.000002000 -0.000015058 33 1 -0.000005313 -0.000006049 0.000008535 34 1 -0.000011007 -0.000011605 0.000004763 35 1 -0.000008122 0.000004185 -0.000002914 36 1 -0.000000380 0.000002627 0.000011688 37 1 0.000002755 -0.000010438 0.000000064 38 1 -0.000000971 -0.000007997 -0.000002424 39 1 -0.000000063 -0.000001339 0.000003775 40 1 0.000001378 0.000000341 0.000003538 41 1 0.000002585 0.000004309 -0.000004476 42 1 0.000003305 0.000006310 -0.000001632 43 1 0.000014959 -0.000008103 0.000004720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089458 RMS 0.000024524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079446 RMS 0.000016804 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= -5.17D-07 DEPred=-6.28D-07 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.06D-03 DXMaxT set to 1.36D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00564 0.00890 0.01143 0.01179 Eigenvalues --- 0.01276 0.01456 0.01556 0.01670 0.01709 Eigenvalues --- 0.01785 0.01820 0.01890 0.02021 0.02029 Eigenvalues --- 0.02064 0.02067 0.02123 0.02126 0.02135 Eigenvalues --- 0.02144 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02206 0.02235 0.02285 0.02297 0.02339 Eigenvalues --- 0.02430 0.02449 0.02504 0.02520 0.03507 Eigenvalues --- 0.04468 0.05458 0.06101 0.06777 0.07450 Eigenvalues --- 0.07868 0.08461 0.09375 0.11836 0.12892 Eigenvalues --- 0.15806 0.15885 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16024 0.16057 Eigenvalues --- 0.16264 0.17674 0.20261 0.22033 0.22147 Eigenvalues --- 0.22837 0.22970 0.23241 0.23566 0.23706 Eigenvalues --- 0.23841 0.24006 0.24567 0.24836 0.24943 Eigenvalues --- 0.25001 0.25116 0.25151 0.25630 0.25842 Eigenvalues --- 0.27195 0.27879 0.29958 0.32305 0.33531 Eigenvalues --- 0.34264 0.34443 0.34952 0.35089 0.35298 Eigenvalues --- 0.35349 0.35367 0.35440 0.35519 0.35635 Eigenvalues --- 0.35782 0.35816 0.35902 0.36269 0.37556 Eigenvalues --- 0.39724 0.41050 0.41560 0.42028 0.42351 Eigenvalues --- 0.43286 0.43706 0.44234 0.45338 0.45621 Eigenvalues --- 0.46309 0.46582 0.46670 0.46777 0.47949 Eigenvalues --- 0.48742 0.49451 0.51372 0.51874 0.52450 Eigenvalues --- 0.53566 0.53744 0.54191 0.55703 0.56733 Eigenvalues --- 0.59728 0.65563 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.47333923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28641 0.01220 -0.21447 -0.08915 -0.00139 RFO-DIIS coefs: 0.01050 -0.00409 Iteration 1 RMS(Cart)= 0.00127215 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000104 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 3.34979 -0.00002 0.00008 -0.00012 -0.00004 3.34976 R2 3.18102 -0.00002 -0.00002 -0.00012 -0.00013 3.18088 R3 2.54859 0.00002 -0.00005 0.00008 0.00003 2.54862 R4 2.59811 -0.00001 -0.00012 0.00013 0.00001 2.59812 R5 1.82749 0.00002 -0.00011 0.00008 -0.00003 1.82745 R6 2.66114 -0.00004 0.00031 -0.00025 0.00006 2.66120 R7 2.56887 -0.00001 0.00007 -0.00004 0.00002 2.56890 R8 2.49621 0.00008 -0.00008 0.00016 0.00009 2.49630 R9 2.55569 0.00005 -0.00004 0.00010 0.00006 2.55575 R10 2.49611 0.00000 -0.00003 0.00002 -0.00001 2.49611 R11 2.54540 -0.00004 0.00003 -0.00009 -0.00006 2.54534 R12 2.72466 0.00002 -0.00001 0.00007 0.00005 2.72471 R13 2.53753 0.00001 -0.00006 0.00008 0.00002 2.53755 R14 2.52724 -0.00002 0.00012 -0.00013 -0.00001 2.52723 R15 2.19737 -0.00001 0.00003 -0.00002 0.00001 2.19737 R16 2.04432 0.00001 -0.00004 0.00006 0.00002 2.04434 R17 2.04137 0.00001 -0.00004 0.00004 0.00001 2.04138 R18 2.92996 0.00000 -0.00004 0.00007 0.00003 2.92999 R19 2.05561 0.00001 -0.00003 0.00003 -0.00000 2.05561 R20 2.06468 0.00002 -0.00006 0.00007 0.00001 2.06469 R21 2.95549 -0.00004 -0.00003 -0.00024 -0.00028 2.95522 R22 2.79500 0.00001 -0.00000 0.00003 0.00003 2.79503 R23 2.64305 0.00000 -0.00007 0.00004 -0.00003 2.64302 R24 2.63842 0.00001 0.00014 -0.00007 0.00008 2.63849 R25 2.62170 0.00001 0.00001 0.00001 0.00001 2.62171 R26 2.04753 0.00001 -0.00001 0.00004 0.00003 2.04756 R27 2.63875 -0.00004 0.00013 -0.00018 -0.00005 2.63870 R28 2.61804 0.00002 -0.00007 0.00014 0.00007 2.61811 R29 2.06017 0.00001 -0.00002 0.00004 0.00001 2.06018 R30 2.58830 0.00004 -0.00014 0.00016 0.00002 2.58832 R31 2.61000 0.00002 0.00000 -0.00003 -0.00003 2.60998 R32 2.05071 0.00000 -0.00001 0.00002 0.00001 2.05071 R33 2.65752 0.00003 -0.00009 0.00015 0.00006 2.65758 R34 2.04416 0.00001 -0.00001 0.00003 0.00001 2.04418 R35 2.78025 -0.00003 0.00006 -0.00011 -0.00004 2.78021 R36 2.64895 -0.00001 0.00004 -0.00005 -0.00002 2.64894 R37 2.65044 -0.00002 0.00004 -0.00007 -0.00004 2.65040 R38 2.61950 0.00002 0.00000 0.00004 0.00004 2.61954 R39 2.04935 0.00001 -0.00005 0.00004 -0.00001 2.04934 R40 2.64877 -0.00002 0.00003 -0.00006 -0.00003 2.64875 R41 2.04909 0.00000 -0.00003 0.00002 -0.00001 2.04909 R42 2.65037 -0.00001 0.00004 -0.00004 -0.00000 2.65036 R43 2.70207 0.00002 -0.00008 0.00009 0.00001 2.70208 R44 2.61742 0.00002 -0.00003 0.00006 0.00003 2.61745 R45 2.04945 0.00000 -0.00002 0.00001 -0.00001 2.04944 R46 2.04865 0.00001 -0.00002 0.00003 0.00001 2.04865 A1 1.55395 0.00000 -0.00000 0.00001 0.00000 1.55396 A2 1.90740 -0.00002 0.00008 -0.00015 -0.00007 1.90733 A3 1.78754 0.00005 -0.00020 0.00031 0.00010 1.78764 A4 1.78553 0.00006 -0.00021 0.00037 0.00016 1.78569 A5 1.91559 -0.00002 0.00009 -0.00016 -0.00007 1.91552 A6 2.11307 0.00003 -0.00010 0.00019 0.00009 2.11316 A7 2.25403 -0.00001 0.00001 -0.00003 -0.00002 2.25401 A8 1.95777 -0.00000 0.00005 -0.00004 0.00001 1.95779 A9 2.01062 -0.00007 0.00025 -0.00042 -0.00017 2.01044 A10 2.15136 0.00003 -0.00013 0.00018 0.00006 2.15142 A11 2.12119 0.00004 -0.00012 0.00024 0.00011 2.12130 A12 1.92549 -0.00002 0.00007 -0.00009 -0.00002 1.92547 A13 2.21611 0.00001 0.00003 0.00005 0.00008 2.21619 A14 2.14158 0.00000 -0.00010 0.00003 -0.00007 2.14152 A15 1.95787 0.00000 -0.00002 0.00002 -0.00000 1.95787 A16 1.87878 -0.00000 0.00002 -0.00008 -0.00007 1.87871 A17 1.90756 -0.00000 0.00005 -0.00003 0.00003 1.90759 A18 1.92140 -0.00000 0.00010 -0.00005 0.00005 1.92145 A19 1.88459 0.00001 -0.00003 0.00008 0.00005 1.88464 A20 1.91354 -0.00000 -0.00012 0.00006 -0.00006 1.91348 A21 1.83575 0.00000 -0.00010 0.00003 -0.00007 1.83568 A22 1.95580 -0.00003 0.00014 -0.00026 -0.00012 1.95568 A23 1.95664 0.00002 -0.00029 0.00017 -0.00011 1.95653 A24 1.93366 0.00001 0.00010 0.00003 0.00013 1.93379 A25 1.93151 -0.00001 -0.00000 0.00001 0.00001 1.93152 A26 1.85236 0.00001 0.00015 0.00001 0.00017 1.85253 A27 2.09257 -0.00004 0.00013 -0.00011 0.00002 2.09259 A28 2.12999 0.00004 -0.00006 0.00016 0.00010 2.13009 A29 2.05939 -0.00000 -0.00007 -0.00003 -0.00010 2.05929 A30 2.07375 0.00001 0.00016 -0.00009 0.00006 2.07382 A31 2.13686 -0.00000 -0.00007 0.00008 0.00002 2.13688 A32 2.07118 -0.00000 -0.00008 0.00001 -0.00007 2.07111 A33 2.06368 0.00000 -0.00005 0.00003 -0.00002 2.06366 A34 2.08975 -0.00001 0.00015 -0.00009 0.00006 2.08981 A35 2.12869 0.00000 -0.00011 0.00008 -0.00003 2.12865 A36 2.07767 0.00001 -0.00011 0.00019 0.00008 2.07775 A37 2.06188 -0.00001 0.00000 -0.00009 -0.00009 2.06179 A38 2.14244 -0.00000 0.00011 -0.00009 0.00001 2.14246 A39 2.07292 -0.00002 0.00023 -0.00036 -0.00013 2.07279 A40 2.04654 0.00001 0.00007 -0.00012 -0.00004 2.04649 A41 2.08576 -0.00001 0.00004 -0.00010 -0.00006 2.08570 A42 2.15028 -0.00000 -0.00013 0.00024 0.00011 2.15039 A43 2.22981 0.00004 0.00004 -0.00001 0.00003 2.22984 A44 2.04146 -0.00001 -0.00003 0.00003 0.00001 2.04147 A45 2.01191 -0.00003 -0.00001 -0.00003 -0.00004 2.01187 A46 1.96695 0.00000 -0.00004 0.00004 -0.00000 1.96694 A47 2.19055 0.00003 0.00002 0.00001 0.00004 2.19058 A48 2.12436 -0.00003 0.00002 -0.00005 -0.00002 2.12433 A49 1.95056 0.00000 0.00005 -0.00000 0.00005 1.95061 A50 2.09884 -0.00001 -0.00006 -0.00001 -0.00006 2.09878 A51 2.23375 0.00001 0.00000 0.00001 0.00001 2.23376 A52 1.99549 -0.00001 -0.00006 -0.00001 -0.00007 1.99542 A53 2.10041 -0.00002 0.00003 -0.00004 -0.00001 2.10040 A54 2.18723 0.00002 0.00002 0.00005 0.00007 2.18731 A55 2.12218 0.00000 -0.00002 0.00003 0.00001 2.12219 A56 2.08033 -0.00000 0.00002 -0.00003 -0.00001 2.08032 A57 2.08067 0.00000 0.00000 0.00000 0.00000 2.08068 A58 2.10484 -0.00000 0.00000 -0.00001 -0.00001 2.10483 A59 2.10935 -0.00000 0.00004 -0.00002 0.00003 2.10938 A60 2.06898 0.00000 -0.00004 0.00002 -0.00002 2.06896 A61 2.08928 0.00001 -0.00004 0.00004 0.00000 2.08928 A62 2.09892 -0.00000 -0.00002 0.00001 -0.00001 2.09892 A63 2.09498 -0.00000 0.00006 -0.00005 0.00001 2.09499 A64 2.09722 -0.00001 0.00006 -0.00006 0.00000 2.09723 A65 2.09238 0.00001 -0.00004 0.00004 0.00000 2.09238 A66 2.09358 0.00000 -0.00002 0.00002 -0.00000 2.09358 A67 2.08835 0.00000 -0.00005 0.00004 -0.00001 2.08834 A68 2.09445 -0.00000 0.00006 -0.00005 0.00001 2.09446 A69 2.10038 0.00000 -0.00002 0.00002 0.00000 2.10039 A70 2.10601 0.00000 0.00002 -0.00001 0.00001 2.10602 A71 2.07960 0.00000 0.00002 -0.00001 0.00001 2.07961 A72 2.09757 -0.00000 -0.00004 0.00002 -0.00002 2.09755 A73 3.14192 -0.00000 -0.00018 0.00015 -0.00003 3.14189 A74 3.14228 -0.00006 0.00018 -0.00211 -0.00193 3.14035 D1 -0.00657 -0.00002 -0.00012 -0.00006 -0.00018 -0.00675 D2 3.08003 -0.00001 -0.00008 0.00015 0.00007 3.08010 D3 0.00102 0.00002 0.00004 0.00021 0.00025 0.00127 D4 3.13494 0.00000 0.00007 0.00005 0.00012 3.13506 D5 -2.88640 0.00001 0.00130 0.00020 0.00150 -2.88490 D6 -0.78415 0.00001 0.00143 0.00011 0.00154 -0.78261 D7 1.29667 0.00001 0.00152 0.00007 0.00159 1.29827 D8 0.00185 0.00002 0.00004 0.00007 0.00011 0.00196 D9 3.13614 -0.00000 0.00007 -0.00008 -0.00000 3.13614 D10 -0.00422 -0.00001 -0.00002 -0.00013 -0.00015 -0.00437 D11 3.13913 -0.00001 0.00012 -0.00010 0.00001 3.13915 D12 -0.00382 0.00001 0.00003 -0.00010 -0.00008 -0.00390 D13 -3.11467 0.00001 0.00012 -0.00003 0.00009 -3.11458 D14 0.00121 -0.00002 -0.00004 0.00002 -0.00002 0.00119 D15 -3.13322 0.00001 -0.00007 0.00017 0.00009 -3.13313 D16 0.00534 0.00001 -0.00000 0.00015 0.00015 0.00549 D17 -3.13793 -0.00000 -0.00013 0.00013 -0.00001 -3.13793 D18 3.11297 0.00000 -0.00011 0.00007 -0.00003 3.11294 D19 -0.03029 -0.00000 -0.00024 0.00005 -0.00019 -0.03048 D20 1.78157 -0.00001 -0.00000 -0.00016 -0.00017 1.78140 D21 -0.33478 -0.00000 -0.00013 -0.00006 -0.00019 -0.33497 D22 -2.41197 0.00000 -0.00002 -0.00007 -0.00009 -2.41206 D23 -1.32271 -0.00000 0.00011 -0.00007 0.00004 -1.32267 D24 2.84413 -0.00000 -0.00001 0.00003 0.00002 2.84415 D25 0.76694 0.00001 0.00009 0.00003 0.00012 0.76705 D26 0.01050 0.00001 0.00017 -0.00011 0.00006 0.01056 D27 -3.07847 -0.00000 0.00013 -0.00032 -0.00019 -3.07865 D28 -0.00989 0.00001 -0.00014 0.00028 0.00014 -0.00974 D29 -3.14109 -0.00000 -0.00014 0.00011 -0.00003 -3.14111 D30 1.14047 -0.00001 0.00041 0.00016 0.00057 1.14104 D31 -0.97631 0.00002 0.00025 0.00044 0.00068 -0.97562 D32 -3.02609 0.00001 0.00000 0.00039 0.00040 -3.02569 D33 -3.05104 -0.00002 0.00049 0.00003 0.00052 -3.05052 D34 1.11537 0.00001 0.00032 0.00031 0.00064 1.11600 D35 -0.93441 0.00000 0.00008 0.00027 0.00035 -0.93407 D36 -0.96253 -0.00002 0.00038 0.00012 0.00050 -0.96203 D37 -3.07931 0.00002 0.00022 0.00040 0.00062 -3.07869 D38 1.15409 0.00001 -0.00003 0.00036 0.00033 1.15442 D39 -0.04316 0.00002 -0.00033 0.00064 0.00031 -0.04286 D40 -3.13042 0.00001 -0.00033 0.00032 -0.00001 -3.13043 D41 2.00122 0.00000 -0.00031 0.00053 0.00022 2.00144 D42 -1.08604 0.00000 -0.00030 0.00021 -0.00009 -1.08613 D43 -2.18430 -0.00000 -0.00017 0.00057 0.00040 -2.18390 D44 1.01162 -0.00000 -0.00016 0.00025 0.00009 1.01171 D45 0.11393 0.00001 0.00002 -0.00031 -0.00029 0.11364 D46 -3.02481 0.00001 -0.00008 -0.00024 -0.00033 -3.02513 D47 -1.92960 -0.00000 0.00033 -0.00047 -0.00013 -1.92973 D48 1.21486 -0.00000 0.00023 -0.00040 -0.00017 1.21469 D49 2.25453 -0.00001 0.00013 -0.00052 -0.00039 2.25414 D50 -0.88420 -0.00001 0.00002 -0.00045 -0.00043 -0.88463 D51 -3.11108 -0.00000 -0.00019 -0.00011 -0.00030 -3.11139 D52 -0.02690 -0.00000 0.00004 -0.00014 -0.00010 -0.02700 D53 -0.02165 -0.00000 -0.00020 0.00021 0.00001 -0.02164 D54 3.06253 0.00000 0.00003 0.00018 0.00021 3.06274 D55 0.05256 -0.00000 0.00069 -0.00051 0.00018 0.05274 D56 -3.12703 0.00000 0.00035 0.00019 0.00054 -3.12649 D57 -3.03569 -0.00000 0.00069 -0.00082 -0.00013 -3.03582 D58 0.06791 0.00000 0.00035 -0.00012 0.00022 0.06813 D59 3.13946 -0.00001 0.00022 -0.00052 -0.00030 3.13916 D60 -0.05198 -0.00000 -0.00013 -0.00001 -0.00014 -0.05211 D61 0.05309 -0.00001 -0.00000 -0.00050 -0.00050 0.05259 D62 -3.13834 -0.00000 -0.00035 0.00001 -0.00033 -3.13868 D63 -3.11000 0.00001 -0.00004 0.00026 0.00023 -3.10977 D64 0.08261 0.00001 0.00002 0.00026 0.00028 0.08289 D65 0.08217 -0.00000 0.00032 -0.00026 0.00006 0.08223 D66 -3.00842 -0.00000 0.00038 -0.00026 0.00012 -3.00830 D67 -0.03636 0.00000 -0.00018 0.00033 0.00016 -0.03621 D68 3.05174 0.00000 -0.00024 0.00034 0.00009 3.05184 D69 3.06438 0.00000 -0.00051 0.00056 0.00006 3.06444 D70 -0.03840 -0.00001 -0.00016 -0.00015 -0.00031 -0.03871 D71 0.07608 -0.00001 -0.00024 -0.00017 -0.00041 0.07567 D72 -3.12515 0.00000 -0.00020 0.00007 -0.00014 -3.12529 D73 -3.06833 -0.00001 -0.00014 -0.00024 -0.00037 -3.06870 D74 0.01362 0.00000 -0.00010 0.00000 -0.00010 0.01352 D75 0.00478 -0.00002 0.00004 -0.00033 -0.00029 0.00450 D76 3.13539 -0.00001 0.00005 -0.00015 -0.00011 3.13528 D77 -3.12840 -0.00000 0.00002 -0.00015 -0.00014 -3.12854 D78 0.00220 0.00000 0.00002 0.00002 0.00004 0.00224 D79 -3.06448 -0.00001 -0.00080 -0.00049 -0.00128 -3.06576 D80 0.07679 -0.00001 -0.00079 -0.00048 -0.00127 0.07552 D81 0.08872 -0.00001 -0.00080 -0.00067 -0.00147 0.08725 D82 -3.05319 -0.00001 -0.00079 -0.00066 -0.00146 -3.05465 D83 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13893 D84 0.00906 -0.00000 -0.00007 -0.00004 -0.00011 0.00896 D85 0.00298 0.00000 -0.00001 -0.00001 -0.00001 0.00297 D86 -3.13221 -0.00000 -0.00007 -0.00005 -0.00012 -3.13233 D87 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D88 -0.00100 -0.00000 0.00002 -0.00001 0.00000 -0.00100 D89 -0.00272 -0.00000 0.00001 -0.00000 0.00001 -0.00271 D90 3.14028 0.00000 0.00002 -0.00000 0.00002 3.14029 D91 -0.00104 -0.00000 0.00001 -0.00002 -0.00001 -0.00106 D92 -3.14064 -0.00000 -0.00003 0.00001 -0.00002 -3.14065 D93 3.13429 0.00000 0.00007 0.00002 0.00009 3.13438 D94 -0.00530 0.00000 0.00004 0.00005 0.00009 -0.00521 D95 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14109 0.00000 -0.00003 0.00010 0.00007 3.14116 D97 3.13841 0.00000 0.00002 0.00003 0.00005 3.13846 D98 -0.00250 0.00000 0.00001 0.00007 0.00008 -0.00242 D99 0.00144 -0.00000 0.00001 -0.00006 -0.00005 0.00139 D100 -3.14103 -0.00000 0.00002 -0.00002 0.00000 -3.14103 D101 -3.14083 -0.00000 0.00003 -0.00011 -0.00008 -3.14091 D102 -0.00012 -0.00000 0.00004 -0.00006 -0.00003 -0.00015 D103 0.00053 0.00000 -0.00001 0.00004 0.00003 0.00055 D104 3.14070 0.00000 -0.00002 0.00004 0.00001 3.14072 D105 -3.14018 -0.00000 -0.00002 -0.00001 -0.00003 -3.14021 D106 -0.00001 -0.00000 -0.00003 -0.00001 -0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007181 0.000006 NO RMS Displacement 0.001272 0.000004 NO Predicted change in Energy=-2.213022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181659 5.355170 7.720243 2 9 0 -0.339294 7.437023 1.427848 3 9 0 2.937276 10.161966 4.812493 4 8 0 2.698435 5.929608 5.036451 5 1 0 1.751748 5.740810 4.978832 6 7 0 5.192712 6.066901 1.654833 7 7 0 4.922129 8.134669 2.533649 8 7 0 4.745294 7.187166 3.482373 9 7 0 1.868065 7.727864 8.747011 10 7 0 -0.078211 9.142083 15.960942 11 6 0 5.188160 7.412300 1.460271 12 6 0 4.906107 5.964660 2.940290 13 6 0 4.396193 7.544354 4.834960 14 6 0 2.890219 7.321660 5.128983 15 6 0 2.003116 8.105756 4.107310 16 6 0 1.189348 7.406449 3.210146 17 6 0 0.439108 8.123290 2.289266 18 6 0 0.426296 9.519477 2.272924 19 6 0 1.259748 10.209973 3.137812 20 6 0 2.038367 9.498245 4.011435 21 6 0 2.536605 7.844420 6.466635 22 6 0 2.185984 7.123064 7.591028 23 6 0 1.759091 5.503216 9.342849 24 6 0 1.635300 6.849924 9.728621 25 6 0 1.270804 7.319193 11.074512 26 6 0 1.108915 6.427838 12.144186 27 6 0 0.762058 6.892297 13.403363 28 6 0 0.572702 8.265754 13.609275 29 6 0 0.734711 9.166573 12.546581 30 6 0 1.081128 8.691649 11.292414 31 6 0 0.214343 8.748941 14.906450 32 1 0 5.392605 7.874252 0.503642 33 1 0 4.807278 5.054449 3.513605 34 1 0 1.162057 6.323917 3.172756 35 1 0 -0.279384 10.019317 1.609060 36 1 0 2.547791 8.922227 6.592528 37 1 0 1.610139 4.620383 9.949944 38 1 0 1.257389 5.362295 12.007676 39 1 0 0.639109 6.197984 14.227124 40 1 0 0.588076 10.228797 12.708910 41 1 0 1.207774 9.380250 10.464728 42 1 0 4.653607 8.591753 4.976240 43 1 0 4.970443 6.928083 5.530801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091089 0.000000 3 F 5.668444 5.442154 0.000000 4 O 2.792808 4.951981 4.245003 0.000000 5 H 2.801584 4.456353 4.580367 0.967047 0.000000 6 N 6.808980 5.703669 5.641574 4.204237 4.795366 7 N 6.491267 5.421445 3.639052 4.008880 4.664846 8 N 5.280907 5.489675 3.726604 2.861161 3.645909 9 N 2.604279 7.650305 4.748526 4.206126 4.261582 10 N 9.346489 14.635103 11.594018 11.720677 11.641484 11 C 7.242796 5.527604 4.885134 4.602843 5.194524 12 C 5.535526 5.654163 4.999881 3.044492 3.762412 13 C 4.245180 5.834790 2.996804 2.351677 3.204147 14 C 3.329230 4.913396 2.858271 1.408244 1.953905 15 C 4.544325 3.621271 2.365995 2.466250 2.532925 16 C 5.053059 2.348247 3.635332 2.791737 2.493772 17 C 6.339912 1.348671 4.094351 4.178975 3.825311 18 C 7.077855 2.374215 3.628666 5.068220 4.832917 19 C 6.739266 3.629072 2.370857 4.898589 4.858481 20 C 5.562451 4.071465 1.374866 3.771143 3.890543 21 C 2.809606 5.816024 2.875368 2.395437 2.693461 22 C 1.772615 6.667863 4.185645 2.865800 2.987098 23 C 1.683250 8.413684 6.604256 4.428233 4.370486 24 C 2.562494 8.552575 6.069026 4.898336 4.878953 25 C 3.992263 9.780819 7.076112 6.358243 6.315054 26 C 4.676822 10.860739 8.428543 7.300322 7.226862 27 C 6.056061 12.038383 9.445917 8.641848 8.560264 28 C 6.763205 12.243598 9.304311 9.136172 9.069181 29 C 6.317751 11.303586 8.102976 8.410482 8.369052 30 C 5.010356 10.044967 6.899022 7.027206 7.001321 31 C 8.187160 13.553611 10.549833 10.561072 10.486661 32 H 8.290674 5.822369 5.461544 5.620191 6.150995 33 H 4.967909 6.042702 5.592025 2.744482 3.457491 34 H 4.760010 2.556905 4.535500 2.447304 1.987376 35 H 8.072023 2.589337 4.541941 6.110657 5.812614 36 H 3.758948 6.100410 2.203900 3.376364 3.655011 37 H 2.416218 9.184763 7.672277 5.200083 5.097780 38 H 4.385933 10.898929 8.810762 7.141179 7.056366 39 H 6.740125 12.896277 10.470434 9.422384 9.326193 40 H 7.153918 11.658318 8.238726 9.044516 9.013893 41 H 4.968090 9.372020 5.962384 6.602666 6.605792 42 H 4.910758 6.233261 2.331989 3.303534 4.068005 43 H 3.878792 6.729528 3.886866 2.530485 3.474807 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189767 1.352445 0.000000 9 N 8.006939 6.935320 6.023888 0.000000 10 N 15.553268 14.363512 13.520451 7.604525 0.000000 11 C 1.359402 1.320882 2.082237 8.013688 15.524055 12 C 1.320983 2.207839 1.346936 6.786501 14.299539 13 C 3.595903 2.433333 1.441855 4.661465 12.097955 14 C 4.352656 3.394908 2.484093 3.781525 11.377911 15 C 4.510554 3.316305 2.958698 4.657024 12.079507 16 C 4.498924 3.862849 3.573087 5.587561 12.930659 17 C 5.218045 4.489691 4.565422 6.625765 13.719340 18 C 5.917857 4.711494 5.055312 6.870399 13.702511 19 C 5.901905 4.252639 4.626567 6.163930 12.936893 20 C 5.222795 3.515576 3.598395 5.058551 12.140737 21 C 5.776497 4.609050 3.770426 2.379212 9.932928 22 C 6.737530 5.838400 4.840995 1.342815 8.902723 23 C 8.438785 7.955788 6.789571 2.305636 7.772785 24 C 8.857446 8.013827 6.985800 1.337353 6.857984 25 C 10.280075 9.324350 8.350454 2.437415 5.387019 26 C 11.262069 10.479327 9.424799 3.715800 4.831565 27 C 12.583320 11.704715 10.694819 4.858295 3.508390 28 C 13.003390 11.899756 11.005818 5.060524 2.592678 29 C 12.170124 10.902206 10.107556 4.217950 3.509887 30 C 10.801732 9.580161 8.757073 2.833236 4.831367 31 C 14.407736 13.252426 12.388632 6.458799 1.162800 32 H 2.152142 2.100022 3.124729 8.966434 16.445831 33 H 2.151430 3.234387 2.133846 6.570743 13.982595 34 H 4.314664 4.222016 3.698737 5.791532 13.153632 35 H 6.750371 5.609144 6.064467 7.798246 14.380074 36 H 6.287235 4.767832 4.184796 2.555451 9.731979 37 H 9.150743 8.849910 7.631975 3.342156 7.708982 38 H 11.097955 10.529651 9.390231 4.074405 5.630182 39 H 13.372172 12.602871 11.545082 5.820867 3.491188 40 H 12.677408 11.256346 10.567070 4.856921 3.492936 41 H 10.221168 8.845898 8.128773 2.473240 5.649677 42 H 4.206811 2.499456 2.052538 4.766997 11.973163 43 H 3.976704 3.231270 2.076987 4.539648 11.797395 11 12 13 14 15 11 C 0.000000 12 C 2.089419 0.000000 13 C 3.468887 2.518972 0.000000 14 C 4.329919 3.270418 1.550485 0.000000 15 C 4.199071 3.791251 2.563487 1.563832 0.000000 16 C 4.364928 3.995733 3.597624 2.565558 1.398625 17 C 4.873011 5.003759 4.740702 3.835955 2.398273 18 C 5.270289 5.757674 5.121057 4.365591 2.801775 19 C 5.106226 5.599789 4.452317 3.868533 2.433157 20 C 4.558596 4.675202 3.170998 2.590770 1.396231 21 C 5.681650 4.645766 2.492082 1.479065 2.432965 22 C 6.832489 5.510929 3.557868 2.568473 3.624282 23 C 8.805575 7.149084 5.607283 4.726823 5.851806 24 C 9.016911 7.587048 5.661509 4.791036 5.771615 25 C 10.382099 9.011978 6.982175 6.162128 7.049600 26 C 11.478478 9.967191 8.091823 7.292807 8.258715 27 C 12.747479 11.292012 9.330040 8.554460 9.456707 28 C 13.024175 11.743112 9.598339 8.841807 9.610360 29 C 12.075469 10.951420 8.689485 7.941705 8.599737 30 C 10.731985 9.582532 7.348787 6.567919 7.267672 31 C 14.398792 13.151192 10.971500 10.237007 10.965164 32 H 1.081820 3.133764 4.456678 5.287823 4.952640 33 H 3.149716 1.080250 2.848613 3.380061 4.186441 34 H 4.508513 3.768424 3.835626 2.794434 2.180762 35 H 6.059101 6.715782 6.196200 5.451017 3.887515 36 H 5.965860 5.258107 2.898994 2.195685 2.672003 37 H 9.626608 7.861662 6.517267 5.672492 6.814589 38 H 11.441208 9.792521 8.127812 7.336325 8.396337 39 H 13.607386 12.068733 10.204957 9.439614 10.388009 40 H 12.474987 11.500182 9.149158 8.438400 8.972021 41 H 10.039748 9.053236 6.725386 5.961425 6.532509 42 H 3.746852 3.333237 1.087781 2.178533 2.831313 43 H 4.105008 2.764611 1.092588 2.154923 3.495464 16 17 18 19 20 16 C 0.000000 17 C 1.387350 0.000000 18 C 2.434239 1.396341 0.000000 19 C 2.805340 2.397441 1.385445 0.000000 20 C 2.395518 2.722865 2.371000 1.369679 0.000000 21 C 3.551287 4.682699 4.984619 4.278699 3.001897 22 C 4.501747 5.671042 6.092744 5.497096 4.298461 23 C 6.446469 7.639384 8.239572 7.804191 6.668001 24 C 6.557370 7.641750 8.010969 7.407411 6.313659 25 C 7.865272 8.861085 9.111662 8.446771 7.431317 26 C 8.987837 10.022108 10.366582 9.769446 8.742592 27 C 10.215116 11.186724 11.441218 10.799824 9.829966 28 C 10.452777 11.321694 11.406407 10.672561 9.787019 29 C 9.511769 10.314472 10.284342 9.480996 8.640500 30 C 8.184529 9.043888 9.081042 8.296672 7.387799 31 C 11.813401 12.634686 12.658777 11.904971 11.072032 32 H 5.021093 5.271395 5.522802 5.429084 5.117897 33 H 4.325901 5.477016 6.377207 6.269420 5.259471 34 H 1.083522 2.130952 3.400389 3.887441 3.398185 35 H 3.398194 2.138651 1.090202 2.177695 3.378593 36 H 3.947589 4.858282 4.849374 3.905433 2.693205 37 H 7.305074 8.504567 9.183640 8.818811 7.696935 38 H 9.032150 10.136083 10.617828 10.108139 9.036365 39 H 11.096709 12.093769 12.408888 11.809068 10.826354 40 H 9.927421 10.631290 10.461315 9.594656 8.847775 41 H 7.518324 8.307164 8.230173 7.373930 6.507596 42 H 4.065111 5.020089 5.102817 4.185300 2.931221 43 H 4.462170 5.698164 6.162658 5.501496 4.184648 21 22 23 24 25 21 C 0.000000 22 C 1.381141 0.000000 23 C 3.789245 2.423844 0.000000 24 C 3.527311 2.224221 1.406331 0.000000 25 C 4.807353 3.607032 2.556336 1.471222 0.000000 26 C 6.023254 4.730186 3.020785 2.508026 1.401758 27 C 7.223140 5.988660 4.405836 3.777311 2.421696 28 C 7.419687 6.334644 5.219342 4.265345 2.794343 29 C 6.477704 5.553343 4.973272 3.757502 2.422229 30 C 5.111199 4.169104 3.798229 2.478812 1.402531 31 C 8.800088 7.748951 6.623793 5.695200 4.224221 32 H 6.611725 7.815225 9.846614 10.013332 11.359604 33 H 4.654061 5.270269 6.593400 7.204970 8.648875 34 H 3.879556 4.605236 6.253004 6.593937 7.964932 35 H 6.021296 7.088742 9.184881 8.924031 9.964363 36 H 1.085192 2.089233 4.458245 3.868095 4.928346 37 H 4.835927 3.487046 1.081732 2.240640 2.943361 38 H 6.204875 4.844520 2.715302 2.747717 2.168047 39 H 8.156987 6.876508 5.058972 4.653381 3.405159 40 H 6.960461 6.196096 5.918848 4.625536 3.406343 41 H 4.484341 3.782847 4.073568 2.669679 2.150294 42 H 2.694713 3.883726 6.081493 5.893154 7.088842 43 H 2.763878 3.469260 5.184085 5.361993 6.676303 26 27 28 29 30 26 C 0.000000 27 C 1.386203 0.000000 28 C 2.410798 1.401656 0.000000 29 C 2.793316 2.430463 1.402512 0.000000 30 C 2.418910 2.792056 2.409923 1.385096 0.000000 31 C 3.717241 2.450793 1.429879 2.452383 3.716968 32 H 12.487769 13.740778 13.969336 12.976842 11.647084 33 H 9.489522 10.841993 11.409061 10.728002 9.360732 34 H 8.972189 10.254188 10.631980 9.804688 8.458225 35 H 11.216727 12.246160 12.157557 11.017482 9.868184 36 H 6.254059 7.327819 7.318926 6.228781 4.928814 37 H 2.886662 4.219827 5.268369 5.308176 4.319408 38 H 1.084464 2.129367 3.385852 3.877646 3.409878 39 H 2.147599 1.084329 2.159125 3.412606 3.876372 40 H 3.877818 3.412443 2.159730 1.084515 2.147646 41 H 3.398101 3.876099 3.396115 2.145590 1.084101 42 H 8.284130 9.436562 9.554546 8.543899 7.257178 43 H 7.674536 8.926870 9.294688 8.495494 7.171688 31 32 33 34 35 31 C 0.000000 32 H 15.330373 0.000000 33 H 12.827363 4.165786 0.000000 34 H 12.019088 5.236911 3.874967 0.000000 35 H 13.367057 6.163984 7.358759 4.263669 0.000000 36 H 8.636916 6.801892 5.435509 4.512905 5.833650 37 H 6.600014 10.683039 7.199762 7.002362 10.113808 38 H 4.578232 12.480093 9.211174 8.887610 11.496988 39 H 2.673816 14.619834 11.552524 11.067447 13.215965 40 H 2.675600 13.326512 11.363502 10.320648 11.135665 41 H 4.595036 10.908898 8.943551 7.906714 9.002383 42 H 10.878458 4.589669 3.830853 4.537241 6.140866 43 H 10.669526 5.132815 2.757936 4.519867 7.245444 36 37 38 39 40 36 H 0.000000 37 H 5.536903 0.000000 38 H 6.607729 2.215655 0.000000 39 H 8.327762 4.661115 2.450836 0.000000 40 H 6.554216 6.333310 4.962112 4.307555 0.000000 41 H 4.123029 4.804502 4.304314 4.960425 2.477985 42 H 2.675081 7.054941 8.450135 10.364611 8.888342 43 H 3.312568 6.012149 7.628130 9.742665 9.034660 41 42 43 41 H 0.000000 42 H 6.528322 0.000000 43 H 6.671913 1.782055 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): 0.3150596 0.0583472 0.0551681 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 2801.5252278797 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.001583 -0.001000 0.000571 Rot= 1.000000 0.000019 -0.000003 -0.000061 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 3.22D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3343 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1712 223. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54737971 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012140 0.000013024 -0.000007079 2 9 -0.000005919 0.000002983 -0.000009360 3 9 -0.000005805 -0.000017500 -0.000007643 4 8 0.000039652 0.000036697 -0.000012872 5 1 -0.000030660 -0.000002361 -0.000002276 6 7 0.000014687 0.000013411 -0.000007561 7 7 0.000019987 0.000009323 0.000012241 8 7 -0.000003522 0.000000230 -0.000021817 9 7 -0.000015858 0.000007496 0.000021033 10 7 0.000042714 -0.000002766 -0.000009397 11 6 -0.000031704 -0.000020287 -0.000000284 12 6 -0.000005225 0.000003012 0.000021980 13 6 -0.000017001 0.000013169 -0.000002539 14 6 -0.000013853 -0.000074819 0.000023312 15 6 0.000004382 0.000047513 0.000009829 16 6 -0.000005413 -0.000020761 -0.000002171 17 6 0.000004098 0.000034364 0.000020391 18 6 -0.000002938 -0.000041327 -0.000007052 19 6 -0.000020862 0.000022959 -0.000026946 20 6 0.000032091 -0.000022286 0.000041971 21 6 0.000013474 0.000019653 -0.000023966 22 6 0.000009095 -0.000033287 0.000004774 23 6 0.000021468 -0.000015208 0.000006729 24 6 -0.000014180 0.000024716 -0.000004615 25 6 0.000008593 0.000003571 -0.000009743 26 6 -0.000009163 0.000011529 -0.000000474 27 6 0.000008005 0.000011859 -0.000014171 28 6 0.000035152 -0.000000958 -0.000006333 29 6 0.000006054 -0.000015032 0.000008698 30 6 0.000005554 -0.000007683 -0.000003474 31 6 -0.000074344 0.000005243 0.000019789 32 1 0.000000423 0.000000658 -0.000003742 33 1 -0.000003546 -0.000010658 -0.000003580 34 1 -0.000006542 -0.000002401 -0.000013959 35 1 -0.000002850 0.000009151 -0.000000538 36 1 0.000002976 0.000005692 0.000007257 37 1 0.000002122 -0.000005772 0.000000889 38 1 -0.000001404 -0.000008746 -0.000002893 39 1 0.000001954 -0.000002857 0.000006276 40 1 0.000002816 0.000004431 0.000004228 41 1 0.000001758 0.000001741 -0.000002341 42 1 -0.000001084 0.000012138 -0.000001388 43 1 0.000006956 -0.000009852 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074819 RMS 0.000018177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062870 RMS 0.000009748 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= -1.56D-07 DEPred=-2.21D-07 R= 7.06D-01 Trust test= 7.06D-01 RLast= 4.95D-03 DXMaxT set to 1.36D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00354 0.00873 0.01143 0.01180 Eigenvalues --- 0.01313 0.01465 0.01559 0.01702 0.01749 Eigenvalues --- 0.01785 0.01828 0.01979 0.02018 0.02052 Eigenvalues --- 0.02064 0.02067 0.02120 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02184 0.02202 0.02206 Eigenvalues --- 0.02233 0.02281 0.02292 0.02329 0.02383 Eigenvalues --- 0.02446 0.02503 0.02510 0.03272 0.03845 Eigenvalues --- 0.04520 0.05508 0.06307 0.07054 0.07460 Eigenvalues --- 0.07944 0.08461 0.09385 0.11837 0.12925 Eigenvalues --- 0.15774 0.15875 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16049 0.16209 Eigenvalues --- 0.16236 0.17688 0.20303 0.22034 0.22147 Eigenvalues --- 0.22950 0.23112 0.23228 0.23569 0.23729 Eigenvalues --- 0.23832 0.24022 0.24506 0.24863 0.24983 Eigenvalues --- 0.25023 0.25145 0.25188 0.25841 0.25999 Eigenvalues --- 0.27101 0.27897 0.30192 0.32479 0.34174 Eigenvalues --- 0.34352 0.34401 0.34957 0.35109 0.35307 Eigenvalues --- 0.35357 0.35380 0.35440 0.35519 0.35620 Eigenvalues --- 0.35787 0.35869 0.36037 0.36125 0.37664 Eigenvalues --- 0.39713 0.41040 0.41598 0.42076 0.42359 Eigenvalues --- 0.43205 0.44263 0.44379 0.45383 0.45604 Eigenvalues --- 0.46481 0.46609 0.46701 0.46835 0.48081 Eigenvalues --- 0.48786 0.49457 0.51481 0.52033 0.52580 Eigenvalues --- 0.53720 0.54003 0.54469 0.55822 0.56758 Eigenvalues --- 0.59700 0.64900 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.21251490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00511 0.30855 -0.14109 -0.15978 -0.01672 RFO-DIIS coefs: 0.00213 0.00304 -0.00123 Iteration 1 RMS(Cart)= 0.00073915 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34976 -0.00001 0.00002 -0.00007 -0.00005 3.34971 R2 3.18088 0.00001 -0.00005 -0.00001 -0.00006 3.18082 R3 2.54862 0.00001 -0.00002 0.00004 0.00002 2.54864 R4 2.59812 -0.00002 -0.00005 0.00005 -0.00000 2.59812 R5 1.82745 0.00003 -0.00007 0.00008 0.00001 1.82746 R6 2.66120 -0.00003 0.00017 -0.00019 -0.00002 2.66118 R7 2.56890 -0.00001 0.00004 -0.00004 0.00000 2.56890 R8 2.49630 0.00001 -0.00002 0.00006 0.00004 2.49634 R9 2.55575 -0.00000 -0.00001 0.00002 0.00002 2.55577 R10 2.49611 0.00000 -0.00002 0.00002 -0.00000 2.49611 R11 2.54534 -0.00000 -0.00000 -0.00003 -0.00003 2.54531 R12 2.72471 -0.00000 0.00001 0.00001 0.00002 2.72473 R13 2.53755 0.00001 -0.00002 0.00004 0.00002 2.53757 R14 2.52723 -0.00002 0.00006 -0.00009 -0.00003 2.52721 R15 2.19737 -0.00002 0.00002 -0.00002 -0.00000 2.19737 R16 2.04434 0.00000 -0.00002 0.00003 0.00001 2.04436 R17 2.04138 0.00001 -0.00002 0.00003 0.00001 2.04139 R18 2.92999 -0.00000 -0.00001 0.00002 0.00001 2.93000 R19 2.05561 0.00001 -0.00001 0.00002 0.00001 2.05562 R20 2.06469 0.00001 -0.00003 0.00005 0.00001 2.06471 R21 2.95522 0.00000 -0.00009 -0.00001 -0.00009 2.95512 R22 2.79503 -0.00000 -0.00002 0.00002 0.00000 2.79503 R23 2.64302 0.00003 -0.00005 0.00006 0.00002 2.64303 R24 2.63849 -0.00003 0.00006 -0.00005 0.00001 2.63851 R25 2.62171 0.00000 0.00001 0.00000 0.00001 2.62172 R26 2.04756 0.00000 -0.00001 0.00002 0.00002 2.04758 R27 2.63870 -0.00003 0.00006 -0.00011 -0.00005 2.63865 R28 2.61811 0.00000 -0.00001 0.00005 0.00004 2.61815 R29 2.06018 0.00001 -0.00001 0.00003 0.00001 2.06020 R30 2.58832 0.00004 -0.00007 0.00011 0.00005 2.58837 R31 2.60998 0.00001 -0.00002 0.00001 -0.00001 2.60997 R32 2.05071 0.00001 -0.00000 0.00001 0.00001 2.05073 R33 2.65758 0.00002 -0.00003 0.00008 0.00006 2.65764 R34 2.04418 0.00000 -0.00001 0.00002 0.00001 2.04419 R35 2.78021 -0.00001 0.00003 -0.00006 -0.00004 2.78017 R36 2.64894 -0.00001 0.00002 -0.00003 -0.00001 2.64893 R37 2.65040 -0.00001 0.00001 -0.00003 -0.00002 2.65038 R38 2.61954 -0.00000 0.00001 0.00000 0.00001 2.61956 R39 2.04934 0.00001 -0.00003 0.00004 0.00001 2.04935 R40 2.64875 -0.00001 0.00001 -0.00002 -0.00002 2.64873 R41 2.04909 0.00001 -0.00002 0.00002 0.00000 2.04909 R42 2.65036 -0.00001 0.00002 -0.00003 -0.00001 2.65035 R43 2.70208 0.00002 -0.00004 0.00007 0.00003 2.70211 R44 2.61745 0.00001 -0.00001 0.00003 0.00002 2.61747 R45 2.04944 0.00000 -0.00002 0.00002 0.00000 2.04944 R46 2.04865 0.00000 -0.00001 0.00002 0.00001 2.04866 A1 1.55396 -0.00000 0.00000 0.00000 0.00000 1.55396 A2 1.90733 -0.00001 0.00003 -0.00006 -0.00003 1.90730 A3 1.78764 0.00000 -0.00008 0.00011 0.00003 1.78767 A4 1.78569 -0.00001 -0.00006 0.00009 0.00003 1.78572 A5 1.91552 0.00001 0.00002 -0.00002 0.00000 1.91552 A6 2.11316 0.00000 -0.00002 0.00006 0.00003 2.11319 A7 2.25401 -0.00001 -0.00000 -0.00004 -0.00004 2.25397 A8 1.95779 -0.00000 0.00002 -0.00003 -0.00001 1.95778 A9 2.01044 0.00001 0.00008 -0.00012 -0.00004 2.01040 A10 2.15142 -0.00000 -0.00005 0.00006 0.00001 2.15143 A11 2.12130 -0.00000 -0.00003 0.00007 0.00003 2.12134 A12 1.92547 -0.00001 0.00004 -0.00006 -0.00002 1.92545 A13 2.21619 -0.00000 0.00004 -0.00002 0.00002 2.21621 A14 2.14152 0.00001 -0.00007 0.00008 0.00000 2.14152 A15 1.95787 -0.00000 0.00000 -0.00002 -0.00002 1.95785 A16 1.87871 0.00000 -0.00001 0.00001 -0.00001 1.87871 A17 1.90759 -0.00001 0.00004 -0.00008 -0.00003 1.90755 A18 1.92145 -0.00000 0.00007 -0.00004 0.00003 1.92148 A19 1.88464 0.00000 -0.00002 0.00006 0.00003 1.88467 A20 1.91348 0.00000 -0.00008 0.00008 -0.00001 1.91347 A21 1.83568 0.00000 -0.00003 0.00003 -0.00000 1.83567 A22 1.95568 0.00000 0.00013 -0.00014 -0.00001 1.95567 A23 1.95653 0.00002 -0.00024 0.00029 0.00005 1.95659 A24 1.93379 -0.00000 0.00005 -0.00005 -0.00000 1.93378 A25 1.93152 -0.00001 -0.00001 -0.00003 -0.00005 1.93148 A26 1.85253 -0.00001 0.00010 -0.00009 0.00001 1.85254 A27 2.09259 0.00002 0.00012 -0.00009 0.00003 2.09262 A28 2.13009 -0.00002 -0.00006 0.00007 0.00001 2.13010 A29 2.05929 0.00000 -0.00006 0.00002 -0.00004 2.05925 A30 2.07382 -0.00001 0.00009 -0.00008 0.00000 2.07382 A31 2.13688 0.00002 -0.00003 0.00009 0.00006 2.13694 A32 2.07111 -0.00001 -0.00005 -0.00001 -0.00006 2.07105 A33 2.06366 0.00000 -0.00003 0.00003 -0.00000 2.06366 A34 2.08981 -0.00001 0.00009 -0.00009 0.00000 2.08981 A35 2.12865 0.00001 -0.00007 0.00008 0.00001 2.12867 A36 2.07775 0.00000 -0.00003 0.00008 0.00005 2.07779 A37 2.06179 0.00000 -0.00003 0.00000 -0.00003 2.06176 A38 2.14246 -0.00001 0.00006 -0.00007 -0.00002 2.14244 A39 2.07279 -0.00001 0.00006 -0.00015 -0.00009 2.07270 A40 2.04649 -0.00001 -0.00002 -0.00003 -0.00005 2.04645 A41 2.08570 0.00001 0.00003 -0.00005 -0.00002 2.08568 A42 2.15039 -0.00000 -0.00002 0.00008 0.00007 2.15046 A43 2.22984 0.00002 -0.00004 0.00008 0.00005 2.22989 A44 2.04147 -0.00001 0.00001 -0.00000 0.00000 2.04148 A45 2.01187 -0.00002 0.00003 -0.00008 -0.00005 2.01182 A46 1.96694 0.00001 -0.00002 0.00004 0.00002 1.96696 A47 2.19058 0.00002 -0.00002 0.00006 0.00004 2.19063 A48 2.12433 -0.00002 0.00004 -0.00009 -0.00005 2.12429 A49 1.95061 -0.00001 0.00004 -0.00003 0.00001 1.95063 A50 2.09878 0.00000 -0.00004 0.00001 -0.00003 2.09874 A51 2.23376 0.00001 0.00000 0.00002 0.00002 2.23378 A52 1.99542 0.00000 -0.00005 0.00003 -0.00002 1.99540 A53 2.10040 -0.00001 0.00003 -0.00005 -0.00002 2.10038 A54 2.18731 0.00001 0.00002 0.00003 0.00005 2.18736 A55 2.12219 0.00000 -0.00001 0.00001 0.00000 2.12219 A56 2.08032 0.00000 0.00000 -0.00000 -0.00000 2.08032 A57 2.08068 -0.00000 0.00000 -0.00000 0.00000 2.08068 A58 2.10483 0.00000 -0.00000 -0.00000 -0.00000 2.10482 A59 2.10938 -0.00000 0.00003 -0.00002 0.00001 2.10939 A60 2.06896 0.00000 -0.00003 0.00002 -0.00001 2.06895 A61 2.08928 0.00001 -0.00002 0.00003 0.00001 2.08929 A62 2.09892 -0.00000 -0.00001 0.00001 -0.00001 2.09891 A63 2.09499 -0.00000 0.00003 -0.00004 -0.00000 2.09498 A64 2.09723 -0.00001 0.00003 -0.00004 -0.00001 2.09722 A65 2.09238 0.00000 -0.00002 0.00003 0.00001 2.09239 A66 2.09358 0.00000 -0.00001 0.00001 -0.00000 2.09358 A67 2.08834 0.00000 -0.00003 0.00003 0.00000 2.08834 A68 2.09446 -0.00000 0.00003 -0.00004 -0.00000 2.09446 A69 2.10039 0.00000 -0.00001 0.00001 0.00000 2.10039 A70 2.10602 -0.00000 0.00001 -0.00001 0.00000 2.10602 A71 2.07961 0.00000 0.00001 -0.00001 0.00001 2.07962 A72 2.09755 0.00000 -0.00003 0.00002 -0.00001 2.09754 A73 3.14189 0.00000 -0.00006 0.00006 0.00000 3.14189 A74 3.14035 0.00006 0.00036 0.00103 0.00139 3.14174 D1 -0.00675 -0.00001 0.00013 -0.00037 -0.00024 -0.00700 D2 3.08010 -0.00000 0.00015 -0.00019 -0.00004 3.08006 D3 0.00127 0.00001 -0.00017 0.00047 0.00030 0.00157 D4 3.13506 0.00000 -0.00000 0.00013 0.00013 3.13518 D5 -2.88490 0.00000 0.00082 -0.00017 0.00065 -2.88425 D6 -0.78261 -0.00000 0.00093 -0.00030 0.00063 -0.78197 D7 1.29827 -0.00000 0.00098 -0.00030 0.00068 1.29894 D8 0.00196 0.00001 -0.00008 0.00036 0.00027 0.00223 D9 3.13614 -0.00000 0.00004 -0.00009 -0.00005 3.13608 D10 -0.00437 -0.00001 0.00006 -0.00020 -0.00014 -0.00451 D11 3.13915 -0.00001 0.00010 -0.00020 -0.00010 3.13905 D12 -0.00390 0.00001 -0.00002 0.00020 0.00017 -0.00373 D13 -3.11458 0.00001 0.00005 0.00016 0.00021 -3.11437 D14 0.00119 -0.00001 0.00007 -0.00035 -0.00028 0.00091 D15 -3.13313 0.00000 -0.00005 0.00009 0.00004 -3.13309 D16 0.00549 -0.00000 -0.00003 0.00001 -0.00002 0.00547 D17 -3.13793 -0.00000 -0.00006 0.00001 -0.00006 -3.13799 D18 3.11294 -0.00000 -0.00011 0.00005 -0.00005 3.11289 D19 -0.03048 -0.00000 -0.00014 0.00005 -0.00009 -0.03057 D20 1.78140 0.00000 -0.00003 0.00002 -0.00001 1.78139 D21 -0.33497 0.00000 -0.00011 0.00008 -0.00003 -0.33500 D22 -2.41206 0.00000 -0.00003 0.00002 -0.00000 -2.41206 D23 -1.32267 -0.00000 0.00006 -0.00003 0.00003 -1.32264 D24 2.84415 0.00000 -0.00002 0.00003 0.00001 2.84415 D25 0.76705 -0.00000 0.00006 -0.00002 0.00004 0.76709 D26 0.01056 0.00000 -0.00004 0.00016 0.00011 0.01068 D27 -3.07865 -0.00000 -0.00007 -0.00002 -0.00009 -3.07874 D28 -0.00974 0.00000 -0.00009 0.00021 0.00012 -0.00962 D29 -3.14111 0.00000 -0.00005 0.00002 -0.00002 -3.14114 D30 1.14104 -0.00001 0.00006 -0.00009 -0.00002 1.14102 D31 -0.97562 -0.00001 -0.00010 0.00009 -0.00001 -0.97563 D32 -3.02569 0.00001 -0.00024 0.00026 0.00001 -3.02568 D33 -3.05052 -0.00001 0.00010 -0.00012 -0.00002 -3.05054 D34 1.11600 -0.00001 -0.00007 0.00006 -0.00001 1.11599 D35 -0.93407 0.00001 -0.00021 0.00022 0.00001 -0.93406 D36 -0.96203 -0.00000 0.00003 -0.00002 0.00001 -0.96202 D37 -3.07869 -0.00000 -0.00014 0.00016 0.00002 -3.07867 D38 1.15442 0.00002 -0.00028 0.00033 0.00004 1.15447 D39 -0.04286 0.00000 0.00003 0.00005 0.00009 -0.04277 D40 -3.13043 0.00001 0.00002 0.00002 0.00004 -3.13039 D41 2.00144 0.00000 0.00011 -0.00004 0.00007 2.00152 D42 -1.08613 0.00001 0.00010 -0.00007 0.00003 -1.08610 D43 -2.18390 -0.00001 0.00018 -0.00016 0.00002 -2.18388 D44 1.01171 -0.00001 0.00017 -0.00019 -0.00002 1.01169 D45 0.11364 -0.00000 -0.00012 -0.00013 -0.00025 0.11339 D46 -3.02513 -0.00000 -0.00014 -0.00007 -0.00021 -3.02534 D47 -1.92973 -0.00001 0.00007 -0.00032 -0.00025 -1.92998 D48 1.21469 -0.00001 0.00005 -0.00026 -0.00021 1.21447 D49 2.25414 0.00000 -0.00004 -0.00019 -0.00023 2.25392 D50 -0.88463 0.00001 -0.00006 -0.00013 -0.00019 -0.88482 D51 -3.11139 0.00000 -0.00015 0.00006 -0.00009 -3.11148 D52 -0.02700 -0.00000 0.00002 -0.00007 -0.00005 -0.02705 D53 -0.02164 -0.00000 -0.00014 0.00009 -0.00005 -0.02169 D54 3.06274 -0.00000 0.00003 -0.00004 -0.00001 3.06273 D55 0.05274 0.00000 0.00038 -0.00025 0.00013 0.05287 D56 -3.12649 -0.00000 0.00030 -0.00016 0.00014 -3.12635 D57 -3.03582 0.00000 0.00036 -0.00028 0.00008 -3.03574 D58 0.06813 -0.00000 0.00028 -0.00019 0.00009 0.06823 D59 3.13916 -0.00000 0.00010 -0.00026 -0.00016 3.13899 D60 -0.05211 0.00000 -0.00010 0.00010 -0.00000 -0.05211 D61 0.05259 -0.00000 -0.00007 -0.00014 -0.00021 0.05238 D62 -3.13868 0.00000 -0.00026 0.00022 -0.00005 -3.13872 D63 -3.10977 0.00000 0.00001 0.00017 0.00018 -3.10959 D64 0.08289 0.00000 0.00002 0.00014 0.00016 0.08305 D65 0.08223 -0.00000 0.00021 -0.00020 0.00001 0.08224 D66 -3.00830 -0.00000 0.00022 -0.00022 -0.00000 -3.00830 D67 -0.03621 -0.00000 -0.00007 0.00010 0.00003 -0.03618 D68 3.05184 0.00000 -0.00009 0.00014 0.00005 3.05188 D69 3.06444 -0.00000 -0.00025 0.00018 -0.00007 3.06437 D70 -0.03871 0.00000 -0.00018 0.00009 -0.00009 -0.03880 D71 0.07567 0.00000 -0.00021 0.00008 -0.00012 0.07555 D72 -3.12529 0.00001 -0.00018 0.00029 0.00010 -3.12519 D73 -3.06870 -0.00000 -0.00019 0.00002 -0.00016 -3.06886 D74 0.01352 0.00001 -0.00016 0.00023 0.00007 0.01359 D75 0.00450 -0.00001 0.00019 -0.00050 -0.00031 0.00419 D76 3.13528 -0.00001 0.00014 -0.00030 -0.00016 3.13512 D77 -3.12854 -0.00000 0.00001 -0.00012 -0.00012 -3.12866 D78 0.00224 0.00000 -0.00004 0.00007 0.00003 0.00227 D79 -3.06576 -0.00001 -0.00064 -0.00031 -0.00095 -3.06671 D80 0.07552 -0.00001 -0.00064 -0.00027 -0.00091 0.07461 D81 0.08725 -0.00001 -0.00059 -0.00052 -0.00111 0.08614 D82 -3.05465 -0.00001 -0.00059 -0.00048 -0.00107 -3.05573 D83 -3.13893 0.00000 -0.00001 0.00002 0.00000 -3.13893 D84 0.00896 -0.00000 -0.00006 -0.00001 -0.00007 0.00888 D85 0.00297 -0.00000 -0.00001 -0.00002 -0.00003 0.00294 D86 -3.13233 -0.00000 -0.00006 -0.00005 -0.00011 -3.13243 D87 3.13918 -0.00000 0.00001 -0.00001 -0.00000 3.13917 D88 -0.00100 -0.00000 0.00002 -0.00002 -0.00001 -0.00101 D89 -0.00271 0.00000 0.00001 0.00002 0.00003 -0.00269 D90 3.14029 0.00000 0.00001 0.00001 0.00002 3.14032 D91 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00103 D92 -3.14065 -0.00000 -0.00001 -0.00000 -0.00002 -3.14067 D93 3.13438 0.00000 0.00006 0.00005 0.00010 3.13449 D94 -0.00521 0.00000 0.00003 0.00002 0.00006 -0.00516 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14116 -0.00000 -0.00002 -0.00005 -0.00008 3.14108 D97 3.13846 -0.00000 0.00002 0.00000 0.00002 3.13848 D98 -0.00242 -0.00000 0.00000 -0.00003 -0.00003 -0.00245 D99 0.00139 0.00000 0.00001 0.00002 0.00003 0.00142 D100 -3.14103 0.00000 0.00002 -0.00001 0.00001 -3.14102 D101 -3.14091 0.00000 0.00002 0.00006 0.00008 -3.14083 D102 -0.00015 0.00000 0.00003 0.00003 0.00006 -0.00009 D103 0.00055 -0.00000 -0.00001 -0.00002 -0.00003 0.00053 D104 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14069 D105 -3.14021 0.00000 -0.00001 0.00000 -0.00001 -3.14022 D106 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004433 0.000006 NO RMS Displacement 0.000739 0.000004 NO Predicted change in Energy=-1.034623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181580 5.355016 7.720267 2 9 0 -0.339334 7.436500 1.428092 3 9 0 2.937085 10.161821 4.812524 4 8 0 2.698937 5.929497 5.036416 5 1 0 1.752304 5.740570 4.978247 6 7 0 5.192879 6.067373 1.654705 7 7 0 4.922016 8.135056 2.533552 8 7 0 4.745439 7.187517 3.482299 9 7 0 1.868188 7.727741 8.747025 10 7 0 -0.077389 9.142505 15.960982 11 6 0 5.187869 7.412761 1.460080 12 6 0 4.906426 5.965052 2.940212 13 6 0 4.396351 7.544595 4.834929 14 6 0 2.890434 7.321575 5.129017 15 6 0 2.003153 8.105505 4.107448 16 6 0 1.189401 7.406106 3.210328 17 6 0 0.438902 8.122873 2.289595 18 6 0 0.425807 9.519031 2.273349 19 6 0 1.259229 10.209704 3.138158 20 6 0 2.038131 9.498010 4.011596 21 6 0 2.536837 7.844253 6.466706 22 6 0 2.186184 7.122887 7.591080 23 6 0 1.759209 5.503104 9.342888 24 6 0 1.635292 6.849842 9.728620 25 6 0 1.270731 7.319183 11.074448 26 6 0 1.107599 6.427776 12.143881 27 6 0 0.760694 6.892321 13.403020 28 6 0 0.572512 8.265901 13.609125 29 6 0 0.735770 9.166769 12.546671 30 6 0 1.082224 8.691761 11.292537 31 6 0 0.214013 8.749169 14.906246 32 1 0 5.392120 7.874747 0.503420 33 1 0 4.807864 5.054820 3.513550 34 1 0 1.162239 6.323565 3.172832 35 1 0 -0.280073 10.018750 1.609593 36 1 0 2.548022 8.922057 6.592670 37 1 0 1.610294 4.620260 9.949987 38 1 0 1.255056 5.362108 12.007214 39 1 0 0.636763 6.197959 14.226595 40 1 0 0.590051 10.229097 12.709150 41 1 0 1.209807 9.380412 10.465032 42 1 0 4.653584 8.592045 4.976224 43 1 0 4.970798 6.928407 5.530691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090772 0.000000 3 F 5.668433 5.442121 0.000000 4 O 2.792981 4.951984 4.244928 0.000000 5 H 2.802071 4.455865 4.580244 0.967052 0.000000 6 N 6.809288 5.703617 5.641360 4.204132 4.794819 7 N 6.491581 5.421423 3.638880 4.008853 4.664459 8 N 5.281269 5.489688 3.726410 2.861130 3.645597 9 N 2.604279 7.650147 4.748430 4.206239 4.262155 10 N 9.346519 14.635026 11.593713 11.720818 11.642225 11 C 7.243068 5.527346 4.884900 4.602720 5.193923 12 C 5.535870 5.654172 4.999673 3.044395 3.761976 13 C 4.245544 5.834803 2.996637 2.351671 3.204065 14 C 3.329325 4.913395 2.858207 1.408236 1.953880 15 C 4.544170 3.621293 2.365967 2.466193 2.532614 16 C 5.052814 2.348259 3.635299 2.791714 2.493272 17 C 6.339570 1.348684 4.094313 4.178957 3.824819 18 C 7.077477 2.374203 3.628651 5.068177 4.832478 19 C 6.739024 3.629103 2.370863 4.898603 4.858210 20 C 5.562303 4.071444 1.374864 3.771101 3.890304 21 C 2.809612 5.816034 2.875351 2.395475 2.693786 22 C 1.772591 6.667759 4.185612 2.865904 2.987632 23 C 1.683219 8.413436 6.604184 4.428386 4.371101 24 C 2.562503 8.552315 6.068927 4.898486 4.879572 25 C 3.992259 9.780504 7.075946 6.358367 6.315663 26 C 4.676816 10.859985 8.428458 7.300459 7.227323 27 C 6.056064 12.037653 9.445789 8.641984 8.560760 28 C 6.763209 12.243241 9.304080 9.136291 9.069799 29 C 6.317753 11.303649 8.102650 8.410582 8.369780 30 C 5.010345 10.045087 6.898706 7.027298 7.002056 31 C 8.187179 13.553226 10.549594 10.561200 10.487286 32 H 8.290928 5.822082 5.461345 5.620079 6.150370 33 H 4.968295 6.042779 5.591834 2.744405 3.457172 34 H 4.759864 2.556846 4.535513 2.447381 1.986853 35 H 8.071585 2.589299 4.541953 6.110614 5.812161 36 H 3.758927 6.100539 2.203930 3.376406 3.655323 37 H 2.416172 9.184495 7.672210 5.200233 5.098378 38 H 4.385934 10.897844 8.810791 7.141341 7.056689 39 H 6.740128 12.895287 10.470359 9.422528 9.326606 40 H 7.153921 11.658672 8.238313 9.044602 9.014686 41 H 4.968087 9.372562 5.961957 6.602742 6.606630 42 H 4.911103 6.233278 2.331816 3.303549 4.067965 43 H 3.879373 6.729560 3.886737 2.530511 3.474889 6 7 8 9 10 6 N 0.000000 7 N 2.262974 0.000000 8 N 2.189754 1.352453 0.000000 9 N 8.006959 6.935346 6.023933 0.000000 10 N 15.553190 14.363318 13.520326 7.604473 0.000000 11 C 1.359402 1.320882 2.082270 8.013680 15.523889 12 C 1.321004 2.207834 1.346920 6.786534 14.299478 13 C 3.595895 2.433373 1.441865 4.661507 12.097799 14 C 4.352599 3.394925 2.484089 3.781527 11.377840 15 C 4.510463 3.316291 2.958656 4.656887 12.079334 16 C 4.498890 3.862877 3.573116 5.587415 12.930546 17 C 5.218090 4.489764 4.565490 6.625510 13.719075 18 C 5.917909 4.711581 5.055368 6.870056 13.702054 19 C 5.901961 4.252731 4.626630 6.163632 12.936394 20 C 5.222704 3.515544 3.598340 5.058361 12.140414 21 C 5.776436 4.609051 3.770400 2.379185 9.932820 22 C 6.737572 5.838481 4.841080 1.342825 8.902690 23 C 8.438995 7.955978 6.789796 2.305632 7.772870 24 C 8.857584 8.013947 6.985956 1.337340 6.857982 25 C 10.280167 9.324400 8.350549 2.437370 5.387035 26 C 11.262425 10.479647 9.425184 3.715782 4.831585 27 C 12.583628 11.704970 10.695141 4.858267 3.508402 28 C 13.003441 11.899732 11.005855 5.060475 2.592690 29 C 12.169921 10.901910 10.107310 4.217876 3.509892 30 C 10.801513 9.579861 8.756809 2.833143 4.831383 31 C 14.407792 13.252396 12.388671 6.458763 1.162797 32 H 2.152152 2.100046 3.124772 8.966423 16.445637 33 H 2.151465 3.234390 2.133839 6.570804 13.982613 34 H 4.314673 4.222097 3.698852 5.791520 13.153703 35 H 6.750453 5.609254 6.064543 7.797864 14.379543 36 H 6.287129 4.767773 4.184696 2.555349 9.731735 37 H 9.150997 8.850130 7.632230 3.342165 7.709153 38 H 11.098571 10.530248 9.390904 4.074430 5.630195 39 H 13.372646 12.603293 11.545577 5.820853 3.491199 40 H 12.677016 11.255831 10.566610 4.856835 3.492931 41 H 10.220711 8.845325 8.128225 2.473122 5.649686 42 H 4.206815 2.499508 2.052547 4.767012 11.972888 43 H 3.976678 3.231289 2.076978 4.539816 11.797347 11 12 13 14 15 11 C 0.000000 12 C 2.089464 0.000000 13 C 3.468931 2.518945 0.000000 14 C 4.329852 3.270358 1.550488 0.000000 15 C 4.198913 3.791170 2.563444 1.563782 0.000000 16 C 4.364764 3.995732 3.597643 2.565546 1.398634 17 C 4.872889 5.003825 4.740731 3.835936 2.398285 18 C 5.270201 5.757727 5.121065 4.365552 2.801785 19 C 5.106177 5.599847 4.452344 3.868544 2.433228 20 C 4.558437 4.675122 3.170947 2.590737 1.396238 21 C 5.681590 4.645698 2.492045 1.479066 2.432934 22 C 6.832518 5.510978 3.557956 2.568502 3.624187 23 C 8.805746 7.149310 5.607486 4.726861 5.851652 24 C 9.017009 7.587204 5.661656 4.791061 5.771446 25 C 10.382139 9.012089 6.982257 6.162110 7.049385 26 C 11.478781 9.967583 8.092216 7.292852 8.258392 27 C 12.747728 11.292355 9.330362 8.554483 9.456383 28 C 13.024157 11.743186 9.598362 8.841762 9.610116 29 C 12.075191 10.951228 8.689204 7.941594 8.599594 30 C 10.731699 9.582316 7.348478 6.567801 7.267551 31 C 14.398772 13.151274 10.971526 10.236966 10.964915 32 H 1.081826 3.133814 4.456739 5.287776 4.952511 33 H 3.149766 1.080256 2.848573 3.380007 4.186382 34 H 4.508388 3.768498 3.835748 2.794520 2.180815 35 H 6.059036 6.715860 6.196222 5.450983 3.887532 36 H 5.965756 5.257984 2.898857 2.195694 2.672072 37 H 9.626818 7.861927 6.517490 5.672531 6.814435 38 H 11.441776 9.793190 8.128509 7.336455 8.395962 39 H 13.607800 12.069247 10.205456 9.439676 10.387632 40 H 12.474505 11.499797 9.148652 8.438239 8.971944 41 H 10.039212 9.052767 6.724756 5.961239 6.532508 42 H 3.746924 3.333221 1.087788 2.178564 2.831303 43 H 4.105070 2.764558 1.092595 2.154957 3.495439 16 17 18 19 20 16 C 0.000000 17 C 1.387355 0.000000 18 C 2.434227 1.396314 0.000000 19 C 2.805396 2.397469 1.385466 0.000000 20 C 2.395503 2.722833 2.370977 1.369705 0.000000 21 C 3.551275 4.682651 4.984534 4.278653 3.001864 22 C 4.501641 5.670865 6.092512 5.496926 4.298352 23 C 6.446269 7.639067 8.239176 7.803893 6.667814 24 C 6.557163 7.641404 8.010524 7.407043 6.313434 25 C 7.865021 8.860671 9.111123 8.446297 7.431021 26 C 8.987334 10.021350 10.365717 9.768777 8.742213 27 C 10.214633 11.185974 11.440338 10.799118 9.829563 28 C 10.452501 11.321222 11.405774 10.671977 9.786659 29 C 9.511730 10.314332 10.284032 9.480603 8.640218 30 C 8.184527 9.043807 9.080804 8.296347 7.387550 31 C 11.813116 12.634188 12.658106 11.904350 11.071656 32 H 5.020939 5.271276 5.522734 5.429056 5.117765 33 H 4.325941 5.477120 6.377281 6.269494 5.259411 34 H 1.083530 2.130923 3.400354 3.887504 3.398207 35 H 3.398178 2.138616 1.090209 2.177711 3.378588 36 H 3.947683 4.858347 4.849403 3.905467 2.693261 37 H 7.304867 8.504238 9.183231 8.818511 7.696751 38 H 9.031469 10.135090 10.616769 10.107391 9.035973 39 H 11.096088 12.092825 12.407825 11.808260 10.825912 40 H 9.927543 10.631376 10.461220 9.594377 8.847535 41 H 7.518578 8.307434 8.230281 7.373821 6.507441 42 H 4.065145 5.020124 5.102837 4.185326 2.931190 43 H 4.462202 5.698205 6.162675 5.501533 4.184620 21 22 23 24 25 21 C 0.000000 22 C 1.381138 0.000000 23 C 3.789209 2.423806 0.000000 24 C 3.527282 2.224211 1.406360 0.000000 25 C 4.807287 3.606998 2.556376 1.471203 0.000000 26 C 6.023241 4.730171 3.020791 2.508004 1.401751 27 C 7.223109 5.988642 4.405863 3.777292 2.421693 28 C 7.419603 6.334610 5.219395 4.265330 2.794347 29 C 6.477566 5.553290 4.973338 3.757485 2.422229 30 C 5.111047 4.169037 3.798285 2.478786 1.402521 31 C 8.800012 7.748929 6.623861 5.695198 4.224238 32 H 6.611683 7.815257 9.846772 10.013417 11.359627 33 H 4.653991 5.270329 6.593667 7.205167 8.649037 34 H 3.879641 4.605246 6.252929 6.593869 7.964833 35 H 6.021210 7.088486 9.184421 8.923520 9.963741 36 H 1.085198 2.089201 4.458157 3.867989 4.928185 37 H 4.835892 3.487009 1.081738 2.240684 2.943451 38 H 6.204936 4.844541 2.715269 2.747712 2.168050 39 H 8.156987 6.876500 5.058983 4.653363 3.405157 40 H 6.960285 6.196033 5.918924 4.625521 3.406343 41 H 4.484127 3.782767 4.073644 2.669668 2.150294 42 H 2.694690 3.883808 6.081671 5.893271 7.088880 43 H 2.763886 3.469453 5.184461 5.362312 6.676559 26 27 28 29 30 26 C 0.000000 27 C 1.386210 0.000000 28 C 2.410801 1.401647 0.000000 29 C 2.793309 2.430446 1.402507 0.000000 30 C 2.418896 2.792043 2.409927 1.385105 0.000000 31 C 3.717260 2.450803 1.429893 2.452390 3.716986 32 H 12.488041 13.740995 13.969292 12.976548 11.646791 33 H 9.489973 10.842399 11.409202 10.727877 9.360575 34 H 8.971820 10.253852 10.631870 9.804822 8.458390 35 H 11.215701 12.245108 12.156815 11.017145 9.867936 36 H 6.253975 7.327703 7.318731 6.228504 4.928524 37 H 2.886691 4.219896 5.268490 5.308324 4.319539 38 H 1.084467 2.129371 3.385853 3.877643 3.409871 39 H 2.147604 1.084331 2.159116 3.412592 3.876362 40 H 3.877812 3.412425 2.159722 1.084516 2.147657 41 H 3.398094 3.876090 3.396116 2.145595 1.084105 42 H 8.284527 9.436872 9.554502 8.543491 7.256746 43 H 7.675234 8.927477 9.294886 8.495275 7.171421 31 32 33 34 35 31 C 0.000000 32 H 15.330323 0.000000 33 H 12.827518 4.165840 0.000000 34 H 12.018973 5.236775 3.875098 0.000000 35 H 13.366262 6.163938 7.358855 4.263610 0.000000 36 H 8.636726 6.801817 5.435383 4.513075 5.833688 37 H 6.600152 10.683235 7.200071 7.002273 10.113326 38 H 4.578246 12.480622 9.211906 8.887031 11.495715 39 H 2.673821 14.620211 11.553103 11.066959 13.214681 40 H 2.675597 13.326015 11.363193 10.320947 11.135598 41 H 4.595048 10.908367 8.943146 7.907133 9.002556 42 H 10.878411 4.589763 3.830819 4.537369 6.140901 43 H 10.669733 5.132887 2.757850 4.520006 7.245473 36 37 38 39 40 36 H 0.000000 37 H 5.536819 0.000000 38 H 6.607744 2.215563 0.000000 39 H 8.327691 4.661145 2.450833 0.000000 40 H 6.553879 6.333477 4.962109 4.307539 0.000000 41 H 4.122632 4.804655 4.304317 4.960419 2.477990 42 H 2.674920 7.055141 8.450877 10.365128 8.887654 43 H 3.312444 6.012545 7.629245 9.743519 9.034145 41 42 43 41 H 0.000000 42 H 6.527491 0.000000 43 H 6.671214 1.782064 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): 0.3150555 0.0583477 0.0551705 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 2801.5351942240 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.000645 -0.000463 0.000313 Rot= 1.000000 0.000008 -0.000004 -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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1713 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1713 223. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54737978 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.000015822 0.000012208 -0.000015820 2 9 -0.000007291 0.000005986 0.000001745 3 9 -0.000005278 -0.000011579 -0.000003983 4 8 0.000025043 0.000032236 -0.000002312 5 1 -0.000023207 -0.000004503 0.000005670 6 7 -0.000016238 -0.000002655 -0.000007594 7 7 -0.000017889 0.000022100 0.000013970 8 7 0.000004580 0.000012218 -0.000021768 9 7 -0.000010523 0.000002362 0.000013587 10 7 -0.000008334 -0.000006223 -0.000017007 11 6 0.000011200 -0.000033755 0.000030203 12 6 0.000008687 0.000002501 -0.000005289 13 6 -0.000000306 0.000017043 -0.000007674 14 6 0.000008322 -0.000076370 0.000020883 15 6 -0.000014805 0.000060220 -0.000005263 16 6 -0.000011787 -0.000023433 -0.000000784 17 6 0.000015366 0.000013117 0.000010638 18 6 -0.000004277 -0.000013632 -0.000005316 19 6 -0.000016434 0.000002313 -0.000022345 20 6 0.000023414 -0.000016391 0.000033836 21 6 0.000006413 0.000017221 -0.000019820 22 6 -0.000009052 -0.000020161 -0.000007024 23 6 -0.000010097 -0.000009983 0.000019387 24 6 0.000006102 0.000010198 -0.000011629 25 6 0.000007098 -0.000003067 -0.000004047 26 6 -0.000006706 0.000009548 0.000011613 27 6 0.000004455 -0.000000545 -0.000017370 28 6 -0.000010304 0.000001337 -0.000007686 29 6 0.000002023 -0.000014411 -0.000001307 30 6 0.000006288 0.000006944 0.000005369 31 6 0.000026583 0.000009943 0.000030181 32 1 -0.000002870 -0.000000175 0.000000804 33 1 -0.000001708 -0.000007561 -0.000008228 34 1 -0.000002686 0.000001876 -0.000014252 35 1 0.000000602 0.000008395 0.000001949 36 1 0.000004951 0.000002576 0.000003482 37 1 0.000001958 -0.000001802 0.000000018 38 1 -0.000001212 -0.000004567 -0.000001300 39 1 0.000000583 -0.000002375 0.000004590 40 1 0.000001665 0.000003892 0.000002768 41 1 0.000002312 -0.000000276 -0.000000018 42 1 -0.000003873 0.000006427 -0.000001303 43 1 0.000001409 -0.000007199 -0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076370 RMS 0.000014879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028216 RMS 0.000007761 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= -7.27D-08 DEPred=-1.03D-07 R= 7.02D-01 Trust test= 7.02D-01 RLast= 2.95D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00265 0.00861 0.01145 0.01180 Eigenvalues --- 0.01326 0.01472 0.01558 0.01704 0.01780 Eigenvalues --- 0.01788 0.01825 0.02014 0.02043 0.02063 Eigenvalues --- 0.02066 0.02089 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02198 0.02206 0.02224 Eigenvalues --- 0.02235 0.02281 0.02316 0.02341 0.02391 Eigenvalues --- 0.02471 0.02502 0.02527 0.03440 0.04479 Eigenvalues --- 0.05495 0.05974 0.06524 0.07074 0.07502 Eigenvalues --- 0.07846 0.08462 0.09415 0.11957 0.12958 Eigenvalues --- 0.15732 0.15886 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16052 0.16151 Eigenvalues --- 0.16323 0.17715 0.20185 0.22039 0.22138 Eigenvalues --- 0.22901 0.23015 0.23561 0.23586 0.23696 Eigenvalues --- 0.23853 0.24034 0.24392 0.24875 0.24985 Eigenvalues --- 0.25021 0.25102 0.25182 0.25779 0.25842 Eigenvalues --- 0.27178 0.27917 0.31188 0.33051 0.34193 Eigenvalues --- 0.34351 0.34934 0.35050 0.35080 0.35307 Eigenvalues --- 0.35360 0.35418 0.35441 0.35520 0.35648 Eigenvalues --- 0.35789 0.35880 0.36007 0.36667 0.37910 Eigenvalues --- 0.39826 0.41006 0.41642 0.41803 0.42358 Eigenvalues --- 0.43335 0.44223 0.44392 0.45405 0.45633 Eigenvalues --- 0.46535 0.46658 0.46733 0.46949 0.48422 Eigenvalues --- 0.49033 0.49495 0.51495 0.52119 0.52210 Eigenvalues --- 0.53720 0.53824 0.54302 0.55547 0.56827 Eigenvalues --- 0.60236 0.67440 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.46578574D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19485 0.07548 -0.17677 -0.10519 -0.01601 RFO-DIIS coefs: 0.02926 0.00089 -0.00563 0.00313 Iteration 1 RMS(Cart)= 0.00075064 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34971 -0.00001 -0.00004 -0.00000 -0.00005 3.34966 R2 3.18082 0.00002 -0.00008 0.00007 -0.00001 3.18082 R3 2.54864 0.00000 0.00003 -0.00001 0.00001 2.54866 R4 2.59812 -0.00001 0.00002 -0.00004 -0.00002 2.59809 R5 1.82746 0.00002 -0.00001 0.00003 0.00002 1.82749 R6 2.66118 -0.00003 -0.00000 -0.00004 -0.00004 2.66114 R7 2.56890 -0.00001 0.00000 -0.00002 -0.00001 2.56889 R8 2.49634 -0.00002 0.00005 -0.00004 0.00001 2.49635 R9 2.55577 -0.00002 0.00003 -0.00004 -0.00001 2.55576 R10 2.49611 0.00001 0.00000 0.00000 0.00000 2.49611 R11 2.54531 0.00001 -0.00004 0.00003 -0.00001 2.54530 R12 2.72473 -0.00001 0.00003 -0.00003 0.00000 2.72473 R13 2.53757 0.00001 0.00002 -0.00000 0.00001 2.53759 R14 2.52721 -0.00001 -0.00002 0.00000 -0.00002 2.52719 R15 2.19737 -0.00002 0.00000 -0.00001 -0.00001 2.19736 R16 2.04436 -0.00000 0.00001 -0.00001 0.00000 2.04436 R17 2.04139 0.00000 0.00001 0.00000 0.00001 2.04140 R18 2.93000 -0.00000 0.00002 -0.00002 -0.00000 2.93000 R19 2.05562 0.00001 0.00001 0.00001 0.00002 2.05564 R20 2.06471 0.00000 0.00001 0.00001 0.00001 2.06472 R21 2.95512 0.00002 -0.00013 0.00013 0.00001 2.95513 R22 2.79503 -0.00001 -0.00001 -0.00001 -0.00002 2.79501 R23 2.64303 0.00002 -0.00001 0.00004 0.00003 2.64307 R24 2.63851 -0.00002 0.00001 -0.00003 -0.00001 2.63849 R25 2.62172 -0.00000 0.00001 -0.00000 0.00000 2.62172 R26 2.04758 -0.00000 0.00001 -0.00000 0.00001 2.04758 R27 2.63865 -0.00001 -0.00004 0.00000 -0.00004 2.63862 R28 2.61815 -0.00001 0.00005 -0.00004 0.00001 2.61816 R29 2.06020 0.00000 0.00001 0.00000 0.00001 2.06021 R30 2.58837 0.00002 0.00003 0.00002 0.00004 2.58841 R31 2.60997 0.00000 -0.00003 0.00002 -0.00000 2.60997 R32 2.05073 0.00000 0.00001 0.00000 0.00001 2.05074 R33 2.65764 0.00001 0.00005 -0.00001 0.00004 2.65767 R34 2.04419 0.00000 0.00001 -0.00000 0.00001 2.04420 R35 2.78017 0.00000 -0.00003 0.00001 -0.00002 2.78015 R36 2.64893 0.00000 -0.00001 0.00001 -0.00000 2.64892 R37 2.65038 0.00000 -0.00002 0.00002 -0.00000 2.65038 R38 2.61956 -0.00001 0.00002 -0.00003 -0.00000 2.61955 R39 2.04935 0.00000 -0.00000 0.00001 0.00001 2.04935 R40 2.64873 -0.00000 -0.00002 0.00001 -0.00001 2.64872 R41 2.04909 0.00000 -0.00000 0.00001 0.00001 2.04910 R42 2.65035 -0.00001 -0.00000 -0.00001 -0.00001 2.65034 R43 2.70211 0.00001 0.00001 0.00001 0.00002 2.70213 R44 2.61747 -0.00000 0.00002 -0.00001 0.00001 2.61748 R45 2.04944 0.00000 -0.00001 0.00001 0.00001 2.04944 R46 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 A1 1.55396 0.00000 -0.00000 0.00000 0.00000 1.55396 A2 1.90730 0.00000 -0.00003 0.00002 -0.00001 1.90729 A3 1.78767 -0.00001 0.00007 -0.00008 -0.00001 1.78766 A4 1.78572 -0.00002 0.00010 -0.00012 -0.00003 1.78569 A5 1.91552 0.00001 -0.00004 0.00007 0.00002 1.91555 A6 2.11319 -0.00001 0.00006 -0.00006 0.00000 2.11320 A7 2.25397 -0.00000 -0.00002 -0.00001 -0.00003 2.25394 A8 1.95778 0.00000 -0.00001 -0.00000 -0.00001 1.95777 A9 2.01040 0.00003 -0.00011 0.00013 0.00002 2.01042 A10 2.15143 -0.00001 0.00004 -0.00005 -0.00002 2.15141 A11 2.12134 -0.00001 0.00007 -0.00008 -0.00001 2.12133 A12 1.92545 0.00000 -0.00001 0.00000 -0.00001 1.92544 A13 2.21621 -0.00001 0.00004 -0.00006 -0.00002 2.21619 A14 2.14152 0.00001 -0.00003 0.00006 0.00003 2.14155 A15 1.95785 -0.00000 0.00000 -0.00002 -0.00002 1.95783 A16 1.87871 0.00000 -0.00003 0.00004 0.00001 1.87871 A17 1.90755 -0.00000 -0.00000 -0.00003 -0.00003 1.90752 A18 1.92148 -0.00000 0.00003 -0.00002 0.00001 1.92149 A19 1.88467 0.00000 0.00001 0.00001 0.00002 1.88469 A20 1.91347 0.00000 -0.00002 0.00004 0.00002 1.91349 A21 1.83567 0.00000 -0.00000 0.00006 0.00005 1.83573 A22 1.95567 0.00001 -0.00001 0.00006 0.00005 1.95572 A23 1.95659 0.00000 -0.00008 0.00014 0.00006 1.95664 A24 1.93378 -0.00001 0.00004 -0.00009 -0.00005 1.93373 A25 1.93148 0.00000 -0.00001 -0.00004 -0.00005 1.93143 A26 1.85254 -0.00001 0.00006 -0.00012 -0.00006 1.85248 A27 2.09262 0.00002 0.00003 0.00001 0.00004 2.09266 A28 2.13010 -0.00002 0.00003 -0.00006 -0.00004 2.13006 A29 2.05925 0.00001 -0.00005 0.00004 -0.00000 2.05925 A30 2.07382 -0.00001 0.00001 -0.00003 -0.00002 2.07380 A31 2.13694 0.00002 0.00003 0.00005 0.00008 2.13702 A32 2.07105 -0.00001 -0.00003 -0.00003 -0.00006 2.07099 A33 2.06366 0.00000 -0.00001 0.00001 -0.00000 2.06365 A34 2.08981 -0.00001 0.00001 -0.00004 -0.00002 2.08979 A35 2.12867 0.00001 -0.00000 0.00003 0.00003 2.12869 A36 2.07779 -0.00000 0.00006 -0.00005 0.00001 2.07780 A37 2.06176 0.00001 -0.00005 0.00007 0.00001 2.06177 A38 2.14244 -0.00001 -0.00001 -0.00002 -0.00003 2.14241 A39 2.07270 0.00000 -0.00012 0.00008 -0.00003 2.07267 A40 2.04645 -0.00001 -0.00005 0.00003 -0.00003 2.04642 A41 2.08568 0.00001 -0.00003 0.00004 0.00001 2.08569 A42 2.15046 -0.00000 0.00009 -0.00007 0.00002 2.15047 A43 2.22989 -0.00000 -0.00004 0.00005 0.00001 2.22990 A44 2.04148 0.00000 0.00003 -0.00001 0.00002 2.04150 A45 2.01182 -0.00000 0.00001 -0.00004 -0.00003 2.01178 A46 1.96696 0.00000 0.00002 0.00000 0.00002 1.96698 A47 2.19063 0.00000 -0.00002 0.00004 0.00002 2.19065 A48 2.12429 -0.00000 0.00001 -0.00004 -0.00004 2.12425 A49 1.95063 -0.00001 0.00003 -0.00003 -0.00001 1.95062 A50 2.09874 0.00000 -0.00003 0.00001 -0.00002 2.09872 A51 2.23378 0.00001 0.00001 0.00002 0.00003 2.23381 A52 1.99540 0.00000 -0.00003 0.00003 -0.00000 1.99540 A53 2.10038 -0.00001 -0.00000 -0.00003 -0.00003 2.10035 A54 2.18736 0.00000 0.00003 -0.00000 0.00003 2.18739 A55 2.12219 0.00000 0.00000 -0.00000 0.00000 2.12220 A56 2.08032 0.00000 -0.00001 0.00001 0.00000 2.08032 A57 2.08068 -0.00000 0.00000 -0.00001 -0.00001 2.08067 A58 2.10482 0.00000 -0.00000 0.00001 0.00000 2.10483 A59 2.10939 -0.00000 0.00001 -0.00001 0.00000 2.10940 A60 2.06895 -0.00000 -0.00001 0.00000 -0.00001 2.06895 A61 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A62 2.09891 -0.00000 -0.00000 0.00000 -0.00000 2.09891 A63 2.09498 -0.00000 0.00000 -0.00001 -0.00001 2.09498 A64 2.09722 -0.00000 -0.00000 -0.00001 -0.00001 2.09721 A65 2.09239 0.00000 0.00000 0.00001 0.00001 2.09240 A66 2.09358 0.00000 -0.00000 0.00000 0.00000 2.09358 A67 2.08834 0.00000 -0.00000 0.00001 0.00001 2.08835 A68 2.09446 -0.00000 0.00000 -0.00001 -0.00001 2.09445 A69 2.10039 -0.00000 0.00000 -0.00000 0.00000 2.10039 A70 2.10602 -0.00000 0.00000 -0.00000 -0.00000 2.10602 A71 2.07962 0.00000 0.00001 -0.00000 0.00001 2.07963 A72 2.09754 0.00000 -0.00001 0.00000 -0.00001 2.09754 A73 3.14189 0.00000 0.00002 0.00000 0.00002 3.14191 A74 3.14174 -0.00003 -0.00007 -0.00029 -0.00037 3.14138 D1 -0.00700 0.00001 0.00008 0.00002 0.00010 -0.00690 D2 3.08006 0.00000 0.00018 -0.00001 0.00016 3.08023 D3 0.00157 -0.00000 -0.00005 -0.00002 -0.00007 0.00150 D4 3.13518 -0.00000 0.00002 0.00002 0.00004 3.13522 D5 -2.88425 -0.00000 0.00050 -0.00028 0.00022 -2.88403 D6 -0.78197 -0.00000 0.00054 -0.00032 0.00022 -0.78175 D7 1.29894 -0.00001 0.00056 -0.00034 0.00022 1.29916 D8 0.00223 -0.00001 0.00002 -0.00015 -0.00013 0.00210 D9 3.13608 0.00000 -0.00002 0.00000 -0.00002 3.13606 D10 -0.00451 0.00001 -0.00002 0.00011 0.00009 -0.00442 D11 3.13905 0.00000 0.00000 0.00001 0.00001 3.13905 D12 -0.00373 -0.00000 0.00000 -0.00005 -0.00004 -0.00377 D13 -3.11437 -0.00000 0.00006 -0.00004 0.00001 -3.11436 D14 0.00091 0.00001 -0.00002 0.00012 0.00011 0.00101 D15 -3.13309 -0.00000 0.00003 -0.00003 0.00000 -3.13309 D16 0.00547 -0.00000 0.00001 -0.00005 -0.00003 0.00544 D17 -3.13799 0.00000 -0.00001 0.00006 0.00005 -3.13794 D18 3.11289 -0.00000 -0.00005 -0.00005 -0.00009 3.11279 D19 -0.03057 0.00000 -0.00007 0.00005 -0.00001 -0.03059 D20 1.78139 -0.00000 -0.00005 0.00003 -0.00001 1.78138 D21 -0.33500 0.00000 -0.00007 0.00005 -0.00002 -0.33502 D22 -2.41206 -0.00000 -0.00003 0.00000 -0.00002 -2.41208 D23 -1.32264 0.00000 0.00002 0.00003 0.00005 -1.32258 D24 2.84415 0.00000 -0.00000 0.00005 0.00005 2.84420 D25 0.76709 -0.00000 0.00004 0.00000 0.00004 0.76714 D26 0.01068 -0.00000 -0.00009 -0.00001 -0.00010 0.01057 D27 -3.07874 -0.00000 -0.00018 0.00002 -0.00017 -3.07891 D28 -0.00962 -0.00000 0.00005 -0.00000 0.00005 -0.00957 D29 -3.14114 0.00000 0.00002 0.00001 0.00003 -3.14111 D30 1.14102 -0.00000 -0.00002 -0.00011 -0.00013 1.14089 D31 -0.97563 -0.00001 -0.00003 -0.00016 -0.00019 -0.97582 D32 -3.02568 0.00001 -0.00012 0.00007 -0.00006 -3.02573 D33 -3.05054 -0.00000 -0.00003 -0.00010 -0.00012 -3.05067 D34 1.11599 -0.00001 -0.00004 -0.00015 -0.00019 1.11581 D35 -0.93406 0.00001 -0.00013 0.00008 -0.00005 -0.93411 D36 -0.96202 0.00000 -0.00003 -0.00006 -0.00009 -0.96211 D37 -3.07867 -0.00001 -0.00004 -0.00011 -0.00015 -3.07882 D38 1.15447 0.00001 -0.00013 0.00012 -0.00001 1.15445 D39 -0.04277 -0.00000 0.00021 -0.00022 -0.00001 -0.04278 D40 -3.13039 -0.00000 0.00009 -0.00003 0.00006 -3.13033 D41 2.00152 0.00000 0.00023 -0.00017 0.00006 2.00157 D42 -1.08610 0.00000 0.00011 0.00001 0.00012 -1.08598 D43 -2.18388 -0.00001 0.00027 -0.00034 -0.00007 -2.18395 D44 1.01169 -0.00001 0.00016 -0.00016 0.00000 1.01169 D45 0.11339 -0.00000 -0.00025 0.00000 -0.00025 0.11314 D46 -3.02534 -0.00000 -0.00023 0.00007 -0.00016 -3.02550 D47 -1.92998 -0.00001 -0.00019 -0.00013 -0.00032 -1.93030 D48 1.21447 -0.00001 -0.00017 -0.00006 -0.00023 1.21424 D49 2.25392 0.00000 -0.00027 0.00007 -0.00019 2.25372 D50 -0.88482 0.00001 -0.00025 0.00014 -0.00010 -0.88492 D51 -3.11148 0.00000 -0.00013 0.00013 -0.00000 -3.11148 D52 -0.02705 -0.00000 -0.00004 -0.00000 -0.00004 -0.02709 D53 -0.02169 -0.00000 -0.00001 -0.00005 -0.00007 -0.02175 D54 3.06273 -0.00000 0.00008 -0.00018 -0.00011 3.06263 D55 0.05287 -0.00000 0.00005 0.00003 0.00007 0.05294 D56 -3.12635 -0.00000 0.00023 -0.00023 -0.00000 -3.12635 D57 -3.03574 0.00000 -0.00007 0.00021 0.00014 -3.03560 D58 0.06823 -0.00000 0.00011 -0.00005 0.00006 0.06829 D59 3.13899 0.00000 -0.00015 0.00011 -0.00003 3.13896 D60 -0.05211 0.00000 -0.00005 0.00007 0.00003 -0.05209 D61 0.05238 0.00001 -0.00024 0.00024 -0.00000 0.05238 D62 -3.13872 0.00000 -0.00014 0.00020 0.00006 -3.13866 D63 -3.10959 -0.00000 0.00012 -0.00004 0.00008 -3.10951 D64 0.08305 -0.00000 0.00011 -0.00005 0.00006 0.08311 D65 0.08224 -0.00000 0.00002 -0.00000 0.00002 0.08226 D66 -3.00830 -0.00000 0.00001 -0.00001 -0.00000 -3.00831 D67 -0.03618 -0.00000 0.00007 -0.00009 -0.00002 -0.03620 D68 3.05188 -0.00000 0.00008 -0.00008 -0.00000 3.05188 D69 3.06437 -0.00000 0.00005 -0.00014 -0.00009 3.06427 D70 -0.03880 0.00000 -0.00014 0.00013 -0.00002 -0.03881 D71 0.07555 0.00001 -0.00018 0.00029 0.00011 0.07566 D72 -3.12519 0.00001 -0.00007 0.00025 0.00018 -3.12500 D73 -3.06886 0.00000 -0.00020 0.00022 0.00002 -3.06884 D74 0.01359 0.00000 -0.00009 0.00019 0.00009 0.01368 D75 0.00419 0.00000 0.00001 0.00002 0.00003 0.00422 D76 3.13512 0.00000 0.00004 0.00001 0.00005 3.13517 D77 -3.12866 -0.00000 -0.00006 -0.00003 -0.00009 -3.12875 D78 0.00227 -0.00000 -0.00003 -0.00004 -0.00007 0.00220 D79 -3.06671 -0.00001 -0.00064 -0.00037 -0.00100 -3.06771 D80 0.07461 -0.00001 -0.00063 -0.00032 -0.00095 0.07366 D81 0.08614 -0.00001 -0.00067 -0.00036 -0.00102 0.08512 D82 -3.05573 -0.00001 -0.00066 -0.00031 -0.00097 -3.05669 D83 -3.13893 0.00000 -0.00001 0.00003 0.00002 -3.13891 D84 0.00888 -0.00000 -0.00005 0.00000 -0.00005 0.00883 D85 0.00294 -0.00000 -0.00002 -0.00002 -0.00003 0.00291 D86 -3.13243 -0.00000 -0.00006 -0.00004 -0.00011 -3.13254 D87 3.13917 -0.00000 0.00000 -0.00002 -0.00002 3.13915 D88 -0.00101 -0.00000 0.00000 -0.00003 -0.00003 -0.00103 D89 -0.00269 0.00000 0.00001 0.00002 0.00003 -0.00266 D90 3.14032 0.00000 0.00001 0.00001 0.00002 3.14034 D91 -0.00103 -0.00000 0.00001 0.00000 0.00001 -0.00102 D92 -3.14067 0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13449 0.00000 0.00005 0.00003 0.00008 3.13457 D94 -0.00516 0.00000 0.00004 0.00003 0.00006 -0.00509 D95 -0.00117 0.00000 0.00001 0.00001 0.00001 -0.00116 D96 3.14108 0.00000 -0.00000 0.00000 0.00000 3.14108 D97 3.13848 0.00000 0.00002 0.00001 0.00003 3.13851 D98 -0.00245 0.00000 0.00001 0.00001 0.00002 -0.00243 D99 0.00142 -0.00000 -0.00001 -0.00000 -0.00001 0.00141 D100 -3.14102 -0.00000 0.00000 -0.00001 -0.00000 -3.14102 D101 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D102 -0.00009 -0.00000 0.00001 -0.00000 0.00001 -0.00008 D103 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D104 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14069 D105 -3.14022 -0.00000 -0.00001 -0.00001 -0.00002 -3.14024 D106 -0.00005 -0.00000 -0.00001 0.00000 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004484 0.000006 NO RMS Displacement 0.000751 0.000004 NO Predicted change in Energy=-4.490015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182129 5.354906 7.720389 2 9 0 -0.339626 7.436204 1.428545 3 9 0 2.937008 10.161651 4.812617 4 8 0 2.699506 5.929383 5.036448 5 1 0 1.752901 5.740271 4.978221 6 7 0 5.192834 6.067574 1.654527 7 7 0 4.921655 8.135296 2.533219 8 7 0 4.745507 7.187805 3.482087 9 7 0 1.868546 7.727642 8.747061 10 7 0 -0.078184 9.142751 15.960606 11 6 0 5.187536 7.412939 1.459793 12 6 0 4.906696 5.965320 2.940115 13 6 0 4.396524 7.544913 4.834737 14 6 0 2.890712 7.321480 5.129049 15 6 0 2.003130 8.105311 4.107659 16 6 0 1.189349 7.405852 3.210585 17 6 0 0.438607 8.122609 2.290038 18 6 0 0.425304 9.518747 2.273897 19 6 0 1.258778 10.209497 3.138604 20 6 0 2.037925 9.497818 4.011873 21 6 0 2.537227 7.844124 6.466768 22 6 0 2.186633 7.122748 7.591153 23 6 0 1.759504 5.503007 9.342939 24 6 0 1.635528 6.849770 9.728638 25 6 0 1.270818 7.319176 11.074392 26 6 0 1.106385 6.427709 12.143574 27 6 0 0.759338 6.892321 13.402647 28 6 0 0.572308 8.266024 13.608949 29 6 0 0.736845 9.166944 12.546745 30 6 0 1.083433 8.691875 11.292667 31 6 0 0.213664 8.749368 14.906016 32 1 0 5.391500 7.874870 0.503042 33 1 0 4.808440 5.055109 3.513546 34 1 0 1.162327 6.323311 3.172905 35 1 0 -0.280752 10.018427 1.610292 36 1 0 2.548360 8.921930 6.592761 37 1 0 1.610594 4.620154 9.950033 38 1 0 1.252858 5.361922 12.006752 39 1 0 0.634390 6.197903 14.226027 40 1 0 0.592012 10.229374 12.709375 41 1 0 1.211998 9.380582 10.465358 42 1 0 4.653483 8.592457 4.975905 43 1 0 4.971266 6.928927 5.530446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090722 0.000000 3 F 5.668313 5.442089 0.000000 4 O 2.793070 4.952150 4.244832 0.000000 5 H 2.802182 4.455901 4.580189 0.967065 0.000000 6 N 6.809326 5.703711 5.641254 4.203947 4.794498 7 N 6.491711 5.421264 3.638763 4.008760 4.664246 8 N 5.281442 5.489746 3.726224 2.861081 3.645472 9 N 2.604279 7.649943 4.748248 4.206290 4.262296 10 N 9.346548 14.634256 11.593411 11.720859 11.642273 11 C 7.243137 5.527299 4.884847 4.602575 5.193638 12 C 5.535963 5.654400 4.999513 3.044272 3.761775 13 C 4.245782 5.834816 2.996330 2.351700 3.204070 14 C 3.329346 4.913448 2.858119 1.408214 1.953864 15 C 4.544071 3.621306 2.365931 2.466222 2.532569 16 C 5.052754 2.348265 3.635278 2.791829 2.493249 17 C 6.339460 1.348691 4.094278 4.179075 3.824817 18 C 7.077307 2.374178 3.628648 5.068255 4.832469 19 C 6.738871 3.629098 2.370879 4.898661 4.858222 20 C 5.562158 4.071435 1.374852 3.771097 3.890273 21 C 2.809602 5.816044 2.875234 2.395492 2.693907 22 C 1.772565 6.667681 4.185482 2.865952 2.987772 23 C 1.683216 8.413158 6.604037 4.428461 4.371167 24 C 2.562510 8.551998 6.068745 4.898552 4.879674 25 C 3.992266 9.780061 7.075711 6.358416 6.315746 26 C 4.676826 10.859090 8.428311 7.300521 7.227228 27 C 6.056075 12.036721 9.445601 8.642036 8.560685 28 C 6.763229 12.242649 9.303798 9.136336 9.069878 29 C 6.317768 11.303478 8.102276 8.410612 8.370006 30 C 5.010356 10.045034 6.898335 7.027327 7.002312 31 C 8.187213 13.552591 10.549305 10.561254 10.487374 32 H 8.290981 5.821922 5.461349 5.619921 6.150052 33 H 4.968391 6.043130 5.591656 2.744301 3.457027 34 H 4.759980 2.556792 4.535527 2.447629 1.986927 35 H 8.071400 2.589280 4.541958 6.110709 5.812169 36 H 3.758900 6.100571 2.203830 3.376432 3.655468 37 H 2.416159 9.184185 7.672067 5.200301 5.098414 38 H 4.385944 10.896656 8.810751 7.141425 7.056447 39 H 6.740139 12.894093 10.470226 9.422589 9.326436 40 H 7.153942 11.658768 8.237862 9.044626 9.015012 41 H 4.968106 9.372946 5.961477 6.602766 6.607049 42 H 4.911366 6.233123 2.331378 3.303582 4.067966 43 H 3.879778 6.729672 3.886386 2.530616 3.475015 6 7 8 9 10 6 N 0.000000 7 N 2.262987 0.000000 8 N 2.189747 1.352449 0.000000 9 N 8.006919 6.935380 6.023976 0.000000 10 N 15.553271 14.363429 13.520476 7.604441 0.000000 11 C 1.359396 1.320885 2.082246 8.013676 15.523970 12 C 1.321010 2.207846 1.346916 6.786513 14.299590 13 C 3.595884 2.433373 1.441867 4.661581 12.097977 14 C 4.352510 3.394902 2.484073 3.781508 11.377786 15 C 4.510481 3.316255 2.958681 4.656694 12.078928 16 C 4.498911 3.862774 3.573167 5.587255 12.930062 17 C 5.218210 4.489657 4.565548 6.625244 13.718316 18 C 5.918070 4.711513 5.055410 6.869705 13.701127 19 C 5.902101 4.252701 4.626649 6.163295 12.935577 20 C 5.222749 3.515506 3.598311 5.058084 12.139860 21 C 5.776335 4.609023 3.770356 2.379167 9.932762 22 C 6.737519 5.838519 4.841126 1.342832 8.902671 23 C 8.439086 7.956158 6.790019 2.305637 7.772924 24 C 8.857625 8.014067 6.986103 1.337329 6.857988 25 C 10.280203 9.324501 8.350678 2.437334 5.387051 26 C 11.262720 10.480032 9.425620 3.715779 4.831603 27 C 12.583895 11.705313 10.695531 4.858249 3.508423 28 C 13.003486 11.899820 11.005975 5.060439 2.592698 29 C 12.169730 10.901726 10.107145 4.217812 3.509887 30 C 10.801290 9.579648 8.756608 2.833065 4.831387 31 C 14.407848 13.252485 12.388795 6.458737 1.162793 32 H 2.152139 2.100046 3.124751 8.966422 16.445706 33 H 2.151464 3.234411 2.133856 6.570775 13.982747 34 H 4.314610 4.221971 3.698936 5.791555 13.153456 35 H 6.750655 5.609191 6.064596 7.797477 14.378434 36 H 6.287030 4.767726 4.184608 2.555284 9.731599 37 H 9.151114 8.850338 7.632486 3.342180 7.709270 38 H 11.099095 10.530884 9.391612 4.074468 5.630214 39 H 13.373070 12.603805 11.546144 5.820852 3.491226 40 H 12.676664 11.255449 10.566244 4.856762 3.492909 41 H 10.220265 8.844836 8.127733 2.473016 5.649680 42 H 4.206837 2.499525 2.052561 4.767117 11.973102 43 H 3.976652 3.231278 2.076959 4.539982 11.797721 11 12 13 14 15 11 C 0.000000 12 C 2.089456 0.000000 13 C 3.468915 2.518925 0.000000 14 C 4.329804 3.270289 1.550487 0.000000 15 C 4.198930 3.791229 2.563400 1.563787 0.000000 16 C 4.364725 3.995868 3.597663 2.565592 1.398651 17 C 4.872911 5.004030 4.740710 3.835963 2.398287 18 C 5.270298 5.757913 5.120987 4.365560 2.801789 19 C 5.106298 5.599976 4.452227 3.868555 2.433254 20 C 4.558496 4.675153 3.170794 2.590710 1.396231 21 C 5.681537 4.645597 2.491994 1.479054 2.432874 22 C 6.832511 5.510947 3.558043 2.568498 3.624063 23 C 8.805864 7.149455 5.607775 4.726875 5.851453 24 C 9.017079 7.587281 5.661853 4.791056 5.771214 25 C 10.382196 9.012159 6.982427 6.162075 7.049090 26 C 11.479096 9.967940 8.092728 7.292888 8.257992 27 C 12.748010 11.292674 9.330813 8.554494 9.455959 28 C 13.024211 11.743261 9.598511 8.841712 9.609765 29 C 12.075002 10.951045 8.689032 7.941479 8.599343 30 C 10.731484 9.582096 7.348261 6.567680 7.267340 31 C 14.398832 13.151359 10.971676 10.236920 10.964557 32 H 1.081828 3.133805 4.456729 5.287732 4.952516 33 H 3.149759 1.080261 2.848569 3.379936 4.186462 34 H 4.508253 3.768640 3.835887 2.794666 2.180881 35 H 6.059158 6.716080 6.196147 5.450996 3.887541 36 H 5.965708 5.257862 2.898712 2.195700 2.672054 37 H 9.626959 7.862106 6.517812 5.672544 6.814231 38 H 11.442321 9.793801 8.129322 7.336569 8.395521 39 H 13.608240 12.069735 10.206097 9.439726 10.387157 40 H 12.474143 11.499439 9.148254 8.438081 8.971757 41 H 10.038761 9.052297 6.724193 5.961055 6.532422 42 H 3.746934 3.333227 1.087797 2.178577 2.831172 43 H 4.105028 2.764511 1.092602 2.154976 3.495430 16 17 18 19 20 16 C 0.000000 17 C 1.387357 0.000000 18 C 2.434229 1.396295 0.000000 19 C 2.805428 2.397467 1.385472 0.000000 20 C 2.395509 2.722817 2.370979 1.369728 0.000000 21 C 3.551280 4.682610 4.984451 4.278563 3.001753 22 C 4.501567 5.670727 6.092315 5.496738 4.298176 23 C 6.446058 7.638750 8.238787 7.803560 6.667556 24 C 6.556929 7.641041 8.010071 7.406636 6.313120 25 C 7.864707 8.860190 9.110529 8.445759 7.430620 26 C 8.986765 10.020518 10.364792 9.768041 8.741733 27 C 10.214047 11.185104 11.439352 10.798318 9.829041 28 C 10.452110 11.320609 11.405013 10.671291 9.786175 29 C 9.511576 10.314049 10.283590 9.480108 8.639810 30 C 8.184444 9.043627 9.080477 8.295943 7.387189 31 C 11.812709 12.633539 12.657297 11.903622 11.071154 32 H 5.020840 5.271231 5.522803 5.429185 5.117843 33 H 4.326153 5.477405 6.377513 6.269641 5.259444 34 H 1.083534 2.130891 3.400328 3.887534 3.398240 35 H 3.398188 2.138612 1.090215 2.177705 3.378593 36 H 3.947723 4.858333 4.849345 3.905388 2.693172 37 H 7.304637 8.503897 9.182821 8.818169 7.696490 38 H 9.030739 10.134048 10.615673 10.106586 9.035489 39 H 11.095363 12.091760 12.406657 11.807358 10.825354 40 H 9.927542 10.631301 10.460974 9.593990 8.847168 41 H 7.518763 8.307616 8.230310 7.373643 6.507178 42 H 4.065048 5.019942 5.102583 4.185035 2.930902 43 H 4.462299 5.698256 6.162633 5.501419 4.184466 21 22 23 24 25 21 C 0.000000 22 C 1.381137 0.000000 23 C 3.789201 2.423789 0.000000 24 C 3.527264 2.224202 1.406380 0.000000 25 C 4.807241 3.606973 2.556406 1.471193 0.000000 26 C 6.023260 4.730174 3.020794 2.507996 1.401749 27 C 7.223104 5.988633 4.405877 3.777283 2.421691 28 C 7.419545 6.334587 5.219438 4.265328 2.794354 29 C 6.477449 5.553243 4.973393 3.757479 2.422230 30 C 5.110919 4.168982 3.798340 2.478779 1.402519 31 C 8.799961 7.748917 6.623919 5.695209 4.224258 32 H 6.611645 7.815253 9.846873 10.013479 11.359677 33 H 4.653873 5.270283 6.593818 7.205244 8.649113 34 H 3.879788 4.605347 6.252907 6.593839 7.964736 35 H 6.021127 7.088276 9.183981 8.923007 9.963058 36 H 1.085203 2.089184 4.458117 3.867923 4.928078 37 H 4.835883 3.486992 1.081742 2.240720 2.943527 38 H 6.205026 4.844580 2.715234 2.747714 2.168054 39 H 8.157017 6.876507 5.058983 4.653356 3.405157 40 H 6.960131 6.195977 5.918992 4.625520 3.406347 41 H 4.483933 3.782695 4.073718 2.669671 2.150297 42 H 2.694665 3.883931 6.082007 5.893512 7.089092 43 H 2.763844 3.469620 5.184956 5.362670 6.676897 26 27 28 29 30 26 C 0.000000 27 C 1.386207 0.000000 28 C 2.410801 1.401641 0.000000 29 C 2.793298 2.430429 1.402501 0.000000 30 C 2.418887 2.792033 2.409930 1.385108 0.000000 31 C 3.717275 2.450816 1.429905 2.452396 3.717000 32 H 12.488333 13.741256 13.969338 12.976364 11.646584 33 H 9.490343 10.842734 11.409292 10.727709 9.360366 34 H 8.971451 10.253477 10.631711 9.804905 8.458537 35 H 11.214608 12.243936 12.155921 11.016648 9.867580 36 H 6.253955 7.327650 7.318599 6.228285 4.928291 37 H 2.886712 4.219944 5.268593 5.308451 4.319662 38 H 1.084471 2.129368 3.385851 3.877636 3.409869 39 H 2.147604 1.084336 2.159112 3.412579 3.876357 40 H 3.877804 3.412410 2.159714 1.084519 2.147664 41 H 3.398090 3.876082 3.396117 2.145596 1.084106 42 H 8.285139 9.437416 9.554685 8.543284 7.256489 43 H 7.676066 8.928227 9.295207 8.495145 7.171222 31 32 33 34 35 31 C 0.000000 32 H 15.330374 0.000000 33 H 12.827621 4.165831 0.000000 34 H 12.018802 5.236545 3.875373 0.000000 35 H 13.365300 6.164031 7.359129 4.263581 0.000000 36 H 8.636596 6.801798 5.435240 4.513239 5.833626 37 H 6.600272 10.683354 7.200261 7.002225 10.112855 38 H 4.578258 12.481130 9.212537 8.886469 11.494407 39 H 2.673831 14.620623 11.553610 11.066434 13.213277 40 H 2.675592 13.325664 11.362858 10.321184 11.135343 41 H 4.595056 10.907939 8.942695 7.907544 9.002630 42 H 10.878590 4.589782 3.830840 4.537401 6.140637 43 H 10.670056 5.132854 2.757823 4.520264 7.245434 36 37 38 39 40 36 H 0.000000 37 H 5.536782 0.000000 38 H 6.607820 2.215466 0.000000 39 H 8.327686 4.661158 2.450826 0.000000 40 H 6.553600 6.333627 4.962105 4.307527 0.000000 41 H 4.122285 4.804801 4.304323 4.960414 2.477992 42 H 2.674756 7.055517 8.451830 10.365894 8.887160 43 H 3.312258 6.013094 7.630505 9.744538 9.033706 41 42 43 41 H 0.000000 42 H 6.526796 0.000000 43 H 6.670538 1.782087 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): 0.3150447 0.0583495 0.0551726 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 2801.5488438192 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.000981 -0.000553 0.000316 Rot= 1.000000 0.000009 -0.000002 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2853 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2844 2599. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54737984 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008243 0.000008854 -0.000017489 2 9 -0.000006111 0.000005492 0.000005985 3 9 -0.000005546 0.000001464 0.000001243 4 8 0.000007413 0.000027547 -0.000003219 5 1 -0.000010718 -0.000003453 0.000007335 6 7 -0.000000399 -0.000002225 0.000001582 7 7 -0.000005233 0.000012653 0.000012255 8 7 0.000000001 0.000012012 -0.000008269 9 7 -0.000009531 -0.000002742 0.000002343 10 7 0.000002327 -0.000002459 -0.000005011 11 6 -0.000003298 -0.000026059 0.000013356 12 6 -0.000000165 0.000000188 -0.000015000 13 6 0.000009424 0.000008891 -0.000007652 14 6 0.000019912 -0.000054811 0.000016118 15 6 -0.000020924 0.000045007 -0.000016447 16 6 -0.000011713 -0.000017173 0.000003519 17 6 0.000016108 -0.000003859 0.000004129 18 6 -0.000003063 0.000008061 -0.000002342 19 6 -0.000007670 -0.000007933 -0.000009883 20 6 0.000010204 -0.000010180 0.000013287 21 6 -0.000000617 0.000013911 -0.000010930 22 6 -0.000005580 -0.000007551 -0.000006280 23 6 -0.000005842 -0.000001995 0.000026390 24 6 0.000004929 -0.000003297 -0.000013758 25 6 0.000004121 -0.000005696 0.000000716 26 6 -0.000006906 0.000004767 0.000012098 27 6 0.000005207 -0.000007040 -0.000010862 28 6 -0.000001463 0.000004883 0.000003061 29 6 0.000003681 -0.000008252 -0.000004736 30 6 0.000004251 0.000011297 0.000007854 31 6 0.000005883 0.000002189 0.000006884 32 1 -0.000003035 -0.000000111 0.000001765 33 1 -0.000001198 -0.000002757 -0.000007833 34 1 0.000000263 0.000002706 -0.000005930 35 1 0.000002256 0.000005116 0.000003451 36 1 0.000005008 -0.000001355 0.000000459 37 1 0.000002693 0.000000703 -0.000000927 38 1 -0.000001670 0.000000028 0.000000259 39 1 0.000001269 -0.000000818 0.000002221 40 1 0.000002590 0.000001854 0.000001564 41 1 0.000001822 -0.000001547 0.000001216 42 1 -0.000005381 -0.000002436 -0.000001018 43 1 -0.000001541 -0.000003877 -0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054811 RMS 0.000010422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025527 RMS 0.000005177 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= -5.65D-08 DEPred=-4.49D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.24D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00265 0.00841 0.01116 0.01149 Eigenvalues --- 0.01186 0.01475 0.01553 0.01705 0.01781 Eigenvalues --- 0.01788 0.01831 0.02016 0.02055 0.02063 Eigenvalues --- 0.02066 0.02079 0.02127 0.02133 0.02163 Eigenvalues --- 0.02169 0.02171 0.02194 0.02201 0.02206 Eigenvalues --- 0.02244 0.02286 0.02294 0.02371 0.02446 Eigenvalues --- 0.02459 0.02505 0.02527 0.03749 0.04483 Eigenvalues --- 0.05503 0.06303 0.06572 0.06755 0.07423 Eigenvalues --- 0.08251 0.08469 0.09411 0.12170 0.12914 Eigenvalues --- 0.15769 0.15941 0.15962 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16045 0.16121 Eigenvalues --- 0.16401 0.17721 0.20570 0.22038 0.22086 Eigenvalues --- 0.22503 0.22989 0.23432 0.23586 0.23772 Eigenvalues --- 0.23859 0.24022 0.24497 0.24892 0.24978 Eigenvalues --- 0.25001 0.25069 0.25303 0.25842 0.26317 Eigenvalues --- 0.27188 0.27970 0.31093 0.32804 0.34320 Eigenvalues --- 0.34524 0.34722 0.34951 0.35248 0.35319 Eigenvalues --- 0.35356 0.35373 0.35441 0.35519 0.35688 Eigenvalues --- 0.35789 0.35881 0.36272 0.37486 0.38493 Eigenvalues --- 0.39883 0.41147 0.41219 0.41718 0.42359 Eigenvalues --- 0.43442 0.44115 0.44596 0.45400 0.45854 Eigenvalues --- 0.46530 0.46626 0.46804 0.47053 0.48292 Eigenvalues --- 0.48920 0.49830 0.51451 0.52083 0.53546 Eigenvalues --- 0.53739 0.54068 0.55089 0.56330 0.56884 Eigenvalues --- 0.60374 0.67123 1.26393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.34764774D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.96456 -1.38362 -0.34398 -0.30004 0.06308 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00226414 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000311 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 3.34966 -0.00001 -0.00013 0.00001 -0.00012 3.34954 R2 3.18082 0.00002 -0.00007 0.00009 0.00003 3.18084 R3 2.54866 -0.00000 0.00005 -0.00002 0.00002 2.54868 R4 2.59809 -0.00000 -0.00004 -0.00003 -0.00008 2.59802 R5 1.82749 0.00001 0.00005 -0.00001 0.00004 1.82753 R6 2.66114 -0.00002 -0.00009 -0.00002 -0.00011 2.66103 R7 2.56889 -0.00001 -0.00002 -0.00001 -0.00004 2.56885 R8 2.49635 -0.00002 0.00006 -0.00003 0.00003 2.49637 R9 2.55576 -0.00001 0.00000 -0.00002 -0.00001 2.55575 R10 2.49611 0.00001 0.00001 0.00001 0.00002 2.49613 R11 2.54530 0.00001 -0.00004 0.00003 -0.00001 2.54529 R12 2.72473 -0.00000 0.00003 -0.00000 0.00002 2.72476 R13 2.53759 0.00000 0.00004 -0.00002 0.00002 2.53761 R14 2.52719 0.00000 -0.00006 0.00005 -0.00001 2.52718 R15 2.19736 -0.00001 -0.00002 0.00000 -0.00001 2.19735 R16 2.04436 -0.00000 0.00002 -0.00001 0.00001 2.04436 R17 2.04140 -0.00000 0.00002 -0.00002 0.00001 2.04140 R18 2.93000 0.00000 0.00001 0.00001 0.00002 2.93001 R19 2.05564 -0.00000 0.00004 -0.00003 0.00001 2.05565 R20 2.06472 0.00000 0.00004 -0.00001 0.00002 2.06474 R21 2.95513 0.00003 -0.00008 0.00016 0.00008 2.95521 R22 2.79501 -0.00000 -0.00003 -0.00003 -0.00006 2.79495 R23 2.64307 0.00001 0.00007 -0.00002 0.00005 2.64312 R24 2.63849 -0.00001 -0.00000 -0.00002 -0.00002 2.63847 R25 2.62172 -0.00000 0.00002 -0.00002 -0.00000 2.62172 R26 2.04758 -0.00000 0.00003 -0.00002 0.00001 2.04760 R27 2.63862 0.00000 -0.00011 0.00007 -0.00004 2.63857 R28 2.61816 -0.00001 0.00006 -0.00006 -0.00000 2.61816 R29 2.06021 -0.00000 0.00003 -0.00002 0.00001 2.06022 R30 2.58841 0.00000 0.00012 -0.00005 0.00007 2.58848 R31 2.60997 0.00000 -0.00001 0.00002 0.00002 2.60999 R32 2.05074 -0.00000 0.00003 -0.00001 0.00001 2.05075 R33 2.65767 -0.00000 0.00012 -0.00007 0.00005 2.65773 R34 2.04420 -0.00000 0.00003 -0.00002 0.00001 2.04421 R35 2.78015 0.00001 -0.00007 0.00006 -0.00000 2.78015 R36 2.64892 0.00000 -0.00002 0.00002 0.00000 2.64893 R37 2.65038 0.00001 -0.00003 0.00003 0.00000 2.65038 R38 2.61955 -0.00001 0.00001 -0.00002 -0.00001 2.61954 R39 2.04935 -0.00000 0.00002 -0.00002 0.00000 2.04935 R40 2.64872 0.00000 -0.00003 0.00002 -0.00001 2.64870 R41 2.04910 0.00000 0.00002 -0.00000 0.00001 2.04911 R42 2.65034 -0.00000 -0.00003 0.00001 -0.00002 2.65032 R43 2.70213 -0.00000 0.00007 -0.00003 0.00003 2.70216 R44 2.61748 -0.00000 0.00003 -0.00002 0.00001 2.61748 R45 2.04944 0.00000 0.00001 -0.00000 0.00001 2.04945 R46 2.04866 -0.00000 0.00001 -0.00001 -0.00000 2.04866 A1 1.55396 0.00000 0.00001 0.00002 0.00003 1.55399 A2 1.90729 0.00000 -0.00005 0.00005 -0.00000 1.90729 A3 1.78766 -0.00001 0.00002 -0.00004 -0.00002 1.78765 A4 1.78569 -0.00001 -0.00001 -0.00002 -0.00002 1.78567 A5 1.91555 0.00000 0.00004 -0.00002 0.00002 1.91556 A6 2.11320 -0.00001 0.00004 -0.00003 0.00002 2.11321 A7 2.25394 0.00000 -0.00009 0.00005 -0.00004 2.25391 A8 1.95777 0.00000 -0.00002 0.00003 0.00001 1.95778 A9 2.01042 0.00002 -0.00001 0.00004 0.00003 2.01045 A10 2.15141 -0.00001 -0.00001 -0.00000 -0.00002 2.15139 A11 2.12133 -0.00001 0.00003 -0.00003 -0.00001 2.12132 A12 1.92544 0.00000 -0.00004 0.00004 -0.00000 1.92544 A13 2.21619 -0.00001 -0.00001 -0.00004 -0.00005 2.21614 A14 2.14155 0.00001 0.00005 0.00000 0.00006 2.14161 A15 1.95783 0.00000 -0.00005 0.00004 -0.00001 1.95782 A16 1.87871 0.00000 0.00000 -0.00001 -0.00001 1.87871 A17 1.90752 -0.00000 -0.00009 0.00006 -0.00003 1.90749 A18 1.92149 -0.00000 0.00004 -0.00005 -0.00001 1.92148 A19 1.88469 -0.00000 0.00007 -0.00003 0.00004 1.88473 A20 1.91349 0.00000 0.00002 0.00000 0.00002 1.91351 A21 1.83573 -0.00000 0.00008 0.00005 0.00013 1.83585 A22 1.95572 0.00000 0.00006 -0.00001 0.00005 1.95577 A23 1.95664 -0.00000 0.00014 -0.00007 0.00006 1.95671 A24 1.93373 0.00000 -0.00008 0.00002 -0.00006 1.93367 A25 1.93143 0.00001 -0.00012 0.00010 -0.00001 1.93142 A26 1.85248 -0.00001 -0.00009 -0.00008 -0.00017 1.85231 A27 2.09266 -0.00001 0.00009 -0.00009 -0.00000 2.09266 A28 2.13006 -0.00000 -0.00004 0.00002 -0.00002 2.13005 A29 2.05925 0.00001 -0.00005 0.00007 0.00002 2.05927 A30 2.07380 -0.00001 -0.00003 -0.00001 -0.00004 2.07375 A31 2.13702 0.00001 0.00020 -0.00005 0.00015 2.13717 A32 2.07099 0.00000 -0.00017 0.00005 -0.00011 2.07087 A33 2.06365 0.00000 -0.00001 -0.00000 -0.00001 2.06364 A34 2.08979 -0.00001 -0.00003 0.00000 -0.00003 2.08975 A35 2.12869 0.00001 0.00005 -0.00001 0.00004 2.12873 A36 2.07780 -0.00000 0.00007 -0.00007 -0.00000 2.07780 A37 2.06177 0.00001 -0.00000 0.00005 0.00005 2.06182 A38 2.14241 -0.00000 -0.00006 0.00001 -0.00005 2.14236 A39 2.07267 0.00001 -0.00014 0.00013 -0.00001 2.07266 A40 2.04642 0.00001 -0.00008 0.00009 0.00001 2.04643 A41 2.08569 -0.00000 -0.00001 0.00002 0.00001 2.08570 A42 2.15047 -0.00001 0.00009 -0.00011 -0.00002 2.15045 A43 2.22990 -0.00001 0.00007 -0.00006 0.00000 2.22991 A44 2.04150 0.00000 0.00004 0.00001 0.00005 2.04155 A45 2.01178 0.00000 -0.00011 0.00005 -0.00006 2.01173 A46 1.96698 -0.00000 0.00005 -0.00003 0.00001 1.96699 A47 2.19065 -0.00000 0.00008 -0.00004 0.00004 2.19069 A48 2.12425 0.00001 -0.00011 0.00006 -0.00004 2.12421 A49 1.95062 -0.00001 0.00000 -0.00003 -0.00003 1.95059 A50 2.09872 0.00000 -0.00007 0.00001 -0.00006 2.09867 A51 2.23381 0.00000 0.00007 0.00002 0.00009 2.23390 A52 1.99540 0.00000 -0.00003 0.00001 -0.00002 1.99537 A53 2.10035 -0.00000 -0.00007 0.00001 -0.00006 2.10029 A54 2.18739 -0.00000 0.00011 -0.00002 0.00008 2.18747 A55 2.12220 0.00000 0.00001 0.00002 0.00003 2.12223 A56 2.08032 -0.00000 0.00000 -0.00000 0.00000 2.08032 A57 2.08067 -0.00000 -0.00001 -0.00002 -0.00003 2.08064 A58 2.10483 0.00000 0.00000 0.00002 0.00002 2.10485 A59 2.10940 -0.00000 0.00002 -0.00000 0.00002 2.10941 A60 2.06895 -0.00000 -0.00002 -0.00002 -0.00004 2.06891 A61 2.08930 0.00000 0.00002 -0.00001 0.00001 2.08931 A62 2.09891 0.00000 -0.00001 0.00001 -0.00000 2.09891 A63 2.09498 -0.00000 -0.00001 0.00001 -0.00001 2.09497 A64 2.09721 -0.00000 -0.00003 0.00000 -0.00002 2.09719 A65 2.09240 0.00000 0.00002 -0.00001 0.00002 2.09241 A66 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A67 2.08835 0.00000 0.00001 0.00000 0.00002 2.08836 A68 2.09445 -0.00000 -0.00002 0.00001 -0.00002 2.09443 A69 2.10039 -0.00000 0.00001 -0.00001 -0.00000 2.10039 A70 2.10602 0.00000 0.00000 0.00001 0.00001 2.10602 A71 2.07963 -0.00000 0.00002 -0.00001 0.00001 2.07964 A72 2.09754 0.00000 -0.00002 0.00000 -0.00002 2.09752 A73 3.14191 0.00000 0.00004 -0.00003 0.00002 3.14193 A74 3.14138 -0.00000 -0.00049 0.00037 -0.00013 3.14125 D1 -0.00690 0.00000 -0.00006 0.00009 0.00003 -0.00687 D2 3.08023 0.00000 0.00025 -0.00004 0.00021 3.08044 D3 0.00150 -0.00000 0.00017 -0.00013 0.00005 0.00155 D4 3.13522 0.00000 0.00019 0.00003 0.00022 3.13544 D5 -2.88403 -0.00000 0.00108 -0.00058 0.00050 -2.88353 D6 -0.78175 0.00000 0.00106 -0.00053 0.00053 -0.78123 D7 1.29916 -0.00001 0.00109 -0.00069 0.00040 1.29956 D8 0.00210 0.00000 0.00003 -0.00004 -0.00002 0.00208 D9 3.13606 0.00000 -0.00008 0.00009 0.00001 3.13608 D10 -0.00442 -0.00000 0.00001 -0.00005 -0.00004 -0.00446 D11 3.13905 -0.00000 -0.00008 0.00006 -0.00001 3.13904 D12 -0.00377 -0.00000 0.00006 -0.00014 -0.00008 -0.00385 D13 -3.11436 -0.00000 0.00020 -0.00016 0.00005 -3.11431 D14 0.00101 0.00000 -0.00005 0.00012 0.00006 0.00108 D15 -3.13309 -0.00000 0.00005 -0.00002 0.00003 -3.13306 D16 0.00544 0.00000 -0.00004 0.00013 0.00008 0.00552 D17 -3.13794 0.00000 0.00004 0.00002 0.00006 -3.13788 D18 3.11279 0.00000 -0.00020 0.00014 -0.00006 3.11273 D19 -0.03059 0.00000 -0.00012 0.00003 -0.00008 -0.03067 D20 1.78138 -0.00000 -0.00005 -0.00001 -0.00006 1.78132 D21 -0.33502 0.00000 -0.00008 0.00004 -0.00003 -0.33505 D22 -2.41208 -0.00000 -0.00005 0.00002 -0.00004 -2.41212 D23 -1.32258 -0.00000 0.00012 -0.00002 0.00010 -1.32249 D24 2.84420 0.00000 0.00010 0.00003 0.00012 2.84433 D25 0.76714 -0.00000 0.00012 -0.00000 0.00012 0.76726 D26 0.01057 -0.00000 -0.00007 -0.00003 -0.00010 0.01047 D27 -3.07891 -0.00000 -0.00038 0.00010 -0.00028 -3.07919 D28 -0.00957 -0.00000 0.00021 -0.00007 0.00014 -0.00943 D29 -3.14111 0.00000 0.00003 -0.00002 0.00002 -3.14109 D30 1.14089 0.00000 -0.00014 0.00034 0.00020 1.14109 D31 -0.97582 -0.00001 -0.00022 0.00031 0.00009 -0.97573 D32 -3.02573 0.00000 0.00001 0.00033 0.00035 -3.02539 D33 -3.05067 0.00000 -0.00014 0.00032 0.00017 -3.05049 D34 1.11581 -0.00000 -0.00022 0.00029 0.00007 1.11587 D35 -0.93411 0.00000 0.00001 0.00031 0.00032 -0.93378 D36 -0.96211 0.00000 -0.00005 0.00027 0.00022 -0.96189 D37 -3.07882 -0.00000 -0.00012 0.00024 0.00011 -3.07871 D38 1.15445 0.00000 0.00011 0.00026 0.00037 1.15482 D39 -0.04278 -0.00000 0.00008 -0.00001 0.00007 -0.04270 D40 -3.13033 -0.00001 0.00013 -0.00008 0.00005 -3.13028 D41 2.00157 -0.00000 0.00017 0.00006 0.00023 2.00180 D42 -1.08598 -0.00000 0.00021 -0.00002 0.00020 -1.08578 D43 -2.18395 0.00000 -0.00007 0.00014 0.00007 -2.18387 D44 1.01169 -0.00000 -0.00003 0.00007 0.00005 1.01173 D45 0.11314 -0.00000 -0.00069 -0.00004 -0.00073 0.11241 D46 -3.02550 0.00000 -0.00050 0.00005 -0.00045 -3.02595 D47 -1.93030 -0.00000 -0.00081 -0.00011 -0.00092 -1.93122 D48 1.21424 -0.00000 -0.00062 -0.00002 -0.00064 1.21360 D49 2.25372 -0.00000 -0.00059 -0.00015 -0.00074 2.25299 D50 -0.88492 -0.00000 -0.00040 -0.00005 -0.00045 -0.88537 D51 -3.11148 0.00000 -0.00010 0.00004 -0.00006 -3.11154 D52 -0.02709 -0.00000 -0.00013 -0.00003 -0.00016 -0.02725 D53 -0.02175 0.00000 -0.00015 0.00011 -0.00004 -0.02179 D54 3.06263 -0.00000 -0.00017 0.00004 -0.00013 3.06250 D55 0.05294 -0.00000 0.00024 -0.00020 0.00004 0.05298 D56 -3.12635 -0.00000 0.00016 -0.00001 0.00015 -3.12620 D57 -3.03560 -0.00000 0.00028 -0.00026 0.00002 -3.03559 D58 0.06829 -0.00000 0.00020 -0.00008 0.00013 0.06842 D59 3.13896 0.00000 -0.00023 0.00023 -0.00000 3.13896 D60 -0.05209 -0.00000 0.00003 -0.00009 -0.00006 -0.05215 D61 0.05238 0.00001 -0.00022 0.00030 0.00008 0.05247 D62 -3.13866 0.00000 0.00005 -0.00002 0.00002 -3.13864 D63 -3.10951 -0.00000 0.00031 -0.00030 0.00001 -3.10950 D64 0.08311 -0.00000 0.00027 -0.00020 0.00008 0.08319 D65 0.08226 -0.00000 0.00004 0.00002 0.00006 0.08232 D66 -3.00831 0.00000 0.00001 0.00013 0.00014 -3.00817 D67 -0.03620 0.00000 0.00001 0.00002 0.00003 -0.03617 D68 3.05188 -0.00000 0.00004 -0.00009 -0.00005 3.05184 D69 3.06427 0.00000 -0.00021 0.00020 -0.00001 3.06426 D70 -0.03881 0.00000 -0.00013 0.00001 -0.00012 -0.03894 D71 0.07566 0.00000 0.00006 0.00026 0.00032 0.07598 D72 -3.12500 0.00000 0.00041 0.00011 0.00052 -3.12448 D73 -3.06884 0.00000 -0.00013 0.00017 0.00004 -3.06880 D74 0.01368 0.00000 0.00022 0.00002 0.00024 0.01392 D75 0.00422 0.00000 -0.00026 0.00014 -0.00012 0.00410 D76 3.13517 0.00000 -0.00007 0.00009 0.00001 3.13518 D77 -3.12875 -0.00000 -0.00028 -0.00003 -0.00031 -3.12905 D78 0.00220 -0.00000 -0.00009 -0.00009 -0.00018 0.00203 D79 -3.06771 -0.00001 -0.00274 -0.00025 -0.00299 -3.07070 D80 0.07366 -0.00001 -0.00261 -0.00026 -0.00287 0.07079 D81 0.08512 -0.00001 -0.00294 -0.00019 -0.00312 0.08200 D82 -3.05669 -0.00001 -0.00281 -0.00020 -0.00301 -3.05970 D83 -3.13891 0.00000 0.00005 -0.00001 0.00004 -3.13887 D84 0.00883 -0.00000 -0.00016 -0.00001 -0.00018 0.00865 D85 0.00291 -0.00000 -0.00008 -0.00000 -0.00008 0.00283 D86 -3.13254 -0.00000 -0.00029 -0.00000 -0.00030 -3.13284 D87 3.13915 -0.00000 -0.00005 0.00001 -0.00004 3.13911 D88 -0.00103 -0.00000 -0.00006 0.00000 -0.00006 -0.00109 D89 -0.00266 0.00000 0.00008 -0.00000 0.00007 -0.00258 D90 3.14034 0.00000 0.00006 -0.00001 0.00006 3.14040 D91 -0.00102 0.00000 0.00003 0.00001 0.00004 -0.00098 D92 -3.14068 -0.00000 -0.00003 -0.00000 -0.00003 -3.14071 D93 3.13457 0.00000 0.00024 0.00001 0.00025 3.13482 D94 -0.00509 0.00000 0.00018 0.00000 0.00018 -0.00491 D95 -0.00116 0.00000 0.00002 -0.00001 0.00001 -0.00115 D96 3.14108 0.00000 -0.00002 -0.00001 -0.00003 3.14105 D97 3.13851 0.00000 0.00008 -0.00000 0.00008 3.13859 D98 -0.00243 0.00000 0.00004 -0.00000 0.00004 -0.00240 D99 0.00141 -0.00000 -0.00003 0.00001 -0.00001 0.00139 D100 -3.14102 0.00000 -0.00000 0.00001 0.00001 -3.14101 D101 -3.14084 -0.00000 0.00002 0.00001 0.00003 -3.14081 D102 -0.00008 0.00000 0.00004 0.00001 0.00005 -0.00003 D103 0.00052 -0.00000 -0.00002 -0.00000 -0.00003 0.00049 D104 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D105 -3.14024 -0.00000 -0.00005 -0.00000 -0.00005 -3.14029 D106 -0.00006 -0.00000 -0.00003 0.00000 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.013662 0.000006 NO RMS Displacement 0.002264 0.000004 NO Predicted change in Energy=-6.612970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183228 5.354636 7.720677 2 9 0 -0.340627 7.434698 1.430318 3 9 0 2.936805 10.161285 4.812641 4 8 0 2.701037 5.928999 5.036745 5 1 0 1.754488 5.739508 4.978482 6 7 0 5.192711 6.068977 1.653398 7 7 0 4.920963 8.136432 2.532572 8 7 0 4.745799 7.188701 3.481373 9 7 0 1.869373 7.727390 8.747133 10 7 0 -0.079632 9.143597 15.959801 11 6 0 5.186680 7.414355 1.458905 12 6 0 4.907250 5.966381 2.939125 13 6 0 4.397256 7.545387 4.834261 14 6 0 2.891684 7.321125 5.129211 15 6 0 2.003300 8.104636 4.108211 16 6 0 1.189298 7.404853 3.211551 17 6 0 0.437816 8.121372 2.291424 18 6 0 0.423919 9.517483 2.275335 19 6 0 1.257587 10.208554 3.139595 20 6 0 2.037561 9.497144 4.012401 21 6 0 2.538457 7.843763 6.466964 22 6 0 2.187767 7.122406 7.591342 23 6 0 1.760122 5.502787 9.343111 24 6 0 1.635968 6.849599 9.728685 25 6 0 1.270868 7.319196 11.074266 26 6 0 1.102539 6.427564 12.142706 27 6 0 0.755155 6.892378 13.401604 28 6 0 0.571657 8.266458 13.608505 29 6 0 0.740047 9.167537 12.547053 30 6 0 1.086945 8.692270 11.293131 31 6 0 0.212633 8.750029 14.905403 32 1 0 5.389946 7.876533 0.502122 33 1 0 4.809702 5.055999 3.512411 34 1 0 1.162625 6.322301 3.173705 35 1 0 -0.282753 10.016938 1.612206 36 1 0 2.549603 8.921569 6.593007 37 1 0 1.611254 4.619916 9.950198 38 1 0 1.246003 5.361427 12.005414 39 1 0 0.627161 6.197801 14.224392 40 1 0 0.597947 10.230270 12.710143 41 1 0 1.218458 9.381132 10.466416 42 1 0 4.653727 8.593050 4.975486 43 1 0 4.972672 6.929560 5.529572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089790 0.000000 3 F 5.668194 5.442054 0.000000 4 O 2.793118 4.952289 4.244768 0.000000 5 H 2.802067 4.455630 4.580119 0.967086 0.000000 6 N 6.810223 5.703752 5.640648 4.204173 4.794383 7 N 6.492304 5.421414 3.638080 4.008954 4.664149 8 N 5.282259 5.489906 3.725720 2.861308 3.645468 9 N 2.604242 7.648893 4.747999 4.206288 4.262348 10 N 9.346653 14.631963 11.592832 11.720875 11.642216 11 C 7.243821 5.527418 4.884169 4.602786 5.193503 12 C 5.536946 5.654437 4.998993 3.044468 3.761696 13 C 4.246493 5.834948 2.996049 2.351780 3.204094 14 C 3.329367 4.913506 2.858105 1.408159 1.953828 15 C 4.543653 3.621315 2.365895 2.466254 2.532412 16 C 5.052079 2.348266 3.635271 2.791922 2.492961 17 C 6.338618 1.348703 4.094231 4.179169 3.824549 18 C 7.076455 2.374148 3.628637 5.068320 4.832237 19 C 6.738223 3.629077 2.370885 4.898706 4.858065 20 C 5.561735 4.071439 1.374812 3.771092 3.890150 21 C 2.809579 5.815863 2.875131 2.395471 2.694081 22 C 1.772501 6.666973 4.185335 2.865944 2.987839 23 C 1.683229 8.411761 6.603889 4.428518 4.371048 24 C 2.562519 8.550565 6.068520 4.898590 4.879629 25 C 3.992300 9.778343 7.075363 6.358435 6.315686 26 C 4.676901 10.855980 8.428230 7.300578 7.226657 27 C 6.056151 12.033559 9.445403 8.642073 8.560184 28 C 6.763312 12.240602 9.303307 9.136359 9.069833 29 C 6.317823 11.302760 8.101507 8.410609 8.370409 30 C 5.010396 10.044627 6.897590 7.027327 7.002800 31 C 8.187321 13.550428 10.548772 10.561286 10.487341 32 H 8.291594 5.822047 5.460638 5.620136 6.149896 33 H 4.969613 6.043112 5.591269 2.744484 3.457005 34 H 4.759513 2.556675 4.535596 2.447921 1.986749 35 H 8.070411 2.589285 4.541935 6.110787 5.811933 36 H 3.758840 6.100621 2.203752 3.376442 3.655737 37 H 2.416140 9.182657 7.671920 5.200322 5.098231 38 H 4.386047 10.892590 8.810984 7.141541 7.055444 39 H 6.740222 12.890107 10.470183 9.422637 9.325651 40 H 7.153999 11.658929 8.236842 9.044610 9.015715 41 H 4.968152 9.373922 5.960413 6.602772 6.608039 42 H 4.911900 6.233263 2.331030 3.303622 4.067960 43 H 3.881021 6.729799 3.886231 2.530677 3.475144 6 7 8 9 10 6 N 0.000000 7 N 2.262998 0.000000 8 N 2.189749 1.352442 0.000000 9 N 8.007246 6.935437 6.024305 0.000000 10 N 15.553907 14.363523 13.521004 7.604396 0.000000 11 C 1.359377 1.320894 2.082228 8.013787 15.524184 12 C 1.321025 2.207848 1.346909 6.786959 14.300409 13 C 3.595890 2.433388 1.441879 4.661961 12.098530 14 C 4.352456 3.394883 2.484079 3.781473 11.377689 15 C 4.510250 3.316083 2.958575 4.656163 12.078005 16 C 4.498858 3.862842 3.573266 5.586520 12.928700 17 C 5.218087 4.489653 4.565585 6.624255 13.716312 18 C 5.917802 4.711357 5.055334 6.868620 13.698830 19 C 5.901702 4.252352 4.626441 6.162382 12.933676 20 C 5.222278 3.515030 3.597979 5.057470 12.138692 21 C 5.776274 4.608843 3.770308 2.379157 9.932669 22 C 6.737847 5.838644 4.841464 1.342845 8.902663 23 C 8.440079 7.956786 6.790917 2.305641 7.773080 24 C 8.858332 8.014435 6.986769 1.337325 6.858025 25 C 10.280887 9.324784 8.351299 2.437289 5.387090 26 C 11.264265 10.481186 9.427161 3.715844 4.831622 27 C 12.585318 11.706301 10.696916 4.858273 3.508451 28 C 13.004139 11.899986 11.006536 5.060395 2.592709 29 C 12.169593 10.901058 10.106849 4.217676 3.509885 30 C 10.801085 9.578938 8.756226 2.832895 4.831397 31 C 14.408499 13.252615 12.389342 6.458704 1.162786 32 H 2.152114 2.100052 3.124736 8.966431 16.445716 33 H 2.151453 3.234429 2.133885 6.571467 13.983975 34 H 4.314754 4.222231 3.699250 5.791103 13.152458 35 H 6.750467 5.609104 6.064573 7.796208 14.375585 36 H 6.286735 4.767276 4.184301 2.555199 9.731341 37 H 9.152240 8.851058 7.633461 3.342213 7.709612 38 H 11.101413 10.532840 9.393976 4.074649 5.630212 39 H 13.375004 12.605304 11.548053 5.820919 3.491262 40 H 12.675955 11.254136 10.565322 4.856581 3.492885 41 H 10.219312 8.843286 8.126482 2.472749 5.649667 42 H 4.206865 2.499549 2.052571 4.767318 11.973427 43 H 3.976649 3.231288 2.076955 4.540892 11.799043 11 12 13 14 15 11 C 0.000000 12 C 2.089440 0.000000 13 C 3.468917 2.518908 0.000000 14 C 4.329762 3.270216 1.550495 0.000000 15 C 4.198716 3.791019 2.563383 1.563827 0.000000 16 C 4.364736 3.995821 3.597768 2.565647 1.398677 17 C 4.872850 5.003932 4.740774 3.836000 2.398278 18 C 5.270066 5.757708 5.121003 4.365600 2.801788 19 C 5.105883 5.599666 4.452177 3.868604 2.433265 20 C 4.557993 4.674753 3.170641 2.590723 1.396220 21 C 5.681384 4.645578 2.491963 1.479021 2.432727 22 C 6.832679 5.511362 3.558405 2.568478 3.623673 23 C 8.806594 7.150551 5.608602 4.726917 5.850892 24 C 9.017525 7.588115 5.662527 4.791067 5.770596 25 C 10.382572 9.012985 6.983059 6.162040 7.048354 26 C 11.480312 9.969675 8.094322 7.293052 8.256939 27 C 12.749075 11.294283 9.332238 8.554593 9.454871 28 C 13.024488 11.744079 9.599089 8.841641 9.608921 29 C 12.074486 10.951039 8.688711 7.941232 8.598815 30 C 10.730932 9.581995 7.347823 6.567423 7.266918 31 C 14.399078 13.152183 10.972243 10.236846 10.963684 32 H 1.081831 3.133792 4.456739 5.287697 4.952301 33 H 3.149737 1.080263 2.848588 3.379886 4.186294 34 H 4.508452 3.768810 3.836173 2.794870 2.180999 35 H 6.059013 6.715940 6.196183 5.451035 3.887542 36 H 5.965305 5.257612 2.898428 2.195710 2.672084 37 H 9.627804 7.863314 6.518665 5.672561 6.813647 38 H 11.444313 9.796341 8.131759 7.336951 8.394314 39 H 13.609808 12.071867 10.208044 9.439929 10.385899 40 H 12.473019 11.498854 9.147287 8.437707 8.971431 41 H 10.037442 9.051399 6.722788 5.960627 6.532395 42 H 3.746959 3.333231 1.087805 2.178582 2.831161 43 H 4.105016 2.764491 1.092613 2.155023 3.495460 16 17 18 19 20 16 C 0.000000 17 C 1.387356 0.000000 18 C 2.434237 1.396273 0.000000 19 C 2.805456 2.397446 1.385470 0.000000 20 C 2.395536 2.722810 2.371003 1.369765 0.000000 21 C 3.551139 4.682403 4.984212 4.278347 3.001574 22 C 4.501032 5.670044 6.091592 5.496144 4.297762 23 C 6.445132 7.637524 8.237517 7.802590 6.666958 24 C 6.555979 7.639753 8.008689 7.405529 6.312422 25 C 7.863605 8.858655 9.108841 8.444381 7.429752 26 C 8.984884 10.017914 10.362101 9.766060 8.740620 27 C 10.212163 11.182451 11.436553 10.796216 9.827843 28 C 10.450861 11.318802 11.402966 10.669598 9.785125 29 C 9.511071 10.313279 10.282538 9.479020 8.639008 30 C 8.184122 9.043120 9.079715 8.295082 7.386510 31 C 11.811416 12.631642 12.655127 11.901826 11.070051 32 H 5.020850 5.271161 5.522538 5.428718 5.117316 33 H 4.326079 5.477290 6.377326 6.269397 5.259137 34 H 1.083541 2.130827 3.400285 3.887563 3.398316 35 H 3.398210 2.138628 1.090220 2.177678 3.378607 36 H 3.947797 4.858351 4.849323 3.905341 2.693139 37 H 7.303648 8.502586 9.181473 8.817158 7.695877 38 H 9.028335 10.130748 10.612402 10.104332 9.034322 39 H 11.093045 12.088495 12.403288 11.804927 10.824031 40 H 9.927534 10.631219 10.460573 9.593279 8.846507 41 H 7.519281 8.308242 8.230655 7.373497 6.506819 42 H 4.065163 5.020017 5.102614 4.184987 2.930740 43 H 4.462403 5.698327 6.162675 5.501423 4.184396 21 22 23 24 25 21 C 0.000000 22 C 1.381146 0.000000 23 C 3.789221 2.423787 0.000000 24 C 3.527275 2.224217 1.406408 0.000000 25 C 4.807201 3.606964 2.556484 1.471193 0.000000 26 C 6.023415 4.730268 3.020821 2.508019 1.401751 27 C 7.223194 5.988692 4.405937 3.777300 2.421701 28 C 7.419473 6.334581 5.219570 4.265355 2.794382 29 C 6.477201 5.553154 4.973549 3.757487 2.422238 30 C 5.110650 4.168875 3.798493 2.478781 1.402520 31 C 8.799887 7.748922 6.624076 5.695254 4.224305 32 H 6.611460 7.815350 9.847506 10.013811 11.359914 33 H 4.653984 5.270888 6.595197 7.206362 8.650263 34 H 3.879861 4.605063 6.252214 6.593168 7.963943 35 H 6.020847 7.087444 9.182472 8.921365 9.961031 36 H 1.085209 2.089159 4.458074 3.867850 4.927925 37 H 4.835888 3.486980 1.081747 2.240796 2.943724 38 H 6.205389 4.844791 2.715172 2.747767 2.168067 39 H 8.157201 6.876608 5.059007 4.653377 3.405170 40 H 6.959762 6.195843 5.919177 4.625529 3.406357 41 H 4.483471 3.782519 4.073914 2.669686 2.150305 42 H 2.694495 3.884128 6.082666 5.894013 7.089538 43 H 2.764032 3.470415 5.186448 5.364004 6.678233 26 27 28 29 30 26 C 0.000000 27 C 1.386200 0.000000 28 C 2.410795 1.401634 0.000000 29 C 2.793268 2.430398 1.402490 0.000000 30 C 2.418866 2.792016 2.409936 1.385112 0.000000 31 C 3.717293 2.450839 1.429924 2.452405 3.717023 32 H 12.489378 13.742142 13.969439 12.975693 11.645906 33 H 9.492431 10.844711 11.410486 10.728075 9.360609 34 H 8.969820 10.251875 10.630807 9.804774 8.458579 35 H 11.211337 12.240508 12.153411 11.015374 9.866668 36 H 6.254056 7.327664 7.318378 6.227813 4.927790 37 H 2.886776 4.220094 5.268895 5.308815 4.320005 38 H 1.084472 2.129339 3.385831 3.877607 3.409862 39 H 2.147602 1.084343 2.159106 3.412556 3.876347 40 H 3.877779 3.412383 2.159700 1.084524 2.147670 41 H 3.398081 3.876065 3.396112 2.145589 1.084106 42 H 8.286694 9.438782 9.555050 8.542573 7.255648 43 H 7.678767 8.930717 9.296526 8.495216 7.171097 31 32 33 34 35 31 C 0.000000 32 H 15.330429 0.000000 33 H 12.828841 4.165805 0.000000 34 H 12.017865 5.236720 3.875489 0.000000 35 H 13.362617 6.163858 7.358994 4.263536 0.000000 36 H 8.636364 6.801362 5.435140 4.513483 5.833562 37 H 6.600609 10.684110 7.201759 7.001446 10.111242 38 H 4.578254 12.482938 9.215440 8.884218 11.490416 39 H 2.673850 14.622002 11.556120 11.064353 13.209125 40 H 2.675583 13.324380 11.362669 10.321567 11.134871 41 H 4.595060 10.906525 8.942147 7.908426 9.003050 42 H 10.878934 4.589815 3.830881 4.537677 6.140679 43 H 10.671376 5.132848 2.757848 4.520546 7.245492 36 37 38 39 40 36 H 0.000000 37 H 5.536737 0.000000 38 H 6.608187 2.215212 0.000000 39 H 8.327829 4.661213 2.450786 0.000000 40 H 6.552940 6.334049 4.962082 4.307506 0.000000 41 H 4.121461 4.805201 4.304336 4.960405 2.477980 42 H 2.674254 7.056217 8.454340 10.367870 8.885649 43 H 3.312138 6.014609 7.634372 9.747761 9.032913 41 42 43 41 H 0.000000 42 H 6.524757 0.000000 43 H 6.669090 1.782116 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): 0.3150313 0.0583517 0.0551790 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 2801.5794775926 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.003031 -0.001766 0.001040 Rot= 1.000000 0.000031 -0.000008 -0.000112 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2907 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2387 1525. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54737992 A.U. after 8 cycles NFock= 8 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 0.000008847 -0.000007972 -0.000009028 2 9 -0.000001055 0.000005662 0.000010069 3 9 0.000007289 0.000016833 0.000008263 4 8 -0.000016001 0.000005552 -0.000013270 5 1 0.000011171 -0.000000641 0.000008240 6 7 -0.000004698 -0.000007682 0.000016333 7 7 0.000008029 0.000005598 0.000006459 8 7 -0.000014303 0.000005410 0.000005023 9 7 -0.000002492 -0.000008248 -0.000013422 10 7 0.000002605 0.000002924 0.000011162 11 6 -0.000006288 -0.000007771 0.000001194 12 6 0.000009160 -0.000007494 -0.000027624 13 6 0.000012075 -0.000002849 -0.000012248 14 6 0.000041838 -0.000009826 0.000007458 15 6 -0.000025909 0.000018508 -0.000022664 16 6 -0.000008307 -0.000003134 0.000001906 17 6 0.000004751 -0.000027686 -0.000005234 18 6 0.000000809 0.000034882 0.000003775 19 6 0.000011254 -0.000017373 0.000005295 20 6 -0.000027131 -0.000004029 -0.000011153 21 6 -0.000015233 0.000009266 0.000009079 22 6 -0.000010905 0.000017536 0.000003663 23 6 -0.000008366 0.000013946 0.000025202 24 6 0.000009407 -0.000021121 -0.000017576 25 6 -0.000000072 -0.000009580 0.000007956 26 6 -0.000003561 -0.000002024 0.000006747 27 6 0.000003839 -0.000014464 0.000000530 28 6 -0.000001006 0.000009628 0.000016591 29 6 0.000003976 0.000002214 -0.000009433 30 6 0.000002137 0.000014351 0.000010109 31 6 0.000004947 -0.000008568 -0.000022962 32 1 -0.000003748 0.000000568 0.000003613 33 1 -0.000000935 0.000002477 -0.000003856 34 1 0.000005642 0.000005198 0.000006333 35 1 0.000003848 -0.000001741 0.000003702 36 1 0.000004778 -0.000005704 -0.000005415 37 1 0.000002876 0.000003236 -0.000002558 38 1 -0.000002290 0.000005757 0.000002332 39 1 0.000001884 0.000001668 -0.000002047 40 1 0.000003441 -0.000001670 -0.000000298 41 1 0.000001462 -0.000002959 0.000001987 42 1 -0.000005279 -0.000010560 -0.000001392 43 1 -0.000008487 0.000001882 -0.000002838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041838 RMS 0.000011067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024347 RMS 0.000006390 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= -8.12D-08 DEPred=-6.61D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.44D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00104 0.00273 0.00842 0.01053 0.01171 Eigenvalues --- 0.01192 0.01475 0.01554 0.01716 0.01782 Eigenvalues --- 0.01793 0.01839 0.02017 0.02059 0.02063 Eigenvalues --- 0.02067 0.02101 0.02127 0.02133 0.02153 Eigenvalues --- 0.02170 0.02171 0.02195 0.02200 0.02206 Eigenvalues --- 0.02249 0.02292 0.02304 0.02368 0.02451 Eigenvalues --- 0.02477 0.02513 0.02564 0.03664 0.04537 Eigenvalues --- 0.05508 0.06288 0.06563 0.06899 0.07447 Eigenvalues --- 0.08280 0.08465 0.09445 0.11837 0.12892 Eigenvalues --- 0.15799 0.15901 0.15968 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16011 0.16058 0.16228 Eigenvalues --- 0.16624 0.17791 0.20803 0.22033 0.22045 Eigenvalues --- 0.22508 0.23000 0.23443 0.23579 0.23764 Eigenvalues --- 0.23858 0.24030 0.24596 0.24888 0.24967 Eigenvalues --- 0.25003 0.25089 0.25306 0.25842 0.26833 Eigenvalues --- 0.27391 0.28024 0.31043 0.32669 0.34281 Eigenvalues --- 0.34445 0.34575 0.34958 0.35206 0.35319 Eigenvalues --- 0.35358 0.35388 0.35441 0.35523 0.35728 Eigenvalues --- 0.35800 0.35878 0.36248 0.36881 0.38729 Eigenvalues --- 0.39933 0.41146 0.41513 0.41762 0.42360 Eigenvalues --- 0.43293 0.44363 0.45049 0.45408 0.46245 Eigenvalues --- 0.46532 0.46648 0.46958 0.47165 0.48479 Eigenvalues --- 0.48959 0.49561 0.51466 0.52073 0.53402 Eigenvalues --- 0.53785 0.54204 0.55270 0.56775 0.59538 Eigenvalues --- 0.62423 0.67174 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.02804827D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41130 0.76278 -0.94231 -0.23177 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193139 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000233 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 3.34954 0.00001 -0.00012 0.00004 -0.00008 3.34947 R2 3.18084 0.00001 -0.00001 0.00006 0.00005 3.18089 R3 2.54868 -0.00001 0.00003 -0.00003 0.00000 2.54868 R4 2.59802 0.00002 -0.00006 -0.00002 -0.00008 2.59794 R5 1.82753 -0.00001 0.00005 -0.00003 0.00002 1.82754 R6 2.66103 -0.00000 -0.00009 0.00002 -0.00007 2.66096 R7 2.56885 0.00000 -0.00003 0.00001 -0.00002 2.56883 R8 2.49637 -0.00002 0.00003 -0.00002 0.00001 2.49638 R9 2.55575 -0.00001 -0.00001 0.00000 -0.00001 2.55574 R10 2.49613 0.00000 0.00001 -0.00000 0.00001 2.49614 R11 2.54529 0.00001 -0.00002 0.00002 -0.00000 2.54529 R12 2.72476 -0.00001 0.00002 -0.00001 0.00001 2.72477 R13 2.53761 -0.00001 0.00003 -0.00003 -0.00000 2.53761 R14 2.52718 0.00001 -0.00003 0.00005 0.00002 2.52719 R15 2.19735 0.00001 -0.00002 0.00001 -0.00001 2.19734 R16 2.04436 -0.00000 0.00001 -0.00001 0.00000 2.04437 R17 2.04140 -0.00000 0.00001 -0.00001 0.00000 2.04140 R18 2.93001 -0.00000 0.00001 -0.00001 -0.00000 2.93001 R19 2.05565 -0.00001 0.00003 -0.00003 -0.00000 2.05565 R20 2.06474 -0.00001 0.00003 -0.00002 0.00001 2.06475 R21 2.95521 0.00002 0.00002 0.00009 0.00011 2.95532 R22 2.79495 0.00001 -0.00005 0.00001 -0.00004 2.79490 R23 2.64312 -0.00001 0.00006 -0.00004 0.00002 2.64314 R24 2.63847 0.00000 -0.00002 0.00002 -0.00000 2.63847 R25 2.62172 -0.00001 0.00001 -0.00001 -0.00001 2.62172 R26 2.04760 -0.00000 0.00002 -0.00001 0.00001 2.04760 R27 2.63857 0.00002 -0.00007 0.00007 -0.00000 2.63857 R28 2.61816 -0.00001 0.00002 -0.00005 -0.00003 2.61813 R29 2.06022 -0.00001 0.00002 -0.00002 -0.00000 2.06022 R30 2.58848 -0.00002 0.00009 -0.00007 0.00003 2.58851 R31 2.60999 0.00001 0.00000 0.00003 0.00003 2.61002 R32 2.05075 -0.00001 0.00002 -0.00002 0.00000 2.05075 R33 2.65773 -0.00002 0.00008 -0.00007 0.00000 2.65773 R34 2.04421 -0.00000 0.00002 -0.00001 0.00000 2.04421 R35 2.78015 0.00002 -0.00003 0.00005 0.00002 2.78017 R36 2.64893 0.00001 -0.00001 0.00001 0.00001 2.64893 R37 2.65038 0.00001 -0.00001 0.00002 0.00001 2.65039 R38 2.61954 -0.00000 -0.00001 -0.00000 -0.00001 2.61953 R39 2.04935 -0.00001 0.00001 -0.00002 -0.00001 2.04935 R40 2.64870 0.00001 -0.00002 0.00002 -0.00000 2.64870 R41 2.04911 -0.00000 0.00002 -0.00001 0.00001 2.04912 R42 2.65032 0.00000 -0.00002 0.00001 -0.00001 2.65031 R43 2.70216 -0.00001 0.00005 -0.00004 0.00001 2.70217 R44 2.61748 -0.00001 0.00001 -0.00001 0.00000 2.61748 R45 2.04945 -0.00000 0.00001 -0.00001 0.00000 2.04946 R46 2.04866 -0.00000 0.00000 -0.00001 -0.00000 2.04866 A1 1.55399 0.00000 0.00002 0.00001 0.00002 1.55401 A2 1.90729 0.00001 -0.00002 0.00003 0.00001 1.90730 A3 1.78765 -0.00000 -0.00001 -0.00000 -0.00001 1.78764 A4 1.78567 -0.00001 -0.00003 0.00001 -0.00002 1.78565 A5 1.91556 -0.00000 0.00004 -0.00002 0.00001 1.91557 A6 2.11321 -0.00001 0.00002 -0.00001 0.00001 2.11322 A7 2.25391 0.00001 -0.00006 0.00004 -0.00002 2.25389 A8 1.95778 0.00001 -0.00001 0.00002 0.00002 1.95780 A9 2.01045 0.00001 0.00003 -0.00001 0.00002 2.01047 A10 2.15139 -0.00000 -0.00002 0.00002 -0.00001 2.15138 A11 2.12132 -0.00001 -0.00000 -0.00001 -0.00001 2.12131 A12 1.92544 0.00000 -0.00002 0.00002 -0.00000 1.92543 A13 2.21614 -0.00000 -0.00004 0.00000 -0.00003 2.21611 A14 2.14161 -0.00000 0.00006 -0.00002 0.00004 2.14164 A15 1.95782 0.00001 -0.00003 0.00004 0.00000 1.95782 A16 1.87871 0.00000 0.00000 0.00000 0.00001 1.87872 A17 1.90749 0.00000 -0.00006 0.00003 -0.00003 1.90746 A18 1.92148 -0.00000 0.00001 -0.00001 0.00000 1.92149 A19 1.88473 -0.00001 0.00005 -0.00005 -0.00000 1.88473 A20 1.91351 0.00000 0.00003 -0.00002 0.00001 1.91352 A21 1.83585 -0.00001 0.00011 -0.00006 0.00005 1.83591 A22 1.95577 -0.00000 0.00008 -0.00009 -0.00001 1.95576 A23 1.95671 0.00000 0.00010 -0.00005 0.00005 1.95676 A24 1.93367 0.00001 -0.00009 0.00008 -0.00001 1.93366 A25 1.93142 0.00001 -0.00007 0.00014 0.00007 1.93149 A26 1.85231 -0.00001 -0.00014 -0.00002 -0.00015 1.85215 A27 2.09266 -0.00002 0.00005 -0.00010 -0.00005 2.09260 A28 2.13005 0.00002 -0.00005 0.00007 0.00002 2.13007 A29 2.05927 0.00001 -0.00001 0.00004 0.00003 2.05930 A30 2.07375 -0.00000 -0.00004 0.00003 -0.00002 2.07374 A31 2.13717 -0.00001 0.00017 -0.00009 0.00008 2.13725 A32 2.07087 0.00001 -0.00013 0.00007 -0.00007 2.07081 A33 2.06364 0.00000 -0.00001 0.00000 -0.00001 2.06364 A34 2.08975 0.00000 -0.00004 0.00003 -0.00001 2.08974 A35 2.12873 -0.00000 0.00005 -0.00004 0.00001 2.12875 A36 2.07780 -0.00000 0.00003 -0.00006 -0.00003 2.07778 A37 2.06182 0.00000 0.00003 0.00002 0.00005 2.06187 A38 2.14236 0.00000 -0.00006 0.00003 -0.00002 2.14234 A39 2.07266 0.00001 -0.00006 0.00013 0.00006 2.07272 A40 2.04643 0.00001 -0.00004 0.00010 0.00006 2.04649 A41 2.08570 -0.00001 0.00001 -0.00000 0.00001 2.08571 A42 2.15045 -0.00000 0.00003 -0.00010 -0.00007 2.15038 A43 2.22991 -0.00000 0.00003 -0.00001 0.00002 2.22992 A44 2.04155 -0.00000 0.00005 -0.00002 0.00003 2.04157 A45 2.01173 0.00001 -0.00007 0.00003 -0.00004 2.01168 A46 1.96699 -0.00001 0.00003 -0.00003 0.00000 1.96699 A47 2.19069 -0.00000 0.00005 -0.00002 0.00003 2.19072 A48 2.12421 0.00001 -0.00007 0.00004 -0.00003 2.12418 A49 1.95059 -0.00000 -0.00002 -0.00001 -0.00002 1.95057 A50 2.09867 0.00000 -0.00005 -0.00000 -0.00005 2.09862 A51 2.23390 0.00000 0.00007 0.00001 0.00008 2.23398 A52 1.99537 0.00000 -0.00002 0.00001 -0.00001 1.99536 A53 2.10029 0.00000 -0.00006 0.00001 -0.00005 2.10024 A54 2.18747 -0.00000 0.00008 -0.00002 0.00007 2.18753 A55 2.12223 0.00001 0.00002 0.00002 0.00004 2.12226 A56 2.08032 -0.00000 0.00000 -0.00001 -0.00000 2.08032 A57 2.08064 -0.00000 -0.00002 -0.00001 -0.00003 2.08060 A58 2.10485 0.00000 0.00001 0.00001 0.00002 2.10487 A59 2.10941 0.00000 0.00002 0.00000 0.00002 2.10943 A60 2.06891 -0.00000 -0.00002 -0.00001 -0.00004 2.06887 A61 2.08931 -0.00000 0.00002 -0.00001 0.00000 2.08931 A62 2.09891 0.00000 -0.00001 0.00000 -0.00000 2.09890 A63 2.09497 0.00000 -0.00001 0.00001 -0.00000 2.09497 A64 2.09719 0.00000 -0.00002 0.00001 -0.00002 2.09717 A65 2.09241 -0.00000 0.00002 -0.00001 0.00001 2.09243 A66 2.09358 0.00000 0.00000 0.00000 0.00001 2.09359 A67 2.08836 0.00000 0.00002 -0.00000 0.00001 2.08838 A68 2.09443 0.00000 -0.00002 0.00001 -0.00001 2.09442 A69 2.10039 -0.00000 0.00000 -0.00001 -0.00000 2.10039 A70 2.10602 0.00000 0.00000 0.00001 0.00001 2.10603 A71 2.07964 -0.00000 0.00001 -0.00001 0.00000 2.07964 A72 2.09752 0.00000 -0.00002 0.00000 -0.00001 2.09751 A73 3.14193 -0.00000 0.00003 -0.00004 -0.00001 3.14192 A74 3.14125 0.00000 -0.00016 0.00016 -0.00000 3.14125 D1 -0.00687 0.00000 0.00008 -0.00000 0.00007 -0.00680 D2 3.08044 -0.00000 0.00027 -0.00013 0.00014 3.08058 D3 0.00155 -0.00000 0.00001 -0.00001 -0.00000 0.00154 D4 3.13544 0.00000 0.00016 0.00003 0.00019 3.13563 D5 -2.88353 -0.00000 0.00062 -0.00027 0.00035 -2.88319 D6 -0.78123 0.00000 0.00062 -0.00025 0.00037 -0.78086 D7 1.29956 -0.00001 0.00057 -0.00037 0.00020 1.29976 D8 0.00208 0.00000 -0.00010 0.00011 0.00001 0.00210 D9 3.13608 -0.00000 -0.00003 0.00002 -0.00001 3.13607 D10 -0.00446 0.00000 0.00006 -0.00004 0.00002 -0.00444 D11 3.13904 -0.00000 -0.00002 0.00001 -0.00001 3.13902 D12 -0.00385 0.00000 -0.00004 0.00009 0.00004 -0.00381 D13 -3.11431 0.00000 0.00008 0.00000 0.00009 -3.11423 D14 0.00108 -0.00000 0.00009 -0.00012 -0.00004 0.00104 D15 -3.13306 -0.00000 0.00002 -0.00003 -0.00001 -3.13307 D16 0.00552 -0.00000 -0.00001 -0.00003 -0.00004 0.00548 D17 -3.13788 -0.00000 0.00007 -0.00008 -0.00001 -3.13789 D18 3.11273 -0.00000 -0.00015 0.00006 -0.00009 3.11264 D19 -0.03067 0.00000 -0.00007 0.00001 -0.00006 -0.03073 D20 1.78132 0.00000 -0.00004 0.00010 0.00006 1.78138 D21 -0.33505 0.00000 -0.00004 0.00008 0.00004 -0.33501 D22 -2.41212 -0.00000 -0.00004 0.00008 0.00004 -2.41208 D23 -1.32249 0.00000 0.00011 -0.00001 0.00010 -1.32238 D24 2.84433 -0.00000 0.00011 -0.00002 0.00009 2.84442 D25 0.76726 -0.00000 0.00011 -0.00002 0.00009 0.76734 D26 0.01047 -0.00000 -0.00014 0.00001 -0.00012 0.01035 D27 -3.07919 0.00000 -0.00033 0.00014 -0.00019 -3.07938 D28 -0.00943 -0.00000 0.00015 -0.00002 0.00012 -0.00931 D29 -3.14109 0.00000 0.00004 -0.00001 0.00003 -3.14106 D30 1.14109 -0.00000 -0.00007 -0.00007 -0.00014 1.14095 D31 -0.97573 -0.00000 -0.00019 0.00003 -0.00016 -0.97589 D32 -3.02539 -0.00000 0.00008 -0.00009 -0.00001 -3.02540 D33 -3.05049 -0.00000 -0.00008 -0.00004 -0.00012 -3.05062 D34 1.11587 0.00000 -0.00019 0.00005 -0.00014 1.11573 D35 -0.93378 0.00000 0.00008 -0.00007 0.00001 -0.93378 D36 -0.96189 -0.00000 -0.00001 -0.00010 -0.00011 -0.96200 D37 -3.07871 -0.00000 -0.00012 -0.00000 -0.00013 -3.07883 D38 1.15482 -0.00000 0.00015 -0.00012 0.00002 1.15484 D39 -0.04270 -0.00000 0.00004 -0.00001 0.00003 -0.04267 D40 -3.13028 -0.00000 0.00010 -0.00013 -0.00003 -3.13032 D41 2.00180 -0.00001 0.00018 -0.00009 0.00009 2.00189 D42 -1.08578 -0.00001 0.00023 -0.00021 0.00002 -1.08576 D43 -2.18387 0.00001 -0.00004 0.00012 0.00008 -2.18379 D44 1.01173 0.00001 0.00001 -0.00000 0.00001 1.01174 D45 0.11241 0.00000 -0.00065 0.00013 -0.00053 0.11188 D46 -3.02595 0.00000 -0.00042 0.00012 -0.00030 -3.02625 D47 -1.93122 0.00001 -0.00081 0.00014 -0.00067 -1.93189 D48 1.21360 0.00001 -0.00058 0.00014 -0.00045 1.21316 D49 2.25299 -0.00001 -0.00058 -0.00003 -0.00061 2.25238 D50 -0.88537 -0.00001 -0.00035 -0.00003 -0.00039 -0.88576 D51 -3.11154 0.00000 -0.00005 0.00001 -0.00004 -3.11157 D52 -0.02725 0.00000 -0.00012 0.00000 -0.00012 -0.02737 D53 -0.02179 0.00000 -0.00010 0.00013 0.00003 -0.02176 D54 3.06250 0.00000 -0.00018 0.00012 -0.00005 3.06244 D55 0.05298 -0.00000 0.00013 -0.00004 0.00009 0.05307 D56 -3.12620 -0.00000 0.00009 -0.00001 0.00008 -3.12612 D57 -3.03559 -0.00000 0.00019 -0.00016 0.00003 -3.03556 D58 0.06842 -0.00000 0.00015 -0.00013 0.00002 0.06844 D59 3.13896 0.00000 -0.00008 0.00008 0.00000 3.13896 D60 -0.05215 -0.00000 0.00001 -0.00007 -0.00006 -0.05221 D61 0.05247 0.00000 -0.00001 0.00009 0.00008 0.05254 D62 -3.13864 0.00000 0.00007 -0.00006 0.00001 -3.13862 D63 -3.10950 -0.00000 0.00014 -0.00016 -0.00002 -3.10953 D64 0.08319 -0.00000 0.00014 -0.00008 0.00006 0.08326 D65 0.08232 -0.00000 0.00005 -0.00001 0.00004 0.08236 D66 -3.00817 -0.00000 0.00005 0.00008 0.00013 -3.00804 D67 -0.03617 0.00000 -0.00001 0.00002 0.00001 -0.03616 D68 3.05184 -0.00000 -0.00001 -0.00007 -0.00008 3.05175 D69 3.06426 0.00000 -0.00013 0.00009 -0.00004 3.06422 D70 -0.03894 0.00000 -0.00009 0.00005 -0.00004 -0.03898 D71 0.07598 0.00001 0.00023 0.00014 0.00038 0.07636 D72 -3.12448 0.00000 0.00045 0.00000 0.00045 -3.12403 D73 -3.06880 0.00001 0.00001 0.00015 0.00016 -3.06864 D74 0.01392 0.00000 0.00022 0.00001 0.00023 0.01415 D75 0.00410 0.00000 -0.00009 0.00002 -0.00007 0.00403 D76 3.13518 0.00000 0.00002 0.00001 0.00003 3.13521 D77 -3.12905 -0.00000 -0.00026 -0.00002 -0.00028 -3.12933 D78 0.00203 -0.00000 -0.00015 -0.00003 -0.00018 0.00185 D79 -3.07070 -0.00001 -0.00262 -0.00009 -0.00271 -3.07341 D80 0.07079 -0.00001 -0.00251 -0.00011 -0.00262 0.06818 D81 0.08200 -0.00001 -0.00274 -0.00008 -0.00282 0.07918 D82 -3.05970 -0.00001 -0.00262 -0.00010 -0.00272 -3.06242 D83 -3.13887 -0.00000 0.00004 -0.00002 0.00002 -3.13884 D84 0.00865 -0.00000 -0.00015 -0.00002 -0.00017 0.00848 D85 0.00283 -0.00000 -0.00008 0.00001 -0.00007 0.00276 D86 -3.13284 -0.00000 -0.00027 0.00000 -0.00027 -3.13310 D87 3.13911 0.00000 -0.00004 0.00002 -0.00003 3.13909 D88 -0.00109 0.00000 -0.00006 0.00002 -0.00004 -0.00114 D89 -0.00258 0.00000 0.00007 -0.00001 0.00007 -0.00251 D90 3.14040 0.00000 0.00006 -0.00001 0.00005 3.14045 D91 -0.00098 0.00000 0.00003 -0.00000 0.00003 -0.00095 D92 -3.14071 -0.00000 -0.00003 -0.00000 -0.00003 -3.14075 D93 3.13482 0.00000 0.00022 0.00000 0.00022 3.13504 D94 -0.00491 0.00000 0.00016 -0.00000 0.00016 -0.00476 D95 -0.00115 -0.00000 0.00001 -0.00000 0.00001 -0.00114 D96 3.14105 -0.00000 -0.00003 0.00000 -0.00003 3.14102 D97 3.13859 0.00000 0.00007 0.00000 0.00008 3.13867 D98 -0.00240 0.00000 0.00003 0.00000 0.00004 -0.00236 D99 0.00139 0.00000 -0.00002 0.00000 -0.00001 0.00138 D100 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D101 -3.14081 0.00000 0.00003 -0.00000 0.00003 -3.14078 D102 -0.00003 0.00000 0.00004 0.00000 0.00005 0.00002 D103 0.00049 -0.00000 -0.00003 0.00000 -0.00003 0.00047 D104 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14067 D105 -3.14029 -0.00000 -0.00004 -0.00000 -0.00005 -3.14034 D106 -0.00010 -0.00000 -0.00003 -0.00000 -0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.011881 0.000006 NO RMS Displacement 0.001931 0.000004 NO Predicted change in Energy=-4.368535D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184476 5.354522 7.720891 2 9 0 -0.341490 7.433433 1.431829 3 9 0 2.936354 10.161381 4.812642 4 8 0 2.702348 5.928934 5.036867 5 1 0 1.755855 5.739110 4.978655 6 7 0 5.192659 6.069598 1.652728 7 7 0 4.920546 8.137042 2.531840 8 7 0 4.746088 7.189329 3.480782 9 7 0 1.870039 7.727238 8.747168 10 7 0 -0.080902 9.144089 15.959150 11 6 0 5.186059 7.414946 1.458128 12 6 0 4.907773 5.967019 2.938588 13 6 0 4.397880 7.545990 4.833770 14 6 0 2.892520 7.321089 5.129299 15 6 0 2.003383 8.104329 4.108655 16 6 0 1.189253 7.404200 3.212362 17 6 0 0.437070 8.120421 2.292581 18 6 0 0.422542 9.516526 2.276536 19 6 0 1.256306 10.207904 3.140433 20 6 0 2.037036 9.496852 4.012877 21 6 0 2.539466 7.843646 6.467105 22 6 0 2.188754 7.122247 7.591470 23 6 0 1.760909 5.502652 9.343232 24 6 0 1.636433 6.849467 9.728701 25 6 0 1.270943 7.319172 11.074148 26 6 0 1.099230 6.427369 12.141913 27 6 0 0.751518 6.892310 13.400666 28 6 0 0.571049 8.266705 13.608127 29 6 0 0.742783 9.167951 12.547360 30 6 0 1.089985 8.692554 11.293571 31 6 0 0.211660 8.750419 14.904876 32 1 0 5.388768 7.877112 0.501221 33 1 0 4.810790 5.056635 3.511968 34 1 0 1.163005 6.321639 3.174424 35 1 0 -0.284700 10.015728 1.613826 36 1 0 2.550552 8.921446 6.593214 37 1 0 1.612219 4.619740 9.950306 38 1 0 1.240099 5.360947 12.004184 39 1 0 0.620874 6.197577 14.222910 40 1 0 0.603033 10.230932 12.710877 41 1 0 1.224060 9.381568 10.467396 42 1 0 4.653948 8.593775 4.974816 43 1 0 4.973828 6.930457 5.528907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089053 0.000000 3 F 5.668256 5.442045 0.000000 4 O 2.793229 4.952248 4.244836 0.000000 5 H 2.802049 4.455285 4.580132 0.967094 0.000000 6 N 6.810515 5.704003 5.640803 4.204026 4.794022 7 N 6.492669 5.421634 3.638272 4.008902 4.663931 8 N 5.282698 5.490105 3.725866 2.861270 3.645306 9 N 2.604207 7.647965 4.747903 4.206301 4.262320 10 N 9.346746 14.630015 11.592384 11.720921 11.642114 11 C 7.244104 5.527642 4.884346 4.602653 5.193153 12 C 5.537321 5.654684 4.999124 3.044359 3.761437 13 C 4.247018 5.835024 2.996126 2.351797 3.204076 14 C 3.329424 4.913524 2.858225 1.408121 1.953806 15 C 4.543400 3.621316 2.365902 2.466267 2.532278 16 C 5.051582 2.348261 3.635286 2.791896 2.492660 17 C 6.337994 1.348705 4.094220 4.179139 3.824242 18 C 7.075852 2.374142 3.628626 5.068309 4.831981 19 C 6.737760 3.629045 2.370867 4.898681 4.857852 20 C 5.561474 4.071474 1.374771 3.771104 3.890040 21 C 2.809579 5.815685 2.875181 2.395461 2.694179 22 C 1.772461 6.666345 4.185347 2.865968 2.987853 23 C 1.683253 8.410607 6.603914 4.428635 4.370980 24 C 2.562521 8.549345 6.068460 4.898660 4.879558 25 C 3.992333 9.776877 7.075183 6.358495 6.315597 26 C 4.676986 10.853283 8.428291 7.300693 7.226141 27 C 6.056237 12.030817 9.445343 8.642162 8.559721 28 C 6.763395 12.238845 9.302958 9.136417 9.069745 29 C 6.317873 11.302178 8.100896 8.410626 8.370696 30 C 5.010430 10.044326 6.897027 7.027351 7.003169 31 C 8.187414 13.548558 10.548363 10.561340 10.487248 32 H 8.291838 5.822262 5.460821 5.619994 6.149514 33 H 4.970040 6.043355 5.591394 2.744403 3.456816 34 H 4.759105 2.556605 4.535652 2.447956 1.986470 35 H 8.069691 2.589324 4.541897 6.110773 5.811661 36 H 3.758804 6.100655 2.203797 3.376445 3.655899 37 H 2.416127 9.181410 7.671943 5.200409 5.098130 38 H 4.386170 10.889046 8.811341 7.141729 7.054577 39 H 6.740314 12.886630 10.470259 9.422743 9.324945 40 H 7.154040 11.659119 8.235978 9.044597 9.016247 41 H 4.968177 9.374841 5.959556 6.602777 6.608825 42 H 4.912431 6.233262 2.331055 3.303629 4.067932 43 H 3.881862 6.729906 3.886284 2.530765 3.475260 6 7 8 9 10 6 N 0.000000 7 N 2.263009 0.000000 8 N 2.189751 1.352437 0.000000 9 N 8.007413 6.935693 6.024602 0.000000 10 N 15.554314 14.363888 13.521486 7.604362 0.000000 11 C 1.359365 1.320900 2.082212 8.013964 15.524511 12 C 1.321030 2.207851 1.346907 6.787179 14.300899 13 C 3.595892 2.433393 1.441885 4.662351 12.099070 14 C 4.352404 3.394917 2.484086 3.781455 11.377621 15 C 4.510343 3.316211 2.958696 4.655726 12.077234 16 C 4.498987 3.862993 3.573416 5.585866 12.927533 17 C 5.218325 4.489886 4.565785 6.623420 13.714639 18 C 5.918148 4.711709 5.055602 6.867742 13.696938 19 C 5.902010 4.252707 4.626685 6.161643 12.932105 20 C 5.222483 3.515278 3.598159 5.056969 12.137691 21 C 5.776237 4.608897 3.770336 2.379153 9.932593 22 C 6.737965 5.838865 4.841716 1.342845 8.902655 23 C 8.440509 7.957284 6.791502 2.305642 7.773204 24 C 8.858684 8.014864 6.987271 1.337333 6.858063 25 C 10.281268 9.325210 8.351809 2.437267 5.387119 26 C 11.265309 10.482315 9.428433 3.715925 4.831623 27 C 12.586288 11.707328 10.698080 4.858316 3.508457 28 C 13.004543 11.900381 11.007034 5.060368 2.592711 29 C 12.169396 10.900785 10.106643 4.217561 3.509892 30 C 10.800819 9.578607 8.755938 2.832753 4.831407 31 C 14.408906 13.252994 12.389833 6.458675 1.162783 32 H 2.152100 2.100050 3.124719 8.966580 16.445975 33 H 2.151440 3.234440 2.133903 6.571716 13.984573 34 H 4.314766 4.222289 3.699356 5.790603 13.151530 35 H 6.750921 5.609528 6.064890 7.795169 14.373226 36 H 6.286666 4.767275 4.184237 2.555142 9.731130 37 H 9.152674 8.851557 7.634046 3.342238 7.709903 38 H 11.103043 10.534595 9.395920 4.074838 5.630183 39 H 13.376363 12.606736 11.549644 5.820998 3.491268 40 H 12.675331 11.253358 10.564606 4.856416 3.492890 41 H 10.218478 8.842279 8.125476 2.472505 5.649663 42 H 4.206893 2.499562 2.052583 4.767775 11.974024 43 H 3.976648 3.231268 2.076943 4.541538 11.800019 11 12 13 14 15 11 C 0.000000 12 C 2.089425 0.000000 13 C 3.468913 2.518900 0.000000 14 C 4.329737 3.270163 1.550493 0.000000 15 C 4.198805 3.791126 2.563426 1.563888 0.000000 16 C 4.364849 3.995977 3.597827 2.565671 1.398688 17 C 4.873079 5.004163 4.740847 3.836030 2.398274 18 C 5.270438 5.758004 5.121111 4.365660 2.801788 19 C 5.106243 5.599916 4.452265 3.868654 2.433229 20 C 4.558225 4.674927 3.170695 2.590790 1.396218 21 C 5.681381 4.645540 2.492004 1.478999 2.432618 22 C 6.832817 5.511527 3.558751 2.568484 3.623376 23 C 8.807008 7.151074 5.609287 4.726996 5.850498 24 C 9.017870 7.588545 5.663134 4.791105 5.770117 25 C 10.382926 9.013445 6.983660 6.162041 7.047769 26 C 11.481321 9.970864 8.095762 7.293242 8.256084 27 C 12.750000 11.295384 9.333540 8.554721 9.453974 28 C 13.024833 11.744565 9.599657 8.841603 9.608222 29 C 12.074220 10.950872 8.688496 7.941026 8.598380 30 C 10.730612 9.581743 7.347504 6.567214 7.266590 31 C 14.399415 13.152674 10.972796 10.236791 10.962942 32 H 1.081832 3.133779 4.456735 5.287676 4.952377 33 H 3.149717 1.080264 2.848604 3.379833 4.186408 34 H 4.508432 3.768908 3.836260 2.794934 2.181056 35 H 6.059498 6.716310 6.196306 5.451087 3.887536 36 H 5.965278 5.257511 2.898300 2.195707 2.672098 37 H 9.628218 7.863843 6.519339 5.672615 6.813241 38 H 11.445908 9.798173 8.133931 7.337350 8.393338 39 H 13.611118 12.073383 10.209796 9.440149 10.384854 40 H 12.472299 11.498233 9.146507 8.437373 8.971156 41 H 10.036530 9.050516 6.721623 5.960253 6.532402 42 H 3.746982 3.333242 1.087804 2.178583 2.831129 43 H 4.104998 2.764476 1.092617 2.155023 3.495517 16 17 18 19 20 16 C 0.000000 17 C 1.387353 0.000000 18 C 2.434242 1.396272 0.000000 19 C 2.805427 2.397412 1.385455 0.000000 20 C 2.395569 2.722843 2.371047 1.369779 0.000000 21 C 3.550992 4.682235 4.984052 4.278197 3.001460 22 C 4.500565 5.669477 6.091026 5.495677 4.297452 23 C 6.444396 7.636553 8.236541 7.801842 6.666525 24 C 6.555179 7.638696 8.007590 7.404652 6.311876 25 C 7.862670 8.857385 9.107477 8.443271 7.429047 26 C 8.983272 10.015699 10.359849 9.764413 8.739704 27 C 10.210542 11.180192 11.434203 10.794459 9.826839 28 C 10.449786 11.317285 11.401275 10.668198 9.784232 29 C 9.510643 10.312675 10.281725 9.478158 8.638325 30 C 8.183865 9.042757 9.079170 8.294432 7.385953 31 C 11.810286 12.630031 12.653314 11.900322 11.069092 32 H 5.020942 5.271383 5.522936 5.429114 5.117557 33 H 4.326241 5.477510 6.377589 6.269607 5.259291 34 H 1.083544 2.130785 3.400263 3.887533 3.398369 35 H 3.398225 2.138656 1.090220 2.177650 3.378630 36 H 3.947826 4.858384 4.849357 3.905348 2.693126 37 H 7.302876 8.501558 9.180445 8.816383 7.695436 38 H 9.026273 10.127921 10.609636 10.102442 9.033371 39 H 11.091039 12.085688 12.400427 11.802872 10.822915 40 H 9.927529 10.631213 10.460326 9.592741 8.845927 41 H 7.519754 8.308877 8.231089 7.373483 6.506538 42 H 4.065150 5.020010 5.102645 4.185014 2.930716 43 H 4.462490 5.698420 6.162782 5.501494 4.184432 21 22 23 24 25 21 C 0.000000 22 C 1.381163 0.000000 23 C 3.789262 2.423801 0.000000 24 C 3.527303 2.224236 1.406411 0.000000 25 C 4.807189 3.606966 2.556537 1.471202 0.000000 26 C 6.023584 4.730375 3.020850 2.508056 1.401755 27 C 7.223300 5.988763 4.405995 3.777332 2.421714 28 C 7.419423 6.334581 5.219683 4.265390 2.794409 29 C 6.476986 5.553070 4.973674 3.757501 2.422249 30 C 5.110422 4.168778 3.798610 2.478789 1.402523 31 C 8.799823 7.748919 6.624201 5.695294 4.224337 32 H 6.611461 7.815468 9.847872 10.014113 11.360219 33 H 4.653942 5.271068 6.595782 7.206841 8.650790 34 H 3.879807 4.604718 6.251593 6.592517 7.963188 35 H 6.020646 7.086779 9.181291 8.920043 9.959375 36 H 1.085209 2.089146 4.458059 3.867814 4.927825 37 H 4.835911 3.486981 1.081749 2.240843 2.943879 38 H 6.205754 4.845015 2.715141 2.747834 2.168077 39 H 8.157392 6.876718 5.059037 4.653411 3.405181 40 H 6.959424 6.195705 5.919319 4.625537 3.406366 41 H 4.483059 3.782343 4.074057 2.669692 2.150308 42 H 2.694560 3.884515 6.083402 5.894695 7.090218 43 H 2.764100 3.470964 5.187538 5.364982 6.679234 26 27 28 29 30 26 C 0.000000 27 C 1.386194 0.000000 28 C 2.410792 1.401632 0.000000 29 C 2.793247 2.430381 1.402485 0.000000 30 C 2.418849 2.792004 2.409940 1.385112 0.000000 31 C 3.717297 2.450849 1.429929 2.452408 3.717032 32 H 12.490300 13.742984 13.969724 12.975396 11.645570 33 H 9.493711 10.845909 11.411064 10.727996 9.360430 34 H 8.968339 10.250415 10.629951 9.804591 8.458553 35 H 11.208577 12.237609 12.151323 11.014382 9.866003 36 H 6.254184 7.327709 7.318205 6.227411 4.927373 37 H 2.886836 4.220233 5.269160 5.309127 4.320290 38 H 1.084467 2.129306 3.385807 3.877581 3.409855 39 H 2.147597 1.084346 2.159105 3.412543 3.876338 40 H 3.877760 3.412368 2.159692 1.084526 2.147669 41 H 3.398070 3.876052 3.396106 2.145579 1.084104 42 H 8.288342 9.440280 9.555684 8.542266 7.255222 43 H 7.680981 8.932746 9.297517 8.495105 7.170815 31 32 33 34 35 31 C 0.000000 32 H 15.330701 0.000000 33 H 12.829434 4.165783 0.000000 34 H 12.016968 5.236658 3.875630 0.000000 35 H 13.360366 6.164399 7.359319 4.263521 0.000000 36 H 8.636167 6.801359 5.435026 4.513580 5.833560 37 H 6.600897 10.684475 7.202356 7.000773 10.109989 38 H 4.578233 12.484418 9.217384 8.882203 11.487016 39 H 2.673861 14.623214 11.557743 11.062474 13.205579 40 H 2.675580 13.323641 11.362151 10.321825 11.134582 41 H 4.595055 10.905633 8.941345 7.909129 9.003567 42 H 10.879547 4.589839 3.830912 4.537698 6.140721 43 H 10.672362 5.132831 2.757867 4.520688 7.245611 36 37 38 39 40 36 H 0.000000 37 H 5.536714 0.000000 38 H 6.608557 2.215012 0.000000 39 H 8.327987 4.661274 2.450741 0.000000 40 H 6.552357 6.334405 4.962058 4.307495 0.000000 41 H 4.120750 4.805523 4.304342 4.960395 2.477963 42 H 2.674108 7.056952 8.456805 10.369893 8.884640 43 H 3.311956 6.015696 7.637625 9.750436 9.032036 41 42 43 41 H 0.000000 42 H 6.523280 0.000000 43 H 6.667637 1.782125 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): 0.3149974 0.0583544 0.0551836 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 2801.5850598594 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/tmp/Gau-90346.chk" B after Tr= 0.002671 -0.001496 0.000860 Rot= 1.000000 0.000025 -0.000007 -0.000099 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2854. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3011 2921. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3068 2936. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54737997 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003038 -0.000018275 -0.000003915 2 9 0.000001509 0.000005937 0.000010744 3 9 0.000020461 0.000021451 0.000018595 4 8 -0.000026101 -0.000010823 -0.000013284 5 1 0.000020844 0.000000531 0.000011157 6 7 -0.000004917 -0.000008853 0.000023216 7 7 0.000001881 -0.000001004 -0.000001621 8 7 -0.000015404 0.000003182 0.000016744 9 7 -0.000000255 -0.000011358 -0.000018419 10 7 0.000000885 0.000005548 0.000017007 11 6 -0.000000321 0.000006111 -0.000006276 12 6 0.000006115 -0.000011359 -0.000033280 13 6 0.000012751 -0.000011024 -0.000010279 14 6 0.000044699 0.000018015 -0.000006114 15 6 -0.000019673 0.000002537 -0.000013152 16 6 -0.000007323 0.000005685 -0.000002865 17 6 -0.000003193 -0.000033625 -0.000010834 18 6 0.000001391 0.000037569 0.000008366 19 6 0.000021399 -0.000011716 0.000013868 20 6 -0.000048197 -0.000010496 -0.000034572 21 6 -0.000019777 0.000003790 0.000020113 22 6 -0.000007827 0.000031035 0.000008602 23 6 -0.000003866 0.000019408 0.000016341 24 6 0.000008464 -0.000022688 -0.000016980 25 6 -0.000002147 -0.000010767 0.000011328 26 6 -0.000000411 -0.000004706 0.000000483 27 6 0.000002239 -0.000014705 0.000006830 28 6 -0.000001988 0.000010670 0.000020371 29 6 0.000003759 0.000007305 -0.000010482 30 6 0.000001448 0.000012924 0.000009421 31 6 0.000007833 -0.000013561 -0.000032593 32 1 -0.000003519 0.000000828 0.000003494 33 1 -0.000001572 0.000005215 -0.000001071 34 1 0.000007981 0.000006413 0.000011718 35 1 0.000003516 -0.000005355 0.000002072 36 1 0.000002906 -0.000005341 -0.000009267 37 1 0.000003162 0.000003423 -0.000002848 38 1 -0.000002508 0.000007372 0.000003228 39 1 0.000002055 0.000002593 -0.000003805 40 1 0.000003504 -0.000003149 -0.000000988 41 1 0.000001320 -0.000003113 0.000001714 42 1 -0.000004416 -0.000010224 -0.000000994 43 1 -0.000009745 0.000004600 -0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048197 RMS 0.000013721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034409 RMS 0.000007096 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= -4.98D-08 DEPred=-4.37D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.72D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00284 0.00813 0.00987 0.01177 Eigenvalues --- 0.01200 0.01482 0.01554 0.01709 0.01783 Eigenvalues --- 0.01799 0.01852 0.02020 0.02048 0.02063 Eigenvalues --- 0.02066 0.02109 0.02127 0.02132 0.02151 Eigenvalues --- 0.02170 0.02171 0.02187 0.02200 0.02206 Eigenvalues --- 0.02252 0.02293 0.02305 0.02368 0.02457 Eigenvalues --- 0.02478 0.02512 0.02605 0.03733 0.04589 Eigenvalues --- 0.05511 0.06326 0.06551 0.06978 0.07429 Eigenvalues --- 0.08173 0.08462 0.09434 0.11912 0.12949 Eigenvalues --- 0.15810 0.15877 0.15968 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16070 0.16286 Eigenvalues --- 0.16815 0.17960 0.20159 0.22039 0.22244 Eigenvalues --- 0.22746 0.23021 0.23422 0.23586 0.23770 Eigenvalues --- 0.23843 0.24030 0.24712 0.24883 0.24974 Eigenvalues --- 0.25023 0.25082 0.25323 0.25844 0.26993 Eigenvalues --- 0.27485 0.28215 0.31178 0.32961 0.34309 Eigenvalues --- 0.34405 0.34577 0.34967 0.35195 0.35320 Eigenvalues --- 0.35359 0.35410 0.35442 0.35529 0.35743 Eigenvalues --- 0.35810 0.35885 0.36239 0.36705 0.38683 Eigenvalues --- 0.39839 0.41142 0.41625 0.41821 0.42360 Eigenvalues --- 0.43251 0.44471 0.45188 0.45420 0.46367 Eigenvalues --- 0.46597 0.46648 0.46998 0.47509 0.48573 Eigenvalues --- 0.49089 0.49593 0.51490 0.52076 0.53283 Eigenvalues --- 0.53812 0.54223 0.55350 0.56755 0.59724 Eigenvalues --- 0.65170 0.67329 1.27500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.79669860D-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: 1.74163 -0.42072 -0.32092 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00206918 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000266 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 3.34947 0.00002 -0.00009 0.00006 -0.00003 3.34943 R2 3.18089 0.00001 0.00004 0.00001 0.00005 3.18094 R3 2.54868 -0.00001 0.00001 -0.00002 -0.00001 2.54867 R4 2.59794 0.00003 -0.00008 0.00005 -0.00004 2.59790 R5 1.82754 -0.00002 0.00002 -0.00003 -0.00000 1.82754 R6 2.66096 0.00001 -0.00009 0.00002 -0.00006 2.66090 R7 2.56883 0.00001 -0.00003 0.00002 -0.00001 2.56882 R8 2.49638 -0.00002 0.00002 -0.00003 -0.00001 2.49637 R9 2.55574 -0.00000 -0.00001 0.00000 -0.00001 2.55573 R10 2.49614 -0.00000 0.00001 -0.00001 0.00001 2.49615 R11 2.54529 0.00001 -0.00001 0.00002 0.00001 2.54529 R12 2.72477 -0.00001 0.00002 -0.00002 -0.00001 2.72476 R13 2.53761 -0.00002 0.00001 -0.00003 -0.00002 2.53759 R14 2.52719 0.00001 0.00001 0.00001 0.00002 2.52721 R15 2.19734 0.00002 -0.00001 0.00001 0.00000 2.19734 R16 2.04437 -0.00000 0.00000 -0.00001 -0.00000 2.04436 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.93001 -0.00001 0.00000 -0.00004 -0.00004 2.92997 R19 2.05565 -0.00001 0.00000 -0.00001 -0.00001 2.05564 R20 2.06475 -0.00001 0.00001 -0.00001 -0.00000 2.06474 R21 2.95532 0.00001 0.00011 0.00003 0.00014 2.95546 R22 2.79490 0.00001 -0.00005 0.00003 -0.00002 2.79488 R23 2.64314 -0.00002 0.00003 -0.00002 0.00001 2.64315 R24 2.63847 0.00000 -0.00001 -0.00001 -0.00002 2.63845 R25 2.62172 -0.00001 -0.00001 -0.00001 -0.00001 2.62171 R26 2.04760 -0.00001 0.00001 -0.00001 -0.00001 2.04760 R27 2.63857 0.00003 -0.00001 0.00004 0.00002 2.63860 R28 2.61813 -0.00000 -0.00002 -0.00001 -0.00003 2.61809 R29 2.06022 -0.00001 0.00000 -0.00001 -0.00001 2.06021 R30 2.58851 -0.00003 0.00004 -0.00004 -0.00000 2.58851 R31 2.61002 0.00000 0.00003 0.00000 0.00003 2.61005 R32 2.05075 -0.00001 0.00000 -0.00001 -0.00001 2.05074 R33 2.65773 -0.00002 0.00002 -0.00004 -0.00002 2.65771 R34 2.04421 -0.00000 0.00000 -0.00001 -0.00000 2.04421 R35 2.78017 0.00002 0.00001 0.00002 0.00003 2.78020 R36 2.64893 0.00000 0.00001 -0.00000 0.00001 2.64894 R37 2.65039 0.00001 0.00001 0.00001 0.00001 2.65040 R38 2.61953 -0.00000 -0.00001 0.00000 -0.00001 2.61952 R39 2.04935 -0.00001 -0.00001 -0.00001 -0.00002 2.04933 R40 2.64870 0.00001 -0.00001 0.00001 0.00000 2.64871 R41 2.04912 -0.00000 0.00001 -0.00001 -0.00000 2.04912 R42 2.65031 0.00001 -0.00001 0.00001 -0.00000 2.65031 R43 2.70217 -0.00002 0.00002 -0.00003 -0.00001 2.70216 R44 2.61748 -0.00001 0.00000 -0.00001 -0.00001 2.61748 R45 2.04946 -0.00000 0.00001 -0.00001 -0.00000 2.04946 R46 2.04866 -0.00000 -0.00000 -0.00000 -0.00001 2.04865 A1 1.55401 -0.00000 0.00002 -0.00002 0.00001 1.55402 A2 1.90730 0.00001 0.00001 0.00002 0.00002 1.90732 A3 1.78764 0.00000 -0.00001 0.00001 -0.00000 1.78764 A4 1.78565 -0.00000 -0.00002 0.00000 -0.00002 1.78563 A5 1.91557 -0.00000 0.00001 -0.00000 0.00001 1.91559 A6 2.11322 -0.00001 0.00001 -0.00003 -0.00002 2.11320 A7 2.25389 0.00001 -0.00003 0.00003 0.00001 2.25389 A8 1.95780 0.00000 0.00002 -0.00000 0.00002 1.95781 A9 2.01047 -0.00000 0.00002 -0.00001 0.00001 2.01048 A10 2.15138 0.00000 -0.00001 0.00002 0.00001 2.15139 A11 2.12131 -0.00000 -0.00001 -0.00001 -0.00002 2.12128 A12 1.92543 0.00000 -0.00000 -0.00000 -0.00001 1.92543 A13 2.21611 0.00000 -0.00004 0.00002 -0.00002 2.21609 A14 2.14164 -0.00000 0.00004 -0.00002 0.00003 2.14167 A15 1.95782 0.00000 -0.00000 -0.00000 -0.00000 1.95782 A16 1.87872 -0.00000 0.00000 0.00000 0.00001 1.87872 A17 1.90746 0.00000 -0.00003 0.00004 0.00000 1.90746 A18 1.92149 -0.00000 0.00000 -0.00001 -0.00001 1.92148 A19 1.88473 -0.00001 0.00001 -0.00003 -0.00001 1.88472 A20 1.91352 0.00000 0.00001 0.00000 0.00002 1.91354 A21 1.83591 -0.00001 0.00008 -0.00007 0.00002 1.83592 A22 1.95576 0.00000 0.00001 -0.00001 -0.00000 1.95576 A23 1.95676 -0.00000 0.00006 -0.00002 0.00004 1.95680 A24 1.93366 0.00001 -0.00002 0.00005 0.00002 1.93369 A25 1.93149 0.00002 0.00005 0.00010 0.00015 1.93163 A26 1.85215 -0.00001 -0.00017 -0.00005 -0.00022 1.85194 A27 2.09260 -0.00001 -0.00004 -0.00001 -0.00005 2.09255 A28 2.13007 0.00001 0.00001 0.00000 0.00001 2.13008 A29 2.05930 0.00000 0.00003 0.00001 0.00004 2.05935 A30 2.07374 0.00000 -0.00003 0.00001 -0.00001 2.07373 A31 2.13725 -0.00002 0.00011 -0.00008 0.00002 2.13728 A32 2.07081 0.00001 -0.00008 0.00007 -0.00002 2.07079 A33 2.06364 0.00000 -0.00001 0.00002 0.00001 2.06365 A34 2.08974 0.00001 -0.00002 0.00001 -0.00001 2.08974 A35 2.12875 -0.00001 0.00002 -0.00003 -0.00000 2.12874 A36 2.07778 0.00000 -0.00002 0.00000 -0.00002 2.07775 A37 2.06187 -0.00000 0.00005 -0.00003 0.00002 2.06189 A38 2.14234 0.00000 -0.00003 0.00003 -0.00001 2.14233 A39 2.07272 -0.00000 0.00004 0.00001 0.00006 2.07278 A40 2.04649 0.00000 0.00005 0.00000 0.00005 2.04654 A41 2.08571 -0.00001 0.00001 -0.00001 0.00000 2.08571 A42 2.15038 0.00001 -0.00006 -0.00000 -0.00006 2.15032 A43 2.22992 -0.00001 0.00001 -0.00001 0.00001 2.22993 A44 2.04157 -0.00001 0.00004 -0.00004 -0.00000 2.04157 A45 2.01168 0.00001 -0.00005 0.00005 -0.00000 2.01168 A46 1.96699 -0.00001 0.00000 -0.00000 -0.00000 1.96699 A47 2.19072 -0.00001 0.00004 -0.00003 0.00001 2.19073 A48 2.12418 0.00001 -0.00003 0.00003 -0.00001 2.12417 A49 1.95057 0.00000 -0.00003 0.00001 -0.00002 1.95055 A50 2.09862 -0.00000 -0.00006 -0.00001 -0.00007 2.09855 A51 2.23398 0.00000 0.00009 -0.00000 0.00009 2.23406 A52 1.99536 0.00000 -0.00002 0.00001 -0.00000 1.99536 A53 2.10024 0.00000 -0.00006 -0.00000 -0.00006 2.10018 A54 2.18753 -0.00001 0.00007 -0.00001 0.00006 2.18760 A55 2.12226 0.00001 0.00004 0.00002 0.00006 2.12232 A56 2.08032 -0.00001 -0.00000 -0.00002 -0.00002 2.08030 A57 2.08060 -0.00000 -0.00004 -0.00000 -0.00004 2.08057 A58 2.10487 0.00000 0.00002 0.00000 0.00002 2.10489 A59 2.10943 0.00000 0.00002 0.00001 0.00003 2.10946 A60 2.06887 -0.00000 -0.00004 -0.00001 -0.00005 2.06882 A61 2.08931 -0.00000 0.00001 -0.00000 0.00001 2.08932 A62 2.09890 0.00000 -0.00000 0.00000 -0.00000 2.09890 A63 2.09497 0.00000 -0.00001 0.00000 -0.00000 2.09496 A64 2.09717 0.00000 -0.00002 -0.00000 -0.00002 2.09715 A65 2.09243 -0.00000 0.00001 -0.00001 0.00001 2.09243 A66 2.09359 0.00000 0.00000 0.00001 0.00001 2.09360 A67 2.08838 -0.00000 0.00001 -0.00000 0.00001 2.08839 A68 2.09442 0.00000 -0.00001 0.00000 -0.00001 2.09442 A69 2.10039 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10603 0.00000 0.00001 0.00001 0.00002 2.10605 A71 2.07964 -0.00000 0.00001 -0.00002 -0.00001 2.07963 A72 2.09751 0.00000 -0.00002 0.00001 -0.00001 2.09750 A73 3.14192 -0.00000 -0.00000 -0.00001 -0.00001 3.14191 A74 3.14125 0.00000 -0.00004 0.00005 0.00001 3.14126 D1 -0.00680 -0.00000 0.00006 -0.00003 0.00003 -0.00676 D2 3.08058 -0.00000 0.00017 -0.00011 0.00006 3.08064 D3 0.00154 0.00000 0.00001 0.00003 0.00005 0.00159 D4 3.13563 0.00000 0.00021 0.00003 0.00025 3.13588 D5 -2.88319 -0.00000 0.00042 -0.00040 0.00002 -2.88317 D6 -0.78086 0.00000 0.00044 -0.00039 0.00006 -0.78080 D7 1.29976 -0.00001 0.00028 -0.00047 -0.00020 1.29956 D8 0.00210 0.00000 0.00000 -0.00002 -0.00002 0.00208 D9 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D10 -0.00444 -0.00000 0.00000 0.00002 0.00002 -0.00442 D11 3.13902 0.00000 -0.00001 0.00002 0.00001 3.13903 D12 -0.00381 0.00000 0.00001 0.00000 0.00001 -0.00380 D13 -3.11423 -0.00000 0.00008 -0.00007 0.00000 -3.11422 D14 0.00104 -0.00000 -0.00001 0.00001 0.00000 0.00105 D15 -3.13307 -0.00000 0.00000 -0.00001 -0.00001 -3.13308 D16 0.00548 0.00000 -0.00000 -0.00002 -0.00002 0.00546 D17 -3.13789 -0.00000 0.00001 -0.00002 -0.00001 -3.13790 D18 3.11264 0.00000 -0.00008 0.00007 -0.00002 3.11263 D19 -0.03073 0.00000 -0.00007 0.00007 -0.00000 -0.03073 D20 1.78138 0.00000 0.00002 0.00005 0.00007 1.78145 D21 -0.33501 0.00000 0.00002 0.00006 0.00008 -0.33493 D22 -2.41208 -0.00000 0.00002 0.00004 0.00005 -2.41203 D23 -1.32238 -0.00000 0.00011 -0.00004 0.00007 -1.32232 D24 2.84442 0.00000 0.00011 -0.00003 0.00008 2.84449 D25 0.76734 -0.00000 0.00010 -0.00006 0.00005 0.76739 D26 0.01035 0.00000 -0.00012 0.00002 -0.00011 0.01024 D27 -3.07938 0.00000 -0.00023 0.00010 -0.00013 -3.07951 D28 -0.00931 -0.00000 0.00014 0.00001 0.00015 -0.00916 D29 -3.14106 0.00000 0.00003 0.00001 0.00004 -3.14102 D30 1.14095 0.00000 -0.00004 0.00003 -0.00001 1.14094 D31 -0.97589 0.00000 -0.00009 0.00006 -0.00003 -0.97592 D32 -3.02540 0.00000 0.00010 0.00003 0.00013 -3.02527 D33 -3.05062 0.00000 -0.00004 0.00003 -0.00001 -3.05063 D34 1.11573 0.00000 -0.00008 0.00005 -0.00003 1.11570 D35 -0.93378 0.00000 0.00011 0.00002 0.00013 -0.93365 D36 -0.96200 -0.00000 -0.00001 0.00001 -0.00000 -0.96200 D37 -3.07883 -0.00000 -0.00006 0.00004 -0.00002 -3.07886 D38 1.15484 -0.00000 0.00013 0.00000 0.00014 1.15498 D39 -0.04267 -0.00000 0.00005 0.00003 0.00008 -0.04259 D40 -3.13032 -0.00000 -0.00001 0.00008 0.00007 -3.13024 D41 2.00189 -0.00001 0.00014 -0.00003 0.00011 2.00200 D42 -1.08576 -0.00001 0.00008 0.00003 0.00011 -1.08565 D43 -2.18379 0.00001 0.00008 0.00009 0.00017 -2.18362 D44 1.01174 0.00001 0.00002 0.00014 0.00017 1.01191 D45 0.11188 0.00000 -0.00062 0.00016 -0.00047 0.11141 D46 -3.02625 0.00000 -0.00037 0.00016 -0.00021 -3.02646 D47 -1.93189 0.00001 -0.00079 0.00018 -0.00061 -1.93250 D48 1.21316 0.00001 -0.00054 0.00018 -0.00035 1.21281 D49 2.25238 -0.00000 -0.00069 0.00010 -0.00059 2.25178 D50 -0.88576 -0.00000 -0.00043 0.00010 -0.00033 -0.88609 D51 -3.11157 0.00000 -0.00005 0.00010 0.00005 -3.11152 D52 -0.02737 0.00000 -0.00014 0.00008 -0.00005 -0.02742 D53 -0.02176 0.00000 0.00001 0.00005 0.00006 -0.02171 D54 3.06244 0.00000 -0.00008 0.00003 -0.00005 3.06239 D55 0.05307 -0.00000 0.00008 -0.00003 0.00005 0.05312 D56 -3.12612 -0.00000 0.00011 -0.00021 -0.00010 -3.12621 D57 -3.03556 -0.00000 0.00003 0.00002 0.00005 -3.03552 D58 0.06844 -0.00000 0.00006 -0.00015 -0.00010 0.06834 D59 3.13896 0.00000 0.00000 0.00001 0.00001 3.13897 D60 -0.05221 0.00000 -0.00006 0.00005 -0.00002 -0.05222 D61 0.05254 0.00000 0.00008 0.00003 0.00012 0.05266 D62 -3.13862 0.00000 0.00002 0.00007 0.00009 -3.13854 D63 -3.10953 -0.00000 -0.00001 -0.00001 -0.00002 -3.10955 D64 0.08326 -0.00000 0.00007 -0.00005 0.00002 0.08328 D65 0.08236 -0.00000 0.00005 -0.00004 0.00001 0.08237 D66 -3.00804 -0.00000 0.00014 -0.00009 0.00005 -3.00799 D67 -0.03616 -0.00000 0.00002 -0.00006 -0.00004 -0.03621 D68 3.05175 -0.00000 -0.00007 -0.00001 -0.00009 3.05167 D69 3.06422 0.00000 -0.00004 -0.00002 -0.00006 3.06416 D70 -0.03898 0.00000 -0.00007 0.00016 0.00009 -0.03889 D71 0.07636 0.00000 0.00038 0.00012 0.00050 0.07686 D72 -3.12403 0.00000 0.00050 0.00002 0.00053 -3.12350 D73 -3.06864 0.00000 0.00013 0.00011 0.00024 -3.06840 D74 0.01415 0.00000 0.00025 0.00002 0.00027 0.01442 D75 0.00403 -0.00000 -0.00009 -0.00003 -0.00012 0.00391 D76 3.13521 -0.00000 0.00003 -0.00004 -0.00001 3.13520 D77 -3.12933 -0.00000 -0.00031 -0.00003 -0.00034 -3.12968 D78 0.00185 -0.00000 -0.00019 -0.00004 -0.00023 0.00162 D79 -3.07341 -0.00000 -0.00297 -0.00008 -0.00305 -3.07645 D80 0.06818 -0.00000 -0.00286 -0.00009 -0.00295 0.06523 D81 0.07918 -0.00000 -0.00309 -0.00007 -0.00316 0.07601 D82 -3.06242 -0.00000 -0.00298 -0.00008 -0.00307 -3.06549 D83 -3.13884 -0.00000 0.00003 -0.00002 0.00001 -3.13883 D84 0.00848 -0.00000 -0.00018 -0.00003 -0.00021 0.00827 D85 0.00276 -0.00000 -0.00008 -0.00001 -0.00009 0.00267 D86 -3.13310 -0.00000 -0.00029 -0.00002 -0.00031 -3.13341 D87 3.13909 0.00000 -0.00003 0.00002 -0.00001 3.13907 D88 -0.00114 0.00000 -0.00005 0.00001 -0.00004 -0.00118 D89 -0.00251 0.00000 0.00007 0.00001 0.00008 -0.00243 D90 3.14045 0.00000 0.00005 0.00000 0.00006 3.14051 D91 -0.00095 0.00000 0.00004 -0.00000 0.00004 -0.00091 D92 -3.14075 -0.00000 -0.00003 -0.00000 -0.00004 -3.14078 D93 3.13504 0.00000 0.00025 0.00001 0.00026 3.13530 D94 -0.00476 0.00000 0.00017 0.00001 0.00018 -0.00458 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00112 D96 3.14102 -0.00000 -0.00003 0.00001 -0.00002 3.14100 D97 3.13867 0.00000 0.00008 0.00001 0.00009 3.13876 D98 -0.00236 0.00000 0.00004 0.00001 0.00005 -0.00231 D99 0.00138 -0.00000 -0.00001 -0.00001 -0.00002 0.00135 D100 -3.14100 0.00000 0.00001 -0.00000 0.00001 -3.14100 D101 -3.14078 0.00000 0.00003 -0.00001 0.00002 -3.14076 D102 0.00002 0.00000 0.00005 -0.00000 0.00005 0.00007 D103 0.00047 -0.00000 -0.00003 -0.00000 -0.00003 0.00044 D104 3.14067 0.00000 -0.00001 0.00001 -0.00000 3.14067 D105 -3.14034 -0.00000 -0.00005 -0.00001 -0.00006 -3.14039 D106 -0.00013 -0.00000 -0.00003 0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.012863 0.000006 NO RMS Displacement 0.002069 0.000004 NO Predicted change in Energy=-3.770470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186093 5.354395 7.721211 2 9 0 -0.342535 7.432111 1.433586 3 9 0 2.936134 10.161405 4.812520 4 8 0 2.703730 5.928827 5.037058 5 1 0 1.757288 5.738638 4.979251 6 7 0 5.192411 6.070430 1.651812 7 7 0 4.920038 8.137771 2.531107 8 7 0 4.746290 7.189970 3.480086 9 7 0 1.870689 7.727074 8.747213 10 7 0 -0.082451 9.144639 15.958406 11 6 0 5.185309 7.415776 1.457262 12 6 0 4.908133 5.967721 2.937790 13 6 0 4.398554 7.546492 4.833227 14 6 0 2.893430 7.321017 5.129419 15 6 0 2.003466 8.103982 4.109168 16 6 0 1.189112 7.403502 3.213347 17 6 0 0.436253 8.119404 2.293880 18 6 0 0.421270 9.515516 2.277735 19 6 0 1.255239 10.207193 3.141164 20 6 0 2.036613 9.496504 4.013327 21 6 0 2.540528 7.843526 6.467272 22 6 0 2.189835 7.122092 7.591643 23 6 0 1.762078 5.502517 9.343465 24 6 0 1.637023 6.849317 9.728757 25 6 0 1.271032 7.319126 11.074051 26 6 0 1.095683 6.427166 12.141097 27 6 0 0.747560 6.892257 13.399675 28 6 0 0.570287 8.266984 13.607709 29 6 0 0.745603 9.168385 12.547661 30 6 0 1.093188 8.692831 11.294042 31 6 0 0.210459 8.750853 14.904270 32 1 0 5.387446 7.878045 0.500285 33 1 0 4.811698 5.057278 3.511166 34 1 0 1.163246 6.320933 3.175444 35 1 0 -0.286479 10.014462 1.615381 36 1 0 2.551476 8.921326 6.593367 37 1 0 1.613765 4.619567 9.950571 38 1 0 1.233794 5.360451 12.002925 39 1 0 0.614067 6.197377 14.221335 40 1 0 0.608329 10.231622 12.711608 41 1 0 1.230014 9.381978 10.468433 42 1 0 4.654271 8.594371 4.974167 43 1 0 4.975031 6.931165 5.528106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088378 0.000000 3 F 5.668368 5.442050 0.000000 4 O 2.793314 4.952232 4.244897 0.000000 5 H 2.801761 4.455204 4.580212 0.967092 0.000000 6 N 6.810893 5.704159 5.640651 4.203983 4.793955 7 N 6.492982 5.421917 3.638106 4.008896 4.663929 8 N 5.283095 5.490258 3.725785 2.861240 3.645271 9 N 2.604182 7.646863 4.747942 4.206293 4.261957 10 N 9.346851 14.627740 11.592085 11.720926 11.641620 11 C 7.244422 5.527918 4.884160 4.602628 5.193123 12 C 5.537761 5.654784 4.999038 3.044312 3.761366 13 C 4.247437 5.835115 2.996143 2.351769 3.204052 14 C 3.329462 4.913552 2.858331 1.408088 1.953789 15 C 4.543175 3.621308 2.365917 2.466303 2.532291 16 C 5.051104 2.348257 3.635309 2.791891 2.492591 17 C 6.337439 1.348699 4.094230 4.179127 3.824185 18 C 7.075378 2.374144 3.628616 5.068316 4.831970 19 C 6.737431 3.629020 2.370851 4.898669 4.857839 20 C 5.561278 4.071501 1.374752 3.771126 3.890062 21 C 2.809583 5.815437 2.875287 2.395458 2.694109 22 C 1.772443 6.665634 4.185440 2.865986 2.987580 23 C 1.683281 8.409454 6.604022 4.428723 4.370599 24 C 2.562520 8.547992 6.068526 4.898695 4.879127 25 C 3.992373 9.775220 7.075160 6.358525 6.315139 26 C 4.677095 10.850308 8.428514 7.300790 7.225222 27 C 6.056347 12.027761 9.445444 8.642231 8.558850 28 C 6.763494 12.236810 9.302763 9.136444 9.069277 29 C 6.317923 11.301388 8.100428 8.410598 8.370633 30 C 5.010461 10.043870 6.896614 7.027334 7.003205 31 C 8.187514 13.546373 10.548099 10.561350 10.486759 32 H 8.292119 5.822593 5.460589 5.619972 6.149491 33 H 4.970570 6.043367 5.591366 2.744353 3.456725 34 H 4.758615 2.556592 4.535678 2.447947 1.986372 35 H 8.069139 2.589349 4.541864 6.110781 5.811650 36 H 3.758794 6.100525 2.203900 3.376438 3.655900 37 H 2.416108 9.180227 7.672041 5.200462 5.097739 38 H 4.386340 10.885197 8.811870 7.141923 7.053302 39 H 6.740437 12.882787 10.470498 9.422832 9.323815 40 H 7.154072 11.659125 8.235241 9.044527 9.016449 41 H 4.968172 9.375678 5.958834 6.602721 6.609316 42 H 4.912799 6.233348 2.331035 3.303587 4.067892 43 H 3.882536 6.729974 3.886337 2.530735 3.475231 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189745 1.352433 0.000000 9 N 8.007685 6.935934 6.024964 0.000000 10 N 15.554857 14.364228 13.522054 7.604311 0.000000 11 C 1.359359 1.320904 2.082196 8.014175 15.524865 12 C 1.321023 2.207860 1.346912 6.787547 14.301580 13 C 3.595883 2.433375 1.441881 4.662831 12.099714 14 C 4.352359 3.394915 2.484062 3.781444 11.377541 15 C 4.510355 3.316295 2.958758 4.655228 12.076359 16 C 4.499098 3.863213 3.573551 5.585062 12.926134 17 C 5.218389 4.490093 4.565890 6.622464 13.712746 18 C 5.918124 4.711825 5.055652 6.866840 13.694964 19 C 5.901890 4.252697 4.626656 6.160971 12.930588 20 C 5.222433 3.515291 3.598166 5.056490 12.136686 21 C 5.776246 4.608910 3.770385 2.379154 9.932499 22 C 6.738178 5.839061 4.842000 1.342833 8.902624 23 C 8.441044 7.957731 6.792071 2.305637 7.773338 24 C 8.859148 8.015265 6.987810 1.337343 6.858106 25 C 10.281783 9.325627 8.352390 2.437250 5.387145 26 C 11.266567 10.483500 9.429842 3.716025 4.831616 27 C 12.587469 11.708400 10.699379 4.858368 3.508454 28 C 13.005089 11.900762 11.007620 5.060332 2.592706 29 C 12.169263 10.900433 10.106461 4.217417 3.509902 30 C 10.800612 9.578200 8.755665 2.832584 4.831412 31 C 14.409447 13.253346 12.390404 6.458625 1.162784 32 H 2.152098 2.100039 3.124698 8.966727 16.446201 33 H 2.151422 3.234453 2.133921 6.572179 13.985457 34 H 4.314902 4.222506 3.699492 5.789846 13.150255 35 H 6.750923 5.609665 6.064952 7.794136 14.370824 36 H 6.286582 4.767180 4.184175 2.555144 9.730950 37 H 9.153203 8.851986 7.634584 3.342257 7.710221 38 H 11.104965 10.536471 9.398061 4.075070 5.630135 39 H 13.377977 12.608250 11.551405 5.821090 3.491262 40 H 12.674716 11.252451 10.563871 4.856206 3.492908 41 H 10.217619 8.841124 8.124413 2.472199 5.649663 42 H 4.206889 2.499532 2.052580 4.768271 11.974675 43 H 3.976654 3.231242 2.076942 4.542363 11.801218 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468892 2.518903 0.000000 14 C 4.329714 3.270119 1.550473 0.000000 15 C 4.198852 3.791151 2.563494 1.563963 0.000000 16 C 4.365040 3.996063 3.597913 2.565703 1.398692 17 C 4.873248 5.004205 4.740921 3.836068 2.398262 18 C 5.270498 5.757991 5.121170 4.365719 2.801771 19 C 5.106171 5.599832 4.452284 3.868700 2.433182 20 C 4.558200 4.674903 3.170733 2.590857 1.396210 21 C 5.681376 4.645584 2.492106 1.478989 2.432473 22 C 6.832989 5.511811 3.559130 2.568494 3.623047 23 C 8.807455 7.151696 5.609909 4.727059 5.850107 24 C 9.018250 7.589112 5.663773 4.791135 5.769597 25 C 10.383330 9.014075 6.984338 6.162048 7.047131 26 C 11.482452 9.972298 8.097333 7.293456 8.255160 27 C 12.751035 11.296733 9.334977 8.554866 9.452994 28 C 13.025219 11.745241 9.600326 8.841564 9.607437 29 C 12.073921 10.950824 8.688330 7.940797 8.597868 30 C 10.730264 9.581596 7.347222 6.566988 7.266207 31 C 14.399777 13.153350 10.973447 10.236723 10.962096 32 H 1.081830 3.133768 4.456705 5.287653 4.952414 33 H 3.149701 1.080262 2.848635 3.379794 4.186428 34 H 4.508638 3.769008 3.836334 2.794946 2.181072 35 H 6.059590 6.716314 6.196365 5.451140 3.887513 36 H 5.965176 5.257457 2.898268 2.195693 2.672005 37 H 9.628656 7.864445 6.519904 5.672644 6.812856 38 H 11.447700 9.800317 8.136280 7.337799 8.392303 39 H 13.612579 12.075187 10.211710 9.440393 10.383713 40 H 12.471489 11.497682 9.145743 8.436996 8.970799 41 H 10.035512 9.049657 6.720431 5.959831 6.532361 42 H 3.746959 3.333251 1.087798 2.178553 2.831161 43 H 4.104977 2.764496 1.092616 2.154994 3.495580 16 17 18 19 20 16 C 0.000000 17 C 1.387347 0.000000 18 C 2.434246 1.396285 0.000000 19 C 2.805400 2.397392 1.385436 0.000000 20 C 2.395596 2.722875 2.371071 1.369778 0.000000 21 C 3.550771 4.682016 4.983877 4.278070 3.001352 22 C 4.500012 5.668859 6.090478 5.495278 4.297167 23 C 6.443630 7.635610 8.235683 7.801243 6.666158 24 C 6.554259 7.637562 8.006523 7.403882 6.311371 25 C 7.861583 8.855998 9.106119 8.442267 7.428385 26 C 8.981463 10.013301 10.357541 9.762830 8.738811 27 C 10.208702 11.177722 11.431776 10.792756 9.825847 28 C 10.448507 11.315585 11.399533 10.666870 9.783352 29 C 9.510044 10.311939 10.280909 9.477396 8.637663 30 C 8.183471 9.042306 9.078661 8.293912 7.385442 31 C 11.808929 12.628208 12.651425 11.898872 11.068129 32 H 5.021146 5.271579 5.523001 5.429025 5.117515 33 H 4.326268 5.477492 6.377546 6.269524 5.259276 34 H 1.083541 2.130768 3.400260 3.887500 3.398392 35 H 3.398231 2.138679 1.090215 2.177626 3.378636 36 H 3.947703 4.858274 4.849281 3.905303 2.693050 37 H 7.302110 8.500607 9.179585 8.815789 7.695075 38 H 9.024008 10.124892 10.606794 10.100603 9.032448 39 H 11.088788 12.082632 12.397452 11.800844 10.821798 40 H 9.927363 10.631092 10.460091 9.592314 8.845365 41 H 7.520127 8.309480 8.231612 7.373634 6.506313 42 H 4.065217 5.020080 5.102701 4.185035 2.930733 43 H 4.462555 5.698476 6.162834 5.501518 4.184473 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 3.789299 2.423815 0.000000 24 C 3.527330 2.224245 1.406399 0.000000 25 C 4.807185 3.606964 2.556584 1.471219 0.000000 26 C 6.023781 4.730499 3.020894 2.508115 1.401758 27 C 7.223424 5.988841 4.406071 3.777383 2.421728 28 C 7.419366 6.334569 5.219810 4.265439 2.794441 29 C 6.476738 5.552949 4.973800 3.757516 2.422264 30 C 5.110168 4.168647 3.798719 2.478794 1.402530 31 C 8.799738 7.748891 6.624331 5.695337 4.224362 32 H 6.611435 7.815595 9.848261 10.014422 11.360536 33 H 4.654026 5.271424 6.596524 7.207524 8.651561 34 H 3.879604 4.604189 6.250831 6.591629 7.962161 35 H 6.020447 7.086158 9.180279 8.918794 9.957767 36 H 1.085206 2.089158 4.458076 3.867831 4.927790 37 H 4.835925 3.486981 1.081747 2.240877 2.944026 38 H 6.206179 4.845287 2.715142 2.747936 2.168087 39 H 8.157607 6.876843 5.059089 4.653464 3.405190 40 H 6.959032 6.195513 5.919456 4.625538 3.406376 41 H 4.482585 3.782097 4.074170 2.669672 2.150305 42 H 2.694632 3.884872 6.084004 5.895348 7.090920 43 H 2.764279 3.471592 5.188551 5.366048 6.680392 26 27 28 29 30 26 C 0.000000 27 C 1.386188 0.000000 28 C 2.410793 1.401634 0.000000 29 C 2.793229 2.430368 1.402483 0.000000 30 C 2.418832 2.791991 2.409943 1.385109 0.000000 31 C 3.717293 2.450850 1.429922 2.452410 3.717031 32 H 12.491308 13.743892 13.969998 12.975013 11.645159 33 H 9.495318 10.847441 11.411922 10.728121 9.360434 34 H 8.966537 10.248615 10.628775 9.804125 8.458277 35 H 11.205792 12.234663 12.149225 11.013437 9.865429 36 H 6.254396 7.327828 7.318078 6.227025 4.926983 37 H 2.886906 4.220396 5.269454 5.309456 4.320578 38 H 1.084457 2.129264 3.385780 3.877555 3.409845 39 H 2.147592 1.084345 2.159104 3.412532 3.876325 40 H 3.877742 3.412357 2.159687 1.084526 2.147663 41 H 3.398053 3.876035 3.396101 2.145569 1.084101 42 H 8.290067 9.441862 9.556367 8.541955 7.254780 43 H 7.683424 8.935022 9.298718 8.495138 7.170648 31 32 33 34 35 31 C 0.000000 32 H 15.330942 0.000000 33 H 12.830305 4.165767 0.000000 34 H 12.015726 5.236882 3.875660 0.000000 35 H 13.358078 6.164506 7.359286 4.263526 0.000000 36 H 8.636002 6.801235 5.435019 4.513472 5.833463 37 H 6.601206 10.684861 7.203077 6.999998 10.108968 38 H 4.578193 12.486065 9.219722 8.879861 11.483559 39 H 2.673862 14.624534 11.559743 11.060225 13.201940 40 H 2.675583 13.322751 11.361790 10.321814 11.134366 41 H 4.595048 10.904587 8.940640 7.909623 9.004239 42 H 10.880207 4.589802 3.830950 4.537751 6.140775 43 H 10.673559 5.132801 2.757930 4.520742 7.245662 36 37 38 39 40 36 H 0.000000 37 H 5.536719 0.000000 38 H 6.609042 2.214823 0.000000 39 H 8.328227 4.661363 2.450684 0.000000 40 H 6.551761 6.334776 4.962031 4.307487 0.000000 41 H 4.120024 4.805830 4.304342 4.960378 2.477947 42 H 2.674034 7.057503 8.459393 10.372028 8.883593 43 H 3.311969 6.016627 7.641157 9.753394 9.031268 41 42 43 41 H 0.000000 42 H 6.521719 0.000000 43 H 6.666218 1.782130 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 0.0583570 0.0551883 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 2801.5972320896 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.002958 -0.001629 0.000932 Rot= 1.000000 0.000028 -0.000008 -0.000108 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2149 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2511 1726. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738002 A.U. after 8 cycles NFock= 8 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 -0.000000286 -0.000020506 0.000004932 2 9 0.000002304 0.000004713 0.000009274 3 9 0.000023449 0.000019519 0.000024363 4 8 -0.000027780 -0.000023828 -0.000014404 5 1 0.000019289 0.000000248 0.000009139 6 7 -0.000000863 -0.000008247 0.000017884 7 7 0.000002475 -0.000009647 -0.000007190 8 7 -0.000014124 -0.000000567 0.000022255 9 7 0.000002422 -0.000012486 -0.000022242 10 7 0.000000708 0.000005494 0.000015777 11 6 -0.000001001 0.000016328 -0.000012471 12 6 0.000002503 -0.000008123 -0.000027964 13 6 0.000006687 -0.000012281 -0.000004263 14 6 0.000033276 0.000041449 -0.000011535 15 6 -0.000006223 -0.000016529 0.000001733 16 6 -0.000006387 0.000011598 -0.000006120 17 6 -0.000006067 -0.000028562 -0.000014856 18 6 0.000001180 0.000028455 0.000010271 19 6 0.000022274 -0.000002383 0.000020025 20 6 -0.000047707 -0.000010050 -0.000049874 21 6 -0.000018251 -0.000003577 0.000019157 22 6 -0.000003554 0.000036807 0.000009712 23 6 -0.000001069 0.000017135 0.000002734 24 6 0.000004794 -0.000018769 -0.000004696 25 6 -0.000002262 -0.000008005 0.000011073 26 6 0.000002045 -0.000006014 -0.000005124 27 6 0.000000737 -0.000009403 0.000010324 28 6 -0.000001062 0.000006746 0.000015779 29 6 0.000003113 0.000009763 -0.000008184 30 6 0.000001624 0.000008487 0.000006568 31 6 0.000007507 -0.000012659 -0.000028421 32 1 -0.000002783 -0.000000114 0.000001476 33 1 -0.000002381 0.000006352 0.000001835 34 1 0.000006461 0.000004335 0.000014979 35 1 0.000000567 -0.000005996 0.000000353 36 1 0.000000577 -0.000003105 -0.000009385 37 1 0.000002883 0.000001988 -0.000002054 38 1 -0.000002305 0.000006274 0.000003411 39 1 0.000002083 0.000002036 -0.000003822 40 1 0.000003218 -0.000003190 -0.000001138 41 1 0.000001043 -0.000002103 0.000001618 42 1 -0.000000752 -0.000007084 -0.000000735 43 1 -0.000008360 0.000005500 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049874 RMS 0.000013833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038841 RMS 0.000006669 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.12D-08 DEPred=-3.77D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.35D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00281 0.00707 0.00945 0.01176 Eigenvalues --- 0.01236 0.01491 0.01560 0.01709 0.01783 Eigenvalues --- 0.01799 0.01848 0.02013 0.02041 0.02063 Eigenvalues --- 0.02065 0.02102 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02172 0.02186 0.02200 0.02206 Eigenvalues --- 0.02264 0.02294 0.02316 0.02374 0.02445 Eigenvalues --- 0.02484 0.02510 0.02601 0.03717 0.04579 Eigenvalues --- 0.05516 0.06327 0.06558 0.07013 0.07416 Eigenvalues --- 0.08072 0.08461 0.09404 0.12161 0.13104 Eigenvalues --- 0.15799 0.15864 0.15969 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16008 0.16070 0.16316 Eigenvalues --- 0.16961 0.17809 0.20033 0.22041 0.22301 Eigenvalues --- 0.22974 0.23144 0.23533 0.23653 0.23786 Eigenvalues --- 0.23851 0.24026 0.24770 0.24878 0.24968 Eigenvalues --- 0.25009 0.25088 0.25333 0.25844 0.27156 Eigenvalues --- 0.27289 0.28104 0.31241 0.33430 0.34388 Eigenvalues --- 0.34558 0.34802 0.34991 0.35204 0.35321 Eigenvalues --- 0.35360 0.35442 0.35463 0.35531 0.35752 Eigenvalues --- 0.35826 0.36035 0.36266 0.36736 0.38613 Eigenvalues --- 0.39741 0.41185 0.41656 0.42014 0.42365 Eigenvalues --- 0.43398 0.44589 0.45283 0.45427 0.46371 Eigenvalues --- 0.46590 0.46637 0.46919 0.47703 0.48525 Eigenvalues --- 0.48956 0.49993 0.51525 0.52072 0.53053 Eigenvalues --- 0.53870 0.54192 0.55401 0.56655 0.59306 Eigenvalues --- 0.62654 0.69568 1.27435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.36527096D-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: 2.37863 -1.37863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00276769 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000480 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 3.34943 0.00002 -0.00005 0.00005 -0.00000 3.34943 R2 3.18094 -0.00000 0.00007 -0.00003 0.00005 3.18099 R3 2.54867 -0.00001 -0.00001 -0.00001 -0.00002 2.54865 R4 2.59790 0.00004 -0.00005 0.00006 0.00001 2.59792 R5 1.82754 -0.00002 -0.00001 -0.00001 -0.00001 1.82753 R6 2.66090 0.00002 -0.00009 0.00006 -0.00002 2.66088 R7 2.56882 0.00001 -0.00002 0.00001 -0.00000 2.56881 R8 2.49637 -0.00001 -0.00002 -0.00001 -0.00002 2.49635 R9 2.55573 0.00001 -0.00001 0.00001 -0.00000 2.55572 R10 2.49615 -0.00000 0.00001 -0.00001 0.00000 2.49615 R11 2.54529 0.00001 0.00001 0.00000 0.00002 2.54531 R12 2.72476 -0.00000 -0.00001 -0.00000 -0.00001 2.72475 R13 2.53759 -0.00002 -0.00003 -0.00002 -0.00005 2.53754 R14 2.52721 0.00001 0.00002 0.00000 0.00003 2.52724 R15 2.19734 0.00002 0.00000 0.00000 0.00000 2.19735 R16 2.04436 -0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92997 -0.00001 -0.00005 -0.00001 -0.00006 2.92991 R19 2.05564 -0.00001 -0.00002 0.00000 -0.00001 2.05563 R20 2.06474 -0.00001 -0.00000 -0.00000 -0.00001 2.06474 R21 2.95546 -0.00000 0.00020 -0.00008 0.00012 2.95558 R22 2.79488 0.00001 -0.00003 0.00002 -0.00000 2.79488 R23 2.64315 -0.00002 0.00001 -0.00001 0.00000 2.64315 R24 2.63845 0.00000 -0.00002 0.00001 -0.00001 2.63845 R25 2.62171 -0.00000 -0.00002 0.00000 -0.00001 2.62169 R26 2.04760 -0.00000 -0.00001 0.00000 -0.00001 2.04759 R27 2.63860 0.00002 0.00003 0.00001 0.00004 2.63864 R28 2.61809 0.00000 -0.00005 0.00002 -0.00003 2.61807 R29 2.06021 -0.00000 -0.00001 0.00001 -0.00001 2.06020 R30 2.58851 -0.00003 -0.00000 -0.00002 -0.00002 2.58849 R31 2.61005 -0.00000 0.00005 -0.00001 0.00003 2.61009 R32 2.05074 -0.00000 -0.00001 0.00000 -0.00001 2.05074 R33 2.65771 -0.00002 -0.00003 0.00000 -0.00003 2.65768 R34 2.04421 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78020 0.00001 0.00005 0.00000 0.00005 2.78025 R36 2.64894 0.00000 0.00001 -0.00001 0.00000 2.64894 R37 2.65040 0.00001 0.00002 0.00001 0.00002 2.65042 R38 2.61952 0.00000 -0.00001 0.00001 -0.00001 2.61951 R39 2.04933 -0.00001 -0.00003 -0.00000 -0.00003 2.04930 R40 2.64871 0.00001 0.00001 0.00000 0.00001 2.64871 R41 2.04912 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65031 0.00001 -0.00000 0.00001 0.00000 2.65031 R43 2.70216 -0.00002 -0.00002 -0.00001 -0.00002 2.70214 R44 2.61748 -0.00001 -0.00001 -0.00000 -0.00001 2.61746 R45 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R46 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04865 A1 1.55402 -0.00000 0.00001 -0.00001 0.00000 1.55402 A2 1.90732 0.00001 0.00003 0.00002 0.00005 1.90736 A3 1.78764 0.00000 -0.00000 -0.00000 -0.00001 1.78763 A4 1.78563 0.00001 -0.00003 0.00002 -0.00001 1.78562 A5 1.91559 -0.00001 0.00002 -0.00002 -0.00001 1.91558 A6 2.11320 -0.00000 -0.00002 -0.00000 -0.00002 2.11318 A7 2.25389 0.00001 0.00001 0.00002 0.00003 2.25392 A8 1.95781 0.00001 0.00002 0.00001 0.00003 1.95785 A9 2.01048 -0.00001 0.00002 -0.00001 0.00001 2.01049 A10 2.15139 0.00001 0.00001 -0.00000 0.00001 2.15140 A11 2.12128 0.00000 -0.00003 0.00001 -0.00002 2.12126 A12 1.92543 0.00000 -0.00001 0.00002 0.00001 1.92544 A13 2.21609 0.00000 -0.00003 0.00002 -0.00001 2.21608 A14 2.14167 -0.00001 0.00004 -0.00004 -0.00000 2.14167 A15 1.95782 0.00000 -0.00001 -0.00000 -0.00001 1.95781 A16 1.87872 -0.00000 0.00001 -0.00001 0.00001 1.87873 A17 1.90746 0.00001 0.00001 0.00002 0.00002 1.90749 A18 1.92148 0.00000 -0.00001 0.00002 0.00001 1.92149 A19 1.88472 -0.00000 -0.00002 -0.00001 -0.00003 1.88468 A20 1.91354 -0.00000 0.00002 -0.00001 0.00001 1.91355 A21 1.83592 -0.00001 0.00002 -0.00002 0.00000 1.83593 A22 1.95576 0.00000 -0.00000 -0.00001 -0.00001 1.95575 A23 1.95680 -0.00000 0.00006 -0.00000 0.00005 1.95685 A24 1.93369 0.00001 0.00003 0.00003 0.00006 1.93375 A25 1.93163 0.00001 0.00020 0.00001 0.00021 1.93184 A26 1.85194 -0.00001 -0.00030 -0.00001 -0.00030 1.85163 A27 2.09255 -0.00001 -0.00007 0.00004 -0.00003 2.09252 A28 2.13008 0.00000 0.00001 -0.00001 -0.00000 2.13008 A29 2.05935 0.00000 0.00006 -0.00003 0.00003 2.05938 A30 2.07373 0.00000 -0.00002 0.00000 -0.00002 2.07371 A31 2.13728 -0.00002 0.00003 -0.00005 -0.00001 2.13726 A32 2.07079 0.00002 -0.00002 0.00005 0.00002 2.07082 A33 2.06365 0.00000 0.00001 0.00000 0.00002 2.06366 A34 2.08974 0.00001 -0.00001 0.00000 -0.00001 2.08973 A35 2.12874 -0.00001 -0.00000 -0.00001 -0.00001 2.12873 A36 2.07775 0.00000 -0.00003 0.00003 0.00000 2.07776 A37 2.06189 -0.00001 0.00003 -0.00004 -0.00001 2.06188 A38 2.14233 0.00000 -0.00001 0.00001 0.00001 2.14234 A39 2.07278 -0.00001 0.00008 -0.00006 0.00002 2.07280 A40 2.04654 -0.00000 0.00007 -0.00004 0.00003 2.04657 A41 2.08571 -0.00001 0.00000 -0.00001 -0.00000 2.08570 A42 2.15032 0.00001 -0.00008 0.00006 -0.00002 2.15030 A43 2.22993 -0.00000 0.00001 0.00002 0.00003 2.22996 A44 2.04157 -0.00001 -0.00001 -0.00004 -0.00004 2.04153 A45 2.01168 0.00001 -0.00000 0.00002 0.00002 2.01170 A46 1.96699 -0.00001 -0.00000 -0.00001 -0.00001 1.96698 A47 2.19073 -0.00001 0.00001 -0.00001 0.00000 2.19073 A48 2.12417 0.00001 -0.00001 0.00002 0.00001 2.12418 A49 1.95055 0.00000 -0.00002 0.00002 -0.00001 1.95054 A50 2.09855 -0.00000 -0.00009 -0.00001 -0.00010 2.09845 A51 2.23406 -0.00000 0.00012 -0.00001 0.00011 2.23417 A52 1.99536 -0.00000 -0.00000 -0.00001 -0.00002 1.99534 A53 2.10018 0.00000 -0.00008 0.00001 -0.00007 2.10011 A54 2.18760 -0.00000 0.00009 0.00000 0.00009 2.18769 A55 2.12232 0.00001 0.00008 -0.00000 0.00008 2.12240 A56 2.08030 -0.00001 -0.00003 -0.00001 -0.00004 2.08026 A57 2.08057 0.00000 -0.00005 0.00001 -0.00004 2.08052 A58 2.10489 -0.00000 0.00003 -0.00001 0.00002 2.10492 A59 2.10946 0.00000 0.00003 0.00001 0.00005 2.10951 A60 2.06882 -0.00000 -0.00007 -0.00001 -0.00007 2.06875 A61 2.08932 -0.00000 0.00001 0.00000 0.00001 2.08933 A62 2.09890 0.00000 -0.00000 -0.00001 -0.00001 2.09890 A63 2.09496 0.00000 -0.00001 0.00000 -0.00000 2.09496 A64 2.09715 0.00000 -0.00003 0.00001 -0.00002 2.09713 A65 2.09243 -0.00000 0.00001 -0.00001 -0.00000 2.09243 A66 2.09360 0.00000 0.00002 0.00000 0.00002 2.09362 A67 2.08839 -0.00000 0.00001 -0.00001 0.00000 2.08839 A68 2.09442 0.00000 -0.00001 0.00001 -0.00000 2.09442 A69 2.10038 0.00000 -0.00001 0.00000 -0.00000 2.10038 A70 2.10605 0.00000 0.00002 0.00000 0.00003 2.10608 A71 2.07963 -0.00000 -0.00001 -0.00000 -0.00001 2.07962 A72 2.09750 -0.00000 -0.00001 -0.00000 -0.00001 2.09749 A73 3.14191 -0.00000 -0.00002 0.00000 -0.00001 3.14189 A74 3.14126 0.00000 0.00001 0.00001 0.00003 3.14128 D1 -0.00676 -0.00000 0.00005 0.00006 0.00011 -0.00665 D2 3.08064 -0.00000 0.00008 0.00002 0.00010 3.08074 D3 0.00159 0.00000 0.00006 -0.00007 -0.00001 0.00158 D4 3.13588 0.00000 0.00034 0.00001 0.00036 3.13624 D5 -2.88317 -0.00000 0.00002 -0.00012 -0.00010 -2.88327 D6 -0.78080 -0.00000 0.00008 -0.00010 -0.00002 -0.78082 D7 1.29956 -0.00001 -0.00027 -0.00012 -0.00039 1.29918 D8 0.00208 0.00000 -0.00002 0.00010 0.00008 0.00216 D9 3.13607 0.00000 -0.00000 0.00002 0.00002 3.13608 D10 -0.00442 -0.00000 0.00003 -0.00008 -0.00005 -0.00447 D11 3.13903 0.00000 0.00001 -0.00003 -0.00002 3.13902 D12 -0.00380 -0.00000 0.00001 0.00002 0.00003 -0.00376 D13 -3.11422 -0.00000 0.00001 -0.00002 -0.00001 -3.11423 D14 0.00105 -0.00000 0.00000 -0.00008 -0.00007 0.00098 D15 -3.13308 -0.00000 -0.00002 0.00001 -0.00001 -3.13309 D16 0.00546 0.00000 -0.00003 0.00004 0.00001 0.00547 D17 -3.13790 -0.00000 -0.00001 -0.00001 -0.00002 -3.13792 D18 3.11263 0.00000 -0.00002 0.00008 0.00006 3.11269 D19 -0.03073 0.00000 -0.00000 0.00003 0.00003 -0.03070 D20 1.78145 0.00000 0.00010 0.00001 0.00011 1.78156 D21 -0.33493 0.00000 0.00011 -0.00001 0.00010 -0.33482 D22 -2.41203 -0.00000 0.00007 0.00000 0.00008 -2.41195 D23 -1.32232 -0.00000 0.00009 -0.00003 0.00006 -1.32226 D24 2.84449 -0.00000 0.00010 -0.00006 0.00005 2.84454 D25 0.76739 -0.00000 0.00006 -0.00004 0.00002 0.76741 D26 0.01024 0.00000 -0.00015 -0.00003 -0.00018 0.01005 D27 -3.07951 0.00000 -0.00018 0.00001 -0.00017 -3.07969 D28 -0.00916 -0.00000 0.00020 -0.00002 0.00018 -0.00898 D29 -3.14102 -0.00000 0.00006 -0.00001 0.00005 -3.14097 D30 1.14094 0.00000 -0.00001 0.00006 0.00005 1.14098 D31 -0.97592 0.00000 -0.00004 0.00006 0.00002 -0.97590 D32 -3.02527 0.00000 0.00018 0.00005 0.00023 -3.02504 D33 -3.05063 0.00000 -0.00001 0.00007 0.00005 -3.05058 D34 1.11570 0.00000 -0.00004 0.00007 0.00003 1.11573 D35 -0.93365 0.00000 0.00018 0.00005 0.00023 -0.93341 D36 -0.96200 -0.00000 -0.00000 0.00005 0.00005 -0.96195 D37 -3.07886 -0.00000 -0.00003 0.00005 0.00002 -3.07884 D38 1.15498 -0.00000 0.00019 0.00004 0.00023 1.15521 D39 -0.04259 0.00000 0.00011 0.00018 0.00028 -0.04231 D40 -3.13024 0.00000 0.00010 0.00017 0.00027 -3.12997 D41 2.00200 -0.00000 0.00015 0.00017 0.00032 2.00232 D42 -1.08565 -0.00000 0.00015 0.00016 0.00031 -1.08534 D43 -2.18362 0.00001 0.00024 0.00019 0.00043 -2.18320 D44 1.01191 0.00001 0.00023 0.00018 0.00041 1.01233 D45 0.11141 0.00000 -0.00065 0.00025 -0.00039 0.11102 D46 -3.02646 0.00000 -0.00029 0.00019 -0.00010 -3.02656 D47 -1.93250 0.00001 -0.00084 0.00028 -0.00057 -1.93307 D48 1.21281 0.00001 -0.00049 0.00021 -0.00027 1.21253 D49 2.25178 -0.00000 -0.00081 0.00024 -0.00058 2.25121 D50 -0.88609 -0.00000 -0.00046 0.00018 -0.00028 -0.88637 D51 -3.11152 0.00000 0.00007 -0.00001 0.00006 -3.11146 D52 -0.02742 0.00000 -0.00008 0.00007 -0.00001 -0.02743 D53 -0.02171 0.00000 0.00008 -0.00000 0.00008 -0.02163 D54 3.06239 0.00000 -0.00007 0.00008 0.00001 3.06240 D55 0.05312 -0.00000 0.00006 -0.00016 -0.00009 0.05303 D56 -3.12621 -0.00000 -0.00013 0.00007 -0.00006 -3.12627 D57 -3.03552 -0.00000 0.00006 -0.00017 -0.00010 -3.03562 D58 0.06834 -0.00000 -0.00013 0.00006 -0.00007 0.06827 D59 3.13897 0.00000 0.00002 0.00004 0.00006 3.13903 D60 -0.05222 -0.00000 -0.00002 -0.00005 -0.00007 -0.05230 D61 0.05266 0.00000 0.00016 -0.00003 0.00013 0.05279 D62 -3.13854 -0.00000 0.00012 -0.00012 -0.00000 -3.13854 D63 -3.10955 -0.00000 -0.00003 -0.00004 -0.00007 -3.10962 D64 0.08328 -0.00000 0.00003 -0.00004 -0.00001 0.08327 D65 0.08237 0.00000 0.00001 0.00005 0.00006 0.08243 D66 -3.00799 -0.00000 0.00007 0.00005 0.00012 -3.00786 D67 -0.03621 -0.00000 -0.00006 0.00001 -0.00005 -0.03626 D68 3.05167 -0.00000 -0.00012 0.00000 -0.00012 3.05155 D69 3.06416 0.00000 -0.00008 0.00017 0.00009 3.06425 D70 -0.03889 0.00000 0.00012 -0.00006 0.00006 -0.03883 D71 0.07686 0.00000 0.00069 -0.00001 0.00068 0.07754 D72 -3.12350 -0.00000 0.00073 -0.00006 0.00067 -3.12284 D73 -3.06840 0.00000 0.00034 0.00005 0.00039 -3.06801 D74 0.01442 0.00000 0.00038 0.00000 0.00038 0.01480 D75 0.00391 -0.00000 -0.00017 0.00007 -0.00009 0.00382 D76 3.13520 -0.00000 -0.00001 0.00006 0.00004 3.13525 D77 -3.12968 -0.00000 -0.00047 -0.00002 -0.00049 -3.13017 D78 0.00162 -0.00000 -0.00032 -0.00004 -0.00036 0.00126 D79 -3.07645 -0.00000 -0.00420 -0.00006 -0.00425 -3.08071 D80 0.06523 -0.00000 -0.00406 -0.00005 -0.00412 0.06111 D81 0.07601 -0.00000 -0.00436 -0.00004 -0.00440 0.07161 D82 -3.06549 -0.00000 -0.00423 -0.00003 -0.00426 -3.06975 D83 -3.13883 -0.00000 0.00002 -0.00001 0.00001 -3.13883 D84 0.00827 -0.00000 -0.00029 -0.00002 -0.00032 0.00795 D85 0.00267 -0.00000 -0.00012 -0.00001 -0.00013 0.00254 D86 -3.13341 -0.00000 -0.00043 -0.00002 -0.00045 -3.13387 D87 3.13907 0.00000 -0.00002 0.00001 -0.00001 3.13907 D88 -0.00118 0.00000 -0.00005 0.00001 -0.00004 -0.00122 D89 -0.00243 0.00000 0.00011 0.00001 0.00013 -0.00230 D90 3.14051 0.00000 0.00008 0.00001 0.00009 3.14060 D91 -0.00091 0.00000 0.00005 0.00000 0.00005 -0.00086 D92 -3.14078 -0.00000 -0.00005 0.00000 -0.00005 -3.14084 D93 3.13530 0.00000 0.00035 0.00001 0.00037 3.13566 D94 -0.00458 0.00000 0.00025 0.00001 0.00026 -0.00432 D95 -0.00112 0.00000 0.00003 0.00001 0.00004 -0.00108 D96 3.14100 0.00000 -0.00003 0.00001 -0.00002 3.14098 D97 3.13876 0.00000 0.00013 0.00001 0.00014 3.13890 D98 -0.00231 0.00000 0.00007 0.00001 0.00008 -0.00222 D99 0.00135 -0.00000 -0.00003 -0.00001 -0.00004 0.00131 D100 -3.14100 -0.00000 0.00001 -0.00001 -0.00000 -3.14100 D101 -3.14076 -0.00000 0.00003 -0.00001 0.00002 -3.14075 D102 0.00007 -0.00000 0.00007 -0.00001 0.00006 0.00012 D103 0.00044 -0.00000 -0.00004 -0.00000 -0.00004 0.00040 D104 3.14067 0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14039 -0.00000 -0.00008 -0.00000 -0.00008 -3.14047 D106 -0.00016 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.017266 0.000006 NO RMS Displacement 0.002768 0.000004 NO Predicted change in Energy=-3.682699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188578 5.354194 7.721735 2 9 0 -0.344207 7.430459 1.436052 3 9 0 2.936014 10.161321 4.812244 4 8 0 2.705459 5.928624 5.037242 5 1 0 1.759088 5.737940 4.980018 6 7 0 5.192241 6.071630 1.650608 7 7 0 4.919451 8.138777 2.530248 8 7 0 4.746542 7.190810 3.479211 9 7 0 1.871444 7.726827 8.747233 10 7 0 -0.084537 9.145402 15.957383 11 6 0 5.184448 7.416991 1.456193 12 6 0 4.908615 5.968679 2.936698 13 6 0 4.399373 7.547086 4.832556 14 6 0 2.894545 7.320890 5.129527 15 6 0 2.003552 8.103474 4.109784 16 6 0 1.188757 7.402582 3.214682 17 6 0 0.435057 8.118100 2.295618 18 6 0 0.419630 9.514228 2.279284 19 6 0 1.254006 10.206282 3.141996 20 6 0 2.036196 9.495989 4.013733 21 6 0 2.541749 7.843338 6.467429 22 6 0 2.191235 7.121870 7.591856 23 6 0 1.763905 5.502329 9.343840 24 6 0 1.637874 6.849103 9.728848 25 6 0 1.271180 7.319054 11.073929 26 6 0 1.090946 6.426904 12.140001 27 6 0 0.742253 6.892211 13.398336 28 6 0 0.569255 8.267372 13.607129 29 6 0 0.749370 9.168963 12.548047 30 6 0 1.097487 8.693183 11.294669 31 6 0 0.208833 8.751450 14.903434 32 1 0 5.385915 7.879452 0.499171 33 1 0 4.812842 5.058138 3.510025 34 1 0 1.163226 6.320001 3.176983 35 1 0 -0.288801 10.012850 1.617421 36 1 0 2.552359 8.921150 6.593426 37 1 0 1.616293 4.619331 9.951047 38 1 0 1.225342 5.359804 12.001247 39 1 0 0.604930 6.197150 14.219210 40 1 0 0.615401 10.232533 12.712560 41 1 0 1.237998 9.382487 10.469816 42 1 0 4.654681 8.595066 4.973429 43 1 0 4.976474 6.931975 5.527102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087713 0.000000 3 F 5.668534 5.442070 0.000000 4 O 2.793499 4.952225 4.244939 0.000000 5 H 2.801559 4.455127 4.580350 0.967085 0.000000 6 N 6.811409 5.704797 5.640220 4.204026 4.794045 7 N 6.493313 5.422645 3.637611 4.008935 4.664042 8 N 5.283498 5.490688 3.725443 2.861223 3.645290 9 N 2.604152 7.645280 4.748074 4.206322 4.261479 10 N 9.346989 14.624551 11.591805 11.720973 11.640974 11 C 7.244818 5.528708 4.883634 4.602666 5.193231 12 C 5.538301 5.655163 4.998708 3.044304 3.761372 13 C 4.247793 5.835357 2.996006 2.351736 3.204038 14 C 3.329539 4.913580 2.858398 1.408075 1.953804 15 C 4.543012 3.621292 2.365940 2.466338 2.532355 16 C 5.050649 2.348250 3.635348 2.791892 2.492533 17 C 6.336936 1.348687 4.094258 4.179119 3.824163 18 C 7.074979 2.374149 3.628609 5.068324 4.832025 19 C 6.737224 3.629011 2.370844 4.898676 4.857933 20 C 5.561202 4.071507 1.374758 3.771151 3.890171 21 C 2.809600 5.814977 2.875436 2.395489 2.694003 22 C 1.772443 6.664654 4.185595 2.866062 2.987258 23 C 1.683305 8.408028 6.604197 4.428887 4.370181 24 C 2.562524 8.546173 6.068686 4.898794 4.878603 25 C 3.992430 9.772949 7.075228 6.358619 6.314564 26 C 4.677241 10.846258 8.428890 7.300967 7.224019 27 C 6.056497 12.023574 9.445669 8.642370 8.557709 28 C 6.763629 12.233967 9.302613 9.136524 9.068670 29 C 6.317996 11.300209 8.099929 8.410605 8.370574 30 C 5.010508 10.043171 6.896191 7.027357 7.003285 31 C 8.187646 13.543309 10.547861 10.561402 10.486120 32 H 8.292486 5.823541 5.459994 5.620024 6.149629 33 H 4.971209 6.043543 5.591130 2.744304 3.456649 34 H 4.758035 2.556620 4.535702 2.447902 1.986148 35 H 8.068651 2.589345 4.541846 6.110783 5.811692 36 H 3.758802 6.100061 2.204047 3.376441 3.655843 37 H 2.416064 9.178841 7.672198 5.200577 5.097333 38 H 4.386579 10.880001 8.812646 7.142245 7.051633 39 H 6.740600 12.877539 10.470894 9.422996 9.322318 40 H 7.154118 11.658991 8.234398 9.044472 9.016739 41 H 4.968168 9.376709 5.958017 6.602686 6.610003 42 H 4.913055 6.233636 2.330869 3.303551 4.067883 43 H 3.883062 6.730142 3.886280 2.530649 3.475139 6 7 8 9 10 6 N 0.000000 7 N 2.263024 0.000000 8 N 2.189749 1.352430 0.000000 9 N 8.008087 6.936205 6.025409 0.000000 10 N 15.555587 14.364579 13.522741 7.604241 0.000000 11 C 1.359358 1.320906 2.082191 8.014440 15.525273 12 C 1.321011 2.207860 1.346920 6.788064 14.302495 13 C 3.595888 2.433352 1.441875 4.663413 12.100489 14 C 4.352348 3.394913 2.484020 3.781444 11.377444 15 C 4.510397 3.316422 2.958813 4.654594 12.075236 16 C 4.499517 3.863743 3.573886 5.583933 12.924206 17 C 5.218705 4.490576 4.566143 6.621151 13.710184 18 C 5.918153 4.712032 5.055716 6.865634 13.692355 19 C 5.901634 4.252564 4.626510 6.160163 12.928701 20 C 5.222185 3.515098 3.597991 5.055996 12.135535 21 C 5.776316 4.608921 3.770459 2.379157 9.932369 22 C 6.738507 5.839275 4.842334 1.342809 8.902576 23 C 8.441766 7.958226 6.792715 2.305623 7.773523 24 C 8.859795 8.015725 6.988458 1.337357 6.858158 25 C 10.282498 9.326109 8.353103 2.437234 5.387173 26 C 11.268284 10.485004 9.431661 3.716162 4.831603 27 C 12.589078 11.709750 10.701053 4.858438 3.508442 28 C 13.005833 11.901178 11.008335 5.060284 2.592696 29 C 12.169091 10.899870 10.106150 4.217226 3.509918 30 C 10.800346 9.577570 8.755234 2.832364 4.831416 31 C 14.410177 13.253717 12.391097 6.458556 1.162786 32 H 2.152101 2.100027 3.124686 8.966901 16.446421 33 H 2.151404 3.234449 2.133925 6.572828 13.986664 34 H 4.315608 4.223203 3.699974 5.788645 13.148324 35 H 6.751010 5.609928 6.065051 7.792738 14.367627 36 H 6.286509 4.767037 4.184119 2.555178 9.730735 37 H 9.153899 8.852435 7.635157 3.342276 7.710656 38 H 11.107597 10.538925 9.400879 4.075396 5.630057 39 H 13.380170 12.610188 11.553696 5.821212 3.491246 40 H 12.673885 11.251139 10.562819 4.855927 3.492942 41 H 10.216470 8.839494 8.122924 2.471792 5.649663 42 H 4.206880 2.499487 2.052574 4.768841 11.975404 43 H 3.976676 3.231215 2.076950 4.543373 11.802705 11 12 13 14 15 11 C 0.000000 12 C 2.089398 0.000000 13 C 3.468875 2.518924 0.000000 14 C 4.329696 3.270084 1.550439 0.000000 15 C 4.198917 3.791157 2.563577 1.564028 0.000000 16 C 4.365552 3.996336 3.598118 2.565739 1.398694 17 C 4.873695 5.004370 4.741088 3.836100 2.398247 18 C 5.270615 5.757960 5.121250 4.365756 2.801744 19 C 5.105923 5.599607 4.452263 3.868738 2.433153 20 C 4.557931 4.674689 3.170694 2.590910 1.396206 21 C 5.681384 4.645694 2.492257 1.478986 2.432245 22 C 6.833211 5.512214 3.559553 2.568525 3.622650 23 C 8.808009 7.152493 5.610562 4.727150 5.849678 24 C 9.018731 7.589875 5.664515 4.791196 5.768973 25 C 10.383838 9.014931 6.985150 6.162080 7.046346 26 C 11.483936 9.974235 8.099336 7.293760 8.253976 27 C 12.752383 11.298556 9.336808 8.555077 9.451732 28 C 13.025682 11.746154 9.601133 8.841524 9.606437 29 C 12.073465 10.950762 8.688027 7.940504 8.597239 30 C 10.729750 9.581404 7.346761 6.566703 7.265761 31 C 14.400202 13.154259 10.974229 10.236641 10.961011 32 H 1.081828 3.133753 4.456676 5.287637 4.952483 33 H 3.149683 1.080259 2.848668 3.379748 4.186394 34 H 4.509405 3.769496 3.836575 2.794937 2.181064 35 H 6.059780 6.716319 6.196455 5.451167 3.887476 36 H 5.965027 5.257441 2.898305 2.195660 2.671752 37 H 9.629183 7.865190 6.520447 5.672690 6.812457 38 H 11.450096 9.803228 8.139337 7.338435 8.390978 39 H 13.614499 12.077623 10.214176 9.440734 10.382230 40 H 12.470335 11.496939 9.144645 8.436501 8.970374 41 H 10.034094 9.048502 6.718756 5.959280 6.532377 42 H 3.746927 3.333267 1.087791 2.178524 2.831260 43 H 4.104971 2.764550 1.092612 2.154935 3.495635 16 17 18 19 20 16 C 0.000000 17 C 1.387339 0.000000 18 C 2.434251 1.396309 0.000000 19 C 2.805400 2.397402 1.385422 0.000000 20 C 2.395618 2.722892 2.371061 1.369767 0.000000 21 C 3.550382 4.681630 4.983555 4.277884 3.001244 22 C 4.499268 5.668048 6.089777 5.494838 4.296911 23 C 6.442696 7.634496 8.234705 7.800644 6.665847 24 C 6.553045 7.636101 8.005187 7.403015 6.310880 25 C 7.860122 8.854169 9.104378 8.441086 7.427696 26 C 8.979022 10.010106 10.354515 9.760860 8.737793 27 C 10.206206 11.174414 11.428577 10.790620 9.824700 28 C 10.446750 11.313292 11.397242 10.665237 9.782366 29 C 9.509199 10.310937 10.279856 9.476523 8.636978 30 C 8.182919 9.041707 9.078038 8.293374 7.384965 31 C 11.807057 12.625741 12.648930 11.897073 11.067031 32 H 5.021707 5.272112 5.523159 5.428750 5.117221 33 H 4.326388 5.477513 6.377443 6.269302 5.259088 34 H 1.083538 2.130773 3.400277 3.887498 3.398400 35 H 3.398223 2.138690 1.090211 2.177613 3.378619 36 H 3.947324 4.857881 4.848927 3.905080 2.692894 37 H 7.301225 8.499547 9.178669 8.815240 7.694791 38 H 9.020975 10.120869 10.603064 10.098292 9.031384 39 H 11.085736 12.078533 12.393513 11.798267 10.820473 40 H 9.927086 10.630899 10.459805 9.591882 8.844815 41 H 7.520599 8.310289 8.232369 7.373998 6.506229 42 H 4.065444 5.020298 5.102835 4.185063 2.930723 43 H 4.462684 5.698583 6.162887 5.501507 4.184458 21 22 23 24 25 21 C 0.000000 22 C 1.381199 0.000000 23 C 3.789341 2.423835 0.000000 24 C 3.527371 2.224263 1.406384 0.000000 25 C 4.807188 3.606968 2.556654 1.471245 0.000000 26 C 6.024051 4.730670 3.020965 2.508195 1.401759 27 C 7.223593 5.988949 4.406187 3.777451 2.421741 28 C 7.419289 6.334549 5.219989 4.265501 2.794478 29 C 6.476405 5.552783 4.973975 3.757536 2.422287 30 C 5.109831 4.168469 3.798868 2.478799 1.402542 31 C 8.799621 7.748847 6.624509 5.695386 4.224387 32 H 6.611406 7.815759 9.848748 10.014807 11.360924 33 H 4.654186 5.271922 6.597479 7.208449 8.652616 34 H 3.879164 4.603357 6.249763 6.590309 7.960623 35 H 6.020081 7.085352 9.179104 8.917209 9.955682 36 H 1.085203 2.089182 4.458114 3.867885 4.927782 37 H 4.835936 3.486982 1.081746 2.240920 2.944228 38 H 6.206771 4.845674 2.715175 2.748088 2.168105 39 H 8.157898 6.877012 5.059173 4.653532 3.405195 40 H 6.958500 6.195247 5.919642 4.625536 3.406393 41 H 4.481947 3.781759 4.074313 2.669638 2.150303 42 H 2.694738 3.885232 6.084579 5.896060 7.091712 43 H 2.764541 3.472294 5.189603 5.367289 6.681790 26 27 28 29 30 26 C 0.000000 27 C 1.386183 0.000000 28 C 2.410798 1.401638 0.000000 29 C 2.793217 2.430358 1.402484 0.000000 30 C 2.418812 2.791972 2.409941 1.385102 0.000000 31 C 3.717284 2.450842 1.429910 2.452415 3.717026 32 H 12.492621 13.745061 13.970299 12.974429 11.644550 33 H 9.497501 10.849526 11.413095 10.728306 9.360454 34 H 8.963947 10.246009 10.626994 9.803301 8.457727 35 H 11.202116 12.230757 12.146442 11.012199 9.864707 36 H 6.254718 7.328021 7.317935 6.226532 4.926491 37 H 2.887011 4.220632 5.269860 5.309908 4.320967 38 H 1.084443 2.129202 3.385743 3.877528 3.409840 39 H 2.147581 1.084344 2.159105 3.412524 3.876304 40 H 3.877728 3.412350 2.159686 1.084524 2.147654 41 H 3.398030 3.876012 3.396091 2.145552 1.084097 42 H 8.292219 9.443827 9.557137 8.541409 7.254057 43 H 7.686538 8.937927 9.300199 8.495069 7.170302 31 32 33 34 35 31 C 0.000000 32 H 15.331189 0.000000 33 H 12.831494 4.165749 0.000000 34 H 12.013844 5.237715 3.875940 0.000000 35 H 13.355033 6.164759 7.359203 4.263537 0.000000 36 H 8.635806 6.801037 5.435072 4.513064 5.833063 37 H 6.601628 10.685336 7.203974 6.998964 10.107856 38 H 4.578126 12.488264 9.222907 8.876569 11.478994 39 H 2.673856 14.626258 11.562462 11.057014 13.197098 40 H 2.675599 13.321473 11.361317 10.321591 11.134089 41 H 4.595036 10.903123 8.939698 7.910109 9.005186 42 H 10.880948 4.589748 3.830983 4.537994 6.140921 43 H 10.675041 5.132781 2.758014 4.520888 7.245723 36 37 38 39 40 36 H 0.000000 37 H 5.536740 0.000000 38 H 6.609742 2.214603 0.000000 39 H 8.328580 4.661500 2.450595 0.000000 40 H 6.550980 6.335280 4.962003 4.307484 0.000000 41 H 4.119075 4.806234 4.304348 4.960353 2.477923 42 H 2.674038 7.057971 8.462713 10.374727 8.882073 43 H 3.312129 6.017510 7.645735 9.757208 9.030141 41 42 43 41 H 0.000000 42 H 6.519511 0.000000 43 H 6.664206 1.782127 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): 0.3149215 0.0583606 0.0551945 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 2801.6086577640 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.004049 -0.002213 0.001263 Rot= 1.000000 0.000038 -0.000010 -0.000147 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2342 1567. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3383. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1954 1848. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738007 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011523 -0.000016024 0.000007019 2 9 0.000002071 0.000001700 0.000003756 3 9 0.000021109 0.000011164 0.000018057 4 8 -0.000018525 -0.000026720 -0.000010922 5 1 0.000014891 0.000002188 0.000008791 6 7 -0.000009413 -0.000004243 0.000007954 7 7 -0.000004062 -0.000014082 -0.000013805 8 7 -0.000008874 -0.000005595 0.000017110 9 7 0.000002924 -0.000010361 -0.000019896 10 7 0.000000860 0.000004077 0.000011152 11 6 0.000010113 0.000024003 -0.000013179 12 6 0.000004302 -0.000005969 -0.000010436 13 6 -0.000000186 -0.000013596 0.000003482 14 6 0.000009296 0.000051022 -0.000014834 15 6 0.000009398 -0.000028974 0.000012035 16 6 -0.000001708 0.000015037 -0.000008698 17 6 -0.000010207 -0.000014990 -0.000010382 18 6 0.000001643 0.000012357 0.000006831 19 6 0.000018395 0.000005830 0.000017665 20 6 -0.000041372 -0.000005753 -0.000038954 21 6 -0.000009735 -0.000010230 0.000011870 22 6 0.000005379 0.000031355 0.000011195 23 6 0.000009540 0.000010421 -0.000007621 24 6 -0.000004089 -0.000010183 0.000006874 25 6 -0.000002304 -0.000002377 0.000006336 26 6 0.000004065 -0.000006315 -0.000008927 27 6 -0.000000829 -0.000001523 0.000012189 28 6 0.000000504 0.000000778 0.000007605 29 6 0.000002019 0.000009326 -0.000002921 30 6 0.000002658 0.000001250 0.000001689 31 6 0.000006221 -0.000008362 -0.000017645 32 1 -0.000002006 -0.000000842 -0.000001079 33 1 -0.000002685 0.000005173 0.000003797 34 1 0.000002742 0.000002815 0.000012875 35 1 -0.000001727 -0.000005005 -0.000000599 36 1 -0.000002425 -0.000000518 -0.000007165 37 1 0.000002523 0.000000386 -0.000001079 38 1 -0.000001466 0.000004389 0.000002536 39 1 0.000001919 0.000001375 -0.000002875 40 1 0.000002699 -0.000002796 -0.000000885 41 1 0.000000956 -0.000000789 0.000001026 42 1 0.000001793 -0.000004078 -0.000001169 43 1 -0.000004883 0.000004677 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051022 RMS 0.000011760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029678 RMS 0.000005478 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= -4.99D-08 DEPred=-3.68D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.80D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00282 0.00619 0.00936 0.01179 Eigenvalues --- 0.01215 0.01486 0.01559 0.01704 0.01784 Eigenvalues --- 0.01803 0.01848 0.02007 0.02049 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02160 0.02169 Eigenvalues --- 0.02171 0.02188 0.02199 0.02206 0.02261 Eigenvalues --- 0.02286 0.02305 0.02350 0.02435 0.02486 Eigenvalues --- 0.02495 0.02516 0.02627 0.03726 0.04600 Eigenvalues --- 0.05519 0.06375 0.06561 0.07045 0.07475 Eigenvalues --- 0.07999 0.08460 0.09407 0.12172 0.13113 Eigenvalues --- 0.15749 0.15854 0.15967 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16071 0.16327 Eigenvalues --- 0.16653 0.17637 0.20003 0.22040 0.22283 Eigenvalues --- 0.22969 0.23105 0.23595 0.23794 0.23808 Eigenvalues --- 0.23913 0.24058 0.24511 0.24915 0.24948 Eigenvalues --- 0.25034 0.25087 0.25462 0.25840 0.26584 Eigenvalues --- 0.27343 0.28077 0.31260 0.33214 0.34376 Eigenvalues --- 0.34529 0.34940 0.35040 0.35197 0.35321 Eigenvalues --- 0.35362 0.35442 0.35514 0.35552 0.35723 Eigenvalues --- 0.35807 0.35959 0.36453 0.36637 0.38711 Eigenvalues --- 0.39761 0.41173 0.41667 0.42019 0.42362 Eigenvalues --- 0.43651 0.44729 0.45164 0.45484 0.46197 Eigenvalues --- 0.46478 0.46682 0.46846 0.47123 0.48360 Eigenvalues --- 0.48926 0.49838 0.51564 0.52089 0.52650 Eigenvalues --- 0.53890 0.54090 0.55449 0.56037 0.57525 Eigenvalues --- 0.60715 0.68035 1.26878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.00300615D-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: 1.85017 -0.85017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00220974 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000318 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 3.34943 0.00001 -0.00000 0.00002 0.00002 3.34946 R2 3.18099 -0.00001 0.00004 -0.00002 0.00001 3.18100 R3 2.54865 -0.00000 -0.00002 -0.00000 -0.00002 2.54863 R4 2.59792 0.00003 0.00001 0.00004 0.00005 2.59797 R5 1.82753 -0.00002 -0.00001 -0.00001 -0.00002 1.82750 R6 2.66088 0.00002 -0.00002 0.00003 0.00001 2.66089 R7 2.56881 0.00001 -0.00000 0.00001 0.00001 2.56883 R8 2.49635 0.00000 -0.00002 0.00000 -0.00002 2.49633 R9 2.55572 0.00001 -0.00000 0.00001 0.00001 2.55573 R10 2.49615 -0.00001 0.00000 -0.00001 -0.00001 2.49614 R11 2.54531 -0.00000 0.00001 -0.00000 0.00001 2.54532 R12 2.72475 0.00000 -0.00001 0.00001 -0.00000 2.72474 R13 2.53754 -0.00001 -0.00004 -0.00001 -0.00005 2.53749 R14 2.52724 0.00001 0.00002 0.00000 0.00003 2.52726 R15 2.19735 0.00001 0.00000 0.00000 0.00001 2.19735 R16 2.04436 0.00000 -0.00000 0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92991 -0.00001 -0.00005 -0.00001 -0.00006 2.92985 R19 2.05563 -0.00000 -0.00001 -0.00000 -0.00001 2.05561 R20 2.06474 -0.00000 -0.00001 -0.00000 -0.00001 2.06473 R21 2.95558 -0.00002 0.00010 -0.00006 0.00004 2.95562 R22 2.79488 0.00001 -0.00000 0.00001 0.00001 2.79488 R23 2.64315 -0.00001 0.00000 -0.00001 -0.00000 2.64315 R24 2.63845 0.00000 -0.00001 0.00001 0.00000 2.63845 R25 2.62169 -0.00000 -0.00001 0.00000 -0.00001 2.62168 R26 2.04759 -0.00000 -0.00000 -0.00000 -0.00001 2.04758 R27 2.63864 0.00001 0.00004 0.00000 0.00004 2.63868 R28 2.61807 0.00001 -0.00002 0.00002 -0.00000 2.61806 R29 2.06020 -0.00000 -0.00001 0.00000 -0.00000 2.06020 R30 2.58849 -0.00002 -0.00002 -0.00001 -0.00003 2.58846 R31 2.61009 -0.00000 0.00003 -0.00001 0.00002 2.61011 R32 2.05074 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65768 -0.00001 -0.00002 0.00001 -0.00002 2.65767 R34 2.04420 -0.00000 -0.00000 0.00000 -0.00000 2.04420 R35 2.78025 0.00000 0.00004 -0.00000 0.00004 2.78029 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65042 0.00000 0.00002 -0.00000 0.00002 2.65044 R38 2.61951 0.00001 -0.00001 0.00001 0.00000 2.61951 R39 2.04930 -0.00000 -0.00002 -0.00000 -0.00003 2.04927 R40 2.64871 0.00000 0.00001 -0.00000 0.00000 2.64871 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00001 2.04911 R42 2.65031 0.00001 0.00000 0.00000 0.00001 2.65032 R43 2.70214 -0.00001 -0.00002 -0.00000 -0.00002 2.70211 R44 2.61746 -0.00000 -0.00001 -0.00000 -0.00001 2.61745 R45 2.04945 -0.00000 -0.00000 -0.00000 -0.00001 2.04945 R46 2.04865 -0.00000 -0.00001 -0.00000 -0.00001 2.04864 A1 1.55402 -0.00000 0.00000 -0.00000 -0.00000 1.55402 A2 1.90736 0.00000 0.00004 -0.00001 0.00003 1.90739 A3 1.78763 0.00001 -0.00001 0.00002 0.00001 1.78764 A4 1.78562 0.00001 -0.00000 0.00002 0.00002 1.78564 A5 1.91558 -0.00001 -0.00001 -0.00001 -0.00001 1.91556 A6 2.11318 0.00000 -0.00002 0.00000 -0.00002 2.11316 A7 2.25392 0.00001 0.00003 0.00001 0.00003 2.25396 A8 1.95785 0.00000 0.00003 0.00001 0.00004 1.95788 A9 2.01049 -0.00001 0.00001 -0.00002 -0.00002 2.01048 A10 2.15140 0.00001 0.00001 0.00001 0.00002 2.15142 A11 2.12126 0.00001 -0.00002 0.00002 0.00000 2.12126 A12 1.92544 0.00000 0.00001 -0.00000 0.00000 1.92544 A13 2.21608 0.00001 -0.00001 0.00003 0.00002 2.21610 A14 2.14167 -0.00001 -0.00000 -0.00002 -0.00002 2.14164 A15 1.95781 0.00000 -0.00001 0.00000 -0.00001 1.95780 A16 1.87873 -0.00000 0.00000 -0.00001 -0.00001 1.87872 A17 1.90749 0.00000 0.00002 0.00002 0.00004 1.90752 A18 1.92149 0.00000 0.00001 0.00001 0.00002 1.92150 A19 1.88468 -0.00000 -0.00003 -0.00001 -0.00004 1.88464 A20 1.91355 -0.00000 0.00001 -0.00001 -0.00000 1.91355 A21 1.83593 -0.00000 0.00000 -0.00004 -0.00004 1.83589 A22 1.95575 0.00000 -0.00001 0.00002 0.00002 1.95576 A23 1.95685 -0.00000 0.00004 -0.00005 -0.00000 1.95685 A24 1.93375 0.00000 0.00005 0.00003 0.00009 1.93384 A25 1.93184 0.00001 0.00018 0.00000 0.00018 1.93202 A26 1.85163 -0.00000 -0.00026 0.00003 -0.00023 1.85140 A27 2.09252 0.00000 -0.00003 0.00004 0.00001 2.09253 A28 2.13008 -0.00000 -0.00000 -0.00001 -0.00001 2.13007 A29 2.05938 -0.00000 0.00003 -0.00003 0.00000 2.05938 A30 2.07371 0.00000 -0.00001 0.00001 -0.00000 2.07371 A31 2.13726 -0.00001 -0.00001 -0.00003 -0.00004 2.13722 A32 2.07082 0.00001 0.00002 0.00002 0.00004 2.07086 A33 2.06366 0.00000 0.00001 0.00000 0.00001 2.06368 A34 2.08973 0.00001 -0.00001 0.00001 0.00000 2.08973 A35 2.12873 -0.00001 -0.00001 -0.00001 -0.00002 2.12871 A36 2.07776 0.00000 0.00000 0.00002 0.00003 2.07778 A37 2.06188 -0.00001 -0.00001 -0.00003 -0.00004 2.06184 A38 2.14234 0.00000 0.00000 0.00001 0.00001 2.14235 A39 2.07280 -0.00001 0.00002 -0.00005 -0.00003 2.07276 A40 2.04657 -0.00001 0.00002 -0.00004 -0.00002 2.04655 A41 2.08570 -0.00000 -0.00000 -0.00001 -0.00002 2.08569 A42 2.15030 0.00001 -0.00002 0.00005 0.00003 2.15033 A43 2.22996 0.00000 0.00002 -0.00001 0.00001 2.22996 A44 2.04153 -0.00001 -0.00004 -0.00001 -0.00005 2.04148 A45 2.01170 0.00001 0.00001 0.00003 0.00004 2.01174 A46 1.96698 -0.00000 -0.00001 -0.00001 -0.00002 1.96696 A47 2.19073 -0.00001 0.00000 -0.00002 -0.00002 2.19071 A48 2.12418 0.00001 0.00001 0.00003 0.00004 2.12423 A49 1.95054 0.00000 -0.00000 0.00001 0.00001 1.95055 A50 2.09845 -0.00000 -0.00009 -0.00001 -0.00009 2.09835 A51 2.23417 -0.00000 0.00009 -0.00001 0.00008 2.23425 A52 1.99534 -0.00000 -0.00001 -0.00001 -0.00003 1.99531 A53 2.10011 0.00000 -0.00006 0.00001 -0.00005 2.10006 A54 2.18769 0.00000 0.00008 0.00000 0.00008 2.18777 A55 2.12240 0.00000 0.00007 -0.00000 0.00007 2.12247 A56 2.08026 -0.00000 -0.00003 -0.00000 -0.00004 2.08022 A57 2.08052 0.00000 -0.00004 0.00000 -0.00003 2.08049 A58 2.10492 -0.00000 0.00002 -0.00000 0.00002 2.10493 A59 2.10951 0.00000 0.00004 0.00001 0.00005 2.10956 A60 2.06875 -0.00000 -0.00006 -0.00000 -0.00007 2.06869 A61 2.08933 -0.00000 0.00001 -0.00000 0.00001 2.08933 A62 2.09890 -0.00000 -0.00001 -0.00000 -0.00001 2.09889 A63 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A64 2.09713 0.00000 -0.00002 0.00001 -0.00001 2.09712 A65 2.09243 -0.00000 -0.00000 -0.00001 -0.00001 2.09242 A66 2.09362 0.00000 0.00002 0.00000 0.00002 2.09364 A67 2.08839 -0.00000 0.00000 -0.00001 -0.00000 2.08839 A68 2.09442 0.00000 -0.00000 0.00000 0.00000 2.09442 A69 2.10038 0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10608 0.00000 0.00002 0.00000 0.00002 2.10610 A71 2.07962 -0.00000 -0.00001 0.00000 -0.00001 2.07961 A72 2.09749 -0.00000 -0.00001 -0.00000 -0.00001 2.09748 A73 3.14189 0.00000 -0.00001 -0.00000 -0.00001 3.14188 A74 3.14128 0.00000 0.00002 0.00001 0.00003 3.14131 D1 -0.00665 -0.00000 0.00009 -0.00031 -0.00022 -0.00687 D2 3.08074 -0.00000 0.00009 -0.00021 -0.00012 3.08062 D3 0.00158 0.00000 -0.00001 0.00031 0.00031 0.00188 D4 3.13624 0.00000 0.00030 0.00012 0.00042 3.13666 D5 -2.88327 -0.00000 -0.00008 -0.00024 -0.00033 -2.88359 D6 -0.78082 -0.00000 -0.00002 -0.00021 -0.00023 -0.78106 D7 1.29918 -0.00001 -0.00033 -0.00019 -0.00052 1.29866 D8 0.00216 -0.00000 0.00007 -0.00025 -0.00019 0.00197 D9 3.13608 0.00000 0.00001 -0.00001 0.00001 3.13609 D10 -0.00447 0.00000 -0.00004 0.00019 0.00015 -0.00432 D11 3.13902 0.00000 -0.00001 0.00007 0.00005 3.13907 D12 -0.00376 -0.00000 0.00003 -0.00007 -0.00004 -0.00381 D13 -3.11423 -0.00000 -0.00001 -0.00009 -0.00010 -3.11434 D14 0.00098 0.00000 -0.00006 0.00021 0.00015 0.00112 D15 -3.13309 -0.00000 -0.00001 -0.00003 -0.00004 -3.13314 D16 0.00547 -0.00000 0.00001 -0.00008 -0.00007 0.00540 D17 -3.13792 0.00000 -0.00002 0.00004 0.00002 -3.13790 D18 3.11269 0.00000 0.00005 -0.00006 -0.00001 3.11268 D19 -0.03070 0.00000 0.00002 0.00006 0.00008 -0.03062 D20 1.78156 0.00000 0.00009 -0.00001 0.00009 1.78165 D21 -0.33482 -0.00000 0.00009 -0.00001 0.00008 -0.33475 D22 -2.41195 0.00000 0.00006 -0.00000 0.00006 -2.41189 D23 -1.32226 -0.00000 0.00005 -0.00003 0.00002 -1.32224 D24 2.84454 -0.00000 0.00004 -0.00004 0.00000 2.84454 D25 0.76741 -0.00000 0.00002 -0.00003 -0.00001 0.76740 D26 0.01005 0.00000 -0.00016 0.00022 0.00006 0.01011 D27 -3.07969 0.00000 -0.00015 0.00012 -0.00003 -3.07971 D28 -0.00898 0.00000 0.00015 0.00003 0.00018 -0.00881 D29 -3.14097 -0.00000 0.00004 -0.00007 -0.00003 -3.14100 D30 1.14098 0.00000 0.00004 0.00001 0.00005 1.14103 D31 -0.97590 0.00000 0.00002 -0.00001 0.00001 -0.97589 D32 -3.02504 0.00000 0.00019 -0.00007 0.00012 -3.02492 D33 -3.05058 0.00000 0.00004 0.00000 0.00005 -3.05053 D34 1.11573 0.00000 0.00002 -0.00002 0.00000 1.11573 D35 -0.93341 -0.00000 0.00020 -0.00008 0.00012 -0.93329 D36 -0.96195 -0.00000 0.00004 -0.00001 0.00003 -0.96192 D37 -3.07884 -0.00000 0.00002 -0.00003 -0.00001 -3.07885 D38 1.15521 -0.00000 0.00019 -0.00009 0.00010 1.15531 D39 -0.04231 0.00000 0.00024 -0.00003 0.00021 -0.04210 D40 -3.12997 0.00000 0.00023 -0.00003 0.00020 -3.12977 D41 2.00232 -0.00000 0.00028 -0.00004 0.00023 2.00255 D42 -1.08534 -0.00000 0.00026 -0.00004 0.00022 -1.08512 D43 -2.18320 0.00000 0.00036 -0.00001 0.00036 -2.18284 D44 1.01233 0.00001 0.00035 -0.00000 0.00035 1.01268 D45 0.11102 0.00000 -0.00033 0.00005 -0.00029 0.11074 D46 -3.02656 0.00000 -0.00008 0.00003 -0.00005 -3.02661 D47 -1.93307 0.00001 -0.00048 0.00013 -0.00035 -1.93342 D48 1.21253 0.00000 -0.00023 0.00011 -0.00012 1.21241 D49 2.25121 0.00000 -0.00049 0.00007 -0.00042 2.25079 D50 -0.88637 0.00000 -0.00024 0.00006 -0.00018 -0.88656 D51 -3.11146 0.00000 0.00006 0.00001 0.00007 -3.11139 D52 -0.02743 0.00000 -0.00001 0.00007 0.00007 -0.02736 D53 -0.02163 0.00000 0.00006 0.00001 0.00008 -0.02155 D54 3.06240 0.00000 0.00000 0.00007 0.00008 3.06247 D55 0.05303 0.00000 -0.00008 0.00009 0.00001 0.05304 D56 -3.12627 0.00000 -0.00005 -0.00005 -0.00011 -3.12638 D57 -3.03562 0.00000 -0.00009 0.00009 0.00000 -3.03561 D58 0.06827 0.00000 -0.00006 -0.00005 -0.00011 0.06815 D59 3.13903 0.00000 0.00005 -0.00001 0.00004 3.13907 D60 -0.05230 0.00000 -0.00006 0.00003 -0.00003 -0.05233 D61 0.05279 -0.00000 0.00011 -0.00007 0.00004 0.05283 D62 -3.13854 -0.00000 -0.00000 -0.00003 -0.00003 -3.13857 D63 -3.10962 0.00000 -0.00006 0.00001 -0.00005 -3.10967 D64 0.08327 -0.00000 -0.00001 0.00001 -0.00000 0.08327 D65 0.08243 0.00000 0.00005 -0.00003 0.00002 0.08245 D66 -3.00786 -0.00000 0.00010 -0.00003 0.00007 -3.00779 D67 -0.03626 -0.00000 -0.00004 -0.00001 -0.00006 -0.03631 D68 3.05155 -0.00000 -0.00010 -0.00001 -0.00011 3.05144 D69 3.06425 -0.00000 0.00008 -0.00009 -0.00001 3.06424 D70 -0.03883 0.00000 0.00005 0.00005 0.00011 -0.03872 D71 0.07754 -0.00000 0.00058 -0.00018 0.00040 0.07794 D72 -3.12284 -0.00000 0.00057 -0.00007 0.00050 -3.12234 D73 -3.06801 -0.00000 0.00033 -0.00016 0.00017 -3.06784 D74 0.01480 -0.00000 0.00032 -0.00006 0.00027 0.01507 D75 0.00382 -0.00000 -0.00008 -0.00027 -0.00035 0.00347 D76 3.13525 -0.00000 0.00004 -0.00017 -0.00013 3.13511 D77 -3.13017 -0.00000 -0.00042 -0.00006 -0.00048 -3.13065 D78 0.00126 -0.00000 -0.00030 0.00004 -0.00026 0.00100 D79 -3.08071 -0.00000 -0.00362 0.00003 -0.00359 -3.08430 D80 0.06111 -0.00000 -0.00350 0.00001 -0.00349 0.05762 D81 0.07161 -0.00000 -0.00374 -0.00007 -0.00381 0.06780 D82 -3.06975 -0.00000 -0.00362 -0.00010 -0.00372 -3.07347 D83 -3.13883 -0.00000 0.00000 -0.00002 -0.00002 -3.13884 D84 0.00795 -0.00000 -0.00027 -0.00003 -0.00030 0.00766 D85 0.00254 -0.00000 -0.00011 -0.00000 -0.00011 0.00242 D86 -3.13387 -0.00000 -0.00039 -0.00001 -0.00039 -3.13426 D87 3.13907 0.00000 -0.00001 0.00002 0.00002 3.13908 D88 -0.00122 0.00000 -0.00004 0.00002 -0.00002 -0.00124 D89 -0.00230 0.00000 0.00011 0.00000 0.00011 -0.00219 D90 3.14060 0.00000 0.00008 0.00000 0.00008 3.14067 D91 -0.00086 0.00000 0.00004 -0.00000 0.00004 -0.00082 D92 -3.14084 -0.00000 -0.00005 -0.00000 -0.00005 -3.14088 D93 3.13566 0.00000 0.00031 0.00000 0.00031 3.13598 D94 -0.00432 0.00000 0.00022 0.00000 0.00023 -0.00409 D95 -0.00108 0.00000 0.00003 0.00001 0.00004 -0.00105 D96 3.14098 0.00000 -0.00002 0.00001 -0.00001 3.14097 D97 3.13890 0.00000 0.00012 0.00000 0.00012 3.13903 D98 -0.00222 0.00000 0.00007 0.00001 0.00008 -0.00214 D99 0.00131 -0.00000 -0.00003 -0.00000 -0.00004 0.00127 D100 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D101 -3.14075 -0.00000 0.00001 -0.00001 0.00000 -3.14074 D102 0.00012 -0.00000 0.00005 -0.00001 0.00004 0.00016 D103 0.00040 -0.00000 -0.00004 0.00000 -0.00003 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14047 -0.00000 -0.00007 0.00000 -0.00007 -3.14054 D106 -0.00020 -0.00000 -0.00004 0.00000 -0.00003 -0.00024 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.013841 0.000006 NO RMS Displacement 0.002210 0.000004 NO Predicted change in Energy=-2.501536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190326 5.354135 7.722030 2 9 0 -0.345467 7.429082 1.437818 3 9 0 2.935847 10.161287 4.811876 4 8 0 2.706769 5.928544 5.037444 5 1 0 1.760460 5.737422 4.980855 6 7 0 5.192162 6.072481 1.649835 7 7 0 4.919031 8.139516 2.529610 8 7 0 4.746723 7.191476 3.478615 9 7 0 1.871797 7.726698 8.747198 10 7 0 -0.085916 9.145852 15.956706 11 6 0 5.184003 7.417853 1.455470 12 6 0 4.909043 5.969409 2.936018 13 6 0 4.399913 7.547646 4.832079 14 6 0 2.895307 7.320901 5.129586 15 6 0 2.003532 8.103094 4.110194 16 6 0 1.188440 7.401855 3.215638 17 6 0 0.434116 8.117032 2.296829 18 6 0 0.418358 9.513175 2.280289 19 6 0 1.253004 10.205585 3.142451 20 6 0 2.035744 9.495607 4.013927 21 6 0 2.542508 7.843314 6.467504 22 6 0 2.192160 7.121812 7.591972 23 6 0 1.765536 5.502239 9.344115 24 6 0 1.638476 6.848974 9.728892 25 6 0 1.271269 7.318990 11.073832 26 6 0 1.087097 6.426658 12.139078 27 6 0 0.738020 6.892103 13.397256 28 6 0 0.568550 8.267600 13.606733 29 6 0 0.752526 9.169375 12.548468 30 6 0 1.100994 8.693448 11.295250 31 6 0 0.207742 8.751804 14.902869 32 1 0 5.385002 7.880406 0.498396 33 1 0 4.813727 5.058836 3.509365 34 1 0 1.163164 6.319263 3.178186 35 1 0 -0.290574 10.011490 1.618735 36 1 0 2.552762 8.921142 6.593374 37 1 0 1.618723 4.619182 9.951429 38 1 0 1.218415 5.359258 11.999799 39 1 0 0.597605 6.196874 14.217460 40 1 0 0.621280 10.233203 12.713491 41 1 0 1.244475 9.382898 10.471036 42 1 0 4.654897 8.595713 4.972835 43 1 0 4.977454 6.932765 5.526454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087100 0.000000 3 F 5.668642 5.442080 0.000000 4 O 2.793503 4.952280 4.244935 0.000000 5 H 2.801024 4.455307 4.580466 0.967073 0.000000 6 N 6.811651 5.705318 5.639840 4.204021 4.794219 7 N 6.493489 5.423253 3.637213 4.008957 4.664250 8 N 5.283707 5.491057 3.725135 2.861181 3.645375 9 N 2.604129 7.644075 4.748282 4.206282 4.260863 10 N 9.347100 14.622338 11.591781 11.720940 11.640266 11 C 7.245054 5.529510 4.883247 4.602746 5.193538 12 C 5.538583 5.655540 4.998419 3.044286 3.761483 13 C 4.248010 5.835555 2.995833 2.351682 3.204022 14 C 3.329555 4.913601 2.858387 1.408082 1.953818 15 C 4.542800 3.621282 2.365952 2.466375 2.532497 16 C 5.050198 2.348246 3.635364 2.791943 2.492697 17 C 6.336456 1.348676 4.094276 4.179163 3.824360 18 C 7.074605 2.374159 3.628600 5.068364 4.832247 19 C 6.737038 3.629029 2.370844 4.898726 4.858160 20 C 5.561089 4.071490 1.374786 3.771180 3.890332 21 C 2.809606 5.814614 2.875555 2.395496 2.693790 22 C 1.772456 6.663902 4.185739 2.866064 2.986776 23 C 1.683312 8.407057 6.604358 4.428890 4.369597 24 C 2.562533 8.544850 6.068906 4.898787 4.877938 25 C 3.992480 9.771322 7.075419 6.358615 6.313876 26 C 4.677364 10.843158 8.429307 7.301004 7.222785 27 C 6.056626 12.020418 9.445991 8.642388 8.556546 28 C 6.763739 12.231968 9.302669 9.136513 9.067978 29 C 6.318055 11.299591 8.099729 8.410560 8.370364 30 C 5.010544 10.042900 6.896040 7.027328 7.003182 31 C 8.187750 13.541169 10.547859 10.561370 10.485409 32 H 8.292701 5.824473 5.459569 5.620112 6.149969 33 H 4.971517 6.043729 5.590883 2.744210 3.456617 34 H 4.757421 2.556667 4.535691 2.447901 1.986182 35 H 8.068211 2.589319 4.541848 6.110817 5.811906 36 H 3.758825 6.099651 2.204189 3.376431 3.655685 37 H 2.416010 9.177971 7.672336 5.200530 5.096779 38 H 4.386792 10.875907 8.813358 7.142385 7.049992 39 H 6.740740 12.873500 10.471339 9.423018 9.320848 40 H 7.154151 11.659267 8.233948 9.044393 9.016841 41 H 4.968158 9.377864 5.957576 6.602635 6.610433 42 H 4.913249 6.233861 2.330679 3.303509 4.067881 43 H 3.883389 6.730288 3.886147 2.530534 3.474992 6 7 8 9 10 6 N 0.000000 7 N 2.263015 0.000000 8 N 2.189750 1.352435 0.000000 9 N 8.008359 6.936458 6.025747 0.000000 10 N 15.556036 14.364857 13.523192 7.604186 0.000000 11 C 1.359364 1.320903 2.082205 8.014698 15.525587 12 C 1.321002 2.207856 1.346925 6.788427 14.303066 13 C 3.595893 2.433342 1.441873 4.663860 12.101002 14 C 4.352328 3.394917 2.483987 3.781450 11.377375 15 C 4.510445 3.316581 2.958891 4.654121 12.074477 16 C 4.499862 3.864206 3.574184 5.583069 12.922860 17 C 5.218984 4.491008 4.566382 6.620162 13.708433 18 C 5.918197 4.712235 5.055790 6.864758 13.690639 19 C 5.901475 4.252525 4.626437 6.159625 12.927524 20 C 5.222039 3.515042 3.597913 5.055667 12.134815 21 C 5.776370 4.608970 3.770532 2.379172 9.932279 22 C 6.738701 5.839439 4.842556 1.342783 8.902535 23 C 8.442090 7.958470 6.793018 2.305607 7.773683 24 C 8.860179 8.016058 6.988881 1.337371 6.858195 25 C 10.282943 9.326476 8.353584 2.437229 5.387191 26 C 11.269482 10.486157 9.432997 3.716277 4.831589 27 C 12.590197 11.710790 10.702278 4.858502 3.508424 28 C 13.006296 11.901502 11.008812 5.060248 2.592686 29 C 12.168866 10.899444 10.105835 4.217076 3.509933 30 C 10.800053 9.577092 8.754829 2.832192 4.831418 31 C 14.410626 13.254006 12.391551 6.458499 1.162790 32 H 2.152114 2.100023 3.124697 8.967105 16.446630 33 H 2.151404 3.234439 2.133914 6.573229 13.987369 34 H 4.316200 4.223803 3.700393 5.787653 13.146876 35 H 6.751085 5.610166 6.065145 7.791733 14.365535 36 H 6.286484 4.767006 4.184129 2.555262 9.730626 37 H 9.154125 8.852580 7.635338 3.342286 7.711024 38 H 11.109505 10.540819 9.403007 4.075671 5.629980 39 H 13.381727 12.611678 11.555397 5.821314 3.491224 40 H 12.673162 11.250138 10.561927 4.855701 3.492979 41 H 10.215512 8.838247 8.121700 2.471467 5.649664 42 H 4.206862 2.499446 2.052561 4.769344 11.975950 43 H 3.976727 3.231212 2.076972 4.544076 11.803628 11 12 13 14 15 11 C 0.000000 12 C 2.089405 0.000000 13 C 3.468880 2.518947 0.000000 14 C 4.329741 3.270077 1.550407 0.000000 15 C 4.199108 3.791213 2.563647 1.564049 0.000000 16 C 4.366116 3.996621 3.598291 2.565764 1.398693 17 C 4.874235 5.004580 4.741227 3.836117 2.398239 18 C 5.270871 5.757996 5.121300 4.365757 2.801724 19 C 5.105889 5.599502 4.452248 3.868755 2.433163 20 C 4.557883 4.674591 3.170681 2.590924 1.396208 21 C 5.681461 4.645794 2.492386 1.478989 2.432055 22 C 6.833405 5.512476 3.559848 2.568540 3.622330 23 C 8.808304 7.152873 5.610892 4.727174 5.849361 24 C 9.019084 7.590347 5.665020 4.791237 5.768522 25 C 10.384226 9.015475 6.985713 6.162108 7.045800 26 C 11.485060 9.975604 8.100840 7.293990 8.253077 27 C 12.753408 11.299836 9.338172 8.555240 9.450796 28 C 13.026038 11.746732 9.601679 8.841497 9.605753 29 C 12.073128 10.950598 8.687698 7.940288 8.596885 30 C 10.729369 9.581147 7.346312 6.566495 7.265543 31 C 14.400526 13.154827 10.974749 10.236580 10.960271 32 H 1.081826 3.133760 4.456673 5.287678 4.952677 33 H 3.149690 1.080257 2.848682 3.379702 4.186371 34 H 4.510188 3.769968 3.836774 2.794916 2.181034 35 H 6.060083 6.716373 6.196513 5.451163 3.887449 36 H 5.965012 5.257475 2.898383 2.195629 2.671525 37 H 9.629387 7.865450 6.520634 5.672665 6.812177 38 H 11.451924 9.805363 8.141694 7.338926 8.389930 39 H 13.615955 12.079370 10.216042 9.440992 10.381096 40 H 12.469469 11.496252 9.143683 8.436132 8.970212 41 H 10.033031 9.047511 6.717349 5.958873 6.532563 42 H 3.746887 3.333269 1.087783 2.178502 2.831353 43 H 4.104983 2.764614 1.092607 2.154876 3.495666 16 17 18 19 20 16 C 0.000000 17 C 1.387333 0.000000 18 C 2.434251 1.396330 0.000000 19 C 2.805428 2.397437 1.385420 0.000000 20 C 2.395618 2.722886 2.371023 1.369752 0.000000 21 C 3.550073 4.681321 4.983294 4.277747 3.001153 22 C 4.498686 5.667426 6.089250 5.494534 4.296716 23 C 6.442035 7.633745 8.234084 7.800307 6.665651 24 C 6.552151 7.635051 8.004270 7.402474 6.310571 25 C 7.859068 8.852880 9.103203 8.440354 7.427270 26 C 8.977142 10.007678 10.352272 9.759463 8.737074 27 C 10.204316 11.171942 11.426249 10.789133 9.823909 28 C 10.445508 11.311705 11.395716 10.664214 9.781748 29 C 9.508725 10.310427 10.279366 9.476147 8.636635 30 C 8.182664 9.041490 9.077856 8.293238 7.384773 31 C 11.805741 12.624042 12.647276 11.895945 11.066341 32 H 5.022305 5.272724 5.523462 5.428709 5.117163 33 H 4.326513 5.477572 6.377384 6.269162 5.258964 34 H 1.083534 2.130792 3.400298 3.887524 3.398384 35 H 3.398202 2.138681 1.090209 2.177617 3.378585 36 H 3.946988 4.857525 4.848597 3.904873 2.692743 37 H 7.300636 8.498891 9.178150 8.814977 7.694631 38 H 9.018569 10.117710 10.600189 10.096568 9.030590 39 H 11.083373 12.075396 12.390563 11.796404 10.819518 40 H 9.927105 10.631089 10.459987 9.591905 8.844612 41 H 7.521201 8.311242 8.233333 7.374622 6.506386 42 H 4.065632 5.020472 5.102922 4.185077 2.930746 43 H 4.462796 5.698674 6.162911 5.501486 4.184442 21 22 23 24 25 21 C 0.000000 22 C 1.381209 0.000000 23 C 3.789355 2.423846 0.000000 24 C 3.527412 2.224282 1.406376 0.000000 25 C 4.807206 3.606975 2.556718 1.471266 0.000000 26 C 6.024276 4.730812 3.021034 2.508261 1.401758 27 C 7.223742 5.989041 4.406298 3.777510 2.421752 28 C 7.419240 6.334532 5.220145 4.265548 2.794505 29 C 6.476155 5.552649 4.974128 3.757549 2.422306 30 C 5.109581 4.168327 3.798994 2.478800 1.402552 31 C 8.799538 7.748807 6.624662 5.695420 4.224402 32 H 6.611459 7.815915 9.849008 10.015106 11.361243 33 H 4.654282 5.272207 6.597908 7.208975 8.653235 34 H 3.878780 4.602654 6.248925 6.589253 7.959420 35 H 6.019792 7.084756 9.178367 8.916130 9.954284 36 H 1.085201 2.089215 4.458161 3.867979 4.927841 37 H 4.835922 3.486979 1.081745 2.240956 2.944398 38 H 6.207258 4.846000 2.715224 2.748222 2.168123 39 H 8.158139 6.877151 5.059256 4.653590 3.405197 40 H 6.958091 6.195028 5.919800 4.625529 3.406405 41 H 4.481459 3.781485 4.074429 2.669604 2.150301 42 H 2.694870 3.885529 6.084906 5.896606 7.092329 43 H 2.764713 3.472746 5.190122 5.368079 6.682693 26 27 28 29 30 26 C 0.000000 27 C 1.386183 0.000000 28 C 2.410803 1.401640 0.000000 29 C 2.793213 2.430354 1.402488 0.000000 30 C 2.418797 2.791957 2.409938 1.385096 0.000000 31 C 3.717272 2.450827 1.429897 2.452420 3.717018 32 H 12.493633 13.745973 13.970563 12.974031 11.644132 33 H 9.498982 10.850928 11.413787 10.728246 9.360277 34 H 8.961858 10.243939 10.625637 9.802751 8.457383 35 H 11.199403 12.227924 12.144601 11.011642 9.864513 36 H 6.255035 7.328239 7.317883 6.226203 4.926165 37 H 2.887110 4.220845 5.270206 5.310289 4.321289 38 H 1.084428 2.129149 3.385707 3.877510 3.409838 39 H 2.147574 1.084341 2.159106 3.412521 3.876286 40 H 3.877721 3.412347 2.159689 1.084521 2.147645 41 H 3.398013 3.875993 3.396080 2.145537 1.084092 42 H 8.293916 9.445373 9.557724 8.540948 7.253461 43 H 7.688812 8.940021 9.301136 8.494770 7.169795 31 32 33 34 35 31 C 0.000000 32 H 15.331412 0.000000 33 H 12.832188 4.165759 0.000000 34 H 12.012422 5.238545 3.876205 0.000000 35 H 13.353028 6.165131 7.359154 4.263540 0.000000 36 H 8.635711 6.800991 5.435116 4.512678 5.832705 37 H 6.601984 10.685517 7.204272 6.998187 10.107234 38 H 4.578061 12.489952 9.225183 8.873867 11.475487 39 H 2.673845 14.627582 11.564347 11.054429 13.193484 40 H 2.675618 13.320557 11.360749 10.321560 11.134372 41 H 4.595024 10.902063 8.938788 7.910634 9.006372 42 H 10.881504 4.589697 3.830988 4.538192 6.141017 43 H 10.675965 5.132785 2.758090 4.521013 7.245753 36 37 38 39 40 36 H 0.000000 37 H 5.536769 0.000000 38 H 6.610365 2.214448 0.000000 39 H 8.328923 4.661633 2.450515 0.000000 40 H 6.550416 6.335701 4.961981 4.307485 0.000000 41 H 4.118384 4.806562 4.304355 4.960331 2.477901 42 H 2.674140 7.058154 8.465357 10.376856 8.880833 43 H 3.312265 6.017818 7.649215 9.760031 9.028989 41 42 43 41 H 0.000000 42 H 6.517734 0.000000 43 H 6.662370 1.782115 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): 0.3148848 0.0583628 0.0551990 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 2801.6168186628 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.003063 -0.001692 0.000940 Rot= 1.000000 0.000029 -0.000009 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 363 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1965. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2591 1220. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738009 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 0.000009343 -0.000010146 0.000016439 2 9 0.000001113 0.000000072 -0.000000230 3 9 0.000008893 0.000002000 0.000010981 4 8 -0.000009781 -0.000019777 -0.000012129 5 1 0.000003112 0.000001673 0.000001322 6 7 0.000017384 -0.000002330 0.000003574 7 7 0.000010181 -0.000009172 -0.000007687 8 7 -0.000002474 -0.000005768 0.000007078 9 7 0.000007784 -0.000004512 -0.000010838 10 7 0.000001576 0.000001791 0.000004369 11 6 -0.000019282 0.000016365 -0.000011250 12 6 -0.000012685 -0.000001254 -0.000003502 13 6 -0.000004023 -0.000009035 0.000007259 14 6 -0.000006122 0.000041461 -0.000007773 15 6 0.000014265 -0.000029761 0.000013596 16 6 -0.000000067 0.000011150 -0.000006249 17 6 -0.000007314 -0.000001246 -0.000004916 18 6 -0.000000927 0.000000082 0.000004244 19 6 0.000007839 0.000004920 0.000011769 20 6 -0.000014093 0.000002262 -0.000025477 21 6 -0.000005398 -0.000008816 0.000001718 22 6 -0.000006277 0.000019257 0.000006217 23 6 -0.000009157 0.000003239 -0.000016042 24 6 0.000004658 -0.000002561 0.000014619 25 6 0.000000576 0.000002168 0.000001099 26 6 0.000003798 -0.000003818 -0.000008512 27 6 -0.000000614 0.000004216 0.000008765 28 6 0.000002067 -0.000002924 -0.000000284 29 6 0.000000793 0.000005473 0.000001767 30 6 0.000002742 -0.000004313 -0.000002189 31 6 0.000003923 -0.000002457 -0.000003973 32 1 -0.000000452 -0.000001495 -0.000001993 33 1 -0.000002860 0.000002273 0.000003012 34 1 -0.000000302 0.000000244 0.000009247 35 1 -0.000002692 -0.000002115 -0.000000856 36 1 -0.000002544 0.000001473 -0.000002470 37 1 0.000000274 -0.000001048 -0.000000188 38 1 -0.000000299 0.000001188 0.000000553 39 1 0.000001637 0.000000425 -0.000001099 40 1 0.000002197 -0.000001340 -0.000000104 41 1 0.000001212 0.000000491 0.000000173 42 1 0.000002596 -0.000000240 -0.000000653 43 1 -0.000000598 0.000001906 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041461 RMS 0.000008515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021960 RMS 0.000004149 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= -2.12D-08 DEPred=-2.50D-08 R= 8.49D-01 Trust test= 8.49D-01 RLast= 7.55D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00026 0.00285 0.00532 0.00921 0.01178 Eigenvalues --- 0.01239 0.01489 0.01562 0.01705 0.01785 Eigenvalues --- 0.01805 0.01855 0.02006 0.02053 0.02064 Eigenvalues --- 0.02068 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02176 0.02199 0.02202 0.02206 0.02262 Eigenvalues --- 0.02291 0.02353 0.02378 0.02437 0.02485 Eigenvalues --- 0.02512 0.02599 0.03387 0.03985 0.04582 Eigenvalues --- 0.05517 0.06539 0.06635 0.07012 0.07473 Eigenvalues --- 0.07966 0.08459 0.09441 0.11955 0.12972 Eigenvalues --- 0.15565 0.15848 0.15969 0.15998 0.16002 Eigenvalues --- 0.16004 0.16005 0.16013 0.16074 0.16125 Eigenvalues --- 0.16446 0.17804 0.20041 0.22041 0.22247 Eigenvalues --- 0.22725 0.23006 0.23600 0.23725 0.23812 Eigenvalues --- 0.23904 0.23985 0.24214 0.24917 0.24945 Eigenvalues --- 0.25034 0.25082 0.25525 0.25839 0.26285 Eigenvalues --- 0.27420 0.28131 0.31645 0.32922 0.34360 Eigenvalues --- 0.34684 0.34864 0.34968 0.35215 0.35318 Eigenvalues --- 0.35362 0.35438 0.35453 0.35526 0.35716 Eigenvalues --- 0.35806 0.35914 0.36465 0.37366 0.38728 Eigenvalues --- 0.39776 0.41047 0.41543 0.41676 0.42361 Eigenvalues --- 0.43605 0.44296 0.44998 0.45496 0.46073 Eigenvalues --- 0.46431 0.46672 0.46793 0.46960 0.48539 Eigenvalues --- 0.48922 0.50170 0.51531 0.52029 0.52205 Eigenvalues --- 0.53790 0.54248 0.54919 0.55561 0.56976 Eigenvalues --- 0.60312 0.66460 1.26598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.22927171D-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: 0.81867 0.45387 -0.27254 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027229 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34946 0.00001 -0.00000 0.00004 0.00004 3.34950 R2 3.18100 -0.00001 0.00001 -0.00002 -0.00001 3.18098 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00001 2.54862 R4 2.59797 0.00001 -0.00001 0.00005 0.00005 2.59802 R5 1.82750 -0.00000 0.00000 -0.00001 -0.00001 1.82749 R6 2.66089 0.00002 -0.00001 0.00004 0.00003 2.66092 R7 2.56883 0.00001 -0.00000 0.00001 0.00001 2.56884 R8 2.49633 0.00001 -0.00000 -0.00000 -0.00001 2.49633 R9 2.55573 0.00001 -0.00000 0.00001 0.00001 2.55574 R10 2.49614 -0.00000 0.00000 -0.00001 -0.00001 2.49614 R11 2.54532 -0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72474 0.00000 -0.00000 0.00000 -0.00000 2.72474 R13 2.53749 -0.00001 -0.00000 -0.00001 -0.00002 2.53747 R14 2.52726 0.00001 0.00000 0.00000 0.00000 2.52727 R15 2.19735 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 -0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92985 -0.00000 -0.00001 -0.00001 -0.00002 2.92983 R19 2.05561 0.00000 -0.00000 -0.00000 -0.00000 2.05561 R20 2.06473 -0.00000 -0.00000 -0.00001 -0.00001 2.06472 R21 2.95562 -0.00002 0.00003 -0.00007 -0.00004 2.95558 R22 2.79488 0.00000 -0.00000 0.00002 0.00002 2.79490 R23 2.64315 -0.00001 0.00000 -0.00001 -0.00001 2.64314 R24 2.63845 0.00000 -0.00000 0.00001 0.00000 2.63845 R25 2.62168 0.00000 -0.00000 -0.00000 -0.00000 2.62168 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63868 0.00000 0.00000 0.00001 0.00001 2.63870 R28 2.61806 0.00001 -0.00001 0.00002 0.00001 2.61808 R29 2.06020 0.00000 -0.00000 0.00000 -0.00000 2.06020 R30 2.58846 -0.00001 -0.00000 -0.00002 -0.00002 2.58844 R31 2.61011 0.00000 0.00001 -0.00001 -0.00000 2.61011 R32 2.05073 0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65767 -0.00000 -0.00000 0.00000 -0.00000 2.65766 R34 2.04420 0.00000 -0.00000 -0.00000 -0.00000 2.04420 R35 2.78029 -0.00000 0.00001 -0.00000 0.00001 2.78029 R36 2.64894 -0.00000 0.00000 -0.00000 -0.00000 2.64894 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61951 0.00001 -0.00000 0.00001 0.00000 2.61951 R39 2.04927 -0.00000 -0.00000 -0.00001 -0.00001 2.04926 R40 2.64871 -0.00000 0.00000 -0.00000 0.00000 2.64872 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00001 0.00001 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00001 -0.00001 2.70210 R44 2.61745 0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55402 0.00000 0.00000 -0.00000 -0.00000 1.55402 A2 1.90739 -0.00000 0.00001 -0.00000 0.00000 1.90739 A3 1.78764 0.00000 -0.00000 0.00001 0.00001 1.78765 A4 1.78564 0.00001 -0.00000 0.00002 0.00001 1.78565 A5 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A6 2.11316 0.00000 -0.00000 -0.00000 -0.00001 2.11316 A7 2.25396 0.00000 0.00000 0.00002 0.00002 2.25398 A8 1.95788 0.00000 0.00000 0.00001 0.00001 1.95790 A9 2.01048 -0.00001 0.00001 -0.00002 -0.00001 2.01046 A10 2.15142 0.00000 -0.00000 0.00001 0.00001 2.15143 A11 2.12126 0.00001 -0.00001 0.00001 0.00001 2.12127 A12 1.92544 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21610 0.00000 -0.00001 0.00003 0.00002 2.21612 A14 2.14164 -0.00001 0.00000 -0.00003 -0.00002 2.14162 A15 1.95780 -0.00000 -0.00000 -0.00000 -0.00000 1.95780 A16 1.87872 -0.00000 0.00000 -0.00001 -0.00001 1.87871 A17 1.90752 0.00000 -0.00000 0.00003 0.00003 1.90755 A18 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92151 A19 1.88464 0.00000 -0.00000 -0.00000 -0.00001 1.88464 A20 1.91355 -0.00000 0.00000 -0.00001 -0.00001 1.91354 A21 1.83589 0.00000 0.00001 -0.00004 -0.00003 1.83586 A22 1.95576 -0.00001 -0.00001 -0.00001 -0.00001 1.95575 A23 1.95685 0.00000 0.00001 0.00001 0.00002 1.95687 A24 1.93384 0.00000 0.00000 0.00003 0.00003 1.93387 A25 1.93202 -0.00000 0.00002 0.00000 0.00003 1.93205 A26 1.85140 0.00000 -0.00004 0.00001 -0.00003 1.85137 A27 2.09253 0.00001 -0.00001 0.00003 0.00002 2.09255 A28 2.13007 -0.00000 0.00000 -0.00001 -0.00001 2.13005 A29 2.05938 -0.00000 0.00001 -0.00002 -0.00001 2.05937 A30 2.07371 0.00000 -0.00000 0.00001 0.00000 2.07371 A31 2.13722 -0.00001 0.00000 -0.00005 -0.00005 2.13717 A32 2.07086 0.00001 -0.00000 0.00005 0.00005 2.07091 A33 2.06368 0.00000 0.00000 0.00000 0.00001 2.06368 A34 2.08973 0.00000 -0.00000 0.00001 0.00000 2.08974 A35 2.12871 -0.00000 -0.00000 -0.00001 -0.00001 2.12870 A36 2.07778 0.00000 -0.00000 0.00003 0.00002 2.07780 A37 2.06184 -0.00001 0.00000 -0.00004 -0.00003 2.06181 A38 2.14235 0.00000 -0.00000 0.00001 0.00001 2.14236 A39 2.07276 -0.00001 0.00001 -0.00005 -0.00004 2.07272 A40 2.04655 -0.00001 0.00001 -0.00005 -0.00003 2.04652 A41 2.08569 0.00000 0.00000 -0.00001 -0.00000 2.08568 A42 2.15033 0.00001 -0.00001 0.00005 0.00004 2.15037 A43 2.22996 0.00001 0.00001 0.00002 0.00003 2.22999 A44 2.04148 -0.00001 -0.00000 -0.00004 -0.00004 2.04144 A45 2.01174 -0.00001 -0.00000 0.00002 0.00001 2.01175 A46 1.96696 -0.00000 -0.00000 -0.00001 -0.00001 1.96695 A47 2.19071 0.00000 0.00000 -0.00001 -0.00001 2.19070 A48 2.12423 -0.00000 -0.00000 0.00002 0.00001 2.12424 A49 1.95055 0.00000 -0.00000 0.00001 0.00001 1.95056 A50 2.09835 -0.00000 -0.00001 -0.00001 -0.00002 2.09834 A51 2.23425 -0.00000 0.00001 -0.00001 0.00001 2.23426 A52 1.99531 -0.00000 0.00000 -0.00001 -0.00001 1.99531 A53 2.10006 0.00000 -0.00001 0.00001 -0.00000 2.10006 A54 2.18777 0.00000 0.00001 -0.00000 0.00001 2.18778 A55 2.12247 -0.00000 0.00001 -0.00000 0.00001 2.12248 A56 2.08022 -0.00000 -0.00000 -0.00001 -0.00001 2.08021 A57 2.08049 0.00000 -0.00001 0.00001 0.00000 2.08049 A58 2.10493 -0.00000 0.00000 -0.00001 -0.00000 2.10493 A59 2.10956 0.00000 0.00000 0.00001 0.00001 2.10957 A60 2.06869 0.00000 -0.00001 -0.00000 -0.00001 2.06868 A61 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09889 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A63 2.09496 0.00000 -0.00000 0.00001 0.00000 2.09497 A64 2.09712 0.00000 -0.00000 0.00001 0.00000 2.09712 A65 2.09242 -0.00000 0.00000 -0.00001 -0.00001 2.09242 A66 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08839 -0.00000 0.00000 -0.00001 -0.00001 2.08838 A68 2.09442 0.00000 -0.00000 0.00001 0.00000 2.09443 A69 2.10038 0.00000 -0.00000 0.00000 0.00000 2.10038 A70 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07960 A72 2.09748 -0.00000 -0.00000 0.00000 -0.00000 2.09748 A73 3.14188 0.00000 -0.00000 0.00000 0.00000 3.14188 A74 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 -0.00687 0.00001 0.00007 0.00010 0.00017 -0.00669 D2 3.08062 0.00000 0.00005 0.00002 0.00007 3.08068 D3 0.00188 -0.00001 -0.00006 -0.00011 -0.00017 0.00172 D4 3.13666 -0.00000 0.00002 -0.00000 0.00002 3.13668 D5 -2.88359 -0.00000 0.00003 -0.00026 -0.00023 -2.88382 D6 -0.78106 -0.00000 0.00004 -0.00026 -0.00022 -0.78128 D7 1.29866 0.00000 -0.00001 -0.00025 -0.00026 1.29840 D8 0.00197 0.00001 0.00006 0.00011 0.00016 0.00213 D9 3.13609 0.00000 0.00000 0.00001 0.00001 3.13610 D10 -0.00432 -0.00001 -0.00004 -0.00009 -0.00013 -0.00445 D11 3.13907 -0.00000 -0.00001 -0.00003 -0.00004 3.13903 D12 -0.00381 0.00000 0.00002 0.00003 0.00004 -0.00377 D13 -3.11434 0.00000 0.00002 -0.00002 -0.00000 -3.11434 D14 0.00112 -0.00001 -0.00005 -0.00008 -0.00013 0.00099 D15 -3.13314 0.00000 0.00001 0.00001 0.00002 -3.13312 D16 0.00540 0.00000 0.00002 0.00004 0.00006 0.00545 D17 -3.13790 -0.00000 -0.00001 -0.00002 -0.00002 -3.13793 D18 3.11268 0.00000 0.00002 0.00009 0.00011 3.11279 D19 -0.03062 -0.00000 -0.00001 0.00003 0.00003 -0.03059 D20 1.78165 -0.00000 0.00001 -0.00001 0.00001 1.78166 D21 -0.33475 -0.00000 0.00001 -0.00000 0.00001 -0.33474 D22 -2.41189 0.00000 0.00001 0.00000 0.00001 -2.41188 D23 -1.32224 -0.00000 0.00001 -0.00006 -0.00005 -1.32229 D24 2.84454 -0.00000 0.00001 -0.00005 -0.00004 2.84450 D25 0.76740 0.00000 0.00001 -0.00005 -0.00004 0.76736 D26 0.01011 -0.00000 -0.00006 -0.00007 -0.00013 0.00998 D27 -3.07971 -0.00000 -0.00004 0.00002 -0.00003 -3.07974 D28 -0.00881 -0.00000 0.00002 -0.00002 -0.00000 -0.00881 D29 -3.14100 0.00000 0.00002 0.00001 0.00003 -3.14097 D30 1.14103 -0.00000 0.00000 0.00009 0.00009 1.14112 D31 -0.97589 0.00000 0.00000 0.00010 0.00011 -0.97579 D32 -3.02492 0.00000 0.00004 0.00007 0.00011 -3.02480 D33 -3.05053 -0.00000 0.00001 0.00007 0.00008 -3.05045 D34 1.11573 0.00000 0.00001 0.00009 0.00009 1.11582 D35 -0.93329 0.00000 0.00004 0.00006 0.00010 -0.93319 D36 -0.96192 -0.00000 0.00001 0.00006 0.00007 -0.96186 D37 -3.07885 0.00000 0.00001 0.00007 0.00008 -3.07877 D38 1.15531 -0.00000 0.00004 0.00005 0.00009 1.15540 D39 -0.04210 0.00000 0.00004 0.00007 0.00011 -0.04199 D40 -3.12977 0.00000 0.00004 0.00008 0.00012 -3.12965 D41 2.00255 0.00000 0.00005 0.00004 0.00009 2.00264 D42 -1.08512 0.00000 0.00004 0.00005 0.00009 -1.08502 D43 -2.18284 -0.00000 0.00005 0.00006 0.00011 -2.18273 D44 1.01268 -0.00000 0.00005 0.00007 0.00012 1.01280 D45 0.11074 0.00001 -0.00005 0.00031 0.00025 0.11099 D46 -3.02661 0.00000 -0.00002 0.00023 0.00021 -3.02640 D47 -1.93342 0.00001 -0.00009 0.00035 0.00026 -1.93317 D48 1.21241 0.00000 -0.00005 0.00027 0.00022 1.21263 D49 2.25079 0.00000 -0.00008 0.00031 0.00023 2.25102 D50 -0.88656 0.00000 -0.00004 0.00023 0.00019 -0.88637 D51 -3.11139 -0.00000 0.00001 0.00002 0.00003 -3.11136 D52 -0.02736 0.00000 -0.00001 0.00009 0.00007 -0.02729 D53 -0.02155 -0.00000 0.00001 0.00001 0.00002 -0.02154 D54 3.06247 0.00000 -0.00001 0.00008 0.00006 3.06254 D55 0.05304 -0.00000 -0.00003 -0.00003 -0.00006 0.05298 D56 -3.12638 0.00000 0.00000 -0.00004 -0.00004 -3.12642 D57 -3.03561 -0.00000 -0.00003 -0.00002 -0.00005 -3.03566 D58 0.06815 0.00000 0.00000 -0.00003 -0.00003 0.06812 D59 3.13907 -0.00000 0.00001 -0.00000 0.00000 3.13908 D60 -0.05233 -0.00000 -0.00001 0.00001 -0.00000 -0.05233 D61 0.05283 -0.00000 0.00003 -0.00006 -0.00004 0.05279 D62 -3.13857 -0.00000 0.00000 -0.00005 -0.00005 -3.13861 D63 -3.10967 0.00000 -0.00001 0.00001 -0.00000 -3.10968 D64 0.08327 0.00000 -0.00000 -0.00002 -0.00002 0.08325 D65 0.08245 0.00000 0.00001 -0.00001 0.00000 0.08245 D66 -3.00779 0.00000 0.00002 -0.00003 -0.00001 -3.00780 D67 -0.03631 -0.00000 -0.00000 -0.00001 -0.00002 -0.03633 D68 3.05144 0.00000 -0.00001 0.00001 -0.00000 3.05144 D69 3.06424 0.00000 0.00003 0.00002 0.00005 3.06429 D70 -0.03872 -0.00000 -0.00000 0.00003 0.00003 -0.03869 D71 0.07794 0.00000 0.00011 0.00000 0.00011 0.07805 D72 -3.12234 -0.00000 0.00009 -0.00010 -0.00000 -3.12234 D73 -3.06784 0.00000 0.00008 0.00008 0.00015 -3.06769 D74 0.01507 -0.00000 0.00005 -0.00002 0.00003 0.01510 D75 0.00347 0.00001 0.00004 0.00010 0.00014 0.00361 D76 3.13511 0.00000 0.00004 0.00007 0.00010 3.13522 D77 -3.13065 -0.00000 -0.00005 -0.00002 -0.00007 -3.13071 D78 0.00100 -0.00000 -0.00005 -0.00005 -0.00010 0.00089 D79 -3.08430 -0.00000 -0.00051 -0.00002 -0.00053 -3.08483 D80 0.05762 -0.00000 -0.00049 -0.00003 -0.00052 0.05710 D81 0.06780 0.00000 -0.00051 0.00001 -0.00050 0.06730 D82 -3.07347 0.00000 -0.00049 0.00000 -0.00048 -3.07395 D83 -3.13884 -0.00000 0.00000 -0.00002 -0.00001 -3.13886 D84 0.00766 -0.00000 -0.00003 -0.00002 -0.00006 0.00760 D85 0.00242 -0.00000 -0.00002 -0.00001 -0.00002 0.00240 D86 -3.13426 -0.00000 -0.00005 -0.00002 -0.00007 -3.13433 D87 3.13908 0.00000 -0.00000 0.00002 0.00001 3.13909 D88 -0.00124 0.00000 -0.00001 0.00001 0.00000 -0.00123 D89 -0.00219 0.00000 0.00001 0.00001 0.00002 -0.00217 D90 3.14067 0.00000 0.00001 0.00000 0.00001 3.14069 D91 -0.00082 0.00000 0.00001 0.00000 0.00001 -0.00081 D92 -3.14088 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D93 3.13598 0.00000 0.00004 0.00001 0.00005 3.13603 D94 -0.00409 0.00000 0.00003 0.00001 0.00004 -0.00405 D95 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D96 3.14097 0.00000 -0.00000 0.00001 0.00001 3.14098 D97 3.13903 0.00000 0.00002 0.00001 0.00003 3.13905 D98 -0.00214 0.00000 0.00001 0.00001 0.00002 -0.00212 D99 0.00127 -0.00000 -0.00000 -0.00001 -0.00001 0.00126 D100 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D101 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14075 D102 0.00016 -0.00000 0.00001 -0.00001 -0.00000 0.00016 D103 0.00036 0.00000 -0.00001 0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D106 -0.00024 0.00000 -0.00001 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001390 0.000006 NO RMS Displacement 0.000272 0.000004 NO Predicted change in Energy=-1.531289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190947 5.354055 7.722248 2 9 0 -0.345629 7.429073 1.437876 3 9 0 2.935923 10.161142 4.811826 4 8 0 2.706720 5.928446 5.037369 5 1 0 1.760412 5.737295 4.980954 6 7 0 5.192251 6.072748 1.649725 7 7 0 4.919014 8.139672 2.529709 8 7 0 4.746659 7.191524 3.478602 9 7 0 1.871759 7.726626 8.747193 10 7 0 -0.086111 9.145987 15.956605 11 6 0 5.183982 7.418144 1.455481 12 6 0 4.909005 5.969521 2.935864 13 6 0 4.399842 7.547556 4.832099 14 6 0 2.895235 7.320822 5.129555 15 6 0 2.003475 8.103002 4.110172 16 6 0 1.188314 7.401793 3.215664 17 6 0 0.434028 8.116990 2.296841 18 6 0 0.418383 9.513142 2.280255 19 6 0 1.253098 10.205541 3.142371 20 6 0 2.035768 9.495511 4.013851 21 6 0 2.542357 7.843230 6.467465 22 6 0 2.192214 7.121739 7.592005 23 6 0 1.765966 5.502194 9.344272 24 6 0 1.638641 6.848926 9.728961 25 6 0 1.271335 7.318971 11.073868 26 6 0 1.086754 6.426643 12.139045 27 6 0 0.737607 6.892132 13.397190 28 6 0 0.568469 8.267667 13.606694 29 6 0 0.752834 9.169438 12.548489 30 6 0 1.101371 8.693465 11.295310 31 6 0 0.207600 8.751906 14.902794 32 1 0 5.385027 7.880810 0.498472 33 1 0 4.813679 5.058894 3.509119 34 1 0 1.162955 6.319202 3.178323 35 1 0 -0.290524 10.011462 1.618679 36 1 0 2.552409 8.921070 6.593245 37 1 0 1.619408 4.619144 9.951657 38 1 0 1.217761 5.359213 11.999744 39 1 0 0.596870 6.196906 14.217338 40 1 0 0.621839 10.233292 12.713530 41 1 0 1.245155 9.382906 10.471143 42 1 0 4.654852 8.595600 4.972961 43 1 0 4.977346 6.932600 5.526434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087542 0.000000 3 F 5.668654 5.442088 0.000000 4 O 2.793658 4.952279 4.244893 0.000000 5 H 2.801236 4.455438 4.580486 0.967067 0.000000 6 N 6.811746 5.705490 5.639580 4.204143 4.794490 7 N 6.493418 5.423423 3.636901 4.009006 4.664417 8 N 5.283606 5.491119 3.724900 2.861201 3.645478 9 N 2.604129 7.644048 4.748309 4.206353 4.260797 10 N 9.347106 14.622197 11.591779 11.721015 11.640178 11 C 7.245073 5.529650 4.882915 4.602819 5.193750 12 C 5.538602 5.655567 4.998196 3.044351 3.761643 13 C 4.247779 5.835606 2.995713 2.351662 3.204027 14 C 3.329602 4.913595 2.858326 1.408100 1.953832 15 C 4.543011 3.621276 2.365949 2.466362 2.532570 16 C 5.050525 2.348246 3.635364 2.791938 2.492810 17 C 6.336846 1.348672 4.094287 4.179156 3.824488 18 C 7.074975 2.374165 3.628603 5.068353 4.832374 19 C 6.737340 3.629050 2.370855 4.898732 4.858289 20 C 5.561290 4.071470 1.374812 3.771169 3.890410 21 C 2.809619 5.814530 2.875544 2.395535 2.693717 22 C 1.772477 6.663963 4.185746 2.866152 2.986758 23 C 1.683305 8.407306 6.604367 4.429009 4.369650 24 C 2.562534 8.544940 6.068932 4.898889 4.877921 25 C 3.992485 9.771337 7.075448 6.358711 6.313833 26 C 4.677369 10.843044 8.429357 7.301116 7.222692 27 C 6.056636 12.020270 9.446030 8.642494 8.556448 28 C 6.763747 12.231883 9.302677 9.136597 9.067905 29 C 6.318063 11.299611 8.099711 8.410626 8.370329 30 C 5.010550 10.042983 6.896030 7.027397 7.003168 31 C 8.187753 13.541047 10.547859 10.561446 10.485323 32 H 8.292742 5.824686 5.459216 5.620199 6.150214 33 H 4.971549 6.043696 5.590702 2.744257 3.456727 34 H 4.757681 2.556716 4.535664 2.447846 1.986215 35 H 8.068624 2.589297 4.541866 6.110804 5.812033 36 H 3.758843 6.099386 2.204159 3.376441 3.655565 37 H 2.415991 9.178319 7.672341 5.200649 5.096865 38 H 4.386809 10.875733 8.813443 7.142527 7.049882 39 H 6.740747 12.873274 10.471390 9.423130 9.320722 40 H 7.154156 11.659331 8.233900 9.044439 9.016821 41 H 4.968158 9.378058 5.957535 6.602679 6.610457 42 H 4.912944 6.233974 2.330580 3.303495 4.067893 43 H 3.882966 6.730295 3.886072 2.530466 3.474905 6 7 8 9 10 6 N 0.000000 7 N 2.263008 0.000000 8 N 2.189750 1.352438 0.000000 9 N 8.008436 6.936389 6.025731 0.000000 10 N 15.556116 14.364731 13.523171 7.604174 0.000000 11 C 1.359370 1.320899 2.082217 8.014677 15.525525 12 C 1.320999 2.207853 1.346927 6.788508 14.303175 13 C 3.595898 2.433340 1.441872 4.663822 12.100966 14 C 4.352377 3.394908 2.483975 3.781467 11.377376 15 C 4.510435 3.316561 2.958839 4.654135 12.074442 16 C 4.500005 3.864340 3.574237 5.583048 12.922769 17 C 5.219039 4.491084 4.566380 6.620159 13.708338 18 C 5.918082 4.712146 5.055681 6.864782 13.690576 19 C 5.901262 4.252307 4.626263 6.159692 12.927519 20 C 5.221856 3.514838 3.597745 5.055728 12.134822 21 C 5.776432 4.608938 3.770540 2.379172 9.932260 22 C 6.738790 5.839389 4.842534 1.342773 8.902521 23 C 8.442216 7.958409 6.792970 2.305600 7.773698 24 C 8.860285 8.015990 6.988857 1.337373 6.858193 25 C 10.283050 9.326402 8.353573 2.437233 5.387186 26 C 11.269702 10.486183 9.433092 3.716295 4.831585 27 C 12.590400 11.710793 10.702360 4.858512 3.508416 28 C 13.006389 11.901396 11.008796 5.060241 2.592683 29 C 12.168853 10.899240 10.105722 4.217054 3.509934 30 C 10.800036 9.576892 8.754706 2.832168 4.831414 31 C 14.410707 13.253886 12.391529 6.458486 1.162792 32 H 2.152122 2.100024 3.124708 8.967064 16.446516 33 H 2.151410 3.234430 2.133902 6.573364 13.987573 34 H 4.316548 4.224073 3.700547 5.787535 13.146686 35 H 6.750944 5.610067 6.065028 7.791768 14.365478 36 H 6.286501 4.766941 4.184143 2.555284 9.730616 37 H 9.154248 8.852504 7.635265 3.342283 7.711064 38 H 11.109843 10.540958 9.403209 4.075714 5.629964 39 H 13.381997 12.611739 11.555538 5.821328 3.491217 40 H 12.673065 11.249852 10.561741 4.855666 3.492988 41 H 10.215387 8.837944 8.121472 2.471417 5.649663 42 H 4.206837 2.499427 2.052551 4.769230 11.975813 43 H 3.976733 3.231221 2.076987 4.544056 11.803650 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468886 2.518958 0.000000 14 C 4.329740 3.270101 1.550397 0.000000 15 C 4.199052 3.791154 2.563645 1.564028 0.000000 16 C 4.366220 3.996653 3.598336 2.565758 1.398687 17 C 4.874252 5.004537 4.741252 3.836104 2.398235 18 C 5.270693 5.757843 5.121274 4.365727 2.801715 19 C 5.105588 5.599300 4.452198 3.868736 2.433182 20 C 4.557626 4.674414 3.170631 2.590898 1.396209 21 C 5.681449 4.645860 2.492408 1.478999 2.432017 22 C 6.833407 5.512550 3.559778 2.568566 3.622383 23 C 8.808332 7.152956 5.610750 4.727208 5.849480 24 C 9.019086 7.590441 5.664942 4.791268 5.768587 25 C 10.384219 9.015585 6.985662 6.162135 7.045835 26 C 11.485159 9.975826 8.100892 7.294046 8.253082 27 C 12.753483 11.300049 9.338218 8.555286 9.450784 28 C 13.025998 11.746844 9.601640 8.841507 9.605742 29 C 12.072983 10.950607 8.687568 7.940267 8.596893 30 C 10.729231 9.581142 7.346163 6.566478 7.265579 31 C 14.400469 13.154934 10.974709 10.236581 10.960243 32 H 1.081825 3.133767 4.456677 5.287682 4.952640 33 H 3.149700 1.080255 2.848680 3.379728 4.186300 34 H 4.510490 3.770140 3.836831 2.794878 2.181000 35 H 6.059880 6.716201 6.196485 5.451133 3.887439 36 H 5.964945 5.257529 2.898479 2.195612 2.671369 37 H 9.629413 7.865515 6.520451 5.672695 6.812321 38 H 11.452143 9.805697 8.141844 7.339028 8.389939 39 H 13.616094 12.079647 10.216142 9.441052 10.381066 40 H 12.469236 11.496185 9.143491 8.436082 8.970218 41 H 10.032787 9.047399 6.717096 5.958819 6.532622 42 H 3.746872 3.333264 1.087781 2.178493 2.831405 43 H 4.105010 2.764642 1.092604 2.154859 3.495648 16 17 18 19 20 16 C 0.000000 17 C 1.387332 0.000000 18 C 2.434250 1.396338 0.000000 19 C 2.805453 2.397465 1.385427 0.000000 20 C 2.395607 2.722869 2.370991 1.369742 0.000000 21 C 3.550001 4.681250 4.983232 4.277728 3.001148 22 C 4.498734 5.667495 6.089332 5.494635 4.296795 23 C 6.442204 7.633970 8.234319 7.800518 6.665790 24 C 6.552213 7.635148 8.004392 7.402613 6.310673 25 C 7.859079 8.852916 9.103271 8.440454 7.427349 26 C 8.977080 10.007612 10.352243 9.759503 8.737125 27 C 10.204232 11.171848 11.426190 10.789148 9.823942 28 C 10.445451 11.311656 11.395699 10.664246 9.781779 29 C 9.508724 10.310459 10.279427 9.476225 8.636683 30 C 8.182704 9.041577 9.077971 8.293360 7.384851 31 C 11.805660 12.623963 12.647229 11.895952 11.066355 32 H 5.022449 5.272789 5.523297 5.428390 5.116902 33 H 4.326496 5.477491 6.377230 6.268989 5.258813 34 H 1.083532 2.130818 3.400318 3.887550 3.398359 35 H 3.398189 2.138668 1.090208 2.177629 3.378563 36 H 3.946772 4.857280 4.848350 3.904690 2.692614 37 H 7.300862 8.499192 9.178458 8.815236 7.694793 38 H 9.018485 10.117604 10.600123 10.096594 9.030647 39 H 11.083248 12.075243 12.390449 11.796385 10.819536 40 H 9.927121 10.631153 10.460078 9.591994 8.844655 41 H 7.521304 8.311419 8.233539 7.374801 6.506487 42 H 4.065729 5.020562 5.102961 4.185081 2.930756 43 H 4.462798 5.698666 6.162874 5.501448 4.184412 21 22 23 24 25 21 C 0.000000 22 C 1.381208 0.000000 23 C 3.789360 2.423852 0.000000 24 C 3.527420 2.224287 1.406373 0.000000 25 C 4.807212 3.606978 2.556725 1.471268 0.000000 26 C 6.024310 4.730833 3.021042 2.508268 1.401757 27 C 7.223765 5.989054 4.406313 3.777517 2.421752 28 C 7.419229 6.334523 5.220161 4.265549 2.794504 29 C 6.476115 5.552623 4.974146 3.757548 2.422309 30 C 5.109543 4.168301 3.799007 2.478797 1.402555 31 C 8.799520 7.748792 6.624674 5.695416 4.224395 32 H 6.611435 7.815910 9.849040 10.015094 11.361211 33 H 4.654379 5.272321 6.598036 7.209127 8.653414 34 H 3.878642 4.602611 6.249004 6.589214 7.959328 35 H 6.019731 7.084850 9.178640 8.916276 9.954371 36 H 1.085201 2.089223 4.458179 3.868005 4.927865 37 H 4.835923 3.486983 1.081745 2.240958 2.944414 38 H 6.207335 4.846053 2.715236 2.748244 2.168126 39 H 8.158175 6.877171 5.059267 4.653595 3.405193 40 H 6.958025 6.194986 5.919815 4.625524 3.406406 41 H 4.481381 3.781433 4.074434 2.669592 2.150301 42 H 2.694854 3.885388 6.084668 5.896433 7.092181 43 H 2.764771 3.472653 5.189886 5.367977 6.682651 26 27 28 29 30 26 C 0.000000 27 C 1.386186 0.000000 28 C 2.410805 1.401640 0.000000 29 C 2.793219 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385094 0.000000 31 C 3.717266 2.450818 1.429891 2.452420 3.717012 32 H 12.493706 13.746014 13.970482 12.973846 11.643961 33 H 9.499281 10.851224 11.413985 10.728339 9.360348 34 H 8.961690 10.243749 10.625481 9.802655 8.457327 35 H 11.199371 12.227861 12.144595 11.011736 9.864668 36 H 6.255095 7.328285 7.317884 6.226162 4.926128 37 H 2.887116 4.220870 5.270245 5.310335 4.321326 38 H 1.084424 2.129142 3.385701 3.877512 3.409841 39 H 2.147572 1.084339 2.159107 3.412526 3.876284 40 H 3.877725 3.412351 2.159693 1.084519 2.147641 41 H 3.398011 3.875991 3.396078 2.145533 1.084091 42 H 8.293881 9.445328 9.557584 8.540705 7.253199 43 H 7.688909 8.940124 9.301140 8.494657 7.169642 31 32 33 34 35 31 C 0.000000 32 H 15.331309 0.000000 33 H 12.832386 4.165770 0.000000 34 H 12.012242 5.238904 3.876286 0.000000 35 H 13.352989 6.164935 7.358979 4.263551 0.000000 36 H 8.635702 6.800891 5.435216 4.512425 5.832454 37 H 6.602020 10.685553 7.204377 6.998328 10.107594 38 H 4.578044 12.490149 9.225592 8.873672 11.475402 39 H 2.673837 14.627688 11.564710 11.054196 13.193351 40 H 2.675626 13.320276 11.360770 10.321485 11.134510 41 H 4.595020 10.901789 8.938749 7.910642 9.006637 42 H 10.881363 4.589677 3.830973 4.538288 6.141059 43 H 10.675977 5.132807 2.758102 4.521003 7.245716 36 37 38 39 40 36 H 0.000000 37 H 5.536785 0.000000 38 H 6.610473 2.214426 0.000000 39 H 8.328986 4.661646 2.450501 0.000000 40 H 6.550337 6.335750 4.961982 4.307491 0.000000 41 H 4.118289 4.806595 4.304356 4.960328 2.477897 42 H 2.674231 7.057870 8.465428 10.376871 8.880519 43 H 3.312464 6.017510 7.649430 9.760206 9.028807 41 42 43 41 H 0.000000 42 H 6.517353 0.000000 43 H 6.662087 1.782107 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): 0.3148797 0.0583628 0.0551988 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 2801.6140111037 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000518 -0.000248 0.000135 Rot= 1.000000 0.000004 -0.000001 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1713 222. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738011 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -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 -0.000007468 -0.000003317 0.000004148 2 9 -0.000000241 -0.000000030 -0.000001282 3 9 0.000000625 -0.000001474 0.000002619 4 8 -0.000000228 -0.000011801 -0.000005507 5 1 -0.000001756 0.000001443 0.000003300 6 7 -0.000003953 -0.000002327 -0.000005785 7 7 -0.000002902 -0.000004978 -0.000006774 8 7 0.000000527 -0.000004619 0.000000649 9 7 0.000001720 -0.000001578 -0.000006166 10 7 0.000002762 0.000000125 0.000000395 11 6 0.000002358 0.000008905 -0.000000322 12 6 -0.000000405 0.000001834 0.000003291 13 6 -0.000004337 -0.000004533 0.000006093 14 6 -0.000015138 0.000027529 -0.000005566 15 6 0.000013124 -0.000022865 0.000010689 16 6 0.000000750 0.000007840 -0.000003853 17 6 -0.000004483 0.000005192 -0.000001548 18 6 -0.000001177 -0.000005004 0.000001274 19 6 0.000001362 0.000002271 0.000005774 20 6 -0.000000837 0.000006993 -0.000009651 21 6 0.000001766 -0.000008349 -0.000001950 22 6 0.000006561 0.000007666 0.000006872 23 6 0.000007026 0.000000111 -0.000010190 24 6 -0.000005210 0.000000839 0.000011926 25 6 0.000001086 0.000003655 -0.000001726 26 6 0.000002774 -0.000001269 -0.000005682 27 6 -0.000000088 0.000005569 0.000004749 28 6 0.000002988 -0.000003975 -0.000003220 29 6 0.000000911 0.000002085 0.000003475 30 6 0.000003053 -0.000005498 -0.000002823 31 6 0.000001449 0.000001254 0.000003345 32 1 -0.000001131 -0.000001598 -0.000002280 33 1 -0.000002234 0.000000075 0.000001856 34 1 -0.000002198 -0.000000641 0.000004293 35 1 -0.000002771 -0.000000033 -0.000000348 36 1 -0.000003285 0.000001386 -0.000000123 37 1 0.000000029 -0.000001366 0.000000351 38 1 0.000000594 -0.000000475 -0.000000135 39 1 0.000001469 -0.000000049 0.000000220 40 1 0.000001999 -0.000000282 0.000000533 41 1 0.000001232 0.000000812 -0.000000105 42 1 0.000002808 0.000000796 -0.000000956 43 1 0.000000871 -0.000000320 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027529 RMS 0.000005347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015414 RMS 0.000002286 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= -1.38D-08 DEPred=-1.53D-08 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.41D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00288 0.00487 0.00891 0.01137 Eigenvalues --- 0.01179 0.01489 0.01548 0.01710 0.01785 Eigenvalues --- 0.01806 0.01855 0.02015 0.02062 0.02064 Eigenvalues --- 0.02079 0.02127 0.02132 0.02166 0.02170 Eigenvalues --- 0.02172 0.02198 0.02200 0.02206 0.02262 Eigenvalues --- 0.02291 0.02336 0.02377 0.02462 0.02484 Eigenvalues --- 0.02518 0.02592 0.03806 0.04579 0.04749 Eigenvalues --- 0.05504 0.06478 0.06590 0.07164 0.07474 Eigenvalues --- 0.08041 0.08459 0.09491 0.11763 0.12847 Eigenvalues --- 0.15323 0.15837 0.15937 0.15971 0.16001 Eigenvalues --- 0.16002 0.16005 0.16012 0.16024 0.16079 Eigenvalues --- 0.16463 0.17933 0.20171 0.21352 0.22042 Eigenvalues --- 0.22351 0.22996 0.23501 0.23615 0.23810 Eigenvalues --- 0.23855 0.23986 0.24262 0.24887 0.24970 Eigenvalues --- 0.25029 0.25076 0.25414 0.25850 0.26563 Eigenvalues --- 0.27474 0.28247 0.31691 0.32678 0.34309 Eigenvalues --- 0.34543 0.34733 0.34965 0.35212 0.35315 Eigenvalues --- 0.35359 0.35389 0.35444 0.35526 0.35744 Eigenvalues --- 0.35826 0.35893 0.36520 0.37164 0.39076 Eigenvalues --- 0.40004 0.40232 0.41298 0.41679 0.42363 Eigenvalues --- 0.43206 0.44334 0.45165 0.45491 0.46335 Eigenvalues --- 0.46508 0.46620 0.46955 0.47151 0.48900 Eigenvalues --- 0.49339 0.50104 0.51404 0.52102 0.52522 Eigenvalues --- 0.53670 0.54419 0.54766 0.55936 0.56907 Eigenvalues --- 0.60136 0.65673 1.26658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.66520722D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49629 -0.71094 0.21465 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055708 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34950 0.00000 0.00001 0.00002 0.00004 3.34953 R2 3.18098 -0.00001 -0.00001 -0.00001 -0.00002 3.18096 R3 2.54862 0.00000 0.00000 -0.00000 -0.00000 2.54862 R4 2.59802 0.00000 0.00001 0.00002 0.00003 2.59805 R5 1.82749 0.00000 -0.00000 -0.00000 -0.00001 1.82749 R6 2.66092 0.00001 0.00001 0.00004 0.00005 2.66097 R7 2.56884 0.00000 0.00000 0.00001 0.00001 2.56885 R8 2.49633 0.00001 0.00000 -0.00000 -0.00000 2.49632 R9 2.55574 0.00000 0.00000 0.00000 0.00001 2.55574 R10 2.49614 -0.00000 -0.00000 -0.00001 -0.00001 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 -0.00000 2.54532 R12 2.72474 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00001 -0.00001 2.53746 R14 2.52727 0.00000 -0.00000 0.00001 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04435 0.00000 0.00000 -0.00000 -0.00000 2.04435 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92983 0.00000 0.00000 -0.00000 0.00000 2.92983 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06472 0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95558 -0.00002 -0.00003 -0.00005 -0.00008 2.95551 R22 2.79490 -0.00000 0.00001 0.00001 0.00001 2.79492 R23 2.64314 -0.00000 -0.00000 -0.00001 -0.00001 2.64313 R24 2.63845 0.00001 0.00000 0.00001 0.00002 2.63847 R25 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R26 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63870 -0.00000 -0.00000 0.00000 0.00000 2.63870 R28 2.61808 0.00000 0.00001 0.00001 0.00001 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58844 -0.00000 -0.00000 -0.00001 -0.00002 2.58842 R31 2.61011 -0.00000 -0.00000 -0.00001 -0.00001 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65766 0.00000 0.00000 0.00000 0.00000 2.65766 R34 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R35 2.78029 -0.00001 -0.00001 -0.00000 -0.00001 2.78028 R36 2.64894 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64872 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70210 0.00000 0.00000 -0.00000 -0.00000 2.70210 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55402 -0.00000 -0.00000 -0.00001 -0.00001 1.55401 A2 1.90739 -0.00000 -0.00000 -0.00001 -0.00001 1.90738 A3 1.78765 0.00000 0.00000 -0.00000 -0.00000 1.78764 A4 1.78565 0.00000 0.00000 0.00000 0.00001 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00001 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 0.00000 2.11316 A7 2.25398 -0.00000 0.00000 0.00000 0.00001 2.25398 A8 1.95790 0.00000 -0.00000 0.00000 0.00000 1.95790 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15143 -0.00000 -0.00000 -0.00001 -0.00001 2.15142 A11 2.12127 0.00000 0.00000 0.00001 0.00001 2.12128 A12 1.92545 0.00000 0.00000 0.00001 0.00001 1.92545 A13 2.21612 0.00000 0.00001 0.00001 0.00002 2.21614 A14 2.14162 -0.00000 -0.00001 -0.00002 -0.00003 2.14159 A15 1.95780 0.00000 -0.00000 0.00000 0.00000 1.95780 A16 1.87871 -0.00000 -0.00000 -0.00000 -0.00001 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00001 1.90755 A18 1.92151 0.00000 -0.00000 0.00002 0.00002 1.92152 A19 1.88464 0.00000 0.00000 -0.00001 -0.00000 1.88463 A20 1.91354 -0.00000 -0.00000 -0.00001 -0.00001 1.91353 A21 1.83586 0.00000 -0.00001 -0.00003 -0.00004 1.83583 A22 1.95575 -0.00000 -0.00001 -0.00000 -0.00001 1.95574 A23 1.95687 -0.00000 0.00001 -0.00003 -0.00002 1.95685 A24 1.93387 0.00000 -0.00001 0.00002 0.00002 1.93388 A25 1.93205 -0.00000 -0.00003 -0.00000 -0.00003 1.93202 A26 1.85137 0.00001 0.00003 0.00005 0.00008 1.85145 A27 2.09255 0.00000 0.00001 0.00002 0.00003 2.09258 A28 2.13005 -0.00000 -0.00000 0.00000 -0.00000 2.13005 A29 2.05937 -0.00000 -0.00001 -0.00002 -0.00002 2.05934 A30 2.07371 0.00000 0.00000 0.00001 0.00001 2.07373 A31 2.13717 -0.00000 -0.00001 -0.00003 -0.00005 2.13713 A32 2.07091 0.00000 0.00001 0.00002 0.00004 2.07094 A33 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 A34 2.08974 0.00000 0.00000 0.00001 0.00001 2.08974 A35 2.12870 -0.00000 -0.00000 -0.00001 -0.00001 2.12869 A36 2.07780 0.00000 0.00001 0.00000 0.00001 2.07781 A37 2.06181 -0.00000 -0.00001 -0.00002 -0.00002 2.06179 A38 2.14236 0.00000 0.00000 0.00001 0.00001 2.14238 A39 2.07272 -0.00000 -0.00001 -0.00001 -0.00002 2.07270 A40 2.04652 -0.00000 -0.00001 -0.00001 -0.00003 2.04649 A41 2.08568 0.00000 0.00000 -0.00000 0.00000 2.08568 A42 2.15037 0.00000 0.00001 0.00002 0.00003 2.15040 A43 2.22999 0.00000 0.00001 -0.00001 0.00000 2.22999 A44 2.04144 0.00000 -0.00001 -0.00000 -0.00001 2.04143 A45 2.01175 -0.00000 -0.00000 0.00001 0.00001 2.01176 A46 1.96695 0.00000 -0.00000 -0.00000 -0.00000 1.96695 A47 2.19070 -0.00000 0.00000 -0.00002 -0.00002 2.19068 A48 2.12424 0.00000 -0.00000 0.00002 0.00002 2.12426 A49 1.95056 0.00000 0.00000 0.00001 0.00002 1.95058 A50 2.09834 -0.00000 0.00001 -0.00001 0.00001 2.09834 A51 2.23426 -0.00000 -0.00001 -0.00001 -0.00002 2.23424 A52 1.99531 -0.00000 0.00000 -0.00001 -0.00001 1.99530 A53 2.10006 -0.00000 0.00001 0.00000 0.00001 2.10007 A54 2.18778 0.00000 -0.00001 0.00001 -0.00001 2.18777 A55 2.12248 -0.00000 -0.00001 -0.00000 -0.00001 2.12247 A56 2.08021 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08049 0.00000 0.00001 0.00000 0.00001 2.08050 A58 2.10493 -0.00000 -0.00000 -0.00000 -0.00001 2.10492 A59 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A60 2.06868 0.00000 0.00001 -0.00000 0.00001 2.06868 A61 2.08933 0.00000 -0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09712 0.00000 0.00000 0.00000 0.00001 2.09713 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00001 2.09241 A66 2.09364 -0.00000 -0.00000 0.00000 -0.00000 2.09364 A67 2.08838 -0.00000 -0.00000 -0.00000 -0.00001 2.08838 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A71 2.07960 0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09748 -0.00000 0.00000 -0.00000 0.00000 2.09748 A73 3.14188 -0.00000 0.00000 -0.00000 0.00000 3.14189 A74 3.14131 0.00000 -0.00001 0.00001 0.00001 3.14132 D1 -0.00669 -0.00000 0.00013 -0.00020 -0.00006 -0.00675 D2 3.08068 -0.00000 0.00006 -0.00012 -0.00006 3.08063 D3 0.00172 0.00000 -0.00015 0.00019 0.00004 0.00175 D4 3.13668 0.00000 -0.00008 0.00007 -0.00002 3.13666 D5 -2.88382 -0.00000 -0.00004 -0.00021 -0.00025 -2.88408 D6 -0.78128 -0.00000 -0.00006 -0.00020 -0.00026 -0.78154 D7 1.29840 0.00000 -0.00002 -0.00016 -0.00018 1.29822 D8 0.00213 -0.00000 0.00012 -0.00015 -0.00003 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 0.00000 3.13610 D10 -0.00445 0.00000 -0.00009 0.00011 0.00002 -0.00443 D11 3.13903 0.00000 -0.00003 0.00004 0.00001 3.13903 D12 -0.00377 -0.00000 0.00003 -0.00004 -0.00001 -0.00377 D13 -3.11434 -0.00000 0.00002 -0.00005 -0.00003 -3.11437 D14 0.00099 0.00000 -0.00010 0.00012 0.00002 0.00101 D15 -3.13312 -0.00000 0.00002 -0.00002 -0.00001 -3.13312 D16 0.00545 -0.00000 0.00004 -0.00005 -0.00001 0.00545 D17 -3.13793 0.00000 -0.00002 0.00002 0.00001 -3.13792 D18 3.11279 -0.00000 0.00005 -0.00004 0.00001 3.11280 D19 -0.03059 0.00000 -0.00001 0.00003 0.00003 -0.03057 D20 1.78166 0.00000 -0.00001 0.00001 -0.00001 1.78165 D21 -0.33474 -0.00000 -0.00001 -0.00001 -0.00002 -0.33476 D22 -2.41188 0.00000 -0.00001 -0.00000 -0.00001 -2.41189 D23 -1.32229 0.00000 -0.00003 -0.00001 -0.00003 -1.32232 D24 2.84450 -0.00000 -0.00002 -0.00003 -0.00005 2.84445 D25 0.76736 0.00000 -0.00002 -0.00001 -0.00003 0.76733 D26 0.00998 0.00000 -0.00008 0.00015 0.00007 0.01005 D27 -3.07974 0.00000 -0.00001 0.00008 0.00007 -3.07967 D28 -0.00881 -0.00000 -0.00004 -0.00000 -0.00004 -0.00885 D29 -3.14097 -0.00000 0.00002 -0.00006 -0.00004 -3.14101 D30 1.14112 0.00000 0.00003 -0.00006 -0.00003 1.14110 D31 -0.97579 0.00000 0.00005 -0.00005 0.00000 -0.97579 D32 -3.02480 -0.00000 0.00003 -0.00012 -0.00009 -3.02490 D33 -3.05045 -0.00000 0.00003 -0.00005 -0.00002 -3.05048 D34 1.11582 0.00000 0.00005 -0.00004 0.00000 1.11583 D35 -0.93319 -0.00000 0.00002 -0.00011 -0.00009 -0.93328 D36 -0.96186 0.00000 0.00003 -0.00006 -0.00003 -0.96189 D37 -3.07877 0.00000 0.00004 -0.00005 -0.00000 -3.07877 D38 1.15540 -0.00000 0.00002 -0.00012 -0.00010 1.15530 D39 -0.04199 0.00000 0.00001 -0.00001 -0.00000 -0.04199 D40 -3.12965 0.00000 0.00001 -0.00002 -0.00000 -3.12966 D41 2.00264 0.00000 -0.00001 -0.00004 -0.00005 2.00260 D42 -1.08502 0.00000 -0.00000 -0.00004 -0.00005 -1.08507 D43 -2.18273 -0.00000 -0.00002 -0.00000 -0.00002 -2.18275 D44 1.01280 -0.00000 -0.00002 -0.00001 -0.00002 1.01277 D45 0.11099 0.00000 0.00019 0.00011 0.00030 0.11128 D46 -3.02640 -0.00000 0.00012 0.00007 0.00019 -3.02621 D47 -1.93317 0.00000 0.00020 0.00017 0.00038 -1.93279 D48 1.21263 0.00000 0.00013 0.00014 0.00027 1.21290 D49 2.25102 0.00000 0.00020 0.00012 0.00032 2.25134 D50 -0.88637 0.00000 0.00013 0.00008 0.00021 -0.88616 D51 -3.11136 -0.00000 -0.00000 -0.00002 -0.00002 -3.11138 D52 -0.02729 0.00000 0.00002 0.00004 0.00006 -0.02722 D53 -0.02154 -0.00000 -0.00001 -0.00001 -0.00002 -0.02155 D54 3.06254 0.00000 0.00002 0.00005 0.00006 3.06260 D55 0.05298 -0.00000 -0.00003 -0.00002 -0.00005 0.05293 D56 -3.12642 0.00000 0.00000 0.00005 0.00005 -3.12637 D57 -3.03566 -0.00000 -0.00003 -0.00003 -0.00005 -3.03572 D58 0.06812 0.00000 0.00001 0.00004 0.00005 0.06817 D59 3.13908 -0.00000 -0.00001 0.00000 -0.00001 3.13907 D60 -0.05233 -0.00000 0.00000 -0.00002 -0.00001 -0.05234 D61 0.05279 -0.00000 -0.00003 -0.00005 -0.00008 0.05271 D62 -3.13861 -0.00000 -0.00002 -0.00007 -0.00009 -3.13870 D63 -3.10968 0.00000 0.00001 0.00001 0.00001 -3.10967 D64 0.08325 0.00000 -0.00001 -0.00000 -0.00001 0.08324 D65 0.08245 0.00000 -0.00000 0.00002 0.00002 0.08247 D66 -3.00780 0.00000 -0.00002 0.00002 -0.00000 -3.00780 D67 -0.03633 0.00000 0.00000 -0.00000 0.00000 -0.03632 D68 3.05144 0.00000 0.00002 0.00000 0.00003 3.05146 D69 3.06429 0.00000 0.00003 0.00004 0.00006 3.06435 D70 -0.03869 -0.00000 -0.00001 -0.00003 -0.00004 -0.03873 D71 0.07805 -0.00000 -0.00003 -0.00016 -0.00019 0.07785 D72 -3.12234 -0.00000 -0.00011 -0.00008 -0.00019 -3.12253 D73 -3.06769 -0.00000 0.00004 -0.00013 -0.00009 -3.06778 D74 0.01510 -0.00000 -0.00004 -0.00004 -0.00008 0.01502 D75 0.00361 -0.00000 0.00014 -0.00015 -0.00001 0.00360 D76 3.13522 -0.00000 0.00008 -0.00009 -0.00001 3.13521 D77 -3.13071 -0.00000 0.00007 -0.00002 0.00005 -3.13066 D78 0.00089 0.00000 0.00001 0.00004 0.00005 0.00094 D79 -3.08483 0.00000 0.00051 0.00004 0.00055 -3.08428 D80 0.05710 0.00000 0.00049 0.00003 0.00052 0.05762 D81 0.06730 -0.00000 0.00057 -0.00002 0.00055 0.06786 D82 -3.07395 -0.00000 0.00056 -0.00003 0.00053 -3.07343 D83 -3.13886 -0.00000 -0.00000 -0.00001 -0.00001 -3.13887 D84 0.00760 -0.00000 0.00004 -0.00001 0.00002 0.00762 D85 0.00240 -0.00000 0.00001 0.00000 0.00001 0.00241 D86 -3.13433 -0.00000 0.00005 0.00000 0.00005 -3.13428 D87 3.13909 0.00000 0.00000 0.00001 0.00001 3.13911 D88 -0.00123 0.00000 0.00001 0.00001 0.00002 -0.00121 D89 -0.00217 -0.00000 -0.00001 -0.00000 -0.00001 -0.00219 D90 3.14069 0.00000 -0.00001 -0.00000 -0.00001 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00001 -0.00081 D92 -3.14089 0.00000 0.00001 -0.00000 0.00001 -3.14088 D93 3.13603 0.00000 -0.00004 -0.00000 -0.00004 3.13599 D94 -0.00405 0.00000 -0.00003 0.00000 -0.00003 -0.00408 D95 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D96 3.14098 0.00000 0.00000 0.00001 0.00001 3.14099 D97 3.13905 0.00000 -0.00001 0.00000 -0.00001 3.13904 D98 -0.00212 0.00000 -0.00001 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14075 -0.00000 -0.00001 -0.00001 -0.00001 -3.14077 D102 0.00016 -0.00000 -0.00001 -0.00001 -0.00001 0.00014 D103 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00001 0.00000 0.00001 -3.14054 D106 -0.00024 -0.00000 0.00001 0.00000 0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003144 0.000006 NO RMS Displacement 0.000557 0.000004 NO Predicted change in Energy=-5.238883D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190627 5.354135 7.722158 2 9 0 -0.345265 7.429398 1.437175 3 9 0 2.935811 10.161206 4.811809 4 8 0 2.706223 5.928542 5.037274 5 1 0 1.759900 5.737469 4.980908 6 7 0 5.192431 6.072441 1.650155 7 7 0 4.919214 8.139432 2.529989 8 7 0 4.746574 7.191344 3.478895 9 7 0 1.871420 7.726694 8.747151 10 7 0 -0.085544 9.145751 15.956878 11 6 0 5.184347 7.417836 1.455853 12 6 0 4.908920 5.969304 2.936241 13 6 0 4.399535 7.547475 4.832311 14 6 0 2.894842 7.320928 5.129484 15 6 0 2.003371 8.103136 4.109934 16 6 0 1.188330 7.402006 3.215263 17 6 0 0.434271 8.117258 2.296294 18 6 0 0.418722 9.513412 2.279726 19 6 0 1.253330 10.205755 3.142001 20 6 0 2.035790 9.495649 4.013594 21 6 0 2.541833 7.843337 6.467368 22 6 0 2.191810 7.121841 7.591934 23 6 0 1.765871 5.502253 9.344229 24 6 0 1.638501 6.848974 9.728949 25 6 0 1.271341 7.318966 11.073908 26 6 0 1.087614 6.426647 12.139238 27 6 0 0.738604 6.892081 13.397445 28 6 0 0.568756 8.267543 13.606847 29 6 0 0.752274 9.169307 12.548485 30 6 0 1.100680 8.693389 11.295248 31 6 0 0.208039 8.751719 14.903012 32 1 0 5.385631 7.880434 0.498861 33 1 0 4.813381 5.058723 3.509537 34 1 0 1.162870 6.319416 3.177993 35 1 0 -0.290028 10.011768 1.618008 36 1 0 2.551778 8.921182 6.593111 37 1 0 1.619413 4.619199 9.951633 38 1 0 1.219222 5.359280 12.000014 39 1 0 0.598533 6.196867 14.217717 40 1 0 0.620726 10.233103 12.713449 41 1 0 1.243815 9.382818 10.470958 42 1 0 4.654656 8.595493 4.973174 43 1 0 4.976829 6.932486 5.526788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087911 0.000000 3 F 5.668629 5.442095 0.000000 4 O 2.793633 4.952259 4.244878 0.000000 5 H 2.801236 4.455602 4.580481 0.967064 0.000000 6 N 6.811462 5.705503 5.639715 4.204107 4.794621 7 N 6.493202 5.423388 3.637054 4.008970 4.664514 8 N 5.283321 5.491094 3.724997 2.861162 3.645547 9 N 2.604139 7.644465 4.748336 4.206357 4.260757 10 N 9.347081 14.623102 11.591907 11.721013 11.640188 11 C 7.244846 5.529656 4.883076 4.602789 5.193889 12 C 5.538280 5.655576 4.998295 3.044318 3.761746 13 C 4.247497 5.835582 2.995746 2.351651 3.204041 14 C 3.329587 4.913574 2.858281 1.408126 1.953846 15 C 4.543153 3.621278 2.365951 2.466338 2.532638 16 C 5.050789 2.348247 3.635358 2.791921 2.492966 17 C 6.337163 1.348671 4.094294 4.179141 3.824636 18 C 7.075259 2.374170 3.628611 5.068335 4.832482 19 C 6.737550 3.629063 2.370862 4.898726 4.858372 20 C 5.561435 4.071456 1.374828 3.771161 3.890466 21 C 2.809620 5.814596 2.875519 2.395544 2.693634 22 C 1.772496 6.664263 4.185734 2.866159 2.986719 23 C 1.683292 8.407871 6.604349 4.428978 4.369660 24 C 2.562537 8.545510 6.068950 4.898881 4.877917 25 C 3.992478 9.772013 7.075497 6.358704 6.313832 26 C 4.677341 10.844021 8.429351 7.301088 7.222785 27 C 6.056611 12.021296 9.446059 8.642476 8.556534 28 C 6.763725 12.232696 9.302773 9.136589 9.067906 29 C 6.318056 11.300137 8.099867 8.410634 8.370248 30 C 5.010547 10.043408 6.896171 7.027403 7.003066 31 C 8.187728 13.541914 10.547974 10.561441 10.485329 32 H 8.292541 5.824692 5.459401 5.620169 6.150363 33 H 4.971145 6.043709 5.590752 2.744209 3.456787 34 H 4.757887 2.556752 4.535640 2.447784 1.986355 35 H 8.068943 2.589283 4.541887 6.110780 5.812137 36 H 3.758856 6.099341 2.204127 3.376445 3.655448 37 H 2.415983 9.178953 7.672322 5.200621 5.096898 38 H 4.386766 10.876883 8.813368 7.142477 7.050051 39 H 6.740715 12.874476 10.471387 9.423104 9.320862 40 H 7.154153 11.659685 8.234118 9.044457 9.016686 41 H 4.968162 9.378180 5.957742 6.602695 6.610262 42 H 4.912713 6.233962 2.330649 3.303503 4.067920 43 H 3.882494 6.730271 3.886075 2.530451 3.474865 6 7 8 9 10 6 N 0.000000 7 N 2.263008 0.000000 8 N 2.189754 1.352441 0.000000 9 N 8.008310 6.936318 6.025582 0.000000 10 N 15.555854 14.364596 13.522911 7.604182 0.000000 11 C 1.359377 1.320895 2.082221 8.014606 15.525372 12 C 1.320998 2.207850 1.346927 6.788336 14.302848 13 C 3.595904 2.433344 1.441874 4.663632 12.100679 14 C 4.352398 3.394909 2.483978 3.781475 11.377396 15 C 4.510470 3.316577 2.958840 4.654343 12.074797 16 C 4.500015 3.864311 3.574211 5.583352 12.923318 17 C 5.219086 4.491083 4.566380 6.620536 13.709105 18 C 5.918187 4.712206 5.055720 6.865149 13.691382 19 C 5.901390 4.252406 4.626330 6.159992 12.928159 20 C 5.221932 3.514903 3.597787 5.055965 12.135260 21 C 5.776442 4.608966 3.770536 2.379175 9.932281 22 C 6.738672 5.839307 4.842389 1.342768 8.902519 23 C 8.441872 7.958150 6.792625 2.305598 7.773670 24 C 8.860041 8.015821 6.988598 1.337374 6.858179 25 C 10.282796 9.326236 8.353308 2.437239 5.387177 26 C 11.269243 10.485821 9.432618 3.716278 4.831584 27 C 12.589965 11.710465 10.701917 4.858506 3.508410 28 C 13.006126 11.901247 11.008532 5.060246 2.592683 29 C 12.168779 10.899280 10.105654 4.217079 3.509934 30 C 10.799982 9.576943 8.754659 2.832196 4.831413 31 C 14.410445 13.253745 12.391268 6.458493 1.162793 32 H 2.152124 2.100025 3.124714 8.967029 16.446430 33 H 2.151419 3.234421 2.133887 6.573113 13.987122 34 H 4.316555 4.224037 3.700505 5.787746 13.147115 35 H 6.751051 5.610130 6.065068 7.792182 14.366454 36 H 6.286588 4.767059 4.184234 2.555304 9.730675 37 H 9.153847 8.852204 7.634880 3.342276 7.711000 38 H 11.109212 10.540425 9.402561 4.075675 5.629969 39 H 13.381442 12.611297 11.554978 5.821314 3.491212 40 H 12.673124 11.250036 10.561813 4.855701 3.492991 41 H 10.215514 8.838187 8.121626 2.471465 5.649666 42 H 4.206834 2.499427 2.052548 4.769080 11.975560 43 H 3.976738 3.231229 2.076991 4.543685 11.803090 11 12 13 14 15 11 C 0.000000 12 C 2.089415 0.000000 13 C 3.468891 2.518964 0.000000 14 C 4.329756 3.270124 1.550398 0.000000 15 C 4.199093 3.791175 2.563628 1.563987 0.000000 16 C 4.366226 3.996659 3.598311 2.565736 1.398682 17 C 4.874296 5.004570 4.741239 3.836081 2.398242 18 C 5.270805 5.757915 5.121275 4.365693 2.801722 19 C 5.105730 5.599393 4.452214 3.868705 2.433200 20 C 4.557714 4.674471 3.170641 2.590867 1.396217 21 C 5.681480 4.645853 2.492389 1.479006 2.432064 22 C 6.833328 5.512395 3.559597 2.568569 3.622537 23 C 8.808059 7.152565 5.610394 4.727180 5.849688 24 C 9.018910 7.590147 5.664652 4.791264 5.768829 25 C 10.384044 9.015275 6.985367 6.162137 7.046115 26 C 11.484789 9.975303 8.100386 7.294001 8.253421 27 C 12.753144 11.299550 9.337745 8.555259 9.451146 28 C 13.025833 11.746520 9.601346 8.841517 9.606066 29 C 12.073003 10.950477 8.687474 7.940320 8.597158 30 C 10.729262 9.581040 7.346096 6.566530 7.265810 31 C 14.400311 13.154608 10.974418 10.236597 10.960584 32 H 1.081825 3.133767 4.456684 5.287697 4.952688 33 H 3.149706 1.080256 2.848664 3.379733 4.186297 34 H 4.510495 3.770134 3.836782 2.794830 2.180966 35 H 6.059996 6.716272 6.196489 5.451099 3.887447 36 H 5.965056 5.257604 2.898568 2.195611 2.671352 37 H 9.629091 7.865072 6.520072 5.672669 6.812539 38 H 11.451603 9.804998 8.141165 7.338934 8.390293 39 H 13.615639 12.079027 10.215557 9.441002 10.381460 40 H 12.469395 11.496189 9.143540 8.436165 8.970448 41 H 10.032998 9.047487 6.717245 5.958910 6.532774 42 H 3.746865 3.333259 1.087783 2.178507 2.831415 43 H 4.105014 2.764645 1.092602 2.154857 3.495619 16 17 18 19 20 16 C 0.000000 17 C 1.387333 0.000000 18 C 2.434247 1.396338 0.000000 19 C 2.805459 2.397478 1.385434 0.000000 20 C 2.395592 2.722856 2.370975 1.369734 0.000000 21 C 3.550060 4.681315 4.983281 4.277772 3.001203 22 C 4.498968 5.667768 6.089581 5.494832 4.296955 23 C 6.442580 7.634447 8.234767 7.800850 6.666013 24 C 6.552602 7.635644 8.004873 7.402988 6.310943 25 C 7.859522 8.853500 9.103855 8.440914 7.427675 26 C 8.977683 10.008424 10.353042 9.760092 8.737499 27 C 10.204857 11.172700 11.427046 10.789788 9.824353 28 C 10.445958 11.312350 11.396418 10.664817 9.782174 29 C 9.509076 10.310933 10.279935 9.476668 8.637029 30 C 8.183001 9.041969 9.078389 8.293733 7.385157 31 C 11.806191 12.624700 12.647999 11.896564 11.066775 32 H 5.022456 5.272838 5.523430 5.428556 5.117001 33 H 4.326496 5.477518 6.377281 6.269050 5.258840 34 H 1.083531 2.130842 3.400331 3.887559 3.398334 35 H 3.398179 2.138656 1.090210 2.177645 3.378556 36 H 3.946738 4.857239 4.848294 3.904646 2.692613 37 H 7.301269 8.499717 9.178950 8.815595 7.695027 38 H 9.019176 10.118536 10.601019 10.097222 9.031015 39 H 11.083961 12.076224 12.391425 11.797094 10.819972 40 H 9.927377 10.631494 10.460465 9.592370 8.844983 41 H 7.521422 8.311566 8.233717 7.375020 6.506727 42 H 4.065720 5.020563 5.102977 4.185112 2.930791 43 H 4.462771 5.698650 6.162867 5.501450 4.184408 21 22 23 24 25 21 C 0.000000 22 C 1.381203 0.000000 23 C 3.789343 2.423845 0.000000 24 C 3.527418 2.224284 1.406375 0.000000 25 C 4.807216 3.606975 2.556716 1.471263 0.000000 26 C 6.024273 4.730805 3.021028 2.508252 1.401755 27 C 7.223745 5.989037 4.406298 3.777504 2.421749 28 C 7.419241 6.334518 5.220136 4.265535 2.794495 29 C 6.476165 5.552638 4.974125 3.757543 2.422306 30 C 5.109593 4.168317 3.798988 2.478793 1.402553 31 C 8.799536 7.748788 6.624646 5.695401 4.224385 32 H 6.611477 7.815858 9.848803 10.014959 11.361084 33 H 4.654328 5.272101 6.597550 7.208741 8.653003 34 H 3.878642 4.602768 6.249306 6.589513 7.959670 35 H 6.019786 7.085125 9.179158 8.916830 9.955054 36 H 1.085201 2.089223 4.458181 3.868023 4.927895 37 H 4.835910 3.486980 1.081745 2.240948 2.944384 38 H 6.207255 4.846001 2.715228 2.748221 2.168123 39 H 8.158136 6.877144 5.059254 4.653581 3.405189 40 H 6.958100 6.195012 5.919792 4.625520 3.406404 41 H 4.481471 3.781467 4.074414 2.669592 2.150300 42 H 2.694879 3.885250 6.084352 5.896178 7.091917 43 H 2.764696 3.472321 5.189284 5.367454 6.682106 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410806 1.401639 0.000000 29 C 2.793227 2.430365 1.402493 0.000000 30 C 2.418803 2.791960 2.409933 1.385095 0.000000 31 C 3.717265 2.450813 1.429891 2.452420 3.717011 32 H 12.493390 13.745733 13.970377 12.973921 11.644040 33 H 9.498647 10.850610 11.413546 10.728098 9.360141 34 H 8.962202 10.244274 10.625872 9.802887 8.457509 35 H 11.200324 12.228887 12.145456 11.012333 9.865150 36 H 6.255078 7.328289 7.317931 6.226256 4.926222 37 H 2.887091 4.220834 5.270187 5.310278 4.321274 38 H 1.084424 2.129151 3.385706 3.877520 3.409843 39 H 2.147574 1.084337 2.159108 3.412531 3.876286 40 H 3.877732 3.412356 2.159696 1.084518 2.147642 41 H 3.398014 3.875995 3.396078 2.145535 1.084092 42 H 8.293380 9.444862 9.557324 8.540678 7.253203 43 H 7.688066 8.939319 9.300582 8.494378 7.169410 31 32 33 34 35 31 C 0.000000 32 H 15.331215 0.000000 33 H 12.831939 4.165776 0.000000 34 H 12.012654 5.238915 3.876274 0.000000 35 H 13.353918 6.165077 7.359030 4.263558 0.000000 36 H 8.635756 6.801012 5.435243 4.512348 5.832400 37 H 6.601958 10.685267 7.203833 6.998669 10.108168 38 H 4.578048 12.489664 9.224778 8.874294 11.476477 39 H 2.673833 14.627293 11.563971 11.054818 13.194532 40 H 2.675629 13.320492 11.360658 10.321617 11.134957 41 H 4.595021 10.902041 8.938735 7.910646 9.006829 42 H 10.881107 4.589674 3.830949 4.538257 6.141081 43 H 10.675418 5.132813 2.758080 4.520949 7.245711 36 37 38 39 40 36 H 0.000000 37 H 5.536789 0.000000 38 H 6.610405 2.214439 0.000000 39 H 8.328966 4.661620 2.450512 0.000000 40 H 6.550468 6.335686 4.961989 4.307495 0.000000 41 H 4.118442 4.806541 4.304355 4.960330 2.477901 42 H 2.674391 7.057525 8.464737 10.376276 8.880665 43 H 3.312527 6.016875 7.648349 9.759244 9.028721 41 42 43 41 H 0.000000 42 H 6.517617 0.000000 43 H 6.662157 1.782099 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): 0.3148840 0.0583618 0.0551970 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 2801.6062849735 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000692 0.000402 -0.000256 Rot= 1.000000 -0.000007 0.000002 0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2904 229. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738011 A.U. after 7 cycles NFock= 7 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 -0.000001949 0.000001493 0.000000974 2 9 -0.000001896 -0.000000089 -0.000001816 3 9 -0.000002014 -0.000003688 -0.000003607 4 8 0.000004455 -0.000000839 -0.000001763 5 1 -0.000005178 0.000001012 0.000001747 6 7 -0.000000810 0.000000914 -0.000004298 7 7 -0.000001260 -0.000002213 -0.000002614 8 7 0.000001614 -0.000002225 -0.000002771 9 7 0.000001045 0.000000167 0.000000966 10 7 0.000003250 -0.000000731 -0.000001916 11 6 -0.000001684 0.000002103 -0.000001206 12 6 -0.000003035 0.000001090 0.000005693 13 6 -0.000001590 -0.000001861 0.000003382 14 6 -0.000014686 0.000006395 -0.000001348 15 6 0.000007706 -0.000007253 0.000002433 16 6 0.000000858 0.000001888 -0.000001304 17 6 -0.000002009 0.000008762 0.000003245 18 6 -0.000000541 -0.000006605 -0.000001827 19 6 -0.000002930 0.000000185 -0.000001367 20 6 0.000003996 0.000004406 0.000007102 21 6 0.000003530 -0.000003199 -0.000003317 22 6 0.000003018 -0.000001113 0.000000377 23 6 0.000003003 -0.000002749 -0.000004476 24 6 -0.000002386 0.000003423 0.000006240 25 6 0.000001758 0.000002589 -0.000002497 26 6 0.000000924 0.000000913 -0.000000986 27 6 0.000001068 0.000003806 0.000000306 28 6 0.000002896 -0.000002504 -0.000003228 29 6 0.000001217 -0.000001123 0.000003053 30 6 0.000002473 -0.000003469 -0.000001697 31 6 0.000000741 0.000002635 0.000006270 32 1 -0.000001008 -0.000000912 -0.000002099 33 1 -0.000001782 -0.000001363 -0.000000258 34 1 -0.000002344 -0.000000270 -0.000000092 35 1 -0.000001516 0.000001571 0.000000485 36 1 -0.000001917 0.000000813 0.000001105 37 1 -0.000000787 -0.000000978 0.000000326 38 1 0.000000833 -0.000001126 -0.000000119 39 1 0.000001354 -0.000000243 0.000001045 40 1 0.000002035 0.000000494 0.000000877 41 1 0.000001401 0.000000704 -0.000000105 42 1 0.000000592 0.000000919 -0.000000685 43 1 0.000001556 -0.000001732 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014686 RMS 0.000003019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006840 RMS 0.000001469 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= -6.87D-09 DEPred=-5.24D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.43D-03 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00290 0.00436 0.00779 0.01138 Eigenvalues --- 0.01180 0.01519 0.01538 0.01711 0.01785 Eigenvalues --- 0.01808 0.01867 0.02019 0.02063 0.02064 Eigenvalues --- 0.02082 0.02127 0.02132 0.02140 0.02169 Eigenvalues --- 0.02171 0.02191 0.02200 0.02206 0.02265 Eigenvalues --- 0.02292 0.02314 0.02400 0.02452 0.02500 Eigenvalues --- 0.02516 0.02596 0.03814 0.04568 0.04731 Eigenvalues --- 0.05501 0.06250 0.06584 0.07188 0.07443 Eigenvalues --- 0.08087 0.08459 0.09454 0.11886 0.12980 Eigenvalues --- 0.15586 0.15847 0.15910 0.15981 0.16000 Eigenvalues --- 0.16004 0.16005 0.16011 0.16080 0.16108 Eigenvalues --- 0.16513 0.17947 0.19766 0.21597 0.22049 Eigenvalues --- 0.22338 0.22998 0.23610 0.23632 0.23854 Eigenvalues --- 0.23869 0.24004 0.24397 0.24859 0.25014 Eigenvalues --- 0.25037 0.25072 0.25312 0.25848 0.26708 Eigenvalues --- 0.27449 0.28268 0.31670 0.32554 0.34315 Eigenvalues --- 0.34434 0.34733 0.34966 0.35213 0.35317 Eigenvalues --- 0.35359 0.35411 0.35444 0.35527 0.35743 Eigenvalues --- 0.35829 0.35883 0.36445 0.37209 0.39082 Eigenvalues --- 0.39873 0.41141 0.41301 0.41696 0.42373 Eigenvalues --- 0.43085 0.44462 0.45252 0.45504 0.46380 Eigenvalues --- 0.46527 0.46632 0.46945 0.47460 0.48904 Eigenvalues --- 0.49319 0.50171 0.51490 0.52092 0.53098 Eigenvalues --- 0.53716 0.54330 0.55426 0.56647 0.58359 Eigenvalues --- 0.59890 0.64903 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.52757209D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44447 -0.21964 -0.22483 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00002 -0.00001 0.00001 3.34954 R2 3.18096 -0.00000 -0.00001 0.00000 -0.00001 3.18095 R3 2.54862 0.00000 -0.00000 0.00001 0.00000 2.54862 R4 2.59805 -0.00001 0.00002 -0.00002 0.00001 2.59805 R5 1.82749 0.00000 -0.00000 0.00001 0.00000 1.82749 R6 2.66097 -0.00000 0.00003 -0.00001 0.00002 2.66099 R7 2.56885 0.00000 0.00001 -0.00000 0.00001 2.56886 R8 2.49632 0.00000 -0.00000 0.00001 0.00000 2.49633 R9 2.55574 0.00000 0.00000 0.00000 0.00001 2.55575 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00001 2.72475 R13 2.53746 0.00000 -0.00001 0.00001 -0.00000 2.53746 R14 2.52727 -0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 -0.00000 0.00000 0.00000 2.04435 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92983 0.00000 -0.00000 0.00001 0.00001 2.92984 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95551 -0.00001 -0.00004 0.00000 -0.00004 2.95546 R22 2.79492 -0.00000 0.00001 -0.00001 0.00000 2.79492 R23 2.64313 0.00000 -0.00001 0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00001 -0.00000 0.00001 2.63848 R25 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R26 2.04758 0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63870 -0.00001 0.00000 -0.00001 -0.00001 2.63869 R28 2.61809 0.00000 0.00001 -0.00000 0.00001 2.61810 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58842 0.00000 -0.00001 0.00001 -0.00000 2.58842 R31 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65766 0.00000 0.00000 0.00001 0.00001 2.65767 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00001 2.78028 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04926 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 -0.00000 2.04910 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70210 0.00000 -0.00000 0.00001 0.00000 2.70210 R44 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90738 -0.00000 -0.00000 -0.00001 -0.00002 1.90737 A3 1.78764 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 0.00001 0.00000 0.00001 1.78567 A5 1.91555 0.00000 -0.00001 0.00000 -0.00000 1.91554 A6 2.11316 0.00000 -0.00000 0.00001 0.00000 2.11316 A7 2.25398 -0.00000 0.00001 -0.00001 0.00000 2.25398 A8 1.95790 0.00000 0.00000 0.00000 0.00001 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00001 -0.00001 2.01045 A10 2.15142 0.00000 -0.00000 -0.00000 -0.00000 2.15142 A11 2.12128 0.00000 0.00001 0.00001 0.00001 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00001 -0.00000 0.00001 2.21615 A14 2.14159 0.00000 -0.00002 0.00001 -0.00001 2.14159 A15 1.95780 0.00000 -0.00000 0.00000 0.00000 1.95780 A16 1.87870 -0.00000 -0.00001 -0.00001 -0.00001 1.87869 A17 1.90755 -0.00000 0.00001 -0.00000 0.00001 1.90756 A18 1.92152 0.00000 0.00001 -0.00001 0.00000 1.92152 A19 1.88463 0.00000 -0.00000 0.00001 0.00001 1.88464 A20 1.91353 -0.00000 -0.00001 0.00000 -0.00001 1.91352 A21 1.83583 0.00000 -0.00002 0.00001 -0.00002 1.83581 A22 1.95574 -0.00000 -0.00001 0.00000 -0.00000 1.95574 A23 1.95685 -0.00000 -0.00001 -0.00001 -0.00001 1.95683 A24 1.93388 -0.00000 0.00001 -0.00001 -0.00000 1.93388 A25 1.93202 -0.00000 -0.00001 -0.00002 -0.00003 1.93199 A26 1.85145 0.00000 0.00003 0.00003 0.00006 1.85152 A27 2.09258 0.00000 0.00002 -0.00000 0.00001 2.09259 A28 2.13005 -0.00000 -0.00000 0.00000 -0.00000 2.13005 A29 2.05934 -0.00000 -0.00001 0.00000 -0.00001 2.05933 A30 2.07373 0.00000 0.00001 0.00000 0.00001 2.07374 A31 2.13713 0.00000 -0.00003 0.00001 -0.00002 2.13711 A32 2.07094 -0.00000 0.00003 -0.00001 0.00001 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 0.00000 2.06368 A34 2.08974 -0.00000 0.00000 -0.00000 0.00000 2.08975 A35 2.12869 0.00000 -0.00001 0.00000 -0.00000 2.12869 A36 2.07781 -0.00000 0.00001 -0.00001 -0.00000 2.07781 A37 2.06179 0.00000 -0.00002 0.00001 -0.00001 2.06178 A38 2.14238 0.00000 0.00001 -0.00000 0.00001 2.14238 A39 2.07270 0.00000 -0.00002 0.00002 -0.00000 2.07270 A40 2.04649 -0.00000 -0.00002 0.00001 -0.00001 2.04648 A41 2.08568 0.00000 -0.00000 0.00000 0.00000 2.08569 A42 2.15040 -0.00000 0.00002 -0.00001 0.00001 2.15041 A43 2.22999 0.00000 0.00001 -0.00000 0.00000 2.23000 A44 2.04143 0.00000 -0.00001 0.00001 0.00000 2.04143 A45 2.01176 -0.00000 0.00001 -0.00001 -0.00000 2.01175 A46 1.96695 0.00000 -0.00000 0.00000 -0.00000 1.96694 A47 2.19068 -0.00000 -0.00001 0.00000 -0.00000 2.19068 A48 2.12426 -0.00000 0.00001 -0.00000 0.00001 2.12427 A49 1.95058 0.00000 0.00001 -0.00000 0.00001 1.95059 A50 2.09834 -0.00000 -0.00000 0.00000 0.00000 2.09834 A51 2.23424 0.00000 -0.00001 0.00000 -0.00001 2.23423 A52 1.99530 -0.00000 -0.00000 -0.00000 -0.00001 1.99529 A53 2.10007 -0.00000 0.00001 -0.00000 0.00000 2.10008 A54 2.18777 0.00000 -0.00000 0.00001 0.00001 2.18778 A55 2.12247 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A56 2.08022 0.00000 -0.00000 0.00000 0.00000 2.08022 A57 2.08050 -0.00000 0.00001 -0.00000 0.00000 2.08050 A58 2.10492 -0.00000 -0.00000 0.00000 -0.00000 2.10492 A59 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A60 2.06868 0.00000 0.00000 -0.00000 0.00000 2.06869 A61 2.08933 0.00000 -0.00000 0.00000 -0.00000 2.08933 A62 2.09888 -0.00000 -0.00000 0.00000 -0.00000 2.09888 A63 2.09497 -0.00000 0.00000 -0.00000 0.00000 2.09497 A64 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A65 2.09241 0.00000 -0.00000 0.00000 -0.00000 2.09241 A66 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A67 2.08838 0.00000 -0.00000 0.00000 -0.00000 2.08838 A68 2.09443 -0.00000 0.00000 -0.00000 0.00000 2.09443 A69 2.10038 0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A71 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A72 2.09748 -0.00000 0.00000 -0.00000 -0.00000 2.09748 A73 3.14189 0.00000 0.00000 -0.00000 0.00000 3.14189 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00675 -0.00000 0.00001 -0.00002 -0.00000 -0.00676 D2 3.08063 0.00000 -0.00001 0.00002 0.00001 3.08063 D3 0.00175 0.00000 -0.00002 0.00002 -0.00000 0.00175 D4 3.13666 -0.00000 -0.00000 -0.00002 -0.00002 3.13664 D5 -2.88408 -0.00000 -0.00016 -0.00001 -0.00018 -2.88425 D6 -0.78154 -0.00000 -0.00017 -0.00002 -0.00019 -0.78173 D7 1.29822 0.00000 -0.00014 0.00002 -0.00012 1.29810 D8 0.00211 0.00000 0.00002 -0.00002 0.00001 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 0.00000 3.13610 D10 -0.00443 -0.00000 -0.00002 0.00001 -0.00001 -0.00444 D11 3.13903 -0.00000 -0.00001 0.00000 -0.00000 3.13903 D12 -0.00377 -0.00000 0.00001 -0.00001 -0.00000 -0.00378 D13 -3.11437 0.00000 -0.00001 0.00001 -0.00000 -3.11437 D14 0.00101 0.00000 -0.00002 0.00002 -0.00000 0.00101 D15 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D16 0.00545 0.00000 0.00001 -0.00000 0.00001 0.00545 D17 -3.13792 0.00000 -0.00000 0.00001 0.00000 -3.13792 D18 3.11280 -0.00000 0.00003 -0.00002 0.00001 3.11281 D19 -0.03057 -0.00000 0.00002 -0.00001 0.00000 -0.03056 D20 1.78165 -0.00000 -0.00000 -0.00002 -0.00003 1.78162 D21 -0.33476 -0.00000 -0.00001 -0.00001 -0.00002 -0.33478 D22 -2.41189 0.00000 -0.00000 -0.00001 -0.00001 -2.41190 D23 -1.32232 -0.00000 -0.00003 -0.00000 -0.00003 -1.32235 D24 2.84445 -0.00000 -0.00003 0.00001 -0.00002 2.84443 D25 0.76733 0.00000 -0.00002 0.00001 -0.00001 0.76732 D26 0.01005 -0.00000 0.00000 0.00001 0.00001 0.01006 D27 -3.07967 -0.00000 0.00002 -0.00002 -0.00000 -3.07967 D28 -0.00885 0.00000 -0.00002 0.00001 -0.00001 -0.00886 D29 -3.14101 0.00000 -0.00001 0.00000 -0.00001 -3.14101 D30 1.14110 0.00000 0.00001 0.00008 0.00009 1.14118 D31 -0.97579 0.00000 0.00002 0.00008 0.00010 -0.97568 D32 -3.02490 -0.00000 -0.00002 0.00006 0.00004 -3.02485 D33 -3.05048 0.00000 0.00001 0.00007 0.00008 -3.05040 D34 1.11583 0.00000 0.00002 0.00007 0.00009 1.11592 D35 -0.93328 -0.00000 -0.00002 0.00005 0.00003 -0.93325 D36 -0.96189 0.00000 0.00000 0.00007 0.00007 -0.96181 D37 -3.07877 0.00000 0.00002 0.00007 0.00009 -3.07868 D38 1.15530 -0.00000 -0.00002 0.00005 0.00003 1.15533 D39 -0.04199 -0.00000 0.00002 -0.00008 -0.00006 -0.04205 D40 -3.12966 -0.00000 0.00002 -0.00008 -0.00006 -3.12971 D41 2.00260 0.00000 -0.00000 -0.00008 -0.00008 2.00251 D42 -1.08507 0.00000 0.00000 -0.00008 -0.00008 -1.08515 D43 -2.18275 -0.00000 0.00002 -0.00010 -0.00008 -2.18283 D44 1.01277 -0.00000 0.00002 -0.00010 -0.00008 1.01269 D45 0.11128 0.00000 0.00019 -0.00002 0.00017 0.11146 D46 -3.02621 -0.00000 0.00013 -0.00002 0.00011 -3.02610 D47 -1.93279 0.00000 0.00023 -0.00000 0.00022 -1.93257 D48 1.21290 0.00000 0.00017 -0.00001 0.00016 1.21306 D49 2.25134 0.00000 0.00019 0.00001 0.00020 2.25154 D50 -0.88616 0.00000 0.00014 0.00000 0.00014 -0.88601 D51 -3.11138 -0.00000 -0.00000 -0.00001 -0.00001 -3.11139 D52 -0.02722 0.00000 0.00004 -0.00001 0.00004 -0.02719 D53 -0.02155 -0.00000 -0.00000 -0.00000 -0.00001 -0.02156 D54 3.06260 0.00000 0.00004 -0.00001 0.00004 3.06264 D55 0.05293 0.00000 -0.00004 0.00008 0.00004 0.05297 D56 -3.12637 0.00000 0.00001 -0.00001 0.00000 -3.12636 D57 -3.03572 0.00000 -0.00004 0.00008 0.00004 -3.03568 D58 0.06817 -0.00000 0.00001 -0.00001 0.00000 0.06818 D59 3.13907 -0.00000 -0.00000 -0.00001 -0.00001 3.13906 D60 -0.05234 0.00000 -0.00001 0.00002 0.00001 -0.05233 D61 0.05271 -0.00000 -0.00004 -0.00001 -0.00005 0.05266 D62 -3.13870 -0.00000 -0.00005 0.00002 -0.00003 -3.13873 D63 -3.10967 0.00000 0.00000 0.00001 0.00001 -3.10965 D64 0.08324 0.00000 -0.00001 0.00002 0.00001 0.08325 D65 0.08247 -0.00000 0.00001 -0.00002 -0.00001 0.08246 D66 -3.00780 -0.00000 -0.00000 -0.00001 -0.00001 -3.00781 D67 -0.03632 0.00000 -0.00000 0.00001 0.00000 -0.03632 D68 3.05146 -0.00000 0.00001 -0.00001 0.00000 3.05147 D69 3.06435 -0.00000 0.00004 -0.00008 -0.00004 3.06431 D70 -0.03873 -0.00000 -0.00001 0.00001 -0.00000 -0.03873 D71 0.07785 -0.00000 -0.00006 -0.00006 -0.00012 0.07774 D72 -3.12253 -0.00000 -0.00009 -0.00002 -0.00011 -3.12264 D73 -3.06778 -0.00000 -0.00000 -0.00006 -0.00006 -3.06783 D74 0.01502 -0.00000 -0.00003 -0.00002 -0.00005 0.01497 D75 0.00360 -0.00000 0.00003 -0.00002 0.00001 0.00361 D76 3.13521 -0.00000 0.00002 -0.00001 0.00001 3.13521 D77 -3.13066 0.00000 0.00001 0.00002 0.00003 -3.13063 D78 0.00094 0.00000 -0.00000 0.00003 0.00003 0.00097 D79 -3.08428 -0.00000 0.00012 0.00001 0.00013 -3.08415 D80 0.05762 -0.00000 0.00011 0.00001 0.00012 0.05774 D81 0.06786 -0.00000 0.00013 -0.00000 0.00013 0.06799 D82 -3.07343 -0.00000 0.00012 -0.00000 0.00012 -3.07330 D83 -3.13887 0.00000 -0.00001 0.00000 -0.00001 -3.13888 D84 0.00762 -0.00000 -0.00000 0.00001 0.00000 0.00763 D85 0.00241 0.00000 0.00000 0.00000 0.00001 0.00242 D86 -3.13428 -0.00000 0.00001 0.00001 0.00002 -3.13426 D87 3.13911 -0.00000 0.00001 -0.00000 0.00001 3.13911 D88 -0.00121 -0.00000 0.00001 -0.00000 0.00001 -0.00121 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00001 -0.00219 D90 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D92 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13599 0.00000 -0.00001 -0.00001 -0.00001 3.13597 D94 -0.00408 0.00000 -0.00001 -0.00000 -0.00001 -0.00409 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14099 -0.00000 0.00001 -0.00000 0.00000 3.14099 D97 3.13904 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D98 -0.00212 -0.00000 0.00000 -0.00001 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 -0.00001 0.00000 -0.00000 -3.14077 D102 0.00014 0.00000 -0.00001 0.00000 -0.00000 0.00014 D103 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001019 0.000006 NO RMS Displacement 0.000236 0.000004 NO Predicted change in Energy=-1.992462D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190493 5.354138 7.722164 2 9 0 -0.344930 7.429453 1.436673 3 9 0 2.935678 10.161181 4.811824 4 8 0 2.705946 5.928534 5.037258 5 1 0 1.759610 5.737503 4.980953 6 7 0 5.192484 6.072509 1.650276 7 7 0 4.919270 8.139454 2.530203 8 7 0 4.746499 7.191319 3.479042 9 7 0 1.871270 7.726694 8.747161 10 7 0 -0.085236 9.145726 15.957019 11 6 0 5.184474 7.417917 1.456047 12 6 0 4.908841 5.969306 2.936331 13 6 0 4.399351 7.547386 4.832449 14 6 0 2.894610 7.320925 5.129467 15 6 0 2.003305 8.103133 4.109807 16 6 0 1.188395 7.402032 3.214997 17 6 0 0.434466 8.117300 2.295932 18 6 0 0.418925 9.513449 2.279385 19 6 0 1.253408 10.205777 3.141798 20 6 0 2.035736 9.495651 4.013491 21 6 0 2.541543 7.843340 6.467333 22 6 0 2.191615 7.121848 7.591929 23 6 0 1.765831 5.502253 9.344254 24 6 0 1.638444 6.848974 9.728983 25 6 0 1.271359 7.318962 11.073960 26 6 0 1.087884 6.426653 12.139342 27 6 0 0.738947 6.892083 13.397574 28 6 0 0.568921 8.267525 13.606943 29 6 0 0.752189 9.169279 12.548529 30 6 0 1.100526 8.693366 11.295270 31 6 0 0.208280 8.751698 14.903133 32 1 0 5.385872 7.880558 0.499099 33 1 0 4.813203 5.058700 3.509570 34 1 0 1.162925 6.319441 3.177736 35 1 0 -0.289726 10.011814 1.617565 36 1 0 2.551408 8.921190 6.593052 37 1 0 1.619414 4.619199 9.951668 38 1 0 1.219645 5.359301 12.000145 39 1 0 0.599073 6.196879 14.217887 40 1 0 0.620505 10.233061 12.713470 41 1 0 1.243470 9.382787 10.470938 42 1 0 4.654532 8.595380 4.973394 43 1 0 4.976545 6.932324 5.526948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088209 0.000000 3 F 5.668602 5.442092 0.000000 4 O 2.793626 4.952253 4.244866 0.000000 5 H 2.801226 4.455749 4.580466 0.967065 0.000000 6 N 6.811449 5.705251 5.639663 4.204194 4.794816 7 N 6.493125 5.423257 3.637006 4.009026 4.664653 8 N 5.283228 5.490959 3.724978 2.861210 3.645658 9 N 2.604140 7.644811 4.748323 4.206358 4.260713 10 N 9.347081 14.623730 11.591913 11.721016 11.640166 11 C 7.244815 5.529450 4.883013 4.602873 5.194078 12 C 5.538235 5.655362 4.998266 3.044389 3.761897 13 C 4.247334 5.835530 2.995778 2.351648 3.204054 14 C 3.329582 4.913566 2.858257 1.408137 1.953844 15 C 4.543253 3.621284 2.365947 2.466323 2.532684 16 C 5.051002 2.348249 3.635348 2.791915 2.493099 17 C 6.337404 1.348672 4.094292 4.179136 3.824758 18 C 7.075463 2.374169 3.628615 5.068327 4.832564 19 C 6.737677 3.629065 2.370866 4.898718 4.858416 20 C 5.561505 4.071454 1.374831 3.771153 3.890489 21 C 2.809620 5.814685 2.875489 2.395543 2.693566 22 C 1.772502 6.664522 4.185708 2.866161 2.986676 23 C 1.683286 8.408284 6.604322 4.428967 4.369642 24 C 2.562540 8.545942 6.068936 4.898883 4.877893 25 C 3.992478 9.772507 7.075487 6.358703 6.313806 26 C 4.677339 10.844616 8.429327 7.301086 7.222789 27 C 6.056611 12.021926 9.446043 8.642477 8.556537 28 C 6.763723 12.233272 9.302773 9.136589 9.067881 29 C 6.318055 11.300620 8.099883 8.410635 8.370197 30 C 5.010545 10.043841 6.896182 7.027402 7.003007 31 C 8.187728 13.542522 10.547978 10.561443 10.485306 32 H 8.292522 5.824486 5.459331 5.620257 6.150567 33 H 4.971101 6.043485 5.590732 2.744263 3.456902 34 H 4.758102 2.556766 4.535621 2.447763 1.986524 35 H 8.069174 2.589278 4.541897 6.110771 5.812219 36 H 3.758859 6.099368 2.204090 3.376443 3.655362 37 H 2.415978 9.179396 7.672295 5.200609 5.096888 38 H 4.386764 10.877516 8.813330 7.142473 7.050082 39 H 6.740716 12.875163 10.471363 9.423104 9.320881 40 H 7.154152 11.660121 8.234148 9.044459 9.016619 41 H 4.968162 9.378511 5.957771 6.602695 6.610177 42 H 4.912523 6.233971 2.330729 3.303503 4.067934 43 H 3.882233 6.730199 3.886136 2.530417 3.474820 6 7 8 9 10 6 N 0.000000 7 N 2.263002 0.000000 8 N 2.189754 1.352444 0.000000 9 N 8.008282 6.936227 6.025500 0.000000 10 N 15.555767 14.364437 13.522770 7.604184 0.000000 11 C 1.359380 1.320893 2.082229 8.014550 15.525249 12 C 1.321000 2.207848 1.346925 6.788299 14.302754 13 C 3.595908 2.433351 1.441876 4.663509 12.100507 14 C 4.352417 3.394909 2.483987 3.781480 11.377402 15 C 4.510388 3.316522 2.958782 4.654482 12.074992 16 C 4.499857 3.864216 3.574105 5.583598 12.923688 17 C 5.218887 4.490973 4.566270 6.620826 13.709597 18 C 5.917999 4.712099 5.055627 6.865416 13.691862 19 C 5.901259 4.252327 4.626270 6.160171 12.928479 20 C 5.221853 3.514852 3.597752 5.056075 12.135437 21 C 5.776450 4.608933 3.770524 2.379178 9.932286 22 C 6.738662 5.839237 4.842324 1.342766 8.902520 23 C 8.441827 7.958033 6.792499 2.305596 7.773674 24 C 8.860000 8.015709 6.988489 1.337376 6.858176 25 C 10.282738 9.326106 8.353184 2.437239 5.387177 26 C 11.269147 10.485646 9.432443 3.716274 4.831586 27 C 12.589866 11.710286 10.701743 4.858505 3.508410 28 C 13.006050 11.901097 11.008395 5.060246 2.592685 29 C 12.168736 10.899173 10.105565 4.217083 3.509934 30 C 10.799950 9.576848 8.754581 2.832200 4.831415 31 C 14.410363 13.253590 12.391129 6.458495 1.162793 32 H 2.152127 2.100031 3.124725 8.966975 16.446306 33 H 2.151427 3.234417 2.133880 6.573091 13.987047 34 H 4.316417 4.223964 3.700400 5.787971 13.147466 35 H 6.750839 5.610016 6.064969 7.792485 14.367041 36 H 6.286597 4.767035 4.184249 2.555308 9.730683 37 H 9.153800 8.852084 7.634746 3.342273 7.711000 38 H 11.109092 10.540222 9.402351 4.075668 5.629971 39 H 13.381321 12.611093 11.554777 5.821311 3.491212 40 H 12.673099 11.249955 10.561756 4.855707 3.492990 41 H 10.215515 8.838137 8.121599 2.471475 5.649667 42 H 4.206826 2.499427 2.052543 4.768908 11.975321 43 H 3.976745 3.231242 2.076998 4.543515 11.802845 11 12 13 14 15 11 C 0.000000 12 C 2.089424 0.000000 13 C 3.468901 2.518965 0.000000 14 C 4.329769 3.270145 1.550403 0.000000 15 C 4.199024 3.791096 2.563612 1.563964 0.000000 16 C 4.366097 3.996508 3.598266 2.565724 1.398680 17 C 4.874127 5.004400 4.741206 3.836071 2.398249 18 C 5.270635 5.757766 5.121263 4.365678 2.801730 19 C 5.105604 5.599294 4.452225 3.868687 2.433207 20 C 4.557636 4.674411 3.170663 2.590849 1.396221 21 C 5.681467 4.645868 2.492366 1.479007 2.432103 22 C 6.833294 5.512374 3.559482 2.568570 3.622645 23 C 8.807991 7.152491 5.610203 4.727170 5.849821 24 C 9.018841 7.590088 5.664489 4.791267 5.768984 25 C 10.383955 9.015202 6.985197 6.162139 7.046283 26 C 11.484662 9.975184 8.100157 7.293993 8.253607 27 C 12.753011 11.299432 9.337524 8.555255 9.451342 28 C 13.025722 11.746433 9.601174 8.841521 9.606252 29 C 12.072928 10.950431 8.687360 7.940332 8.597325 30 C 10.729199 9.581003 7.345990 6.566541 7.265966 31 C 14.400194 13.154517 10.974247 10.236602 10.960777 32 H 1.081826 3.133775 4.456698 5.287710 4.952627 33 H 3.149716 1.080256 2.848656 3.379753 4.186215 34 H 4.510401 3.769981 3.836715 2.794809 2.180952 35 H 6.059806 6.716108 6.196477 5.451086 3.887457 36 H 5.965038 5.257634 2.898612 2.195613 2.671355 37 H 9.629022 7.864990 6.519872 5.672660 6.812673 38 H 11.451454 9.804846 8.140892 7.338917 8.390482 39 H 13.615484 12.078883 10.215304 9.440994 10.381665 40 H 12.469339 11.496168 9.143468 8.436183 8.970604 41 H 10.032971 9.047492 6.717205 5.958931 6.532906 42 H 3.746864 3.333251 1.087784 2.178512 2.831448 43 H 4.105030 2.764649 1.092603 2.154867 3.495603 16 17 18 19 20 16 C 0.000000 17 C 1.387335 0.000000 18 C 2.434243 1.396334 0.000000 19 C 2.805454 2.397476 1.385437 0.000000 20 C 2.395583 2.722853 2.370974 1.369732 0.000000 21 C 3.550134 4.681390 4.983340 4.277801 3.001218 22 C 4.499164 5.667987 6.089771 5.494954 4.297028 23 C 6.442854 7.634778 8.235060 7.801037 6.666116 24 C 6.552894 7.635997 8.005196 7.403201 6.311068 25 C 7.859840 8.853898 9.104229 8.441163 7.427817 26 C 8.978051 10.008895 10.353481 9.760378 8.737655 27 C 10.205240 11.173197 11.427515 10.790097 9.824522 28 C 10.446308 11.312808 11.396859 10.665112 9.782339 29 C 9.509377 10.311322 10.280313 9.476927 8.637180 30 C 8.183279 9.042321 9.078727 8.293965 7.385294 31 C 11.806554 12.625178 12.648464 11.896875 11.066948 32 H 5.022341 5.272672 5.523252 5.428421 5.116922 33 H 4.326339 5.477343 6.377133 6.268955 5.258783 34 H 1.083531 2.130851 3.400332 3.887555 3.398322 35 H 3.398175 2.138649 1.090211 2.177652 3.378559 36 H 3.946758 4.857255 4.848296 3.904628 2.692592 37 H 7.301552 8.500065 9.179259 8.815790 7.695131 38 H 9.019565 10.119032 10.601475 10.097514 9.031170 39 H 11.084371 12.076760 12.391930 11.797422 10.820148 40 H 9.927648 10.631846 10.460813 9.592612 8.845127 41 H 7.521643 8.311839 8.233984 7.375209 6.506846 42 H 4.065728 5.020589 5.103028 4.185184 2.930869 43 H 4.462714 5.698606 6.162854 5.501471 4.184442 21 22 23 24 25 21 C 0.000000 22 C 1.381201 0.000000 23 C 3.789339 2.423844 0.000000 24 C 3.527423 2.224288 1.406378 0.000000 25 C 4.807219 3.606975 2.556720 1.471260 0.000000 26 C 6.024269 4.730802 3.021034 2.508247 1.401755 27 C 7.223744 5.989036 4.406305 3.777502 2.421749 28 C 7.419245 6.334517 5.220138 4.265530 2.794493 29 C 6.476175 5.552640 4.974126 3.757540 2.422306 30 C 5.109603 4.168318 3.798986 2.478789 1.402551 31 C 8.799542 7.748789 6.624650 5.695398 4.224385 32 H 6.611461 7.815827 9.848746 10.014896 11.360999 33 H 4.654356 5.272093 6.597481 7.208694 8.652945 34 H 3.878699 4.602951 6.249579 6.589792 7.959972 35 H 6.019851 7.085335 9.179497 8.917202 9.955494 36 H 1.085202 2.089220 4.458181 3.868029 4.927901 37 H 4.835907 3.486981 1.081746 2.240948 2.944385 38 H 6.207244 4.845995 2.715238 2.748217 2.168124 39 H 8.158132 6.877142 5.059262 4.653578 3.405189 40 H 6.958116 6.195016 5.919791 4.625517 3.406402 41 H 4.481489 3.781471 4.074411 2.669591 2.150300 42 H 2.694836 3.885098 6.084114 5.895960 7.091686 43 H 2.764690 3.472161 5.188989 5.367212 6.681859 26 27 28 29 30 26 C 0.000000 27 C 1.386193 0.000000 28 C 2.410806 1.401637 0.000000 29 C 2.793228 2.430365 1.402493 0.000000 30 C 2.418802 2.791961 2.409933 1.385096 0.000000 31 C 3.717267 2.450812 1.429892 2.452421 3.717012 32 H 12.493271 13.745606 13.970266 12.973843 11.643975 33 H 9.498541 10.850507 11.413476 10.728070 9.360123 34 H 8.962562 10.244646 10.626205 9.803165 8.457764 35 H 11.200848 12.229452 12.145987 11.012785 9.865550 36 H 6.255075 7.328289 7.317937 6.226271 4.926238 37 H 2.887098 4.220841 5.270186 5.310273 4.321267 38 H 1.084425 2.129155 3.385706 3.877521 3.409843 39 H 2.147576 1.084337 2.159106 3.412530 3.876287 40 H 3.877732 3.412354 2.159696 1.084518 2.147644 41 H 3.398015 3.875996 3.396078 2.145536 1.084092 42 H 8.293080 9.444567 9.557085 8.540510 7.253046 43 H 7.687727 8.938994 9.300335 8.494219 7.169263 31 32 33 34 35 31 C 0.000000 32 H 15.331097 0.000000 33 H 12.831868 4.165786 0.000000 34 H 12.012999 5.238842 3.876096 0.000000 35 H 13.354483 6.164870 7.358866 4.263560 0.000000 36 H 8.635764 6.800982 5.435293 4.512357 5.832407 37 H 6.601958 10.685211 7.203754 6.998954 10.108530 38 H 4.578051 12.489526 9.224635 8.874683 11.477023 39 H 2.673833 14.627145 11.563841 11.055220 13.195144 40 H 2.675629 13.320430 11.360656 10.321863 11.135375 41 H 4.595023 10.902008 8.938757 7.910839 9.007141 42 H 10.880869 4.589678 3.830935 4.538238 6.141136 43 H 10.675172 5.132832 2.758072 4.520854 7.245698 36 37 38 39 40 36 H 0.000000 37 H 5.536790 0.000000 38 H 6.610394 2.214459 0.000000 39 H 8.328962 4.661631 2.450515 0.000000 40 H 6.550489 6.335678 4.961989 4.307493 0.000000 41 H 4.118468 4.806532 4.304356 4.960331 2.477902 42 H 2.674430 7.057278 8.464390 10.375944 8.880549 43 H 3.312620 6.016562 7.647940 9.758871 9.028623 41 42 43 41 H 0.000000 42 H 6.517542 0.000000 43 H 6.662106 1.782097 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): 0.3148958 0.0583606 0.0551960 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 2801.6041770117 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000147 0.000090 -0.000067 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2525 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3082 2932. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 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 -0.000001015 0.000002098 -0.000001024 2 9 -0.000002249 0.000000362 -0.000000827 3 9 -0.000004137 -0.000002790 -0.000003339 4 8 0.000004391 0.000002428 -0.000001658 5 1 -0.000005503 0.000000219 0.000000242 6 7 -0.000002084 -0.000000195 -0.000003480 7 7 -0.000001623 0.000001711 0.000000725 8 7 0.000001554 -0.000000286 -0.000004584 9 7 -0.000000554 0.000001459 0.000004080 10 7 0.000003123 -0.000000735 -0.000001931 11 6 -0.000001694 -0.000003775 0.000002697 12 6 -0.000001650 0.000000842 0.000002380 13 6 -0.000000014 0.000001484 -0.000000056 14 6 -0.000010168 -0.000002737 0.000001118 15 6 0.000002086 0.000000269 -0.000001333 16 6 -0.000000346 -0.000001597 0.000000874 17 6 0.000000471 0.000006758 0.000003626 18 6 -0.000001745 -0.000003570 -0.000001031 19 6 -0.000003905 -0.000001398 -0.000002243 20 6 0.000008195 0.000002885 0.000006628 21 6 0.000003045 0.000000181 -0.000000899 22 6 0.000002611 -0.000004500 -0.000001510 23 6 0.000001374 -0.000002642 -0.000000109 24 6 -0.000000777 0.000003265 0.000000388 25 6 0.000002111 0.000000989 -0.000001785 26 6 0.000000309 0.000001537 0.000000983 27 6 0.000001721 0.000001461 -0.000001780 28 6 0.000002338 -0.000000723 -0.000001754 29 6 0.000001602 -0.000001798 0.000001689 30 6 0.000001825 -0.000001149 -0.000000413 31 6 0.000001200 0.000002323 0.000005362 32 1 -0.000001358 -0.000000692 -0.000001024 33 1 -0.000001385 -0.000001940 -0.000001248 34 1 -0.000001699 -0.000000224 -0.000001055 35 1 -0.000000452 0.000002120 0.000000599 36 1 -0.000000939 0.000000177 0.000001347 37 1 -0.000000427 -0.000000346 0.000000308 38 1 0.000000838 -0.000001134 -0.000000294 39 1 0.000001347 -0.000000263 0.000001056 40 1 0.000002023 0.000000769 0.000000841 41 1 0.000001391 0.000000413 0.000000076 42 1 -0.000000294 0.000000686 -0.000000661 43 1 0.000000463 -0.000001938 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010168 RMS 0.000002396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005987 RMS 0.000001166 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= -2.18D-09 DEPred=-1.99D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.85D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00042 0.00296 0.00403 0.00718 0.01129 Eigenvalues --- 0.01182 0.01504 0.01534 0.01700 0.01786 Eigenvalues --- 0.01807 0.01859 0.01991 0.02062 0.02064 Eigenvalues --- 0.02084 0.02127 0.02132 0.02143 0.02169 Eigenvalues --- 0.02171 0.02190 0.02200 0.02207 0.02236 Eigenvalues --- 0.02292 0.02327 0.02399 0.02451 0.02505 Eigenvalues --- 0.02515 0.02614 0.03852 0.04727 0.04787 Eigenvalues --- 0.05529 0.06230 0.06603 0.07239 0.07486 Eigenvalues --- 0.08011 0.08459 0.09441 0.12004 0.13023 Eigenvalues --- 0.15599 0.15812 0.15872 0.15981 0.16000 Eigenvalues --- 0.16004 0.16006 0.16011 0.16071 0.16157 Eigenvalues --- 0.16341 0.17366 0.19506 0.22012 0.22076 Eigenvalues --- 0.22347 0.23013 0.23612 0.23778 0.23847 Eigenvalues --- 0.23924 0.24155 0.24308 0.24821 0.25033 Eigenvalues --- 0.25067 0.25176 0.25240 0.25839 0.26647 Eigenvalues --- 0.27506 0.28091 0.31664 0.33256 0.34379 Eigenvalues --- 0.34633 0.34747 0.34967 0.35213 0.35320 Eigenvalues --- 0.35362 0.35436 0.35463 0.35526 0.35750 Eigenvalues --- 0.35822 0.35967 0.36437 0.37163 0.39158 Eigenvalues --- 0.40012 0.41205 0.41412 0.41708 0.42368 Eigenvalues --- 0.43136 0.44548 0.45137 0.45538 0.46374 Eigenvalues --- 0.46477 0.46631 0.46886 0.47056 0.48624 Eigenvalues --- 0.48967 0.50293 0.51516 0.52093 0.52469 Eigenvalues --- 0.53880 0.54278 0.55500 0.56069 0.57475 Eigenvalues --- 0.60215 0.66724 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.07465678D-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=F Rises=F RFO-DIIS coefs: 1.06725 -0.06725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016808 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 0.00000 -0.00000 -0.00000 3.34954 R2 3.18095 0.00000 -0.00000 -0.00000 -0.00001 3.18094 R3 2.54862 0.00000 0.00000 0.00000 0.00000 2.54862 R4 2.59805 -0.00001 0.00000 -0.00001 -0.00001 2.59805 R5 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 R6 2.66099 -0.00000 0.00000 0.00001 0.00001 2.66100 R7 2.56886 -0.00000 0.00000 0.00000 0.00000 2.56886 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53746 0.00000 -0.00000 0.00000 -0.00000 2.53746 R14 2.52727 -0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04435 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92984 0.00000 0.00000 0.00001 0.00001 2.92985 R19 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95546 -0.00000 -0.00000 -0.00003 -0.00003 2.95543 R22 2.79492 -0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63848 -0.00000 0.00000 0.00000 0.00000 2.63848 R25 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63869 -0.00000 -0.00000 -0.00001 -0.00001 2.63868 R28 2.61810 -0.00000 0.00000 -0.00000 0.00000 2.61810 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58842 0.00000 -0.00000 0.00000 0.00000 2.58842 R31 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65767 0.00000 0.00000 0.00001 0.00001 2.65768 R34 2.04420 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78028 -0.00000 -0.00000 -0.00001 -0.00001 2.78027 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61953 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70210 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90737 -0.00000 -0.00000 -0.00001 -0.00002 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78567 -0.00000 0.00000 -0.00000 -0.00000 1.78567 A5 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25398 -0.00000 0.00000 -0.00001 -0.00001 2.25398 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01045 0.00000 -0.00000 0.00000 0.00000 2.01045 A10 2.15142 -0.00000 -0.00000 -0.00001 -0.00001 2.15141 A11 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21615 -0.00000 0.00000 0.00000 0.00000 2.21615 A14 2.14159 0.00000 -0.00000 0.00000 -0.00000 2.14159 A15 1.95780 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87869 0.00000 -0.00000 0.00000 -0.00000 1.87869 A17 1.90756 -0.00000 0.00000 -0.00001 -0.00001 1.90755 A18 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92153 A19 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A20 1.91352 0.00000 -0.00000 0.00000 -0.00000 1.91352 A21 1.83581 0.00000 -0.00000 -0.00001 -0.00001 1.83580 A22 1.95574 -0.00000 -0.00000 -0.00001 -0.00001 1.95572 A23 1.95683 0.00000 -0.00000 -0.00000 -0.00000 1.95683 A24 1.93388 -0.00000 -0.00000 -0.00001 -0.00001 1.93388 A25 1.93199 -0.00000 -0.00000 -0.00002 -0.00003 1.93196 A26 1.85152 0.00000 0.00000 0.00005 0.00005 1.85156 A27 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.13005 0.00000 -0.00000 0.00000 0.00000 2.13005 A29 2.05933 -0.00000 -0.00000 -0.00000 -0.00001 2.05932 A30 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A31 2.13711 0.00000 -0.00000 -0.00001 -0.00001 2.13710 A32 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A35 2.12869 0.00000 -0.00000 0.00000 0.00000 2.12869 A36 2.07781 -0.00000 -0.00000 -0.00001 -0.00001 2.07781 A37 2.06178 0.00000 -0.00000 0.00001 0.00000 2.06179 A38 2.14238 -0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07270 0.00000 -0.00000 0.00001 0.00001 2.07271 A40 2.04648 0.00000 -0.00000 0.00000 -0.00000 2.04648 A41 2.08569 0.00000 0.00000 0.00001 0.00001 2.08569 A42 2.15041 -0.00000 0.00000 -0.00001 -0.00000 2.15040 A43 2.23000 -0.00000 0.00000 0.00000 0.00000 2.23000 A44 2.04143 0.00000 0.00000 0.00001 0.00001 2.04144 A45 2.01175 -0.00000 -0.00000 -0.00001 -0.00001 2.01174 A46 1.96694 0.00000 -0.00000 -0.00000 -0.00000 1.96694 A47 2.19068 0.00000 -0.00000 0.00000 0.00000 2.19068 A48 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A49 1.95059 -0.00000 0.00000 0.00000 0.00000 1.95059 A50 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09834 A51 2.23423 0.00000 -0.00000 0.00000 0.00000 2.23424 A52 1.99529 0.00000 -0.00000 -0.00000 -0.00001 1.99529 A53 2.10008 -0.00000 0.00000 -0.00001 -0.00001 2.10007 A54 2.18778 0.00000 0.00000 0.00001 0.00001 2.18779 A55 2.12246 -0.00000 -0.00000 0.00000 0.00000 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 -0.00000 0.00000 -0.00000 -0.00000 2.08050 A58 2.10492 0.00000 -0.00000 0.00000 0.00000 2.10492 A59 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06869 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 0.00000 -0.00000 0.00000 0.00000 2.08933 A62 2.09888 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A66 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A67 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 -0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 -0.00000 -0.00000 0.00000 0.00000 2.10610 A71 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09748 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D1 -0.00676 -0.00000 -0.00000 -0.00001 -0.00001 -0.00677 D2 3.08063 0.00000 0.00000 0.00002 0.00002 3.08066 D3 0.00175 0.00000 -0.00000 0.00001 0.00001 0.00176 D4 3.13664 -0.00000 -0.00000 0.00001 0.00001 3.13665 D5 -2.88425 -0.00000 -0.00001 -0.00006 -0.00008 -2.88433 D6 -0.78173 -0.00000 -0.00001 -0.00008 -0.00009 -0.78182 D7 1.29810 0.00000 -0.00001 -0.00003 -0.00004 1.29806 D8 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D11 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D12 -0.00378 0.00000 -0.00000 -0.00001 -0.00001 -0.00379 D13 -3.11437 0.00000 -0.00000 0.00001 0.00001 -3.11436 D14 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00102 D15 -3.13312 -0.00000 0.00000 0.00000 0.00000 -3.13311 D16 0.00545 -0.00000 0.00000 0.00001 0.00001 0.00546 D17 -3.13792 0.00000 0.00000 0.00001 0.00001 -3.13791 D18 3.11281 -0.00000 0.00000 -0.00001 -0.00001 3.11280 D19 -0.03056 -0.00000 0.00000 -0.00001 -0.00001 -0.03057 D20 1.78162 0.00000 -0.00000 -0.00001 -0.00001 1.78161 D21 -0.33478 -0.00000 -0.00000 -0.00002 -0.00002 -0.33480 D22 -2.41190 -0.00000 -0.00000 -0.00001 -0.00001 -2.41191 D23 -1.32235 0.00000 -0.00000 0.00001 0.00001 -1.32234 D24 2.84443 0.00000 -0.00000 0.00000 0.00000 2.84443 D25 0.76732 0.00000 -0.00000 0.00001 0.00001 0.76733 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07967 -0.00000 -0.00000 -0.00003 -0.00003 -3.07970 D28 -0.00886 0.00000 -0.00000 0.00001 0.00001 -0.00886 D29 -3.14101 -0.00000 -0.00000 -0.00001 -0.00001 -3.14102 D30 1.14118 -0.00000 0.00001 -0.00008 -0.00007 1.14111 D31 -0.97568 0.00000 0.00001 -0.00006 -0.00005 -0.97574 D32 -3.02485 -0.00000 0.00000 -0.00010 -0.00009 -3.02495 D33 -3.05040 -0.00000 0.00001 -0.00007 -0.00007 -3.05047 D34 1.11592 0.00000 0.00001 -0.00005 -0.00005 1.11587 D35 -0.93325 -0.00000 0.00000 -0.00009 -0.00009 -0.93334 D36 -0.96181 -0.00000 0.00000 -0.00007 -0.00007 -0.96188 D37 -3.07868 0.00000 0.00001 -0.00005 -0.00004 -3.07873 D38 1.15533 -0.00000 0.00000 -0.00009 -0.00009 1.15525 D39 -0.04205 0.00000 -0.00000 -0.00002 -0.00003 -0.04208 D40 -3.12971 0.00000 -0.00000 -0.00003 -0.00004 -3.12975 D41 2.00251 0.00000 -0.00001 -0.00004 -0.00005 2.00247 D42 -1.08515 0.00000 -0.00001 -0.00005 -0.00006 -1.08521 D43 -2.18283 -0.00000 -0.00001 -0.00005 -0.00005 -2.18288 D44 1.01269 -0.00000 -0.00001 -0.00006 -0.00006 1.01263 D45 0.11146 0.00000 0.00001 0.00009 0.00010 0.11155 D46 -3.02610 -0.00000 0.00001 0.00006 0.00007 -3.02603 D47 -1.93257 0.00000 0.00001 0.00011 0.00013 -1.93244 D48 1.21306 -0.00000 0.00001 0.00009 0.00010 1.21316 D49 2.25154 0.00000 0.00001 0.00010 0.00012 2.25166 D50 -0.88601 0.00000 0.00001 0.00008 0.00009 -0.88593 D51 -3.11139 -0.00000 -0.00000 -0.00002 -0.00002 -3.11141 D52 -0.02719 -0.00000 0.00000 -0.00000 -0.00000 -0.02719 D53 -0.02156 -0.00000 -0.00000 -0.00001 -0.00001 -0.02158 D54 3.06264 -0.00000 0.00000 0.00001 0.00001 3.06265 D55 0.05297 -0.00000 0.00000 0.00001 0.00001 0.05298 D56 -3.12636 0.00000 0.00000 0.00004 0.00004 -3.12632 D57 -3.03568 -0.00000 0.00000 -0.00000 -0.00000 -3.03568 D58 0.06818 0.00000 0.00000 0.00003 0.00003 0.06820 D59 3.13906 -0.00000 -0.00000 -0.00001 -0.00001 3.13905 D60 -0.05233 0.00000 0.00000 -0.00000 -0.00000 -0.05233 D61 0.05266 -0.00000 -0.00000 -0.00003 -0.00004 0.05262 D62 -3.13873 0.00000 -0.00000 -0.00002 -0.00003 -3.13876 D63 -3.10965 0.00000 0.00000 0.00001 0.00002 -3.10964 D64 0.08325 0.00000 0.00000 0.00001 0.00001 0.08326 D65 0.08246 -0.00000 -0.00000 0.00000 0.00000 0.08247 D66 -3.00781 -0.00000 -0.00000 -0.00000 -0.00000 -3.00782 D67 -0.03632 0.00000 0.00000 0.00001 0.00001 -0.03631 D68 3.05147 0.00000 0.00000 0.00002 0.00002 3.05148 D69 3.06431 0.00000 -0.00000 0.00001 0.00000 3.06432 D70 -0.03873 -0.00000 -0.00000 -0.00003 -0.00003 -0.03876 D71 0.07774 -0.00000 -0.00001 -0.00007 -0.00007 0.07766 D72 -3.12264 -0.00000 -0.00001 -0.00004 -0.00004 -3.12268 D73 -3.06783 -0.00000 -0.00000 -0.00004 -0.00005 -3.06788 D74 0.01497 -0.00000 -0.00000 -0.00001 -0.00001 0.01496 D75 0.00361 -0.00000 0.00000 -0.00001 -0.00001 0.00360 D76 3.13521 -0.00000 0.00000 0.00001 0.00001 3.13522 D77 -3.13063 0.00000 0.00000 -0.00001 -0.00001 -3.13064 D78 0.00097 0.00000 0.00000 0.00001 0.00001 0.00098 D79 -3.08415 -0.00000 0.00001 -0.00023 -0.00022 -3.08437 D80 0.05774 -0.00000 0.00001 -0.00023 -0.00022 0.05753 D81 0.06799 -0.00000 0.00001 -0.00025 -0.00024 0.06775 D82 -3.07330 -0.00000 0.00001 -0.00024 -0.00024 -3.07354 D83 -3.13888 0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00763 0.00000 0.00000 -0.00002 -0.00002 0.00761 D85 0.00242 -0.00000 0.00000 -0.00001 -0.00001 0.00241 D86 -3.13426 -0.00000 0.00000 -0.00002 -0.00002 -3.13428 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00219 0.00000 -0.00000 0.00001 0.00001 -0.00218 D90 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D91 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00082 D92 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13597 0.00000 -0.00000 0.00002 0.00002 3.13599 D94 -0.00409 0.00000 -0.00000 0.00001 0.00001 -0.00408 D95 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00104 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13903 0.00000 -0.00000 0.00001 0.00001 3.13904 D98 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14077 0.00000 -0.00000 0.00000 0.00000 -3.14077 D102 0.00014 0.00000 -0.00000 0.00001 0.00000 0.00014 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 0.00000 -0.00001 -0.00000 -3.14054 D106 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000792 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-1.006352D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190541 5.354165 7.722154 2 9 0 -0.344763 7.429390 1.436396 3 9 0 2.935421 10.161259 4.811841 4 8 0 2.705861 5.928601 5.037214 5 1 0 1.759525 5.737553 4.980927 6 7 0 5.192605 6.072418 1.650477 7 7 0 4.919271 8.139420 2.530240 8 7 0 4.746485 7.191347 3.479138 9 7 0 1.871206 7.726700 8.747162 10 7 0 -0.085105 9.145677 15.957077 11 6 0 5.184561 7.417814 1.456153 12 6 0 4.908892 5.969300 2.936526 13 6 0 4.399238 7.547494 4.832501 14 6 0 2.894481 7.321002 5.129440 15 6 0 2.003229 8.103166 4.109724 16 6 0 1.188428 7.402035 3.214839 17 6 0 0.434515 8.117273 2.295736 18 6 0 0.418877 9.513418 2.279219 19 6 0 1.253256 10.205778 3.141707 20 6 0 2.035584 9.495689 4.013430 21 6 0 2.541375 7.843391 6.467307 22 6 0 2.191554 7.121875 7.591919 23 6 0 1.765928 5.502253 9.344256 24 6 0 1.638461 6.848968 9.728992 25 6 0 1.271401 7.318944 11.073977 26 6 0 1.087751 6.426612 12.139309 27 6 0 0.738838 6.892033 13.397552 28 6 0 0.569013 8.267489 13.606983 29 6 0 0.752453 9.169265 12.548620 30 6 0 1.100762 8.693361 11.295347 31 6 0 0.208396 8.751655 14.903184 32 1 0 5.385999 7.880388 0.499181 33 1 0 4.813249 5.058732 3.509827 34 1 0 1.163019 6.319443 3.177569 35 1 0 -0.289759 10.011753 1.617360 36 1 0 2.551139 8.921242 6.593027 37 1 0 1.619593 4.619185 9.951672 38 1 0 1.219338 5.359244 12.000063 39 1 0 0.598826 6.196809 14.217825 40 1 0 0.620925 10.233059 12.713608 41 1 0 1.243837 9.382803 10.471056 42 1 0 4.654380 8.595506 4.973392 43 1 0 4.976411 6.932493 5.527072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088376 0.000000 3 F 5.668591 5.442090 0.000000 4 O 2.793642 4.952228 4.244865 0.000000 5 H 2.801265 4.455788 4.580448 0.967067 0.000000 6 N 6.811280 5.705229 5.639833 4.204113 4.794796 7 N 6.493041 5.423163 3.637196 4.008968 4.664636 8 N 5.283112 5.490926 3.725108 2.861167 3.645657 9 N 2.604139 7.645012 4.748303 4.206367 4.260716 10 N 9.347089 14.624063 11.591862 11.721027 11.640181 11 C 7.244693 5.529372 4.883212 4.602794 5.194053 12 C 5.538056 5.655364 4.998391 3.044322 3.761887 13 C 4.247250 5.835497 2.995823 2.351647 3.204060 14 C 3.329586 4.913555 2.858253 1.408141 1.953840 15 C 4.543319 3.621287 2.365946 2.466305 2.532689 16 C 5.051127 2.348251 3.635343 2.791892 2.493135 17 C 6.337540 1.348674 4.094288 4.179115 3.824785 18 C 7.075572 2.374167 3.628618 5.068308 4.832569 19 C 6.737741 3.629060 2.370867 4.898699 4.858403 20 C 5.561552 4.071456 1.374827 3.771143 3.890482 21 C 2.809622 5.814745 2.875474 2.395546 2.693542 22 C 1.772501 6.664678 4.185694 2.866170 2.986683 23 C 1.683283 8.408515 6.604305 4.428979 4.369673 24 C 2.562543 8.546181 6.068917 4.898897 4.877911 25 C 3.992480 9.772776 7.075456 6.358713 6.313820 26 C 4.677344 10.844815 8.429310 7.301099 7.222777 27 C 6.056618 12.022154 9.446018 8.642490 8.556529 28 C 6.763728 12.233584 9.302730 9.136599 9.067896 29 C 6.318058 11.300998 8.099824 8.410643 8.370234 30 C 5.010545 10.044207 6.896126 7.027408 7.003047 31 C 8.187737 13.542849 10.547932 10.561455 10.485323 32 H 8.292412 5.824380 5.459555 5.620174 6.150537 33 H 4.970873 6.043527 5.590819 2.744207 3.456901 34 H 4.758237 2.556770 4.535615 2.447733 1.986584 35 H 8.069295 2.589280 4.541900 6.110750 5.812223 36 H 3.758856 6.099403 2.204073 3.376447 3.655325 37 H 2.415973 9.179644 7.672278 5.200619 5.096923 38 H 4.386772 10.877637 8.813333 7.142492 7.050049 39 H 6.740723 12.875346 10.471346 9.423117 9.320859 40 H 7.154154 11.660559 8.234074 9.044465 9.016670 41 H 4.968163 9.378942 5.957699 6.602701 6.610242 42 H 4.912483 6.233908 2.330773 3.303510 4.067940 43 H 3.882084 6.730188 3.886145 2.530446 3.474840 6 7 8 9 10 6 N 0.000000 7 N 2.263004 0.000000 8 N 2.189754 1.352444 0.000000 9 N 8.008200 6.936221 6.025439 0.000000 10 N 15.555639 14.364410 13.522671 7.604178 0.000000 11 C 1.359381 1.320892 2.082226 8.014521 15.525195 12 C 1.321002 2.207849 1.346923 6.788187 14.302592 13 C 3.595907 2.433355 1.441878 4.663436 12.100401 14 C 4.352415 3.394912 2.483994 3.781480 11.377394 15 C 4.510426 3.316532 2.958802 4.654567 12.075088 16 C 4.499837 3.864143 3.574075 5.583743 12.923884 17 C 5.218928 4.490938 4.566275 6.620992 13.709845 18 C 5.918130 4.712158 5.055691 6.865560 13.692079 19 C 5.901431 4.252458 4.626371 6.160261 12.928601 20 C 5.221983 3.514964 3.597839 5.056141 12.135507 21 C 5.776435 4.608961 3.770521 2.379177 9.932275 22 C 6.738575 5.839215 4.842259 1.342766 8.902517 23 C 8.441648 7.957954 6.792376 2.305595 7.773690 24 C 8.859874 8.015673 6.988399 1.337376 6.858177 25 C 10.282607 9.326070 8.353088 2.437232 5.387181 26 C 11.269022 10.485631 9.432376 3.716274 4.831589 27 C 12.589740 11.710272 10.701671 4.858503 3.508412 28 C 13.005920 11.901066 11.008297 5.060239 2.592687 29 C 12.168603 10.899123 10.105442 4.217070 3.509934 30 C 10.799816 9.576793 8.754455 2.832184 4.831417 31 C 14.410235 13.253563 12.391031 6.458489 1.162792 32 H 2.152125 2.100032 3.124724 8.966972 16.446291 33 H 2.151430 3.234419 2.133880 6.572926 13.986816 34 H 4.316316 4.223835 3.700323 5.788115 13.147670 35 H 6.750982 5.610078 6.065036 7.792645 14.367305 36 H 6.286647 4.767130 4.184303 2.555296 9.730652 37 H 9.153586 8.851982 7.634603 3.342275 7.711032 38 H 11.108978 10.540229 9.402316 4.075677 5.629973 39 H 13.381199 12.611091 11.554721 5.821312 3.491215 40 H 12.672965 11.249893 10.561615 4.855691 3.492988 41 H 10.215382 8.838064 8.121450 2.471453 5.649667 42 H 4.206830 2.499435 2.052545 4.768880 11.975255 43 H 3.976739 3.231245 2.076995 4.543351 11.802632 11 12 13 14 15 11 C 0.000000 12 C 2.089423 0.000000 13 C 3.468901 2.518961 0.000000 14 C 4.329767 3.270141 1.550408 0.000000 15 C 4.199050 3.791129 2.563599 1.563948 0.000000 16 C 4.366040 3.996503 3.598234 2.565712 1.398679 17 C 4.874124 5.004443 4.741187 3.836061 2.398252 18 C 5.270744 5.757869 5.121268 4.365669 2.801737 19 C 5.105781 5.599421 4.452243 3.868674 2.433206 20 C 4.557772 4.674510 3.170678 2.590839 1.396223 21 C 5.681480 4.645833 2.492348 1.479007 2.432136 22 C 6.833250 5.512263 3.559412 2.568572 3.622718 23 C 8.807871 7.152298 5.610104 4.727171 5.849905 24 C 9.018774 7.589936 5.664402 4.791271 5.769077 25 C 10.383889 9.015043 6.985101 6.162135 7.046375 26 C 11.484605 9.975043 8.100109 7.294002 8.253677 27 C 12.752957 11.299286 9.337465 8.555260 9.451417 28 C 13.025663 11.746271 9.601070 8.841514 9.606347 29 C 12.072861 10.950256 8.687213 7.940314 8.597440 30 C 10.729128 9.580828 7.345838 6.566522 7.266083 31 C 14.400139 13.154356 10.974144 10.236596 10.960874 32 H 1.081826 3.133774 4.456700 5.287710 4.952654 33 H 3.149716 1.080257 2.848650 3.379746 4.186248 34 H 4.510265 3.769916 3.836668 2.794796 2.180948 35 H 6.059925 6.716219 6.196483 5.451077 3.887464 36 H 5.965122 5.257657 2.898639 2.195618 2.671376 37 H 9.628871 7.864768 6.519765 5.672660 6.812757 38 H 11.451408 9.804728 8.140894 7.338941 8.390533 39 H 13.615436 12.078747 10.215272 9.441005 10.381727 40 H 12.469270 11.495984 9.143291 8.436157 8.970732 41 H 10.032895 9.047308 6.717010 5.958902 6.533047 42 H 3.746868 3.333250 1.087786 2.178522 2.831418 43 H 4.105027 2.764639 1.092604 2.154874 3.495593 16 17 18 19 20 16 C 0.000000 17 C 1.387336 0.000000 18 C 2.434241 1.396330 0.000000 19 C 2.805446 2.397468 1.385437 0.000000 20 C 2.395581 2.722853 2.370980 1.369732 0.000000 21 C 3.550184 4.681440 4.983379 4.277819 3.001237 22 C 4.499287 5.668119 6.089881 5.495021 4.297081 23 C 6.443014 7.634961 8.235213 7.801128 6.666179 24 C 6.553060 7.636189 8.005361 7.403302 6.311140 25 C 7.860015 8.854108 9.104410 8.441271 7.427888 26 C 8.978182 10.009045 10.353605 9.760447 8.737707 27 C 10.205384 11.173368 11.427658 10.790175 9.824577 28 C 10.446499 11.313044 11.397066 10.665231 9.782410 29 C 9.509607 10.311615 10.280579 9.477087 8.637270 30 C 8.183509 9.042609 9.078989 8.294125 7.385387 31 C 11.806750 12.625424 12.648680 11.896998 11.067021 32 H 5.022273 5.272658 5.523370 5.428623 5.117072 33 H 4.326363 5.477409 6.377235 6.269062 5.258861 34 H 1.083532 2.130855 3.400332 3.887548 3.398319 35 H 3.398177 2.138649 1.090211 2.177654 3.378565 36 H 3.946787 4.857281 4.848315 3.904631 2.692602 37 H 7.301717 8.500258 9.179421 8.815886 7.695196 38 H 9.019651 10.119123 10.601543 10.097550 9.031209 39 H 11.084489 12.076895 12.392038 11.797479 10.820192 40 H 9.927909 10.632185 10.461128 9.592804 8.845229 41 H 7.521915 8.312186 8.234308 7.375415 6.506961 42 H 4.065674 5.020540 5.103001 4.185176 2.930861 43 H 4.462702 5.698602 6.162860 5.501477 4.184441 21 22 23 24 25 21 C 0.000000 22 C 1.381200 0.000000 23 C 3.789338 2.423843 0.000000 24 C 3.527424 2.224291 1.406382 0.000000 25 C 4.807213 3.606972 2.556728 1.471257 0.000000 26 C 6.024276 4.730806 3.021040 2.508245 1.401754 27 C 7.223747 5.989038 4.406315 3.777500 2.421750 28 C 7.419235 6.334513 5.220151 4.265529 2.794495 29 C 6.476152 5.552630 4.974139 3.757538 2.422306 30 C 5.109578 4.168306 3.798996 2.478785 1.402550 31 C 8.799532 7.748787 6.624666 5.695399 4.224390 32 H 6.611489 7.815802 9.848644 10.014853 11.360962 33 H 4.654291 5.271937 6.597230 7.208484 8.652723 34 H 3.878745 4.603072 6.249746 6.589961 7.960151 35 H 6.019892 7.085455 9.179671 8.917389 9.955705 36 H 1.085202 2.089213 4.458173 3.868020 4.927881 37 H 4.835906 3.486980 1.081747 2.240953 2.944402 38 H 6.207267 4.846009 2.715239 2.748218 2.168125 39 H 8.158141 6.877147 5.059269 4.653576 3.405190 40 H 6.958083 6.195001 5.919805 4.625515 3.406403 41 H 4.481451 3.781454 4.074424 2.669590 2.150300 42 H 2.694856 3.885072 6.084063 5.895922 7.091636 43 H 2.764630 3.472015 5.188804 5.367031 6.681662 26 27 28 29 30 26 C 0.000000 27 C 1.386193 0.000000 28 C 2.410806 1.401635 0.000000 29 C 2.793225 2.430361 1.402492 0.000000 30 C 2.418800 2.791959 2.409934 1.385098 0.000000 31 C 3.717270 2.450814 1.429895 2.452422 3.717015 32 H 12.493238 13.745578 13.970243 12.973817 11.643942 33 H 9.498337 10.850296 11.413248 10.727829 9.359884 34 H 8.962697 10.244796 10.626401 9.803400 8.457996 35 H 11.200991 12.229620 12.146234 11.013103 9.865858 36 H 6.255073 7.328280 7.317909 6.226225 4.926189 37 H 2.887110 4.220860 5.270212 5.310301 4.321291 38 H 1.084425 2.129154 3.385705 3.877519 3.409841 39 H 2.147576 1.084338 2.159105 3.412528 3.876285 40 H 3.877730 3.412351 2.159694 1.084518 2.147645 41 H 3.398014 3.875995 3.396078 2.145536 1.084093 42 H 8.293088 9.444562 9.557024 8.540393 7.252923 43 H 7.687605 8.938854 9.300125 8.493945 7.168983 31 32 33 34 35 31 C 0.000000 32 H 15.331079 0.000000 33 H 12.831639 4.165786 0.000000 34 H 12.013202 5.238690 3.876076 0.000000 35 H 13.354743 6.165004 7.358977 4.263563 0.000000 36 H 8.635735 6.801086 5.435278 4.512382 5.832425 37 H 6.601989 10.685076 7.203472 6.999129 10.108717 38 H 4.578052 12.489497 9.224458 8.874771 11.477096 39 H 2.673835 14.627121 11.563642 11.055343 13.195268 40 H 2.675628 13.320407 11.360407 10.322127 11.135756 41 H 4.595024 10.901975 8.938513 7.911110 9.007521 42 H 10.880806 4.589687 3.830931 4.538177 6.141110 43 H 10.674961 5.132832 2.758057 4.520836 7.245705 36 37 38 39 40 36 H 0.000000 37 H 5.536783 0.000000 38 H 6.610414 2.214453 0.000000 39 H 8.328962 4.661644 2.450513 0.000000 40 H 6.550428 6.335710 4.961987 4.307491 0.000000 41 H 4.118397 4.806559 4.304357 4.960330 2.477901 42 H 2.674499 7.057218 8.464456 10.375972 8.880388 43 H 3.312601 6.016370 7.647897 9.758774 9.028306 41 42 43 41 H 0.000000 42 H 6.517358 0.000000 43 H 6.661765 1.782099 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): 0.3148944 0.0583602 0.0551956 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 2801.6005879329 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000136 -0.000064 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2171 1840. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 0.000001723 -0.000002228 2 9 -0.000002486 0.000000598 0.000000101 3 9 -0.000002145 -0.000001112 -0.000002418 4 8 0.000001868 0.000003494 0.000001090 5 1 -0.000003352 -0.000000183 0.000000324 6 7 -0.000002375 0.000000384 -0.000001481 7 7 -0.000000825 0.000001263 0.000001463 8 7 -0.000001052 0.000001052 -0.000002275 9 7 -0.000000916 0.000001392 0.000004874 10 7 0.000003051 -0.000000344 -0.000000854 11 6 -0.000001701 -0.000004442 0.000000409 12 6 -0.000000584 -0.000000292 0.000000445 13 6 0.000002115 0.000001103 -0.000001131 14 6 -0.000005539 -0.000007086 0.000000523 15 6 -0.000001257 0.000005006 -0.000003679 16 6 -0.000001002 -0.000002570 0.000001059 17 6 0.000000802 0.000003723 0.000003079 18 6 -0.000001722 -0.000000962 -0.000001070 19 6 -0.000002359 -0.000000911 -0.000002215 20 6 0.000004503 -0.000000024 0.000006107 21 6 0.000002002 0.000001429 0.000001078 22 6 0.000001404 -0.000004660 -0.000003322 23 6 -0.000000411 -0.000002054 0.000002082 24 6 0.000001123 0.000002735 -0.000003109 25 6 0.000001550 -0.000000341 -0.000000353 26 6 0.000000182 0.000001086 0.000002134 27 6 0.000002044 -0.000000409 -0.000002015 28 6 0.000001924 0.000000540 -0.000000028 29 6 0.000001931 -0.000001378 0.000000332 30 6 0.000001209 0.000000988 0.000000723 31 6 0.000001559 0.000001217 0.000002679 32 1 -0.000001520 -0.000000387 -0.000000653 33 1 -0.000001206 -0.000001321 -0.000001798 34 1 -0.000001133 0.000000427 -0.000001524 35 1 0.000000090 0.000001871 0.000000712 36 1 -0.000000107 -0.000000239 0.000000703 37 1 -0.000000007 0.000000132 0.000000194 38 1 0.000000753 -0.000000511 -0.000000190 39 1 0.000001395 -0.000000111 0.000000770 40 1 0.000002017 0.000000661 0.000000642 41 1 0.000001358 0.000000090 0.000000272 42 1 -0.000001175 -0.000000049 -0.000000293 43 1 0.000000022 -0.000001529 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007086 RMS 0.000001992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003339 RMS 0.000000907 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= -1.17D-09 DEPred=-1.01D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.12D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00038 0.00306 0.00396 0.00684 0.01154 Eigenvalues --- 0.01189 0.01502 0.01536 0.01691 0.01786 Eigenvalues --- 0.01808 0.01854 0.02005 0.02062 0.02064 Eigenvalues --- 0.02084 0.02127 0.02131 0.02154 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02219 0.02232 Eigenvalues --- 0.02297 0.02345 0.02398 0.02448 0.02515 Eigenvalues --- 0.02532 0.02663 0.03785 0.04737 0.04819 Eigenvalues --- 0.05520 0.06239 0.06604 0.07250 0.07509 Eigenvalues --- 0.07777 0.08459 0.09491 0.11909 0.12965 Eigenvalues --- 0.15268 0.15697 0.15918 0.15981 0.15996 Eigenvalues --- 0.16004 0.16006 0.16010 0.16057 0.16096 Eigenvalues --- 0.16289 0.16805 0.19358 0.21969 0.22048 Eigenvalues --- 0.22373 0.23014 0.23617 0.23669 0.23823 Eigenvalues --- 0.23940 0.23999 0.24300 0.24939 0.25047 Eigenvalues --- 0.25066 0.25170 0.25754 0.25839 0.26285 Eigenvalues --- 0.27752 0.28087 0.32091 0.32974 0.34373 Eigenvalues --- 0.34709 0.34795 0.34969 0.35221 0.35318 Eigenvalues --- 0.35363 0.35427 0.35452 0.35527 0.35739 Eigenvalues --- 0.35821 0.35917 0.36504 0.37706 0.39329 Eigenvalues --- 0.40255 0.40903 0.41544 0.41707 0.42372 Eigenvalues --- 0.43183 0.44192 0.45075 0.45553 0.46266 Eigenvalues --- 0.46466 0.46599 0.46807 0.47060 0.48608 Eigenvalues --- 0.48965 0.50878 0.51564 0.51830 0.52158 Eigenvalues --- 0.53798 0.54270 0.55328 0.56055 0.57039 Eigenvalues --- 0.60608 0.66824 1.26562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.96294760D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.83823524D-04 Quartic linear search produced a step of 0.25399. Iteration 1 RMS(Cart)= 0.00011284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34954 -0.00000 -0.00000 -0.00001 -0.00001 3.34954 R2 3.18094 0.00000 -0.00000 0.00000 0.00000 3.18094 R3 2.54862 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59805 -0.00000 -0.00000 -0.00001 -0.00001 2.59804 R5 1.82749 0.00000 0.00000 0.00000 0.00001 1.82750 R6 2.66100 -0.00000 0.00000 -0.00001 -0.00000 2.66100 R7 2.56886 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 -0.00000 -0.00000 2.54531 R12 2.72475 -0.00000 0.00000 -0.00000 0.00000 2.72476 R13 2.53746 0.00000 -0.00000 0.00001 0.00001 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92985 0.00000 0.00000 0.00001 0.00001 2.92986 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06473 R21 2.95543 0.00000 -0.00001 0.00000 -0.00001 2.95543 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63848 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63868 -0.00000 -0.00000 -0.00001 -0.00001 2.63867 R28 2.61810 -0.00000 0.00000 -0.00000 -0.00000 2.61810 R29 2.06020 -0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58842 0.00000 0.00000 0.00000 0.00000 2.58842 R31 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R32 2.05074 -0.00000 0.00000 0.00000 0.00000 2.05074 R33 2.65768 0.00000 0.00000 0.00000 0.00001 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 -0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65043 0.00000 -0.00000 -0.00000 -0.00000 2.65043 R38 2.61953 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 -0.00000 -0.00000 -0.00000 2.64870 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 -0.00000 0.00000 0.00000 0.00000 2.61746 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 -0.00001 -0.00001 1.90734 A3 1.78765 -0.00000 -0.00000 -0.00000 -0.00000 1.78765 A4 1.78567 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25398 -0.00000 -0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01045 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21615 -0.00000 0.00000 -0.00001 -0.00001 2.21614 A14 2.14159 0.00000 -0.00000 0.00001 0.00001 2.14159 A15 1.95781 -0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87869 0.00000 -0.00000 -0.00000 -0.00000 1.87869 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92153 -0.00000 0.00000 -0.00001 -0.00001 1.92152 A19 1.88464 0.00000 0.00000 0.00001 0.00001 1.88465 A20 1.91352 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83580 0.00000 -0.00000 0.00001 0.00000 1.83581 A22 1.95572 0.00000 -0.00000 0.00000 -0.00000 1.95572 A23 1.95683 -0.00000 -0.00000 -0.00000 -0.00000 1.95683 A24 1.93388 -0.00000 -0.00000 -0.00001 -0.00002 1.93386 A25 1.93196 -0.00000 -0.00001 -0.00002 -0.00003 1.93193 A26 1.85156 0.00000 0.00001 0.00003 0.00004 1.85161 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A28 2.13005 -0.00000 0.00000 0.00000 0.00000 2.13006 A29 2.05932 0.00000 -0.00000 0.00000 0.00000 2.05933 A30 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A31 2.13710 0.00000 -0.00000 0.00000 0.00000 2.13710 A32 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A33 2.06368 -0.00000 -0.00000 -0.00000 -0.00000 2.06368 A34 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08974 A35 2.12869 0.00000 0.00000 0.00000 0.00001 2.12870 A36 2.07781 -0.00000 -0.00000 -0.00001 -0.00001 2.07780 A37 2.06179 0.00000 0.00000 0.00001 0.00001 2.06180 A38 2.14238 -0.00000 0.00000 -0.00000 -0.00000 2.14238 A39 2.07271 0.00000 0.00000 0.00001 0.00001 2.07272 A40 2.04648 0.00000 -0.00000 0.00001 0.00001 2.04649 A41 2.08569 -0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15040 -0.00000 -0.00000 -0.00001 -0.00001 2.15039 A43 2.23000 -0.00000 0.00000 -0.00001 -0.00001 2.22999 A44 2.04144 0.00000 0.00000 0.00001 0.00001 2.04145 A45 2.01174 0.00000 -0.00000 -0.00000 -0.00001 2.01174 A46 1.96694 0.00000 -0.00000 0.00000 0.00000 1.96694 A47 2.19068 0.00000 0.00000 0.00000 0.00000 2.19068 A48 2.12427 -0.00000 -0.00000 -0.00000 -0.00001 2.12426 A49 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A50 2.09834 0.00000 -0.00000 0.00000 0.00000 2.09834 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23424 A52 1.99529 0.00000 -0.00000 0.00000 0.00000 1.99529 A53 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A54 2.18779 -0.00000 0.00000 -0.00000 0.00000 2.18779 A55 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 -0.00000 -0.00000 -0.00000 -0.00000 2.08050 A58 2.10492 0.00000 0.00000 0.00000 0.00000 2.10492 A59 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 0.00000 -0.00000 0.00000 0.00000 2.06868 A61 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 -0.00000 -0.00000 0.00000 0.00000 2.09888 A63 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A65 2.09241 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A67 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A71 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09747 0.00000 -0.00000 0.00000 -0.00000 2.09747 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00677 -0.00000 -0.00000 -0.00000 -0.00000 -0.00677 D2 3.08066 0.00000 0.00001 0.00001 0.00001 3.08067 D3 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00176 D4 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D5 -2.88433 -0.00000 -0.00002 -0.00004 -0.00006 -2.88439 D6 -0.78182 -0.00000 -0.00002 -0.00005 -0.00008 -0.78190 D7 1.29806 0.00000 -0.00001 -0.00002 -0.00003 1.29804 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 -0.00000 -0.00001 -0.00001 3.13609 D10 -0.00444 0.00000 -0.00000 0.00001 0.00001 -0.00443 D11 3.13903 -0.00000 -0.00000 -0.00000 -0.00001 3.13902 D12 -0.00379 0.00000 -0.00000 0.00002 0.00001 -0.00377 D13 -3.11436 0.00000 0.00000 0.00002 0.00002 -3.11434 D14 0.00102 -0.00000 0.00000 -0.00001 -0.00001 0.00101 D15 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D16 0.00546 -0.00000 0.00000 -0.00002 -0.00002 0.00544 D17 -3.13791 -0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11280 -0.00000 -0.00000 -0.00002 -0.00003 3.11277 D19 -0.03057 -0.00000 -0.00000 -0.00001 -0.00001 -0.03058 D20 1.78161 -0.00000 -0.00000 -0.00001 -0.00002 1.78159 D21 -0.33480 0.00000 -0.00000 -0.00000 -0.00001 -0.33481 D22 -2.41191 -0.00000 -0.00000 -0.00001 -0.00001 -2.41192 D23 -1.32234 -0.00000 0.00000 -0.00001 -0.00001 -1.32235 D24 2.84443 0.00000 0.00000 0.00000 0.00000 2.84444 D25 0.76733 -0.00000 0.00000 -0.00000 0.00000 0.76733 D26 0.01007 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07970 -0.00000 -0.00001 -0.00000 -0.00001 -3.07971 D28 -0.00886 -0.00000 0.00000 -0.00000 -0.00000 -0.00886 D29 -3.14102 -0.00000 -0.00000 -0.00001 -0.00001 -3.14103 D30 1.14111 0.00000 -0.00002 0.00007 0.00005 1.14116 D31 -0.97574 0.00000 -0.00001 0.00007 0.00006 -0.97568 D32 -3.02495 -0.00000 -0.00002 0.00006 0.00004 -3.02491 D33 -3.05047 0.00000 -0.00002 0.00007 0.00005 -3.05042 D34 1.11587 0.00000 -0.00001 0.00007 0.00005 1.11592 D35 -0.93334 -0.00000 -0.00002 0.00005 0.00003 -0.93331 D36 -0.96188 0.00000 -0.00002 0.00007 0.00005 -0.96183 D37 -3.07873 0.00000 -0.00001 0.00007 0.00006 -3.07867 D38 1.15525 -0.00000 -0.00002 0.00006 0.00003 1.15528 D39 -0.04208 -0.00000 -0.00001 -0.00003 -0.00004 -0.04212 D40 -3.12975 -0.00000 -0.00001 -0.00003 -0.00004 -3.12979 D41 2.00247 0.00000 -0.00001 -0.00003 -0.00005 2.00242 D42 -1.08521 0.00000 -0.00001 -0.00003 -0.00004 -1.08525 D43 -2.18288 -0.00000 -0.00001 -0.00005 -0.00006 -2.18295 D44 1.01263 -0.00000 -0.00002 -0.00004 -0.00006 1.01257 D45 0.11155 -0.00000 0.00002 0.00003 0.00006 0.11161 D46 -3.02603 -0.00000 0.00002 0.00002 0.00004 -3.02599 D47 -1.93244 -0.00000 0.00003 0.00004 0.00008 -1.93237 D48 1.21316 -0.00000 0.00002 0.00003 0.00005 1.21321 D49 2.25166 0.00000 0.00003 0.00006 0.00008 2.25174 D50 -0.88593 0.00000 0.00002 0.00004 0.00006 -0.88586 D51 -3.11141 0.00000 -0.00001 -0.00000 -0.00001 -3.11142 D52 -0.02719 -0.00000 -0.00000 -0.00001 -0.00001 -0.02720 D53 -0.02158 -0.00000 -0.00000 -0.00001 -0.00001 -0.02159 D54 3.06265 -0.00000 0.00000 -0.00001 -0.00001 3.06264 D55 0.05298 0.00000 0.00000 -0.00000 -0.00000 0.05298 D56 -3.12632 -0.00000 0.00001 -0.00000 0.00001 -3.12632 D57 -3.03568 0.00000 -0.00000 0.00000 0.00000 -3.03568 D58 0.06820 -0.00000 0.00001 0.00000 0.00001 0.06821 D59 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13904 D60 -0.05233 0.00000 -0.00000 0.00001 0.00001 -0.05232 D61 0.05262 0.00000 -0.00001 0.00001 -0.00000 0.05262 D62 -3.13876 0.00000 -0.00001 0.00002 0.00001 -3.13874 D63 -3.10964 -0.00000 0.00000 -0.00000 0.00000 -3.10963 D64 0.08326 -0.00000 0.00000 -0.00001 -0.00001 0.08326 D65 0.08247 -0.00000 0.00000 -0.00001 -0.00001 0.08246 D66 -3.00782 -0.00000 -0.00000 -0.00002 -0.00002 -3.00784 D67 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D68 3.05148 0.00000 0.00000 0.00002 0.00002 3.05150 D69 3.06432 -0.00000 0.00000 -0.00000 -0.00000 3.06431 D70 -0.03876 0.00000 -0.00001 -0.00000 -0.00001 -0.03877 D71 0.07766 -0.00000 -0.00002 -0.00003 -0.00005 0.07761 D72 -3.12268 -0.00000 -0.00001 -0.00003 -0.00004 -3.12272 D73 -3.06788 -0.00000 -0.00001 -0.00002 -0.00003 -3.06791 D74 0.01496 -0.00000 -0.00000 -0.00001 -0.00001 0.01495 D75 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00360 D76 3.13522 0.00000 0.00000 0.00001 0.00001 3.13523 D77 -3.13064 -0.00000 -0.00000 -0.00000 -0.00000 -3.13064 D78 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00099 D79 -3.08437 -0.00000 -0.00006 -0.00002 -0.00008 -3.08445 D80 0.05753 -0.00000 -0.00006 -0.00002 -0.00008 0.05745 D81 0.06775 -0.00000 -0.00006 -0.00003 -0.00009 0.06766 D82 -3.07354 -0.00000 -0.00006 -0.00003 -0.00009 -3.07362 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00761 0.00000 -0.00000 -0.00000 -0.00000 0.00761 D85 0.00241 -0.00000 -0.00000 -0.00000 -0.00000 0.00241 D86 -3.13428 -0.00000 -0.00001 -0.00000 -0.00001 -3.13429 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D93 3.13599 0.00000 0.00000 0.00000 0.00001 3.13600 D94 -0.00408 0.00000 0.00000 0.00000 0.00001 -0.00407 D95 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13904 -0.00000 0.00000 0.00000 0.00000 3.13904 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14054 0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-5.414737D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190496 5.354159 7.722168 2 9 0 -0.344568 7.429319 1.436140 3 9 0 2.935275 10.161257 4.811859 4 8 0 2.705756 5.928593 5.037229 5 1 0 1.759415 5.737550 4.980956 6 7 0 5.192600 6.072521 1.650517 7 7 0 4.919264 8.139493 2.530350 8 7 0 4.746449 7.191386 3.479208 9 7 0 1.871152 7.726694 8.747178 10 7 0 -0.084960 9.145687 15.957139 11 6 0 5.184567 7.417922 1.456242 12 6 0 4.908871 5.969358 2.936559 13 6 0 4.399153 7.547482 4.832572 14 6 0 2.894375 7.320991 5.129446 15 6 0 2.003191 8.103142 4.109663 16 6 0 1.188482 7.401995 3.214707 17 6 0 0.434620 8.117220 2.295550 18 6 0 0.418949 9.513360 2.279031 19 6 0 1.253241 10.205731 3.141592 20 6 0 2.035525 9.495665 4.013378 21 6 0 2.541254 7.843386 6.467306 22 6 0 2.191483 7.121866 7.591929 23 6 0 1.765920 5.502245 9.344281 24 6 0 1.638443 6.848962 9.729015 25 6 0 1.271419 7.318941 11.074006 26 6 0 1.087714 6.426605 12.139325 27 6 0 0.738835 6.892028 13.397576 28 6 0 0.569097 8.267490 13.607030 29 6 0 0.752590 9.169270 12.548681 30 6 0 1.100866 8.693365 11.295399 31 6 0 0.208512 8.751661 14.903241 32 1 0 5.386026 7.880528 0.499290 33 1 0 4.813213 5.058767 3.509821 34 1 0 1.163108 6.319402 3.177422 35 1 0 -0.289634 10.011688 1.617109 36 1 0 2.550978 8.921238 6.593025 37 1 0 1.619616 4.619176 9.951704 38 1 0 1.219226 5.359230 12.000059 39 1 0 0.598781 6.196799 14.217838 40 1 0 0.621129 10.233071 12.713688 41 1 0 1.243981 9.382813 10.471119 42 1 0 4.654291 8.595490 4.973512 43 1 0 4.976301 6.932451 5.527138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088511 0.000000 3 F 5.668579 5.442090 0.000000 4 O 2.793629 4.952222 4.244870 0.000000 5 H 2.801261 4.455844 4.580439 0.967071 0.000000 6 N 6.811286 5.705005 5.639802 4.204156 4.794871 7 N 6.493014 5.423059 3.637173 4.009007 4.664702 8 N 5.283087 5.490829 3.725111 2.861207 3.645719 9 N 2.604140 7.645203 4.748283 4.206359 4.260705 10 N 9.347092 14.624389 11.591828 11.721017 11.640176 11 C 7.244681 5.529183 4.883172 4.602833 5.194124 12 C 5.538058 5.655207 4.998385 3.044370 3.761963 13 C 4.247187 5.835461 2.995862 2.351655 3.204074 14 C 3.329577 4.913552 2.858259 1.408139 1.953835 15 C 4.543367 3.621289 2.365946 2.466301 2.532707 16 C 5.051224 2.348253 3.635342 2.791884 2.493186 17 C 6.337649 1.348676 4.094286 4.179109 3.824829 18 C 7.075668 2.374163 3.628621 5.068303 4.832597 19 C 6.737795 3.629053 2.370867 4.898689 4.858406 20 C 5.561584 4.071460 1.374822 3.771139 3.890485 21 C 2.809620 5.814813 2.875462 2.395541 2.693520 22 C 1.772498 6.664820 4.185680 2.866160 2.986669 23 C 1.683283 8.408714 6.604289 4.428968 4.369669 24 C 2.562544 8.546398 6.068895 4.898886 4.877902 25 C 3.992479 9.773028 7.075427 6.358701 6.313810 26 C 4.677343 10.845046 8.429286 7.301085 7.222757 27 C 6.056617 12.022412 9.445990 8.642475 8.556511 28 C 6.763730 12.233883 9.302698 9.136588 9.067889 29 C 6.318059 11.301316 8.099787 8.410634 8.370236 30 C 5.010546 10.044505 6.896089 7.027399 7.003050 31 C 8.187740 13.543165 10.547900 10.561446 10.485318 32 H 8.292402 5.824172 5.459502 5.620213 6.150610 33 H 4.970892 6.043374 5.590829 2.744257 3.456974 34 H 4.758354 2.556769 4.535616 2.447729 1.986673 35 H 8.069410 2.589285 4.541898 6.110749 5.812256 36 H 3.758852 6.099465 2.204060 3.376445 3.655298 37 H 2.415975 9.179855 7.672263 5.200609 5.096924 38 H 4.386769 10.877826 8.813314 7.142475 7.050016 39 H 6.740722 12.875590 10.471322 9.423103 9.320835 40 H 7.154157 11.660904 8.234034 9.044458 9.016681 41 H 4.968166 9.379258 5.957656 6.602695 6.610257 42 H 4.912395 6.233903 2.330831 3.303512 4.067946 43 H 3.881993 6.730141 3.886207 2.530438 3.474833 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352443 0.000000 9 N 8.008177 6.936162 6.025396 0.000000 10 N 15.555592 14.364308 13.522595 7.604174 0.000000 11 C 1.359379 1.320893 2.082224 8.014475 15.525112 12 C 1.321003 2.207850 1.346923 6.788170 14.302549 13 C 3.595906 2.433355 1.441878 4.663373 12.100311 14 C 4.352409 3.394911 2.484001 3.781477 11.377386 15 C 4.510338 3.316478 2.958756 4.654643 12.075180 16 C 4.499683 3.864063 3.573996 5.583879 12.924074 17 C 5.218739 4.490842 4.566190 6.621151 13.710096 18 C 5.917951 4.712059 5.055616 6.865712 13.692325 19 C 5.901295 4.252373 4.626312 6.160360 12.928756 20 C 5.221892 3.514900 3.597798 5.056198 12.135583 21 C 5.776422 4.608929 3.770507 2.379175 9.932267 22 C 6.738561 5.839173 4.842227 1.342769 8.902516 23 C 8.441644 7.957908 6.792336 2.305597 7.773695 24 C 8.859854 8.015611 6.988350 1.337374 6.858178 25 C 10.282576 9.325993 8.353028 2.437226 5.387184 26 C 11.269008 10.485569 9.432331 3.716270 4.831592 27 C 12.589718 11.710198 10.701617 4.858498 3.508416 28 C 13.005879 11.900974 11.008227 5.060234 2.592688 29 C 12.168546 10.899017 10.105359 4.217064 3.509934 30 C 10.799762 9.576691 8.754374 2.832176 4.831418 31 C 14.410192 13.253466 12.390959 6.458486 1.162791 32 H 2.152122 2.100033 3.124722 8.966921 16.446198 33 H 2.151428 3.234422 2.133884 6.572934 13.986806 34 H 4.316155 4.223759 3.700239 5.788262 13.147879 35 H 6.750781 5.609968 6.064953 7.792823 14.367614 36 H 6.286632 4.767098 4.184297 2.555284 9.730632 37 H 9.153585 8.851938 7.634563 3.342277 7.711040 38 H 11.108983 10.540186 9.402287 4.075674 5.629977 39 H 13.381188 12.611028 11.554676 5.821308 3.491219 40 H 12.672895 11.249773 10.561521 4.855685 3.492985 41 H 10.215314 8.837950 8.121358 2.471446 5.649667 42 H 4.206833 2.499436 2.052546 4.768777 11.975112 43 H 3.976739 3.231245 2.076993 4.543285 11.802530 11 12 13 14 15 11 C 0.000000 12 C 2.089422 0.000000 13 C 3.468899 2.518958 0.000000 14 C 4.329757 3.270146 1.550415 0.000000 15 C 4.198966 3.791066 2.563588 1.563945 0.000000 16 C 4.365907 3.996387 3.598202 2.565708 1.398679 17 C 4.873957 5.004311 4.741160 3.836058 2.398253 18 C 5.270574 5.757751 5.121257 4.365671 2.801741 19 C 5.105645 5.599333 4.452242 3.868670 2.433201 20 C 4.557678 4.674452 3.170683 2.590837 1.396223 21 C 5.681450 4.645833 2.492329 1.479006 2.432173 22 C 6.833217 5.512254 3.559355 2.568566 3.622780 23 C 8.807844 7.152288 5.610029 4.727164 5.849973 24 C 9.018729 7.589918 5.664327 4.791264 5.769153 25 C 10.383829 9.015014 6.985016 6.162125 7.046456 26 C 11.484562 9.975029 8.100039 7.293994 8.253747 27 C 12.752903 11.299265 9.337389 8.555252 9.451493 28 C 13.025589 11.746233 9.600982 8.841505 9.606437 29 C 12.072772 10.950205 8.687114 7.940304 8.597538 30 C 10.729043 9.580778 7.345739 6.566511 7.266179 31 C 14.400061 13.154317 10.974056 10.236589 10.960967 32 H 1.081827 3.133773 4.456700 5.287698 4.952567 33 H 3.149715 1.080257 2.848652 3.379761 4.186197 34 H 4.510138 3.769786 3.836625 2.794792 2.180950 35 H 6.059734 6.716088 6.196470 5.451080 3.887470 36 H 5.965089 5.257660 2.898646 2.195626 2.671411 37 H 9.628848 7.864760 6.519687 5.672653 6.812825 38 H 11.451384 9.804731 8.140838 7.338934 8.390590 39 H 13.615392 12.078736 10.215204 9.440998 10.381798 40 H 12.469166 11.495922 9.143185 8.436147 8.970838 41 H 10.032797 9.047247 6.716901 5.958891 6.533153 42 H 3.746871 3.333250 1.087787 2.178524 2.831425 43 H 4.105027 2.764632 1.092605 2.154887 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434242 1.396325 0.000000 19 C 2.805437 2.397458 1.385436 0.000000 20 C 2.395582 2.722856 2.370990 1.369735 0.000000 21 C 3.550241 4.681499 4.983436 4.277852 3.001257 22 C 4.499395 5.668239 6.089993 5.495091 4.297124 23 C 6.443148 7.635120 8.235359 7.801216 6.666229 24 C 6.553206 7.636364 8.005526 7.403406 6.311197 25 C 7.860176 8.854308 9.104602 8.441391 7.427951 26 C 8.978326 10.009226 10.353777 9.760552 8.737762 27 C 10.205541 11.173567 11.427850 10.790294 9.824637 28 C 10.446679 11.313277 11.397294 10.665375 9.782483 29 C 9.509802 10.311867 10.280828 9.477247 8.637352 30 C 8.183697 9.042848 9.079224 8.294277 7.385465 31 C 11.806938 12.625669 12.648919 11.897150 11.067097 32 H 5.022137 5.272476 5.523176 5.428466 5.116966 33 H 4.326255 5.477286 6.377131 6.268990 5.258820 34 H 1.083532 2.130855 3.400331 3.887540 3.398321 35 H 3.398183 2.138653 1.090212 2.177651 3.378572 36 H 3.946837 4.857335 4.848371 3.904667 2.692626 37 H 7.301854 8.500424 9.179572 8.815977 7.695248 38 H 9.019769 10.119269 10.601680 10.097631 9.031251 39 H 11.084635 12.077082 12.392217 11.797588 10.820247 40 H 9.928117 10.632459 10.461402 9.592983 8.845319 41 H 7.522116 8.312443 8.234563 7.375584 6.507049 42 H 4.065668 5.020542 5.103022 4.185206 2.930888 43 H 4.462665 5.698571 6.162853 5.501488 4.184460 21 22 23 24 25 21 C 0.000000 22 C 1.381199 0.000000 23 C 3.789337 2.423842 0.000000 24 C 3.527420 2.224289 1.406385 0.000000 25 C 4.807204 3.606968 2.556730 1.471255 0.000000 26 C 6.024272 4.730803 3.021039 2.508243 1.401754 27 C 7.223741 5.989035 4.406314 3.777498 2.421750 28 C 7.419227 6.334511 5.220154 4.265528 2.794497 29 C 6.476142 5.552627 4.974143 3.757537 2.422306 30 C 5.109566 4.168302 3.799001 2.478785 1.402549 31 C 8.799526 7.748786 6.624671 5.695401 4.224393 32 H 6.611454 7.815767 9.848617 10.014806 11.360898 33 H 4.654312 5.271950 6.597241 7.208490 8.652722 34 H 3.878807 4.603192 6.249901 6.590124 7.960330 35 H 6.019956 7.085584 9.179846 8.917586 9.955937 36 H 1.085203 2.089208 4.458166 3.868007 4.927862 37 H 4.835905 3.486979 1.081748 2.240957 2.944408 38 H 6.207266 4.846006 2.715232 2.748215 2.168125 39 H 8.158138 6.877145 5.059267 4.653574 3.405191 40 H 6.958072 6.194999 5.919811 4.625515 3.406403 41 H 4.481437 3.781452 4.074432 2.669592 2.150300 42 H 2.694811 3.884984 6.083952 5.895804 7.091504 43 H 2.764629 3.471953 5.188701 5.366939 6.681563 26 27 28 29 30 26 C 0.000000 27 C 1.386193 0.000000 28 C 2.410805 1.401634 0.000000 29 C 2.793223 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385098 0.000000 31 C 3.717273 2.450817 1.429897 2.452422 3.717018 32 H 12.493190 13.745519 13.970161 12.973720 11.643851 33 H 9.498350 10.850304 11.413241 10.727809 9.359864 34 H 8.962861 10.244971 10.626600 9.803609 8.458198 35 H 11.201202 12.229858 12.146516 11.013408 9.866143 36 H 6.255060 7.328265 7.317890 6.226199 4.926162 37 H 2.887110 4.220861 5.270218 5.310309 4.321300 38 H 1.084426 2.129155 3.385706 3.877517 3.409840 39 H 2.147577 1.084339 2.159104 3.412526 3.876285 40 H 3.877728 3.412348 2.159693 1.084519 2.147646 41 H 3.398014 3.875994 3.396079 2.145537 1.084093 42 H 8.292974 9.444439 9.556884 8.540239 7.252770 43 H 7.687523 8.938766 9.300024 8.493831 7.168867 31 32 33 34 35 31 C 0.000000 32 H 15.330993 0.000000 33 H 12.831631 4.165783 0.000000 34 H 12.013408 5.238564 3.875946 0.000000 35 H 13.355042 6.164777 7.358861 4.263568 0.000000 36 H 8.635717 6.801043 5.435305 4.512435 5.832486 37 H 6.601997 10.685055 7.203482 6.999289 10.108902 38 H 4.578056 12.489470 9.224487 8.874908 11.477268 39 H 2.673838 14.627072 11.563658 11.055509 13.195493 40 H 2.675626 13.320294 11.360376 10.322350 11.136093 41 H 4.595025 10.901870 8.938482 7.911324 9.007828 42 H 10.880665 4.589692 3.830934 4.538158 6.141128 43 H 10.674861 5.132834 2.758053 4.520779 7.245696 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610407 2.214441 0.000000 39 H 8.328951 4.661642 2.450514 0.000000 40 H 6.550400 6.335720 4.961986 4.307489 0.000000 41 H 4.118362 4.806572 4.304357 4.960330 2.477902 42 H 2.674483 7.057104 8.464361 10.375859 8.880225 43 H 3.312640 6.016258 7.647832 9.758696 9.028185 41 42 43 41 H 0.000000 42 H 6.517191 0.000000 43 H 6.661639 1.782104 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): 0.3149032 0.0583595 0.0551953 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 2801.6015652812 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000071 -0.000041 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1211 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3202 994. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.86D-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 0.000000045 0.000000697 -0.000001314 2 9 -0.000002096 0.000000684 0.000000840 3 9 -0.000000239 0.000000033 -0.000000888 4 8 -0.000001030 0.000001616 0.000000088 5 1 -0.000000847 -0.000000198 -0.000000231 6 7 -0.000001162 0.000000041 0.000000252 7 7 -0.000002162 0.000000125 0.000000419 8 7 0.000000327 0.000000542 -0.000000084 9 7 -0.000000309 0.000000468 0.000002606 10 7 0.000002511 0.000000227 0.000000667 11 6 -0.000000963 -0.000002886 -0.000000949 12 6 -0.000002956 -0.000001085 -0.000001827 13 6 0.000001944 0.000001060 -0.000002089 14 6 -0.000000771 -0.000004944 0.000000973 15 6 -0.000002496 0.000004855 -0.000003634 16 6 -0.000001137 -0.000001621 0.000000906 17 6 0.000000088 0.000000481 0.000001429 18 6 -0.000001187 0.000001650 -0.000000219 19 6 -0.000000392 -0.000000420 -0.000000558 20 6 0.000000394 -0.000001052 0.000003011 21 6 0.000000406 0.000001483 0.000002142 22 6 0.000000571 -0.000002258 -0.000003081 23 6 -0.000000643 -0.000000815 0.000002368 24 6 0.000001626 0.000001043 -0.000003180 25 6 0.000000718 -0.000000794 0.000000887 26 6 0.000000575 0.000000163 0.000001855 27 6 0.000001787 -0.000001367 -0.000000717 28 6 0.000001461 0.000001022 0.000001164 29 6 0.000002070 -0.000000166 -0.000000472 30 6 0.000001005 0.000001720 0.000001174 31 6 0.000002594 -0.000000038 -0.000000110 32 1 -0.000001572 -0.000000304 -0.000000408 33 1 -0.000001219 -0.000000719 -0.000001273 34 1 -0.000000740 0.000000702 -0.000000406 35 1 0.000000062 0.000001159 0.000000753 36 1 0.000000340 -0.000000537 -0.000000106 37 1 0.000000092 0.000000300 0.000000023 38 1 0.000000603 0.000000237 0.000000163 39 1 0.000001437 0.000000125 0.000000340 40 1 0.000002085 0.000000272 0.000000435 41 1 0.000001331 -0.000000109 0.000000462 42 1 -0.000000950 -0.000000718 -0.000000459 43 1 -0.000001199 -0.000000672 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004944 RMS 0.000001409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002827 RMS 0.000000523 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= -5.24D-10 DEPred=-5.41D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 3.38D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00038 0.00280 0.00457 0.00654 0.01145 Eigenvalues --- 0.01188 0.01500 0.01542 0.01677 0.01786 Eigenvalues --- 0.01808 0.01861 0.02014 0.02062 0.02065 Eigenvalues --- 0.02079 0.02127 0.02131 0.02136 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02210 0.02238 Eigenvalues --- 0.02299 0.02345 0.02396 0.02480 0.02512 Eigenvalues --- 0.02529 0.02945 0.03929 0.04785 0.04846 Eigenvalues --- 0.05509 0.06189 0.06634 0.07158 0.07364 Eigenvalues --- 0.07706 0.08459 0.09546 0.11402 0.12759 Eigenvalues --- 0.14891 0.15745 0.15925 0.15952 0.15985 Eigenvalues --- 0.16003 0.16005 0.16011 0.16021 0.16099 Eigenvalues --- 0.16307 0.16713 0.19358 0.21494 0.22043 Eigenvalues --- 0.22362 0.22995 0.23284 0.23642 0.23816 Eigenvalues --- 0.23906 0.23955 0.24316 0.24901 0.25045 Eigenvalues --- 0.25105 0.25193 0.25557 0.25847 0.26630 Eigenvalues --- 0.27631 0.28101 0.31983 0.32732 0.34327 Eigenvalues --- 0.34525 0.34771 0.34970 0.35221 0.35317 Eigenvalues --- 0.35359 0.35387 0.35446 0.35532 0.35780 Eigenvalues --- 0.35847 0.35896 0.36531 0.37691 0.39451 Eigenvalues --- 0.40253 0.40881 0.41387 0.41724 0.42375 Eigenvalues --- 0.43130 0.44264 0.45191 0.45528 0.46466 Eigenvalues --- 0.46555 0.46607 0.47008 0.47294 0.48952 Eigenvalues --- 0.49051 0.50807 0.51485 0.52085 0.52177 Eigenvalues --- 0.53652 0.54252 0.55051 0.56593 0.57930 Eigenvalues --- 0.60870 0.66123 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.20505580D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.79242423D-04 Quartic linear search produced a step of 0.11072. Iteration 1 RMS(Cart)= 0.00010638 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 3.34954 -0.00000 -0.00000 -0.00000 -0.00001 3.34953 R2 3.18094 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59804 -0.00000 -0.00000 -0.00001 -0.00001 2.59803 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66100 -0.00000 -0.00000 -0.00001 -0.00001 2.66099 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54531 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72476 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92986 0.00000 0.00000 0.00001 0.00001 2.92987 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06473 -0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95543 0.00000 -0.00000 0.00001 0.00001 2.95544 R22 2.79492 0.00000 -0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63848 -0.00000 -0.00000 -0.00000 -0.00000 2.63848 R25 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 -0.00000 -0.00000 -0.00000 2.63867 R28 2.61810 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58842 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R32 2.05074 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 -0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 -0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65043 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64870 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61746 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90734 0.00000 -0.00000 0.00000 -0.00000 1.90734 A3 1.78765 -0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 -0.00000 -0.00000 2.21614 A14 2.14159 0.00000 0.00000 0.00000 0.00001 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87869 0.00000 -0.00000 0.00001 0.00000 1.87870 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90754 A18 1.92152 -0.00000 -0.00000 -0.00000 -0.00000 1.92152 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95572 0.00000 -0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 -0.00000 0.00000 0.00000 1.95683 A24 1.93386 -0.00000 -0.00000 -0.00001 -0.00001 1.93385 A25 1.93193 -0.00000 -0.00000 -0.00001 -0.00001 1.93192 A26 1.85161 0.00000 0.00000 0.00001 0.00001 1.85162 A27 2.09259 -0.00000 -0.00000 -0.00001 -0.00001 2.09259 A28 2.13006 -0.00000 0.00000 0.00000 0.00000 2.13006 A29 2.05933 0.00000 0.00000 0.00001 0.00001 2.05933 A30 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A31 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A32 2.07096 0.00000 -0.00000 -0.00000 -0.00000 2.07096 A33 2.06368 -0.00000 -0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 -0.00000 -0.00000 -0.00000 -0.00000 2.08974 A35 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A36 2.07780 -0.00000 -0.00000 -0.00000 -0.00000 2.07779 A37 2.06180 0.00000 0.00000 0.00001 0.00001 2.06181 A38 2.14238 -0.00000 -0.00000 -0.00000 -0.00000 2.14238 A39 2.07272 0.00000 0.00000 0.00001 0.00001 2.07273 A40 2.04649 0.00000 0.00000 0.00001 0.00001 2.04649 A41 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 -0.00000 -0.00000 -0.00001 -0.00001 2.15039 A43 2.22999 -0.00000 -0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 0.00000 0.00000 0.00000 0.00001 2.04145 A45 2.01174 0.00000 -0.00000 -0.00000 -0.00000 2.01173 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19068 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12426 -0.00000 -0.00000 -0.00000 -0.00000 2.12426 A49 1.95059 -0.00000 -0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23424 A52 1.99529 0.00000 0.00000 0.00000 0.00000 1.99529 A53 2.10007 0.00000 -0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 -0.00000 0.00000 0.00000 0.00000 2.18779 A55 2.12246 0.00000 -0.00000 0.00000 0.00000 2.12247 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08050 -0.00000 -0.00000 -0.00000 -0.00000 2.08050 A58 2.10492 0.00000 0.00000 0.00000 0.00000 2.10493 A59 2.10957 -0.00000 -0.00000 0.00000 0.00000 2.10957 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 0.00000 -0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 0.00000 -0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09364 -0.00000 -0.00000 0.00000 0.00000 2.09364 A67 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 0.00000 -0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 -0.00000 -0.00000 0.00000 0.00000 2.10610 A71 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 -0.00000 -0.00000 -0.00000 -0.00677 D2 3.08067 -0.00000 0.00000 0.00000 0.00000 3.08067 D3 0.00176 -0.00000 0.00000 0.00001 0.00001 0.00177 D4 3.13665 0.00000 0.00000 0.00002 0.00002 3.13667 D5 -2.88439 0.00000 -0.00001 -0.00000 -0.00001 -2.88440 D6 -0.78190 -0.00000 -0.00001 -0.00001 -0.00002 -0.78192 D7 1.29804 0.00000 -0.00000 0.00000 -0.00000 1.29804 D8 0.00211 0.00000 -0.00000 0.00001 0.00001 0.00211 D9 3.13609 0.00000 -0.00000 0.00001 0.00001 3.13610 D10 -0.00443 -0.00000 0.00000 -0.00002 -0.00002 -0.00445 D11 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13903 D12 -0.00377 -0.00000 0.00000 -0.00002 -0.00002 -0.00379 D13 -3.11434 -0.00000 0.00000 -0.00001 -0.00000 -3.11434 D14 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00102 D15 -3.13312 0.00000 -0.00000 0.00001 0.00001 -3.13311 D16 0.00544 0.00000 -0.00000 0.00003 0.00003 0.00547 D17 -3.13791 0.00000 -0.00000 0.00001 0.00001 -3.13791 D18 3.11277 0.00000 -0.00000 0.00001 0.00001 3.11278 D19 -0.03058 -0.00000 -0.00000 -0.00001 -0.00001 -0.03060 D20 1.78159 0.00000 -0.00000 -0.00000 -0.00000 1.78159 D21 -0.33481 0.00000 -0.00000 -0.00000 -0.00000 -0.33481 D22 -2.41192 -0.00000 -0.00000 -0.00001 -0.00001 -2.41193 D23 -1.32235 0.00000 -0.00000 0.00002 0.00002 -1.32233 D24 2.84444 0.00000 0.00000 0.00002 0.00002 2.84446 D25 0.76733 -0.00000 0.00000 0.00001 0.00001 0.76734 D26 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D27 -3.07971 0.00000 -0.00000 -0.00001 -0.00001 -3.07972 D28 -0.00886 -0.00000 -0.00000 0.00001 0.00001 -0.00885 D29 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D30 1.14116 -0.00000 0.00001 -0.00004 -0.00004 1.14113 D31 -0.97568 -0.00000 0.00001 -0.00004 -0.00003 -0.97571 D32 -3.02491 -0.00000 0.00000 -0.00004 -0.00004 -3.02495 D33 -3.05042 0.00000 0.00001 -0.00004 -0.00003 -3.05045 D34 1.11592 0.00000 0.00001 -0.00003 -0.00003 1.11589 D35 -0.93331 -0.00000 0.00000 -0.00004 -0.00003 -0.93335 D36 -0.96183 -0.00000 0.00001 -0.00004 -0.00003 -0.96186 D37 -3.07867 -0.00000 0.00001 -0.00003 -0.00003 -3.07869 D38 1.15528 -0.00000 0.00000 -0.00004 -0.00003 1.15525 D39 -0.04212 0.00000 -0.00000 -0.00001 -0.00002 -0.04213 D40 -3.12979 0.00000 -0.00000 -0.00001 -0.00002 -3.12980 D41 2.00242 0.00000 -0.00001 -0.00001 -0.00002 2.00240 D42 -1.08525 0.00000 -0.00000 -0.00001 -0.00002 -1.08527 D43 -2.18295 -0.00000 -0.00001 -0.00002 -0.00003 -2.18297 D44 1.01257 -0.00000 -0.00001 -0.00002 -0.00003 1.01254 D45 0.11161 -0.00000 0.00001 0.00000 0.00001 0.11162 D46 -3.02599 -0.00000 0.00000 0.00001 0.00001 -3.02598 D47 -1.93237 -0.00000 0.00001 0.00000 0.00001 -1.93236 D48 1.21321 -0.00000 0.00001 0.00001 0.00001 1.21322 D49 2.25174 0.00000 0.00001 0.00001 0.00002 2.25176 D50 -0.88586 0.00000 0.00001 0.00001 0.00002 -0.88584 D51 -3.11142 0.00000 -0.00000 0.00000 0.00000 -3.11142 D52 -0.02720 -0.00000 -0.00000 -0.00001 -0.00001 -0.02720 D53 -0.02159 0.00000 -0.00000 0.00000 0.00000 -0.02159 D54 3.06264 -0.00000 -0.00000 -0.00001 -0.00001 3.06263 D55 0.05298 0.00000 -0.00000 0.00001 0.00001 0.05298 D56 -3.12632 -0.00000 0.00000 -0.00002 -0.00002 -3.12633 D57 -3.03568 0.00000 0.00000 0.00001 0.00001 -3.03567 D58 0.06821 -0.00000 0.00000 -0.00002 -0.00001 0.06820 D59 3.13904 0.00000 -0.00000 0.00001 0.00001 3.13905 D60 -0.05232 0.00000 0.00000 0.00001 0.00001 -0.05231 D61 0.05262 0.00000 -0.00000 0.00002 0.00002 0.05264 D62 -3.13874 0.00000 0.00000 0.00002 0.00002 -3.13872 D63 -3.10963 -0.00000 0.00000 -0.00001 -0.00001 -3.10964 D64 0.08326 -0.00000 -0.00000 -0.00001 -0.00001 0.08325 D65 0.08246 -0.00000 -0.00000 -0.00001 -0.00002 0.08244 D66 -3.00784 -0.00000 -0.00000 -0.00002 -0.00002 -3.00786 D67 -0.03630 -0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05150 0.00000 0.00000 0.00000 0.00001 3.05151 D69 3.06431 -0.00000 -0.00000 -0.00001 -0.00001 3.06430 D70 -0.03877 0.00000 -0.00000 0.00001 0.00001 -0.03876 D71 0.07761 0.00000 -0.00001 0.00000 -0.00000 0.07761 D72 -3.12272 0.00000 -0.00000 0.00001 0.00000 -3.12271 D73 -3.06791 0.00000 -0.00000 0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 0.00001 0.00001 0.01495 D75 0.00360 0.00000 -0.00000 -0.00001 -0.00001 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13522 D77 -3.13064 -0.00000 -0.00000 -0.00002 -0.00002 -3.13066 D78 0.00099 -0.00000 0.00000 -0.00001 -0.00001 0.00097 D79 -3.08445 -0.00000 -0.00001 -0.00017 -0.00018 -3.08463 D80 0.05745 -0.00000 -0.00001 -0.00017 -0.00018 0.05727 D81 0.06766 -0.00000 -0.00001 -0.00018 -0.00019 0.06747 D82 -3.07362 -0.00000 -0.00001 -0.00018 -0.00018 -3.07381 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00761 -0.00000 -0.00000 -0.00001 -0.00001 0.00759 D85 0.00241 -0.00000 -0.00000 -0.00001 -0.00001 0.00240 D86 -3.13429 -0.00000 -0.00000 -0.00002 -0.00002 -3.13431 D87 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00001 -0.00218 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13600 0.00000 0.00000 0.00002 0.00002 3.13602 D94 -0.00407 0.00000 0.00000 0.00001 0.00001 -0.00406 D95 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13904 -0.00000 0.00000 0.00001 0.00001 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14054 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000612 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-2.160774D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190561 5.354167 7.722176 2 9 0 -0.344529 7.429252 1.436077 3 9 0 2.935156 10.161296 4.811866 4 8 0 2.705763 5.928618 5.037227 5 1 0 1.759425 5.737552 4.980962 6 7 0 5.192642 6.072504 1.650576 7 7 0 4.919226 8.139499 2.530332 8 7 0 4.746441 7.191420 3.479223 9 7 0 1.871146 7.726692 8.747184 10 7 0 -0.084954 9.145676 15.957148 11 6 0 5.184568 7.417897 1.456254 12 6 0 4.908890 5.969377 2.936616 13 6 0 4.399123 7.547550 4.832572 14 6 0 2.894348 7.321019 5.129444 15 6 0 2.003156 8.103150 4.109647 16 6 0 1.188491 7.401975 3.214672 17 6 0 0.434623 8.117178 2.295502 18 6 0 0.418912 9.513316 2.278976 19 6 0 1.253160 10.205709 3.141561 20 6 0 2.035443 9.495673 4.013374 21 6 0 2.541224 7.843405 6.467306 22 6 0 2.191490 7.121871 7.591933 23 6 0 1.765995 5.502241 9.344295 24 6 0 1.638470 6.848957 9.729023 25 6 0 1.271439 7.318933 11.074015 26 6 0 1.087555 6.426582 12.139291 27 6 0 0.738675 6.892003 13.397541 28 6 0 0.569110 8.267480 13.607040 29 6 0 0.752778 9.169274 12.548734 30 6 0 1.101056 8.693371 11.295452 31 6 0 0.208522 8.751651 14.903251 32 1 0 5.386026 7.880477 0.499288 33 1 0 4.813253 5.058800 3.509904 34 1 0 1.163161 6.319381 3.177375 35 1 0 -0.289661 10.011628 1.617031 36 1 0 2.550912 8.921256 6.593029 37 1 0 1.619740 4.619167 9.951722 38 1 0 1.218917 5.359193 11.999990 39 1 0 0.598481 6.196761 14.217769 40 1 0 0.621451 10.233087 12.713774 41 1 0 1.244305 9.382831 10.471206 42 1 0 4.654223 8.595572 4.973483 43 1 0 4.976286 6.932557 5.527160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088561 0.000000 3 F 5.668581 5.442090 0.000000 4 O 2.793632 4.952218 4.244876 0.000000 5 H 2.801270 4.455860 4.580441 0.967072 0.000000 6 N 6.811228 5.705001 5.639877 4.204126 4.794856 7 N 6.492990 5.423003 3.637251 4.008981 4.664684 8 N 5.283055 5.490810 3.725165 2.861191 3.645713 9 N 2.604139 7.645258 4.748277 4.206357 4.260702 10 N 9.347099 14.624465 11.591801 11.721017 11.640175 11 C 7.244642 5.529146 4.883260 4.602803 5.194106 12 C 5.537994 5.655198 4.998437 3.044338 3.761944 13 C 4.247174 5.835445 2.995880 2.351658 3.204079 14 C 3.329577 4.913553 2.858268 1.408136 1.953833 15 C 4.543390 3.621290 2.365946 2.466303 2.532715 16 C 5.051263 2.348253 3.635343 2.791881 2.493201 17 C 6.337692 1.348677 4.094285 4.179106 3.824842 18 C 7.075711 2.374162 3.628622 5.068303 4.832608 19 C 6.737820 3.629049 2.370865 4.898685 4.858408 20 C 5.561596 4.071465 1.374818 3.771139 3.890487 21 C 2.809620 5.814840 2.875462 2.395539 2.693519 22 C 1.772495 6.664866 4.185680 2.866156 2.986668 23 C 1.683286 8.408781 6.604289 4.428972 4.369678 24 C 2.562544 8.546460 6.068889 4.898886 4.877902 25 C 3.992483 9.773095 7.075415 6.358701 6.313809 26 C 4.677350 10.845046 8.429287 7.301088 7.222731 27 C 6.056623 12.022421 9.445984 8.642477 8.556488 28 C 6.763736 12.233957 9.302677 9.136589 9.067888 29 C 6.318063 11.301456 8.099753 8.410633 8.370258 30 C 5.010550 10.044650 6.896058 7.027398 7.003077 31 C 8.187747 13.543241 10.547875 10.561447 10.485318 32 H 8.292366 5.824125 5.459600 5.620182 6.150590 33 H 4.970814 6.043386 5.590869 2.744232 3.456961 34 H 4.758404 2.556768 4.535618 2.447727 1.986702 35 H 8.069463 2.589289 4.541895 6.110751 5.812272 36 H 3.758849 6.099493 2.204060 3.376445 3.655295 37 H 2.415976 9.179932 7.672264 5.200613 5.096936 38 H 4.386777 10.877765 8.813330 7.142481 7.049968 39 H 6.740728 12.875557 10.471323 9.423105 9.320798 40 H 7.154161 11.661092 8.233986 9.044456 9.016717 41 H 4.968169 9.379468 5.957609 6.602695 6.610309 42 H 4.912397 6.233864 2.330838 3.303514 4.067946 43 H 3.881967 6.730137 3.886208 2.530455 3.474847 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352443 0.000000 9 N 8.008153 6.936169 6.025383 0.000000 10 N 15.555558 14.364316 13.522577 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525109 12 C 1.321003 2.207850 1.346923 6.788132 14.302503 13 C 3.595905 2.433355 1.441878 4.663362 12.100295 14 C 4.352409 3.394911 2.484003 3.781475 11.377380 15 C 4.510363 3.316477 2.958767 4.654664 12.075195 16 C 4.499679 3.864019 3.573980 5.583919 12.924119 17 C 5.218751 4.490803 4.566181 6.621199 13.710154 18 C 5.917987 4.712046 5.055621 6.865765 13.692386 19 C 5.901351 4.252396 4.626335 6.160393 12.928785 20 C 5.221954 3.514943 3.597834 5.056208 12.135580 21 C 5.776417 4.608940 3.770505 2.379174 9.932261 22 C 6.738531 5.839170 4.842209 1.342771 8.902517 23 C 8.441589 7.957894 6.792308 2.305598 7.773703 24 C 8.859815 8.015610 6.988330 1.337373 6.858181 25 C 10.282540 9.325996 8.353010 2.437224 5.387186 26 C 11.268995 10.485603 9.432349 3.716274 4.831592 27 C 12.589702 11.710229 10.701629 4.858500 3.508417 28 C 13.005845 11.900980 11.008209 5.060233 2.592688 29 C 12.168493 10.898995 10.105309 4.217057 3.509934 30 C 10.799706 9.576665 8.754320 2.832169 4.831418 31 C 14.410158 13.253474 12.390942 6.458484 1.162791 32 H 2.152121 2.100032 3.124721 8.966929 16.446208 33 H 2.151426 3.234423 2.133887 6.572879 13.986739 34 H 4.316107 4.223685 3.700198 5.788311 13.147940 35 H 6.750812 5.609945 6.064953 7.792888 14.367697 36 H 6.286650 4.767133 4.184312 2.555278 9.730615 37 H 9.153516 8.851913 7.634526 3.342279 7.711057 38 H 11.108991 10.540247 9.402338 4.075685 5.629976 39 H 13.381185 12.611077 11.554709 5.821312 3.491220 40 H 12.672829 11.249732 10.561449 4.855676 3.492984 41 H 10.215241 8.837895 8.121273 2.471433 5.649666 42 H 4.206837 2.499442 2.052549 4.768783 11.975112 43 H 3.976733 3.231245 2.076990 4.543247 11.802486 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468899 2.518956 0.000000 14 C 4.329759 3.270138 1.550419 0.000000 15 C 4.198982 3.791078 2.563586 1.563950 0.000000 16 C 4.365881 3.996375 3.598188 2.565707 1.398680 17 C 4.873942 5.004312 4.741146 3.836059 2.398252 18 C 5.270591 5.757768 5.121247 4.365675 2.801741 19 C 5.105696 5.599364 4.452237 3.868671 2.433196 20 C 4.557741 4.674491 3.170686 2.590840 1.396221 21 C 5.681459 4.645815 2.492324 1.479007 2.432189 22 C 6.833206 5.512211 3.559343 2.568564 3.622802 23 C 8.807813 7.152227 5.610018 4.727166 5.850001 24 C 9.018715 7.589868 5.664316 4.791263 5.769175 25 C 10.383820 9.014966 6.985005 6.162124 7.046477 26 C 11.484577 9.975012 8.100074 7.294003 8.253750 27 C 12.752916 11.299243 9.337415 8.555257 9.451495 28 C 13.025584 11.746187 9.600968 8.841502 9.606455 29 C 12.072746 10.950133 8.687058 7.940292 8.597573 30 C 10.729013 9.580703 7.345677 6.566499 7.266219 31 C 14.400057 13.154271 10.974041 10.236585 10.960983 32 H 1.081827 3.133772 4.456699 5.287702 4.952583 33 H 3.149713 1.080257 2.848654 3.379754 4.186216 34 H 4.510067 3.769741 3.836604 2.794791 2.180952 35 H 6.059742 6.716102 6.196457 5.451086 3.887471 36 H 5.965123 5.257661 2.898648 2.195630 2.671427 37 H 9.628804 7.864686 6.519670 5.672654 6.812855 38 H 11.451420 9.804742 8.140916 7.338953 8.390581 39 H 13.615420 12.078731 10.215256 9.441008 10.381790 40 H 12.469126 11.495833 9.143099 8.436129 8.970883 41 H 10.032747 9.047149 6.716795 5.958871 6.533213 42 H 3.746876 3.333254 1.087787 2.178525 2.831404 43 H 4.105023 2.764630 1.092606 2.154889 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396324 0.000000 19 C 2.805433 2.397453 1.385435 0.000000 20 C 2.395585 2.722859 2.370996 1.369736 0.000000 21 C 3.550265 4.681525 4.983465 4.277870 3.001265 22 C 4.499431 5.668280 6.090038 5.495119 4.297135 23 C 6.443196 7.635177 8.235417 7.801251 6.666245 24 C 6.553250 7.636417 8.005582 7.403439 6.311207 25 C 7.860220 8.854364 9.104661 8.441424 7.427958 26 C 8.978330 10.009227 10.353784 9.760552 8.737754 27 C 10.205549 11.173575 11.427862 10.790295 9.824627 28 C 10.446725 11.313336 11.397355 10.665407 9.782485 29 C 9.509885 10.311978 10.280942 9.477314 8.637368 30 C 8.183787 9.042966 9.079344 8.294350 7.385488 31 C 11.806983 12.625728 12.648981 11.897180 11.067096 32 H 5.022108 5.272457 5.523194 5.428526 5.117036 33 H 4.326260 5.477303 6.377157 6.269020 5.258855 34 H 1.083532 2.130855 3.400331 3.887535 3.398324 35 H 3.398188 2.138656 1.090211 2.177649 3.378576 36 H 3.946860 4.857362 4.848403 3.904691 2.692635 37 H 7.301907 8.500488 9.179636 8.816016 7.695265 38 H 9.019740 10.119224 10.601645 10.097607 9.031236 39 H 11.084621 12.077057 12.392199 11.797570 10.820230 40 H 9.928227 10.632609 10.461554 9.593074 8.845344 41 H 7.522247 8.312617 8.234740 7.375697 6.507091 42 H 4.065635 5.020505 5.102987 4.185177 2.930870 43 H 4.462662 5.698566 6.162847 5.501480 4.184456 21 22 23 24 25 21 C 0.000000 22 C 1.381199 0.000000 23 C 3.789339 2.423844 0.000000 24 C 3.527419 2.224290 1.406386 0.000000 25 C 4.807202 3.606969 2.556734 1.471256 0.000000 26 C 6.024280 4.730811 3.021041 2.508247 1.401755 27 C 7.223746 5.989040 4.406317 3.777501 2.421751 28 C 7.419223 6.334513 5.220161 4.265531 2.794499 29 C 6.476128 5.552624 4.974150 3.757538 2.422306 30 C 5.109552 4.168299 3.799009 2.478786 1.402550 31 C 8.799521 7.748788 6.624679 5.695404 4.224395 32 H 6.611468 7.815763 9.848592 10.014800 11.360898 33 H 4.654285 5.271893 6.597161 7.208422 8.652654 34 H 3.878834 4.603235 6.249962 6.590179 7.960387 35 H 6.019989 7.085638 9.179918 8.917656 9.956013 36 H 1.085202 2.089206 4.458164 3.868001 4.927853 37 H 4.835907 3.486980 1.081748 2.240961 2.944417 38 H 6.207286 4.846019 2.715230 2.748220 2.168126 39 H 8.158147 6.877152 5.059269 4.653578 3.405192 40 H 6.958051 6.194994 5.919820 4.625517 3.406404 41 H 4.481411 3.781444 4.074441 2.669593 2.150301 42 H 2.694815 3.884988 6.083959 5.895812 7.091511 43 H 2.764606 3.471917 5.188669 5.366903 6.681525 26 27 28 29 30 26 C 0.000000 27 C 1.386192 0.000000 28 C 2.410805 1.401634 0.000000 29 C 2.793221 2.430357 1.402490 0.000000 30 C 2.418798 2.791957 2.409935 1.385098 0.000000 31 C 3.717273 2.450819 1.429897 2.452422 3.717018 32 H 12.493211 13.745540 13.970168 12.973709 11.643836 33 H 9.498314 10.850262 11.413174 10.727716 9.359769 34 H 8.962877 10.244993 10.626660 9.803707 8.458301 35 H 11.201216 12.229880 12.146599 11.013554 9.866293 36 H 6.255065 7.328264 7.317876 6.226172 4.926134 37 H 2.887114 4.220868 5.270233 5.310327 4.321317 38 H 1.084426 2.129152 3.385704 3.877516 3.409840 39 H 2.147576 1.084339 2.159104 3.412525 3.876285 40 H 3.877727 3.412348 2.159692 1.084519 2.147646 41 H 3.398013 3.875993 3.396079 2.145536 1.084093 42 H 8.293036 9.444492 9.556888 8.540189 7.252714 43 H 7.687555 8.938785 9.299982 8.493728 7.168756 31 32 33 34 35 31 C 0.000000 32 H 15.331002 0.000000 33 H 12.831564 4.165781 0.000000 34 H 12.013469 5.238487 3.875927 0.000000 35 H 13.355125 6.164784 7.358886 4.263573 0.000000 36 H 8.635702 6.801086 5.435293 4.512460 5.832523 37 H 6.602014 10.685016 7.203390 6.999355 10.108983 38 H 4.578055 12.489508 9.224481 8.874886 11.477230 39 H 2.673839 14.627106 11.563635 11.055506 13.195477 40 H 2.675625 13.320271 11.360267 10.322473 11.136287 41 H 4.595025 10.901838 8.938365 7.911466 9.008044 42 H 10.880667 4.589696 3.830941 4.538123 6.141088 43 H 10.674818 5.132830 2.758055 4.520774 7.245687 36 37 38 39 40 36 H 0.000000 37 H 5.536775 0.000000 38 H 6.610426 2.214430 0.000000 39 H 8.328958 4.661645 2.450512 0.000000 40 H 6.550362 6.335740 4.961985 4.307488 0.000000 41 H 4.118317 4.806591 4.304357 4.960330 2.477901 42 H 2.674494 7.057106 8.464472 10.375942 8.880136 43 H 3.312618 6.016221 7.647929 9.758753 9.028040 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661465 1.782106 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): 0.3149027 0.0583594 0.0551952 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 2801.6001859192 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000139 -0.000075 0.000037 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1713 222. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 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 0.000000021 -0.000000169 -0.000000158 2 9 -0.000001589 0.000000742 0.000000848 3 9 0.000000437 0.000000622 0.000000726 4 8 -0.000002358 0.000000350 0.000000175 5 1 0.000000221 0.000000028 -0.000000160 6 7 -0.000003219 -0.000000708 -0.000000122 7 7 0.000000302 -0.000000186 0.000000182 8 7 -0.000002962 0.000000154 -0.000000543 9 7 0.000000229 0.000000132 0.000001157 10 7 0.000002377 0.000000473 0.000001309 11 6 -0.000001183 -0.000001114 -0.000001088 12 6 0.000000798 -0.000001242 -0.000001346 13 6 0.000000519 -0.000000283 -0.000001626 14 6 0.000000251 -0.000001733 0.000000282 15 6 -0.000002193 0.000002408 -0.000002113 16 6 -0.000000933 -0.000000120 0.000000849 17 6 -0.000000654 -0.000000425 0.000000439 18 6 -0.000001197 0.000002112 0.000000711 19 6 0.000000432 0.000000180 0.000000642 20 6 -0.000000698 -0.000001484 -0.000000835 21 6 -0.000000303 0.000000537 0.000001492 22 6 -0.000000008 -0.000000565 -0.000001644 23 6 -0.000000708 0.000000222 0.000001049 24 6 0.000001432 -0.000000084 -0.000001877 25 6 0.000000667 -0.000000658 0.000000956 26 6 0.000000967 -0.000000200 0.000000701 27 6 0.000001478 -0.000000923 0.000000327 28 6 0.000001476 0.000000829 0.000001355 29 6 0.000001919 0.000000473 -0.000000216 30 6 0.000001105 0.000001076 0.000000857 31 6 0.000002818 -0.000000505 -0.000001139 32 1 -0.000001664 -0.000000391 -0.000000477 33 1 -0.000001318 -0.000000281 -0.000000968 34 1 -0.000000798 0.000000660 0.000000389 35 1 -0.000000152 0.000000712 0.000000638 36 1 0.000000425 -0.000000321 -0.000000361 37 1 0.000000132 0.000000322 -0.000000168 38 1 0.000000589 0.000000424 0.000000275 39 1 0.000001453 0.000000217 0.000000124 40 1 0.000002129 0.000000056 0.000000364 41 1 0.000001323 -0.000000050 0.000000414 42 1 -0.000000646 -0.000000921 -0.000000550 43 1 -0.000000917 -0.000000365 -0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001390 RMS 0.000000362 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.63D-10 DEPred=-2.16D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.98D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00033 0.00288 0.00469 0.00619 0.01153 Eigenvalues --- 0.01185 0.01509 0.01554 0.01709 0.01787 Eigenvalues --- 0.01808 0.01861 0.01948 0.02029 0.02064 Eigenvalues --- 0.02066 0.02127 0.02131 0.02135 0.02169 Eigenvalues --- 0.02172 0.02181 0.02200 0.02207 0.02216 Eigenvalues --- 0.02294 0.02330 0.02396 0.02472 0.02493 Eigenvalues --- 0.02523 0.03760 0.04238 0.04777 0.04969 Eigenvalues --- 0.05523 0.06214 0.06634 0.07155 0.07307 Eigenvalues --- 0.07675 0.08459 0.09459 0.11439 0.12773 Eigenvalues --- 0.15005 0.15729 0.15865 0.15923 0.15985 Eigenvalues --- 0.16003 0.16005 0.16011 0.16026 0.16109 Eigenvalues --- 0.16218 0.16707 0.19300 0.20861 0.22051 Eigenvalues --- 0.22425 0.22991 0.23177 0.23643 0.23815 Eigenvalues --- 0.23913 0.23964 0.24348 0.24868 0.25053 Eigenvalues --- 0.25105 0.25210 0.25538 0.25847 0.26664 Eigenvalues --- 0.27499 0.28090 0.31881 0.33096 0.34325 Eigenvalues --- 0.34446 0.34780 0.34972 0.35224 0.35319 Eigenvalues --- 0.35356 0.35388 0.35446 0.35532 0.35787 Eigenvalues --- 0.35852 0.35933 0.36457 0.37382 0.39428 Eigenvalues --- 0.39831 0.41069 0.41362 0.41729 0.42377 Eigenvalues --- 0.43142 0.44388 0.45325 0.45561 0.46465 Eigenvalues --- 0.46568 0.46649 0.47035 0.47628 0.48970 Eigenvalues --- 0.49292 0.50450 0.51513 0.52144 0.52395 Eigenvalues --- 0.53556 0.54166 0.54911 0.56492 0.59186 Eigenvalues --- 0.60184 0.65865 1.27151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.77272457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.27291511D-04 Quartic linear search produced a step of -0.06759. Iteration 1 RMS(Cart)= 0.00005661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 -0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 -0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95544 0.00000 -0.00000 0.00001 0.00001 2.95544 R22 2.79492 0.00000 -0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63848 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 -0.00000 0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 0.00000 -0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65043 0.00000 -0.00000 0.00000 0.00000 2.65044 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61746 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90734 0.00000 0.00000 0.00000 0.00000 1.90734 A3 1.78765 0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.90754 0.00000 0.00000 0.00000 0.00000 1.90754 A18 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 -0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 -0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 -0.00000 0.00000 0.00000 1.95683 A24 1.93385 -0.00000 0.00000 -0.00001 -0.00000 1.93385 A25 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85162 0.00000 -0.00000 0.00000 0.00000 1.85162 A27 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13006 -0.00000 -0.00000 0.00000 0.00000 2.13006 A29 2.05933 0.00000 -0.00000 0.00000 0.00000 2.05934 A30 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07373 A31 2.13710 -0.00000 -0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A35 2.12870 -0.00000 -0.00000 0.00000 0.00000 2.12870 A36 2.07779 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A37 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 A38 2.14238 0.00000 0.00000 -0.00000 -0.00000 2.14238 A39 2.07273 -0.00000 -0.00000 0.00000 0.00000 2.07273 A40 2.04649 0.00000 -0.00000 0.00000 0.00000 2.04649 A41 2.08570 -0.00000 -0.00000 -0.00000 -0.00000 2.08570 A42 2.15039 0.00000 0.00000 -0.00000 -0.00000 2.15039 A43 2.22999 -0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 A45 2.01173 0.00000 0.00000 0.00000 0.00000 2.01174 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 A48 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A49 1.95058 -0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23424 0.00000 -0.00000 0.00000 0.00000 2.23424 A52 1.99529 0.00000 -0.00000 0.00000 0.00000 1.99529 A53 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 -0.00000 -0.00000 0.00000 0.00000 2.18779 A55 2.12247 0.00000 -0.00000 0.00000 0.00000 2.12247 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08050 0.00000 0.00000 -0.00000 -0.00000 2.08050 A58 2.10493 0.00000 -0.00000 0.00000 0.00000 2.10493 A59 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A62 2.09888 0.00000 -0.00000 0.00000 0.00000 2.09888 A63 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 -0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 -0.00000 -0.00000 0.00000 0.00000 2.09364 A67 2.08838 -0.00000 -0.00000 0.00000 0.00000 2.08838 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A71 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D2 3.08067 -0.00000 -0.00000 -0.00000 -0.00000 3.08067 D3 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D4 3.13667 0.00000 -0.00000 0.00001 0.00001 3.13668 D5 -2.88440 0.00000 0.00000 -0.00000 -0.00000 -2.88440 D6 -0.78192 -0.00000 0.00000 -0.00001 -0.00001 -0.78193 D7 1.29804 0.00000 0.00000 -0.00000 -0.00000 1.29803 D8 0.00211 -0.00000 -0.00000 -0.00001 -0.00001 0.00211 D9 3.13610 -0.00000 -0.00000 -0.00001 -0.00001 3.13609 D10 -0.00445 0.00000 0.00000 0.00002 0.00002 -0.00443 D11 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D12 -0.00379 0.00000 0.00000 0.00002 0.00002 -0.00378 D13 -3.11434 0.00000 0.00000 0.00001 0.00001 -3.11433 D14 0.00102 -0.00000 -0.00000 -0.00001 -0.00001 0.00102 D15 -3.13311 -0.00000 -0.00000 -0.00001 -0.00001 -3.13311 D16 0.00547 -0.00000 -0.00000 -0.00002 -0.00002 0.00545 D17 -3.13791 -0.00000 -0.00000 -0.00001 -0.00001 -3.13791 D18 3.11278 -0.00000 -0.00000 -0.00001 -0.00001 3.11277 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03060 D20 1.78159 0.00000 0.00000 0.00001 0.00001 1.78160 D21 -0.33481 0.00000 0.00000 0.00001 0.00001 -0.33480 D22 -2.41193 0.00000 0.00000 0.00001 0.00001 -2.41192 D23 -1.32233 -0.00000 -0.00000 -0.00000 -0.00000 -1.32233 D24 2.84446 -0.00000 -0.00000 0.00000 0.00000 2.84446 D25 0.76734 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0.00000 0.00000 0.00000 -2.18297 D44 1.01254 0.00000 0.00000 0.00000 0.00000 1.01254 D45 0.11162 0.00000 -0.00000 -0.00000 -0.00000 0.11162 D46 -3.02598 0.00000 -0.00000 0.00000 0.00000 -3.02598 D47 -1.93236 -0.00000 -0.00000 -0.00000 -0.00000 -1.93236 D48 1.21322 -0.00000 -0.00000 -0.00000 -0.00000 1.21322 D49 2.25176 0.00000 -0.00000 0.00000 0.00000 2.25176 D50 -0.88584 0.00000 -0.00000 0.00000 0.00000 -0.88584 D51 -3.11142 0.00000 -0.00000 0.00001 0.00001 -3.11141 D52 -0.02720 0.00000 0.00000 -0.00000 -0.00000 -0.02721 D53 -0.02159 0.00000 -0.00000 0.00000 0.00000 -0.02158 D54 3.06263 -0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 0.05298 -0.00000 -0.00000 -0.00001 -0.00001 0.05297 D56 -3.12633 -0.00000 0.00000 -0.00001 -0.00001 -3.12635 D57 -3.03567 -0.00000 -0.00000 -0.00001 -0.00001 -3.03568 D58 0.06820 -0.00000 0.00000 -0.00001 -0.00001 0.06818 D59 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13906 D60 -0.05231 0.00000 -0.00000 0.00001 0.00001 -0.05230 D61 0.05264 0.00000 -0.00000 0.00001 0.00001 0.05265 D62 -3.13872 0.00000 -0.00000 0.00001 0.00001 -3.13871 D63 -3.10964 -0.00000 0.00000 -0.00001 -0.00001 -3.10965 D64 0.08325 -0.00000 0.00000 -0.00001 -0.00001 0.08323 D65 0.08244 -0.00000 0.00000 -0.00001 -0.00001 0.08243 D66 -3.00786 -0.00000 0.00000 -0.00001 -0.00001 -3.00787 D67 -0.03630 -0.00000 -0.00000 0.00000 0.00000 -0.03630 D68 3.05151 0.00000 -0.00000 0.00001 0.00001 3.05151 D69 3.06430 0.00000 0.00000 0.00001 0.00001 3.06431 D70 -0.03876 0.00000 -0.00000 0.00001 0.00001 -0.03875 D71 0.07761 0.00000 0.00000 0.00001 0.00001 0.07762 D72 -3.12271 -0.00000 -0.00000 0.00001 0.00001 -3.12271 D73 -3.06791 0.00000 0.00000 0.00001 0.00001 -3.06790 D74 0.01495 -0.00000 -0.00000 0.00001 0.00000 0.01496 D75 0.00359 0.00000 0.00000 -0.00000 -0.00000 0.00359 D76 3.13522 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13066 -0.00000 0.00000 -0.00001 -0.00001 -3.13068 D78 0.00097 -0.00000 0.00000 -0.00001 -0.00001 0.00096 D79 -3.08463 -0.00000 0.00001 -0.00011 -0.00010 -3.08473 D80 0.05727 -0.00000 0.00001 -0.00011 -0.00010 0.05718 D81 0.06747 0.00000 0.00001 -0.00011 -0.00010 0.06737 D82 -3.07381 0.00000 0.00001 -0.00011 -0.00010 -3.07391 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00001 -0.00001 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14069 -0.00000 -0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 -0.00000 0.00001 0.00001 -0.00406 D95 -0.00104 0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.012858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190606 5.354163 7.722189 2 9 0 -0.344540 7.429211 1.436089 3 9 0 2.935123 10.161299 4.811868 4 8 0 2.705781 5.928617 5.037228 5 1 0 1.759445 5.737538 4.980971 6 7 0 5.192632 6.072532 1.650567 7 7 0 4.919217 8.139524 2.530329 8 7 0 4.746440 7.191443 3.479218 9 7 0 1.871149 7.726686 8.747187 10 7 0 -0.084970 9.145687 15.957140 11 6 0 5.184549 7.417924 1.456246 12 6 0 4.908904 5.969401 2.936611 13 6 0 4.399122 7.547570 4.832567 14 6 0 2.894350 7.321018 5.129446 15 6 0 2.003146 8.103142 4.109648 16 6 0 1.188485 7.401954 3.214680 17 6 0 0.434613 8.117147 2.295506 18 6 0 0.418900 9.513286 2.278964 19 6 0 1.253143 10.205689 3.141546 20 6 0 2.035424 9.495664 4.013371 21 6 0 2.541226 7.843402 6.467310 22 6 0 2.191503 7.121865 7.591937 23 6 0 1.766033 5.502236 9.344307 24 6 0 1.638485 6.848951 9.729028 25 6 0 1.271444 7.318929 11.074019 26 6 0 1.087458 6.426573 12.139274 27 6 0 0.738572 6.891998 13.397520 28 6 0 0.569104 8.267485 13.607038 29 6 0 0.752873 9.169284 12.548753 30 6 0 1.101154 8.693376 11.295475 31 6 0 0.208512 8.751659 14.903246 32 1 0 5.385992 7.880508 0.499279 33 1 0 4.813283 5.058822 3.509898 34 1 0 1.163167 6.319360 3.177389 35 1 0 -0.289666 10.011591 1.617008 36 1 0 2.550902 8.921254 6.593030 37 1 0 1.619802 4.619161 9.951739 38 1 0 1.218735 5.359176 11.999958 39 1 0 0.598298 6.196752 14.217731 40 1 0 0.621621 10.233103 12.713808 41 1 0 1.244481 9.382840 10.471246 42 1 0 4.654204 8.595595 4.973475 43 1 0 4.976295 6.932585 5.527154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088571 0.000000 3 F 5.668583 5.442093 0.000000 4 O 2.793639 4.952216 4.244877 0.000000 5 H 2.801277 4.455861 4.580445 0.967071 0.000000 6 N 6.811227 5.704985 5.639875 4.204120 4.794850 7 N 6.492994 5.423010 3.637255 4.008984 4.664691 8 N 5.283057 5.490809 3.725167 2.861191 3.645715 9 N 2.604139 7.645254 4.748275 4.206358 4.260700 10 N 9.347102 14.624451 11.591787 11.721019 11.640173 11 C 7.244643 5.529137 4.883259 4.602800 5.194105 12 C 5.537998 5.655200 4.998440 3.044341 3.761949 13 C 4.247175 5.835443 2.995881 2.351659 3.204081 14 C 3.329579 4.913552 2.858271 1.408134 1.953833 15 C 4.543400 3.621288 2.365947 2.466305 2.532721 16 C 5.051270 2.348253 3.635346 2.791879 2.493203 17 C 6.337703 1.348678 4.094287 4.179104 3.824846 18 C 7.075729 2.374162 3.628622 5.068302 4.832615 19 C 6.737836 3.629050 2.370865 4.898684 4.858415 20 C 5.561605 4.071466 1.374818 3.771138 3.890492 21 C 2.809621 5.814841 2.875463 2.395540 2.693520 22 C 1.772495 6.664866 4.185680 2.866157 2.986667 23 C 1.683287 8.408785 6.604291 4.428979 4.369681 24 C 2.562544 8.546457 6.068887 4.898890 4.877901 25 C 3.992484 9.773089 7.075411 6.358705 6.313808 26 C 4.677354 10.845002 8.429290 7.301094 7.222716 27 C 6.056627 12.022378 9.445983 8.642482 8.556475 28 C 6.763739 12.233947 9.302667 9.136593 9.067887 29 C 6.318065 11.301481 8.099735 8.410635 8.370268 30 C 5.010551 10.044682 6.896042 7.027401 7.003091 31 C 8.187750 13.543228 10.547862 10.561449 10.485316 32 H 8.292366 5.824112 5.459596 5.620177 6.150588 33 H 4.970820 6.043389 5.590874 2.744239 3.456969 34 H 4.758408 2.556770 4.535619 2.447721 1.986699 35 H 8.069487 2.589291 4.541894 6.110751 5.812283 36 H 3.758850 6.099493 2.204060 3.376445 3.655296 37 H 2.415976 9.179941 7.672265 5.200619 5.096940 38 H 4.386783 10.877692 8.813343 7.142490 7.049943 39 H 6.740732 12.875491 10.471326 9.423111 9.320777 40 H 7.154162 11.661141 8.233961 9.044457 9.016735 41 H 4.968169 9.379536 5.957586 6.602696 6.610335 42 H 4.912396 6.233859 2.330834 3.303512 4.067946 43 H 3.881966 6.730136 3.886208 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936171 6.025386 0.000000 10 N 15.555559 14.364313 13.522578 7.604169 0.000000 11 C 1.359377 1.320894 2.082222 8.014472 15.525106 12 C 1.321003 2.207851 1.346923 6.788136 14.302508 13 C 3.595903 2.433353 1.441877 4.663366 12.100297 14 C 4.352404 3.394915 2.484004 3.781475 11.377378 15 C 4.510353 3.316480 2.958766 4.654665 12.075189 16 C 4.499667 3.864027 3.573980 5.583915 12.924108 17 C 5.218730 4.490804 4.566175 6.621199 13.710146 18 C 5.917955 4.712033 5.055607 6.865775 13.692388 19 C 5.901321 4.252379 4.626319 6.160405 12.928789 20 C 5.221938 3.514938 3.597827 5.056213 12.135575 21 C 5.776414 4.608942 3.770506 2.379173 9.932257 22 C 6.738528 5.839172 4.842210 1.342772 8.902517 23 C 8.441592 7.957899 6.792313 2.305598 7.773706 24 C 8.859816 8.015613 6.988334 1.337372 6.858183 25 C 10.282543 9.325999 8.353015 2.437224 5.387186 26 C 11.269019 10.485628 9.432377 3.716278 4.831591 27 C 12.589722 11.710250 10.701654 4.858502 3.508417 28 C 13.005847 11.900981 11.008212 5.060231 2.592688 29 C 12.168476 10.898975 10.105291 4.217053 3.509934 30 C 10.799689 9.576645 8.754301 2.832164 4.831418 31 C 14.410159 13.253472 12.390943 6.458482 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446202 33 H 2.151424 3.234424 2.133888 6.572886 13.986750 34 H 4.316098 4.223694 3.700199 5.788303 13.147928 35 H 6.750771 5.609924 6.064934 7.792904 14.367709 36 H 6.286645 4.767133 4.184311 2.555278 9.730608 37 H 9.153517 8.851916 7.634529 3.342280 7.711065 38 H 11.109034 10.540293 9.402388 4.075692 5.629974 39 H 13.381217 12.611109 11.554746 5.821315 3.491220 40 H 12.672798 11.249696 10.561415 4.855670 3.492985 41 H 10.215205 8.837855 8.121231 2.471424 5.649665 42 H 4.206837 2.499439 2.052549 4.768784 11.975110 43 H 3.976736 3.231241 2.076989 4.543251 11.802492 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518956 0.000000 14 C 4.329757 3.270141 1.550420 0.000000 15 C 4.198975 3.791081 2.563586 1.563953 0.000000 16 C 4.365876 3.996379 3.598187 2.565707 1.398680 17 C 4.873927 5.004309 4.741142 3.836058 2.398250 18 C 5.270562 5.757756 5.121239 4.365677 2.801739 19 C 5.105666 5.599350 4.452228 3.868673 2.433193 20 C 4.557727 4.674487 3.170681 2.590842 1.396219 21 C 5.681457 4.645817 2.492324 1.479007 2.432193 22 C 6.833204 5.512214 3.559344 2.568564 3.622806 23 C 8.807816 7.152234 5.610023 4.727169 5.850008 24 C 9.018715 7.589874 5.664320 4.791263 5.769177 25 C 10.383822 9.014974 6.985011 6.162125 7.046477 26 C 11.484599 9.975042 8.100106 7.294010 8.253742 27 C 12.752934 11.299269 9.337442 8.555261 9.451486 28 C 13.025584 11.746194 9.600972 8.841501 9.606451 29 C 12.072727 10.950120 8.687038 7.940286 8.597578 30 C 10.728994 9.580689 7.345655 6.566493 7.266228 31 C 14.400055 13.154276 10.974043 10.236582 10.960978 32 H 1.081826 3.133772 4.456696 5.287698 4.952573 33 H 3.149712 1.080257 2.848657 3.379758 4.186221 34 H 4.510065 3.769747 3.836602 2.794788 2.180951 35 H 6.059702 6.716084 6.196446 5.451088 3.887469 36 H 5.965119 5.257662 2.898647 2.195630 2.671429 37 H 9.628806 7.864691 6.519672 5.672655 6.812863 38 H 11.451462 9.804793 8.140972 7.338967 8.390568 39 H 13.615450 12.078770 10.215297 9.441015 10.381776 40 H 12.469092 11.495805 9.143061 8.436118 8.970893 41 H 10.032709 9.047114 6.716746 5.958859 6.533232 42 H 3.746876 3.333254 1.087787 2.178523 2.831399 43 H 4.105023 2.764630 1.092605 2.154889 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434245 1.396325 0.000000 19 C 2.805434 2.397453 1.385435 0.000000 20 C 2.395586 2.722860 2.370997 1.369736 0.000000 21 C 3.550265 4.681528 4.983474 4.277880 3.001270 22 C 4.499430 5.668283 6.090049 5.495131 4.297141 23 C 6.443200 7.635184 8.235433 7.801267 6.666253 24 C 6.553247 7.636418 8.005593 7.403452 6.311212 25 C 7.860216 8.854362 9.104670 8.441436 7.427961 26 C 8.978304 10.009197 10.353766 9.760547 8.737750 27 C 10.205524 11.173545 11.427844 10.790289 9.824621 28 C 10.446717 11.313331 11.397361 10.665414 9.782483 29 C 9.509897 10.312001 10.280975 9.477339 8.637374 30 C 8.183804 9.042995 9.079382 8.294380 7.385497 31 C 11.806973 12.625721 12.648985 11.897185 11.067092 32 H 5.022099 5.272436 5.523155 5.428489 5.117018 33 H 4.326265 5.477303 6.377150 6.269012 5.258854 34 H 1.083531 2.130856 3.400332 3.887535 3.398323 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946860 4.857364 4.848412 3.904702 2.692640 37 H 7.301913 8.500499 9.179657 8.816034 7.695274 38 H 9.019699 10.119172 10.601607 10.097590 9.031229 39 H 11.084583 12.077010 12.392164 11.797554 10.820219 40 H 9.928251 10.632651 10.461606 9.593110 8.845353 41 H 7.522286 8.312676 8.234809 7.375747 6.507109 42 H 4.065630 5.020497 5.102974 4.185163 2.930859 43 H 4.462661 5.698562 6.162840 5.501472 4.184451 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789341 2.423845 0.000000 24 C 3.527419 2.224291 1.406386 0.000000 25 C 4.807202 3.606971 2.556735 1.471258 0.000000 26 C 6.024286 4.730816 3.021043 2.508250 1.401755 27 C 7.223749 5.989044 4.406319 3.777503 2.421751 28 C 7.419221 6.334514 5.220164 4.265533 2.794499 29 C 6.476119 5.552622 4.974154 3.757539 2.422307 30 C 5.109544 4.168297 3.799013 2.478787 1.402550 31 C 8.799517 7.748788 6.624682 5.695405 4.224395 32 H 6.611464 7.815759 9.848594 10.014798 11.360898 33 H 4.654290 5.271898 6.597172 7.208431 8.652666 34 H 3.878831 4.603229 6.249962 6.590172 7.960379 35 H 6.020001 7.085654 9.179942 8.917675 9.956031 36 H 1.085202 2.089206 4.458165 3.868000 4.927852 37 H 4.835908 3.486981 1.081747 2.240962 2.944420 38 H 6.207299 4.846029 2.715231 2.748225 2.168126 39 H 8.158153 6.877157 5.059271 4.653580 3.405192 40 H 6.958038 6.194990 5.919824 4.625517 3.406404 41 H 4.481397 3.781439 4.074444 2.669592 2.150301 42 H 2.694812 3.884987 6.083961 5.895813 7.091515 43 H 2.764605 3.471918 5.188674 5.366909 6.681533 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793221 2.430358 1.402490 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717272 2.450818 1.429897 2.452422 3.717017 32 H 12.493230 13.745555 13.970165 12.973687 11.643815 33 H 9.498349 10.850294 11.413186 10.727708 9.359759 34 H 8.962846 10.244964 10.626650 9.803717 8.458316 35 H 11.201201 12.229865 12.146613 11.013602 9.866346 36 H 6.255072 7.328267 7.317872 6.226160 4.926122 37 H 2.887115 4.220872 5.270241 5.310336 4.321325 38 H 1.084425 2.129150 3.385703 3.877515 3.409840 39 H 2.147576 1.084339 2.159105 3.412525 3.876285 40 H 3.877727 3.412348 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293070 9.444520 9.556888 8.540161 7.252682 43 H 7.687602 8.938825 9.299990 8.493701 7.168725 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831575 4.165781 0.000000 34 H 12.013457 5.238483 3.875933 0.000000 35 H 13.355138 6.164732 7.358874 4.263576 0.000000 36 H 8.635695 6.801080 5.435296 4.512456 5.832534 37 H 6.602022 10.685016 7.203398 6.999358 10.109011 38 H 4.578053 12.489546 9.224538 8.874839 11.477190 39 H 2.673839 14.627132 11.563679 11.055463 13.195442 40 H 2.675625 13.320235 11.360245 10.322497 11.136359 41 H 4.595024 10.901799 8.938335 7.911502 9.008133 42 H 10.880665 4.589694 3.830943 4.538118 6.141072 43 H 10.674824 5.132829 2.758058 4.520772 7.245679 36 37 38 39 40 36 H 0.000000 37 H 5.536775 0.000000 38 H 6.610441 2.214425 0.000000 39 H 8.328964 4.661647 2.450509 0.000000 40 H 6.550343 6.335750 4.961984 4.307489 0.000000 41 H 4.118295 4.806599 4.304358 4.960329 2.477900 42 H 2.674489 7.057106 8.464533 10.375987 8.880085 43 H 3.312616 6.016222 7.648010 9.758813 9.027989 41 42 43 41 H 0.000000 42 H 6.517012 0.000000 43 H 6.661398 1.782107 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): 0.3149027 0.0583593 0.0551952 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 2801.5999872393 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000083 -0.000047 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2314. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 902 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2314. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2014 725. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 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 -0.000000450 -0.000000281 0.000000018 2 9 -0.000001387 0.000000805 0.000000787 3 9 0.000000529 0.000000334 0.000000502 4 8 -0.000001947 -0.000000352 0.000000310 5 1 -0.000000015 0.000000177 -0.000000038 6 7 -0.000001185 -0.000000704 -0.000000337 7 7 -0.000001497 -0.000000787 -0.000000740 8 7 -0.000000624 -0.000000232 0.000000153 9 7 0.000000424 0.000000028 0.000000134 10 7 0.000002501 0.000000406 0.000001126 11 6 -0.000001162 -0.000000368 -0.000001093 12 6 -0.000002217 -0.000000795 -0.000001600 13 6 0.000000074 -0.000000564 -0.000000894 14 6 -0.000000009 -0.000000061 -0.000000098 15 6 -0.000001263 0.000000708 -0.000000760 16 6 -0.000000796 0.000000586 0.000000448 17 6 -0.000001102 -0.000000131 0.000000004 18 6 -0.000000831 0.000001432 0.000000770 19 6 0.000000326 0.000000373 0.000000803 20 6 -0.000000839 -0.000000599 -0.000000910 21 6 -0.000000146 -0.000000290 0.000000584 22 6 0.000000155 0.000000110 -0.000000425 23 6 -0.000000107 0.000000394 0.000000148 24 6 0.000000739 -0.000000263 -0.000000546 25 6 0.000000834 -0.000000211 0.000000644 26 6 0.000001088 -0.000000176 0.000000037 27 6 0.000001369 -0.000000272 0.000000670 28 6 0.000001705 0.000000379 0.000000884 29 6 0.000001797 0.000000533 0.000000141 30 6 0.000001288 0.000000356 0.000000442 31 6 0.000002455 -0.000000238 -0.000000454 32 1 -0.000001512 -0.000000530 -0.000000640 33 1 -0.000001458 -0.000000310 -0.000000693 34 1 -0.000001086 0.000000560 0.000000424 35 1 -0.000000513 0.000000651 0.000000629 36 1 0.000000308 -0.000000157 -0.000000289 37 1 0.000000059 0.000000110 -0.000000093 38 1 0.000000639 0.000000246 0.000000213 39 1 0.000001441 0.000000189 0.000000174 40 1 0.000002122 0.000000047 0.000000415 41 1 0.000001306 0.000000025 0.000000347 42 1 -0.000000304 -0.000000736 -0.000000523 43 1 -0.000000707 -0.000000394 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002501 RMS 0.000000822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000904 RMS 0.000000198 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -6.09D-11 DEPred=-8.01D-11 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.09D-04 DXMaxT set to 1.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00315 0.00491 0.00628 0.01163 Eigenvalues --- 0.01187 0.01507 0.01533 0.01701 0.01787 Eigenvalues --- 0.01807 0.01823 0.01862 0.02013 0.02063 Eigenvalues --- 0.02065 0.02127 0.02131 0.02144 0.02154 Eigenvalues --- 0.02170 0.02172 0.02200 0.02207 0.02214 Eigenvalues --- 0.02293 0.02344 0.02406 0.02470 0.02493 Eigenvalues --- 0.02524 0.03682 0.04419 0.04795 0.04978 Eigenvalues --- 0.05538 0.06186 0.06641 0.07110 0.07351 Eigenvalues --- 0.07677 0.08459 0.09388 0.11423 0.12795 Eigenvalues --- 0.15071 0.15662 0.15790 0.15929 0.15985 Eigenvalues --- 0.16003 0.16006 0.16012 0.16023 0.16102 Eigenvalues --- 0.16187 0.16671 0.19209 0.20665 0.22055 Eigenvalues --- 0.22439 0.22991 0.23166 0.23659 0.23836 Eigenvalues --- 0.23923 0.23961 0.24308 0.24812 0.25032 Eigenvalues --- 0.25127 0.25208 0.25482 0.25838 0.26471 Eigenvalues --- 0.27388 0.28144 0.31776 0.32993 0.34301 Eigenvalues --- 0.34414 0.34788 0.34973 0.35225 0.35320 Eigenvalues --- 0.35357 0.35402 0.35447 0.35534 0.35790 Eigenvalues --- 0.35840 0.35918 0.36350 0.37103 0.39623 Eigenvalues --- 0.39671 0.40945 0.41244 0.41728 0.42378 Eigenvalues --- 0.43144 0.44403 0.45268 0.45580 0.46385 Eigenvalues --- 0.46493 0.46667 0.46919 0.47086 0.48528 Eigenvalues --- 0.49018 0.50379 0.51500 0.52105 0.52154 Eigenvalues --- 0.53539 0.54107 0.54721 0.56080 0.57822 Eigenvalues --- 0.59733 0.65946 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.79256360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34081914D-04 Quartic linear search produced a step of -0.19282. Iteration 1 RMS(Cart)= 0.00012175 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 -0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95544 0.00000 -0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 -0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 0.00000 -0.00000 0.00000 -0.00000 2.78027 R36 2.64893 0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 0.00000 -0.00000 0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90734 0.00000 -0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 -0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95790 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 0.00000 -0.00000 1.95781 A16 1.87870 0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.90754 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83581 0.00000 -0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 -0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 -0.00000 -0.00000 -0.00000 1.95683 A24 1.93385 -0.00000 0.00000 -0.00000 -0.00000 1.93385 A25 1.93192 0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85162 0.00000 -0.00000 0.00000 0.00000 1.85162 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13006 -0.00000 -0.00000 -0.00000 -0.00000 2.13006 A29 2.05934 0.00000 -0.00000 0.00000 0.00000 2.05934 A30 2.07373 0.00000 0.00000 -0.00000 -0.00000 2.07373 A31 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 0.00000 -0.00000 0.00000 0.00000 2.07096 A33 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A34 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 -0.00000 -0.00000 -0.00000 -0.00000 2.12870 A36 2.07779 0.00000 0.00000 0.00000 0.00000 2.07779 A37 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 A38 2.14238 0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07273 -0.00000 -0.00000 -0.00000 -0.00000 2.07272 A40 2.04649 -0.00000 -0.00000 0.00000 -0.00000 2.04649 A41 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A42 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 A43 2.22999 -0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 A45 2.01174 0.00000 -0.00000 0.00000 0.00000 2.01174 A46 1.96694 -0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 -0.00000 0.00000 2.12426 A49 1.95058 0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23424 -0.00000 -0.00000 -0.00000 -0.00000 2.23424 A52 1.99529 0.00000 -0.00000 0.00000 0.00000 1.99529 A53 2.10006 0.00000 0.00000 0.00000 0.00000 2.10007 A54 2.18779 -0.00000 -0.00000 -0.00001 -0.00001 2.18779 A55 2.12247 0.00000 -0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 -0.00000 -0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 0.00000 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-0.78192 D7 1.29803 0.00000 0.00000 0.00000 0.00001 1.29804 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13609 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D11 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11433 -0.00000 -0.00000 -0.00000 -0.00001 -3.11434 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D16 0.00545 0.00000 0.00000 0.00000 0.00001 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00001 0.00001 3.11277 D19 -0.03060 -0.00000 -0.00000 0.00000 0.00000 -0.03059 D20 1.78160 -0.00000 -0.00000 0.00000 0.00000 1.78160 D21 -0.33480 0.00000 -0.00000 0.00000 0.00000 -0.33480 D22 -2.41192 -0.00000 -0.00000 0.00000 0.00000 -2.41192 D23 -1.32233 0.00000 0.00000 -0.00000 -0.00000 -1.32233 D24 2.84446 0.00000 -0.00000 -0.00000 -0.00000 2.84446 D25 0.76734 0.00000 0.00000 -0.00000 -0.00000 0.76734 D26 0.01006 0.00000 0.00000 0.00000 0.00001 0.01007 D27 -3.07972 0.00000 0.00000 0.00001 0.00001 -3.07971 D28 -0.00885 -0.00000 -0.00000 -0.00001 -0.00001 -0.00885 D29 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D30 1.14113 0.00000 0.00000 0.00000 0.00000 1.14113 D31 -0.97571 0.00000 0.00000 0.00000 0.00000 -0.97571 D32 -3.02495 -0.00000 -0.00000 0.00000 0.00000 -3.02495 D33 -3.05046 0.00000 0.00000 0.00000 0.00000 -3.05046 D34 1.11589 0.00000 0.00000 0.00000 0.00000 1.11589 D35 -0.93335 -0.00000 -0.00000 0.00000 0.00000 -0.93335 D36 -0.96186 0.00000 0.00000 0.00000 0.00000 -0.96186 D37 -3.07870 -0.00000 0.00000 -0.00000 0.00000 -3.07870 D38 1.15525 -0.00000 0.00000 0.00000 0.00000 1.15525 D39 -0.04213 -0.00000 -0.00000 0.00000 0.00000 -0.04213 D40 -3.12980 -0.00000 -0.00000 0.00001 0.00000 -3.12979 D41 2.00241 0.00000 -0.00000 0.00000 0.00000 2.00241 D42 -1.08526 0.00000 -0.00000 0.00001 0.00001 -1.08526 D43 -2.18297 0.00000 -0.00000 0.00000 0.00000 -2.18297 D44 1.01254 0.00000 -0.00000 0.00001 0.00000 1.01255 D45 0.11162 -0.00000 0.00000 0.00000 0.00000 0.11162 D46 -3.02598 -0.00000 -0.00000 -0.00000 -0.00000 -3.02599 D47 -1.93236 -0.00000 0.00000 0.00000 0.00000 -1.93236 D48 1.21322 -0.00000 0.00000 -0.00000 -0.00000 1.21322 D49 2.25176 0.00000 -0.00000 0.00000 0.00000 2.25177 D50 -0.88584 0.00000 -0.00000 -0.00000 -0.00000 -0.88584 D51 -3.11141 0.00000 -0.00000 0.00001 0.00000 -3.11141 D52 -0.02721 0.00000 0.00000 0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 -0.00000 0.00000 0.00000 -0.02158 D54 3.06263 0.00000 0.00000 -0.00000 -0.00000 3.06262 D55 0.05297 -0.00000 0.00000 -0.00001 -0.00001 0.05296 D56 -3.12635 -0.00000 0.00000 -0.00001 -0.00001 -3.12635 D57 -3.03568 -0.00000 0.00000 -0.00001 -0.00001 -3.03569 D58 0.06818 0.00000 0.00000 -0.00001 -0.00000 0.06818 D59 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 0.00000 0.00000 -0.05230 D61 0.05265 0.00000 -0.00000 0.00001 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 0.00001 0.00000 -3.13871 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08323 -0.00000 0.00000 -0.00001 -0.00001 0.08323 D65 0.08243 0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00787 -0.00000 0.00000 -0.00001 -0.00001 -3.00787 D67 -0.03630 -0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05151 0.00000 -0.00000 0.00000 0.00000 3.05152 D69 3.06431 0.00000 -0.00000 0.00001 0.00001 3.06432 D70 -0.03875 0.00000 -0.00000 0.00000 0.00000 -0.03874 D71 0.07762 -0.00000 -0.00000 -0.00001 -0.00001 0.07761 D72 -3.12271 -0.00000 -0.00000 -0.00001 -0.00001 -3.12272 D73 -3.06790 -0.00000 -0.00000 -0.00000 -0.00000 -3.06791 D74 0.01496 -0.00000 -0.00000 -0.00001 -0.00001 0.01495 D75 0.00359 0.00000 0.00000 0.00001 0.00001 0.00360 D76 3.13523 0.00000 -0.00000 -0.00000 -0.00000 3.13523 D77 -3.13068 -0.00000 0.00000 0.00002 0.00002 -3.13066 D78 0.00096 -0.00000 0.00000 0.00001 0.00001 0.00097 D79 -3.08473 0.00000 0.00002 0.00018 0.00020 -3.08453 D80 0.05718 0.00000 0.00002 0.00018 0.00020 0.05738 D81 0.06737 0.00000 0.00002 0.00019 0.00021 0.06758 D82 -3.07391 0.00000 0.00002 0.00019 0.00021 -3.07370 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00001 0.00002 0.00760 D85 0.00240 0.00000 0.00000 0.00001 0.00001 0.00240 D86 -3.13432 0.00000 0.00000 0.00002 0.00002 -3.13430 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00217 -0.00000 -0.00000 -0.00000 -0.00001 -0.00218 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00002 -0.00002 3.13601 D94 -0.00406 -0.00000 -0.00000 -0.00001 -0.00001 -0.00407 D95 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 -0.00000 -0.00001 -0.00001 3.13904 D98 -0.00212 0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000754 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-3.144755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190518 5.354168 7.722171 2 9 0 -0.344522 7.429293 1.436061 3 9 0 2.935179 10.161295 4.811874 4 8 0 2.705732 5.928618 5.037225 5 1 0 1.759393 5.737560 4.980956 6 7 0 5.192622 6.072486 1.650581 7 7 0 4.919240 8.139482 2.530348 8 7 0 4.746432 7.191401 3.479231 9 7 0 1.871133 7.726696 8.747185 10 7 0 -0.084924 9.145662 15.957165 11 6 0 5.184571 7.417880 1.456266 12 6 0 4.908873 5.969358 2.936621 13 6 0 4.399113 7.547532 4.832578 14 6 0 2.894334 7.321014 5.129445 15 6 0 2.003156 8.103162 4.109641 16 6 0 1.188486 7.401995 3.214666 17 6 0 0.434642 8.117208 2.295483 18 6 0 0.418970 9.513347 2.278939 19 6 0 1.253223 10.205729 3.141528 20 6 0 2.035474 9.495683 4.013362 21 6 0 2.541212 7.843405 6.467308 22 6 0 2.191465 7.121872 7.591930 23 6 0 1.765956 5.502244 9.344292 24 6 0 1.638453 6.848960 9.729022 25 6 0 1.271432 7.318933 11.074019 26 6 0 1.087669 6.426588 12.139321 27 6 0 0.738797 6.892006 13.397575 28 6 0 0.569122 8.267473 13.607051 29 6 0 0.752671 9.169262 12.548718 30 6 0 1.100941 8.693362 11.295434 31 6 0 0.208544 8.751639 14.903265 32 1 0 5.386036 7.880463 0.499304 33 1 0 4.813225 5.058779 3.509904 34 1 0 1.163140 6.319402 3.177376 35 1 0 -0.289573 10.011671 1.616972 36 1 0 2.550916 8.921256 6.593030 37 1 0 1.619688 4.619173 9.951720 38 1 0 1.219125 5.359209 12.000038 39 1 0 0.598696 6.196769 14.217824 40 1 0 0.621259 10.233066 12.713741 41 1 0 1.244099 9.382816 10.471167 42 1 0 4.654218 8.595551 4.973492 43 1 0 4.976265 6.932532 5.527169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088565 0.000000 3 F 5.668582 5.442094 0.000000 4 O 2.793631 4.952217 4.244877 0.000000 5 H 2.801271 4.455862 4.580446 0.967071 0.000000 6 N 6.811227 5.704990 5.639874 4.204126 4.794855 7 N 6.492990 5.423008 3.637250 4.008986 4.664691 8 N 5.283054 5.490806 3.725163 2.861193 3.645714 9 N 2.604141 7.645267 4.748277 4.206357 4.260707 10 N 9.347095 14.624492 11.591809 11.721016 11.640182 11 C 7.244641 5.529142 4.883257 4.602805 5.194108 12 C 5.537996 5.655197 4.998438 3.044344 3.761949 13 C 4.247174 5.835442 2.995879 2.351659 3.204081 14 C 3.329575 4.913553 2.858271 1.408134 1.953834 15 C 4.543397 3.621287 2.365947 2.466307 2.532723 16 C 5.051264 2.348253 3.635346 2.791881 2.493203 17 C 6.337699 1.348677 4.094288 4.179105 3.824847 18 C 7.075728 2.374162 3.628622 5.068304 4.832619 19 C 6.737838 3.629051 2.370865 4.898686 4.858420 20 C 5.561605 4.071465 1.374820 3.771139 3.890494 21 C 2.809621 5.814842 2.875463 2.395540 2.693523 22 C 1.772496 6.664868 4.185680 2.866154 2.986669 23 C 1.683287 8.408790 6.604290 4.428972 4.369681 24 C 2.562543 8.546471 6.068888 4.898884 4.877906 25 C 3.992482 9.773113 7.075418 6.358701 6.313816 26 C 4.677347 10.845108 8.429283 7.301087 7.222753 27 C 6.056620 12.022482 9.445983 8.642476 8.556508 28 C 6.763733 12.233981 9.302683 9.136589 9.067895 29 C 6.318062 11.301437 8.099767 8.410633 8.370250 30 C 5.010549 10.044624 6.896071 7.027399 7.003067 31 C 8.187743 13.543266 10.547883 10.561445 10.485324 32 H 8.292365 5.824119 5.459593 5.620183 6.150592 33 H 4.970819 6.043386 5.590872 2.744241 3.456967 34 H 4.758397 2.556771 4.535619 2.447722 1.986696 35 H 8.069488 2.589290 4.541895 6.110753 5.812287 36 H 3.758851 6.099496 2.204058 3.376444 3.655299 37 H 2.415978 9.179942 7.672264 5.200615 5.096940 38 H 4.386773 10.877861 8.813318 7.142478 7.050004 39 H 6.740725 12.875645 10.471318 9.423104 9.320827 40 H 7.154159 11.661044 8.234008 9.044457 9.016701 41 H 4.968169 9.379399 5.957632 6.602695 6.610283 42 H 4.912394 6.233858 2.330831 3.303511 4.067945 43 H 3.881966 6.730135 3.886205 2.530456 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008151 6.936167 6.025381 0.000000 10 N 15.555553 14.364313 13.522572 7.604173 0.000000 11 C 1.359377 1.320894 2.082222 8.014470 15.525105 12 C 1.321002 2.207850 1.346924 6.788133 14.302499 13 C 3.595903 2.433352 1.441876 4.663360 12.100291 14 C 4.352407 3.394914 2.484004 3.781475 11.377382 15 C 4.510356 3.316478 2.958764 4.654672 12.075211 16 C 4.499674 3.864027 3.573979 5.583923 12.924134 17 C 5.218731 4.490798 4.566170 6.621212 13.710187 18 C 5.917949 4.712021 5.055597 6.865792 13.692442 19 C 5.901312 4.252364 4.626308 6.160422 12.928841 20 C 5.221934 3.514928 3.597819 5.056224 12.135610 21 C 5.776416 4.608940 3.770505 2.379173 9.932263 22 C 6.738529 5.839169 4.842208 1.342773 8.902518 23 C 8.441588 7.957893 6.792306 2.305598 7.773695 24 C 8.859810 8.015604 6.988324 1.337372 6.858180 25 C 10.282536 9.325992 8.353005 2.437226 5.387184 26 C 11.268971 10.485577 9.432319 3.716273 4.831590 27 C 12.589679 11.710206 10.701603 4.858500 3.508416 28 C 13.005840 11.900977 11.008205 5.060234 2.592687 29 C 12.168507 10.899013 10.105328 4.217062 3.509933 30 C 10.799723 9.576686 8.754342 2.832175 4.831417 31 C 14.410153 13.253470 12.390936 6.458485 1.162791 32 H 2.152122 2.100031 3.124719 8.966924 16.446203 33 H 2.151424 3.234424 2.133888 6.572883 13.986736 34 H 4.316109 4.223697 3.700200 5.788307 13.147943 35 H 6.750760 5.609908 6.064922 7.792926 14.367777 36 H 6.286644 4.767129 4.184307 2.555281 9.730623 37 H 9.153517 8.851914 7.634526 3.342278 7.711042 38 H 11.108947 10.540199 9.402285 4.075680 5.629976 39 H 13.381150 12.611039 11.554668 5.821311 3.491219 40 H 12.672857 11.249766 10.561484 4.855682 3.492984 41 H 10.215276 8.837938 8.121318 2.471442 5.649665 42 H 4.206836 2.499438 2.052548 4.768776 11.975106 43 H 3.976735 3.231241 2.076989 4.543242 11.802474 11 12 13 14 15 11 C 0.000000 12 C 2.089420 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329759 3.270141 1.550420 0.000000 15 C 4.198977 3.791080 2.563586 1.563955 0.000000 16 C 4.365881 3.996379 3.598187 2.565708 1.398679 17 C 4.873927 5.004304 4.741140 3.836059 2.398250 18 C 5.270553 5.757746 5.121235 4.365677 2.801738 19 C 5.105655 5.599340 4.452223 3.868674 2.433193 20 C 4.557721 4.674480 3.170678 2.590843 1.396219 21 C 5.681458 4.645818 2.492324 1.479007 2.432195 22 C 6.833204 5.512213 3.559342 2.568562 3.622807 23 C 8.807811 7.152228 5.610016 4.727165 5.850010 24 C 9.018709 7.589865 5.664309 4.791260 5.769183 25 C 10.383816 9.014965 6.985001 6.162124 7.046489 26 C 11.484552 9.974987 8.100042 7.293998 8.253775 27 C 12.752894 11.299220 9.337387 8.555253 9.451520 28 C 13.025581 11.746184 9.600964 8.841504 9.606469 29 C 12.072762 10.950151 8.687080 7.940299 8.597576 30 C 10.729031 9.580725 7.345704 6.566507 7.266220 31 C 14.400053 13.154267 10.974036 10.236586 10.960998 32 H 1.081826 3.133772 4.456695 5.287700 4.952575 33 H 3.149712 1.080257 2.848657 3.379758 4.186220 34 H 4.510075 3.769749 3.836602 2.794787 2.180950 35 H 6.059688 6.716071 6.196441 5.451088 3.887468 36 H 5.965117 5.257660 2.898644 2.195629 2.671431 37 H 9.628805 7.864690 6.519670 5.672653 6.812864 38 H 11.451376 9.804695 8.140858 7.338941 8.390612 39 H 13.615385 12.078695 10.215212 9.441001 10.381821 40 H 12.469156 11.495866 9.143140 8.436140 8.970880 41 H 10.032783 9.047190 6.716849 5.958884 6.533200 42 H 3.746874 3.333254 1.087786 2.178522 2.831398 43 H 4.105022 2.764631 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434245 1.396326 0.000000 19 C 2.805435 2.397455 1.385435 0.000000 20 C 2.395586 2.722859 2.370996 1.369736 0.000000 21 C 3.550266 4.681530 4.983478 4.277885 3.001274 22 C 4.499431 5.668286 6.090055 5.495139 4.297146 23 C 6.443201 7.635191 8.235444 7.801278 6.666259 24 C 6.553255 7.636433 8.005612 7.403470 6.311222 25 C 7.860230 8.854386 9.104701 8.441465 7.427980 26 C 8.978366 10.009285 10.353858 9.760615 8.737785 27 C 10.205584 11.173632 11.427938 10.790360 9.824660 28 C 10.446738 11.313365 11.397406 10.665458 9.782512 29 C 9.509874 10.311973 10.280959 9.477343 8.637386 30 C 8.183771 9.042954 9.079352 8.294372 7.385502 31 C 11.806996 12.625758 12.649035 11.897234 11.067125 32 H 5.022106 5.272438 5.523147 5.428476 5.117012 33 H 4.326264 5.477297 6.377141 6.269004 5.258848 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378575 36 H 3.946861 4.857368 4.848418 3.904708 2.692645 37 H 7.301913 8.500502 9.179664 8.816043 7.695279 38 H 9.019794 10.119306 10.601740 10.097679 9.031270 39 H 11.084670 12.077135 12.392294 11.797647 10.820268 40 H 9.928199 10.632581 10.461549 9.593091 8.845357 41 H 7.522204 8.312568 8.234712 7.375695 6.507093 42 H 4.065630 5.020494 5.102969 4.185156 2.930855 43 H 4.462661 5.698560 6.162836 5.501468 4.184448 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224289 1.406385 0.000000 25 C 4.807203 3.606971 2.556730 1.471257 0.000000 26 C 6.024276 4.730809 3.021039 2.508248 1.401755 27 C 7.223743 5.989039 4.406313 3.777501 2.421750 28 C 7.419225 6.334515 5.220155 4.265532 2.794497 29 C 6.476135 5.552629 4.974145 3.757539 2.422306 30 C 5.109560 4.168305 3.799004 2.478787 1.402550 31 C 8.799522 7.748789 6.624672 5.695403 4.224393 32 H 6.611465 7.815759 9.848590 10.014792 11.360893 33 H 4.654291 5.271898 6.597165 7.208422 8.652655 34 H 3.878829 4.603227 6.249959 6.590176 7.960387 35 H 6.020007 7.085663 9.179957 8.917700 9.956070 36 H 1.085202 2.089208 4.458166 3.868002 4.927858 37 H 4.835908 3.486981 1.081747 2.240959 2.944408 38 H 6.207274 4.846013 2.715229 2.748220 2.168125 39 H 8.158141 6.877150 5.059266 4.653578 3.405192 40 H 6.958062 6.195000 5.919814 4.625517 3.406403 41 H 4.481426 3.781452 4.074436 2.669592 2.150301 42 H 2.694810 3.884983 6.083953 5.895801 7.091504 43 H 2.764604 3.471916 5.188664 5.366893 6.681515 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450818 1.429896 2.452421 3.717016 32 H 12.493187 13.745518 13.970164 12.973722 11.643851 33 H 9.498290 10.850240 11.413173 10.727737 9.359793 34 H 8.962904 10.245018 10.626662 9.803685 8.458275 35 H 11.201315 12.229982 12.146669 11.013583 9.866311 36 H 6.255062 7.328264 7.317884 6.226188 4.926151 37 H 2.887108 4.220859 5.270221 5.310313 4.321306 38 H 1.084426 2.129152 3.385705 3.877517 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398014 3.875994 3.396079 2.145536 1.084093 42 H 8.292996 9.444456 9.556881 8.540214 7.252743 43 H 7.687504 8.938740 9.299972 8.493754 7.168789 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831562 4.165780 0.000000 34 H 12.013471 5.238495 3.875934 0.000000 35 H 13.355201 6.164719 7.358863 4.263576 0.000000 36 H 8.635709 6.801077 5.435295 4.512456 5.832542 37 H 6.602000 10.685016 7.203397 6.999353 10.109022 38 H 4.578055 12.489466 9.224435 8.874935 11.477354 39 H 2.673838 14.627072 11.563599 11.055547 13.195604 40 H 2.675625 13.320298 11.360302 10.322435 11.136289 41 H 4.595024 10.901870 8.938408 7.911413 9.008018 42 H 10.880660 4.589692 3.830944 4.538117 6.141066 43 H 10.674806 5.132827 2.758059 4.520772 7.245674 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610415 2.214432 0.000000 39 H 8.328953 4.661639 2.450513 0.000000 40 H 6.550384 6.335725 4.961986 4.307489 0.000000 41 H 4.118344 4.806578 4.304357 4.960330 2.477901 42 H 2.674484 7.057103 8.464403 10.375889 8.880184 43 H 3.312612 6.016219 7.647842 9.758685 9.028091 41 42 43 41 H 0.000000 42 H 6.517141 0.000000 43 H 6.661537 1.782106 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): 0.3149040 0.0583593 0.0551950 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 2801.6000108504 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000180 0.000099 -0.000053 Rot= 1.000000 -0.000002 0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2920 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1770 1230. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 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 -0.000000422 -0.000000085 0.000000121 2 9 -0.000001411 0.000000783 0.000000644 3 9 0.000000255 -0.000000013 0.000000013 4 8 -0.000001417 -0.000000342 0.000000034 5 1 -0.000000524 0.000000202 -0.000000110 6 7 -0.000001713 -0.000000569 -0.000000766 7 7 -0.000000910 -0.000000839 -0.000000759 8 7 -0.000001006 -0.000000516 -0.000000256 9 7 0.000000480 -0.000000025 -0.000000022 10 7 0.000002545 0.000000305 0.000000866 11 6 -0.000001218 -0.000000266 -0.000001097 12 6 -0.000001453 -0.000000603 -0.000000848 13 6 -0.000000364 -0.000000546 -0.000000666 14 6 -0.000000708 0.000000332 0.000000032 15 6 -0.000000665 0.000000168 -0.000000412 16 6 -0.000000737 0.000000614 0.000000348 17 6 -0.000001161 0.000000420 0.000000194 18 6 -0.000000666 0.000000868 0.000000554 19 6 0.000000035 0.000000351 0.000000625 20 6 -0.000000444 -0.000000003 -0.000000054 21 6 0.000000005 -0.000000360 0.000000167 22 6 0.000000172 0.000000069 -0.000000350 23 6 0.000000134 0.000000144 -0.000000107 24 6 0.000000522 -0.000000063 0.000000117 25 6 0.000000885 0.000000016 0.000000390 26 6 0.000000994 -0.000000063 0.000000042 27 6 0.000001359 0.000000060 0.000000594 28 6 0.000001764 0.000000184 0.000000584 29 6 0.000001761 0.000000322 0.000000375 30 6 0.000001416 0.000000117 0.000000353 31 6 0.000002378 -0.000000029 0.000000055 32 1 -0.000001504 -0.000000558 -0.000000765 33 1 -0.000001473 -0.000000410 -0.000000671 34 1 -0.000001217 0.000000458 0.000000331 35 1 -0.000000648 0.000000755 0.000000645 36 1 0.000000238 -0.000000137 -0.000000140 37 1 -0.000000037 -0.000000008 -0.000000033 38 1 0.000000641 0.000000120 0.000000211 39 1 0.000001437 0.000000141 0.000000251 40 1 0.000002130 0.000000082 0.000000452 41 1 0.000001319 0.000000075 0.000000322 42 1 -0.000000210 -0.000000638 -0.000000579 43 1 -0.000000563 -0.000000512 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002545 RMS 0.000000753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000095 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= 4.55D-12 DEPred=-3.14D-11 R=-1.45D-01 Trust test=-1.45D-01 RLast= 4.15D-04 DXMaxT set to 6.82D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00318 0.00497 0.00637 0.01160 Eigenvalues --- 0.01170 0.01485 0.01516 0.01703 0.01787 Eigenvalues --- 0.01807 0.01817 0.01859 0.02020 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02158 0.02168 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02229 Eigenvalues --- 0.02293 0.02347 0.02398 0.02471 0.02493 Eigenvalues --- 0.02521 0.03772 0.04395 0.04829 0.05027 Eigenvalues --- 0.05538 0.06205 0.06647 0.07104 0.07355 Eigenvalues --- 0.07675 0.08459 0.09385 0.11397 0.12802 Eigenvalues --- 0.14983 0.15682 0.15817 0.15931 0.15989 Eigenvalues --- 0.16004 0.16006 0.16008 0.16017 0.16100 Eigenvalues --- 0.16192 0.16545 0.19128 0.20888 0.22053 Eigenvalues --- 0.22427 0.23011 0.23199 0.23670 0.23845 Eigenvalues --- 0.23898 0.23971 0.24207 0.24767 0.25008 Eigenvalues --- 0.25129 0.25188 0.25437 0.25823 0.26298 Eigenvalues --- 0.27398 0.28151 0.31856 0.33054 0.34373 Eigenvalues --- 0.34401 0.34808 0.34973 0.35225 0.35319 Eigenvalues --- 0.35359 0.35412 0.35449 0.35535 0.35787 Eigenvalues --- 0.35825 0.35926 0.36239 0.36871 0.39591 Eigenvalues --- 0.39689 0.40626 0.41190 0.41735 0.42375 Eigenvalues --- 0.43198 0.44257 0.44903 0.45616 0.45719 Eigenvalues --- 0.46498 0.46614 0.46711 0.47071 0.48530 Eigenvalues --- 0.49022 0.50369 0.51451 0.51831 0.52152 Eigenvalues --- 0.53591 0.54011 0.54400 0.55838 0.57294 Eigenvalues --- 0.59827 0.66354 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.28915328D-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: 0.46314 0.53686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 -0.00000 0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 -0.00000 0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 -0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90735 0.00000 -0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95790 0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 -0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 -0.00000 -0.00000 0.00000 -0.00000 1.87870 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 0.00000 -0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 -0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93385 -0.00000 0.00000 -0.00000 -0.00000 1.93385 A25 1.93192 -0.00000 0.00000 -0.00000 0.00000 1.93192 A26 1.85162 0.00000 -0.00000 0.00000 0.00000 1.85163 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13006 -0.00000 0.00000 -0.00000 -0.00000 2.13006 A29 2.05934 0.00000 -0.00000 0.00000 0.00000 2.05934 A30 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 A31 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 0.00000 -0.00000 0.00000 0.00000 2.07096 A33 2.06368 0.00000 -0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A35 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A36 2.07779 -0.00000 -0.00000 0.00000 -0.00000 2.07779 A37 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 A38 2.14238 0.00000 -0.00000 0.00000 0.00000 2.14238 A39 2.07272 -0.00000 0.00000 -0.00000 0.00000 2.07272 A40 2.04649 0.00000 0.00000 -0.00000 0.00000 2.04649 A41 2.08570 -0.00000 0.00000 -0.00000 0.00000 2.08570 A42 2.15039 -0.00000 -0.00000 0.00000 -0.00000 2.15039 A43 2.22999 -0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 A45 2.01174 0.00000 -0.00000 0.00000 0.00000 2.01174 A46 1.96694 -0.00000 -0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 A48 2.12426 0.00000 -0.00000 0.00000 -0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09834 -0.00000 -0.00000 -0.00000 -0.00000 2.09834 A51 2.23424 0.00000 0.00000 -0.00000 0.00000 2.23424 A52 1.99529 -0.00000 -0.00000 0.00000 -0.00000 1.99529 A53 2.10007 0.00000 -0.00000 0.00000 -0.00000 2.10006 A54 2.18779 -0.00000 0.00000 -0.00000 0.00000 2.18779 A55 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A56 2.08022 -0.00000 -0.00000 -0.00000 -0.00000 2.08022 A57 2.08050 -0.00000 -0.00000 0.00000 -0.00000 2.08050 A58 2.10493 -0.00000 0.00000 -0.00000 0.00000 2.10493 A59 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 0.00000 -0.00000 0.00000 2.08933 A62 2.09888 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09713 0.00000 -0.00000 0.00000 -0.00000 2.09713 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A68 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A69 2.10038 -0.00000 -0.00000 0.00000 -0.00000 2.10038 A70 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 -0.00000 -0.00000 0.00000 -0.00000 2.09747 A73 3.14189 0.00000 -0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00677 0.00000 0.00000 -0.00000 0.00000 -0.00677 D2 3.08066 0.00000 0.00000 -0.00000 0.00000 3.08067 D3 0.00176 -0.00000 0.00000 -0.00000 0.00000 0.00177 D4 3.13666 -0.00000 0.00001 0.00000 0.00001 3.13667 D5 -2.88440 0.00000 -0.00000 0.00001 0.00000 -2.88439 D6 -0.78192 -0.00000 -0.00000 0.00001 0.00000 -0.78192 D7 1.29804 0.00000 -0.00000 0.00001 0.00001 1.29804 D8 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 -0.00000 0.00000 0.00000 3.13610 D10 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D11 3.13903 0.00000 -0.00000 0.00000 0.00000 3.13903 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11434 -0.00000 0.00000 -0.00000 -0.00000 -3.11434 D14 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D15 -3.13311 -0.00000 -0.00000 0.00000 0.00000 -3.13311 D16 0.00545 0.00000 -0.00000 0.00001 0.00000 0.00546 D17 -3.13791 -0.00000 -0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 -0.00000 0.00000 0.00000 3.11277 D19 -0.03059 -0.00000 -0.00000 -0.00000 -0.00000 -0.03059 D20 1.78160 0.00000 -0.00000 0.00000 0.00000 1.78160 D21 -0.33480 0.00000 -0.00000 0.00000 0.00000 -0.33480 D22 -2.41192 0.00000 -0.00000 0.00000 0.00000 -2.41192 D23 -1.32233 0.00000 0.00000 0.00000 0.00000 -1.32233 D24 2.84446 0.00000 0.00000 0.00000 0.00000 2.84446 D25 0.76734 0.00000 0.00000 0.00000 0.00000 0.76734 D26 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01007 D27 -3.07971 -0.00000 -0.00001 0.00000 -0.00001 -3.07971 D28 -0.00885 -0.00000 0.00000 -0.00000 0.00000 -0.00885 D29 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D30 1.14113 0.00000 -0.00000 0.00000 0.00000 1.14113 D31 -0.97571 0.00000 -0.00000 0.00000 0.00000 -0.97571 D32 -3.02495 -0.00000 -0.00000 0.00000 0.00000 -3.02495 D33 -3.05046 0.00000 -0.00000 0.00000 0.00000 -3.05045 D34 1.11589 0.00000 -0.00000 0.00000 0.00000 1.11590 D35 -0.93335 -0.00000 -0.00000 0.00000 0.00000 -0.93334 D36 -0.96186 -0.00000 -0.00000 0.00000 0.00000 -0.96186 D37 -3.07870 0.00000 -0.00000 0.00000 0.00000 -3.07869 D38 1.15525 -0.00000 -0.00000 0.00000 0.00000 1.15525 D39 -0.04213 0.00000 -0.00000 0.00000 0.00000 -0.04213 D40 -3.12979 0.00000 -0.00000 0.00000 0.00000 -3.12979 D41 2.00241 0.00000 -0.00000 0.00000 0.00000 2.00241 D42 -1.08526 0.00000 -0.00000 0.00000 0.00000 -1.08526 D43 -2.18297 0.00000 -0.00000 0.00000 0.00000 -2.18297 D44 1.01255 0.00000 -0.00000 0.00000 0.00000 1.01255 D45 0.11162 0.00000 -0.00000 -0.00000 -0.00000 0.11162 D46 -3.02599 -0.00000 0.00000 -0.00000 0.00000 -3.02599 D47 -1.93236 -0.00000 -0.00000 -0.00000 -0.00000 -1.93236 D48 1.21322 -0.00000 0.00000 -0.00000 0.00000 1.21322 D49 2.25177 0.00000 -0.00000 0.00000 -0.00000 2.25176 D50 -0.88584 0.00000 0.00000 -0.00000 0.00000 -0.88584 D51 -3.11141 0.00000 -0.00000 0.00000 -0.00000 -3.11141 D52 -0.02720 0.00000 -0.00000 0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 -0.00000 0.00000 0.00000 -0.02158 D54 3.06262 0.00000 0.00000 0.00000 0.00000 3.06263 D55 0.05296 -0.00000 0.00001 -0.00001 -0.00000 0.05296 D56 -3.12635 -0.00000 0.00000 -0.00000 -0.00000 -3.12635 D57 -3.03569 -0.00000 0.00000 -0.00000 -0.00000 -3.03569 D58 0.06818 -0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 0.00000 0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08323 -0.00000 0.00000 -0.00000 -0.00000 0.08323 D65 0.08243 -0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00787 -0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 -0.00000 0.00000 -0.03630 D68 3.05152 0.00000 -0.00000 0.00000 0.00000 3.05152 D69 3.06432 0.00000 -0.00000 0.00000 0.00000 3.06432 D70 -0.03874 0.00000 -0.00000 0.00000 0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 -0.00000 0.00000 0.07762 D72 -3.12272 -0.00000 0.00001 -0.00000 0.00001 -3.12271 D73 -3.06791 -0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 0.00001 -0.00000 0.00000 0.01495 D75 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13066 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-0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13904 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.140713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190558 5.354167 7.722180 2 9 0 -0.344531 7.429241 1.436074 3 9 0 2.935147 10.161296 4.811866 4 8 0 2.705756 5.928618 5.037233 5 1 0 1.759421 5.737546 4.980963 6 7 0 5.192629 6.072517 1.650574 7 7 0 4.919227 8.139509 2.530342 8 7 0 4.746433 7.191427 3.479227 9 7 0 1.871138 7.726693 8.747186 10 7 0 -0.084938 9.145672 15.957157 11 6 0 5.184562 7.417910 1.456259 12 6 0 4.908884 5.969385 2.936615 13 6 0 4.399115 7.547553 4.832574 14 6 0 2.894339 7.321017 5.129447 15 6 0 2.003149 8.103150 4.109642 16 6 0 1.188485 7.401970 3.214673 17 6 0 0.434629 8.117169 2.295490 18 6 0 0.418940 9.513309 2.278940 19 6 0 1.253187 10.205704 3.141525 20 6 0 2.035449 9.495670 4.013359 21 6 0 2.541215 7.843406 6.467310 22 6 0 2.191481 7.121870 7.591934 23 6 0 1.765992 5.502241 9.344300 24 6 0 1.638467 6.848957 9.729025 25 6 0 1.271438 7.318931 11.074021 26 6 0 1.087555 6.426579 12.139297 27 6 0 0.738678 6.892000 13.397547 28 6 0 0.569117 8.267478 13.607048 29 6 0 0.752784 9.169273 12.548742 30 6 0 1.101057 8.693370 11.295459 31 6 0 0.208534 8.751647 14.903259 32 1 0 5.386019 7.880496 0.499297 33 1 0 4.813247 5.058805 3.509898 34 1 0 1.163152 6.319376 3.177388 35 1 0 -0.289610 10.011621 1.616972 36 1 0 2.550905 8.921257 6.593029 37 1 0 1.619744 4.619169 9.951729 38 1 0 1.218913 5.359190 11.999995 39 1 0 0.598484 6.196757 14.217775 40 1 0 0.621460 10.233085 12.713783 41 1 0 1.244306 9.382830 10.471214 42 1 0 4.654207 8.595576 4.973487 43 1 0 4.976277 6.932562 5.527164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088564 0.000000 3 F 5.668583 5.442094 0.000000 4 O 2.793629 4.952218 4.244877 0.000000 5 H 2.801273 4.455859 4.580447 0.967071 0.000000 6 N 6.811230 5.704984 5.639868 4.204129 4.794853 7 N 6.492992 5.423011 3.637244 4.008989 4.664691 8 N 5.283055 5.490805 3.725159 2.861194 3.645713 9 N 2.604140 7.645262 4.748279 4.206354 4.260707 10 N 9.347098 14.624479 11.591804 11.721014 11.640181 11 C 7.244644 5.529141 4.883250 4.602809 5.194108 12 C 5.537998 5.655190 4.998432 3.044344 3.761945 13 C 4.247174 5.835442 2.995877 2.351659 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953834 15 C 4.543397 3.621287 2.365947 2.466307 2.532723 16 C 5.051264 2.348253 3.635346 2.791882 2.493202 17 C 6.337699 1.348677 4.094288 4.179107 3.824846 18 C 7.075730 2.374163 3.628623 5.068305 4.832618 19 C 6.737839 3.629051 2.370865 4.898687 4.858419 20 C 5.561606 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814843 2.875464 2.395539 2.693524 22 C 1.772495 6.664867 4.185681 2.866152 2.986670 23 C 1.683287 8.408785 6.604292 4.428970 4.369681 24 C 2.562544 8.546465 6.068890 4.898882 4.877905 25 C 3.992483 9.773104 7.075419 6.358699 6.313815 26 C 4.677350 10.845053 8.429291 7.301086 7.222736 27 C 6.056623 12.022430 9.445988 8.642474 8.556493 28 C 6.763736 12.233969 9.302681 9.136587 9.067895 29 C 6.318064 11.301469 8.099757 8.410631 8.370265 30 C 5.010551 10.044662 6.896062 7.027397 7.003085 31 C 8.187746 13.543253 10.547878 10.561443 10.485323 32 H 8.292367 5.824121 5.459586 5.620187 6.150593 33 H 4.970820 6.043375 5.590867 2.744238 3.456961 34 H 4.758396 2.556772 4.535619 2.447722 1.986692 35 H 8.069490 2.589291 4.541895 6.110754 5.812286 36 H 3.758851 6.099496 2.204060 3.376444 3.655300 37 H 2.415976 9.179938 7.672265 5.200611 5.096940 38 H 4.386778 10.877770 8.813335 7.142479 7.049972 39 H 6.740728 12.875565 10.471327 9.423102 9.320802 40 H 7.154161 11.661107 8.233990 9.044454 9.016725 41 H 4.968169 9.379481 5.957614 6.602694 6.610317 42 H 4.912393 6.233860 2.330830 3.303512 4.067945 43 H 3.881965 6.730134 3.886205 2.530455 3.474847 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936167 6.025382 0.000000 10 N 15.555556 14.364310 13.522573 7.604171 0.000000 11 C 1.359377 1.320894 2.082222 8.014471 15.525104 12 C 1.321002 2.207850 1.346924 6.788135 14.302503 13 C 3.595903 2.433352 1.441876 4.663362 12.100292 14 C 4.352407 3.394915 2.484004 3.781475 11.377380 15 C 4.510351 3.316477 2.958762 4.654671 12.075205 16 C 4.499669 3.864028 3.573978 5.583921 12.924125 17 C 5.218724 4.490799 4.566168 6.621210 13.710176 18 C 5.917939 4.712018 5.055593 6.865791 13.692431 19 C 5.901302 4.252358 4.626303 6.160422 12.928832 20 C 5.221926 3.514923 3.597815 5.056224 12.135603 21 C 5.776416 4.608940 3.770505 2.379173 9.932260 22 C 6.738530 5.839169 4.842208 1.342773 8.902518 23 C 8.441591 7.957895 6.792309 2.305598 7.773700 24 C 8.859814 8.015607 6.988328 1.337372 6.858181 25 C 10.282540 9.325994 8.353009 2.437226 5.387184 26 C 11.268997 10.485602 9.432349 3.716276 4.831590 27 C 12.589702 11.710227 10.701628 4.858501 3.508416 28 C 13.005844 11.900976 11.008207 5.060233 2.592687 29 C 12.168491 10.898990 10.105306 4.217058 3.509934 30 C 10.799705 9.576662 8.754319 2.832170 4.831417 31 C 14.410155 13.253468 12.390937 6.458484 1.162791 32 H 2.152122 2.100031 3.124719 8.966924 16.446200 33 H 2.151424 3.234424 2.133888 6.572885 13.986742 34 H 4.316107 4.223701 3.700201 5.788302 13.147935 35 H 6.750749 5.609904 6.064917 7.792925 14.367765 36 H 6.286644 4.767128 4.184307 2.555281 9.730618 37 H 9.153519 8.851913 7.634526 3.342279 7.711053 38 H 11.108994 10.540247 9.402339 4.075687 5.629974 39 H 13.381186 12.611074 11.554708 5.821314 3.491219 40 H 12.672825 11.249726 10.561445 4.855676 3.492985 41 H 10.215239 8.837891 8.121270 2.471433 5.649665 42 H 4.206836 2.499438 2.052548 4.768778 11.975104 43 H 3.976736 3.231241 2.076990 4.543245 11.802480 11 12 13 14 15 11 C 0.000000 12 C 2.089420 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329760 3.270140 1.550420 0.000000 15 C 4.198974 3.791074 2.563585 1.563955 0.000000 16 C 4.365880 3.996372 3.598187 2.565707 1.398679 17 C 4.873924 5.004296 4.741140 3.836059 2.398250 18 C 5.270546 5.757737 5.121234 4.365677 2.801738 19 C 5.105646 5.599331 4.452221 3.868673 2.433193 20 C 4.557714 4.674473 3.170677 2.590842 1.396219 21 C 5.681457 4.645817 2.492324 1.479007 2.432196 22 C 6.833204 5.512214 3.559342 2.568562 3.622808 23 C 8.807814 7.152232 5.610018 4.727166 5.850009 24 C 9.018712 7.589869 5.664313 4.791260 5.769182 25 C 10.383819 9.014969 6.985005 6.162124 7.046487 26 C 11.484577 9.975016 8.100074 7.294003 8.253760 27 C 12.752915 11.299245 9.337415 8.555256 9.451506 28 C 13.025581 11.746189 9.600967 8.841502 9.606465 29 C 12.072742 10.950134 8.687056 7.940292 8.597583 30 C 10.729011 9.580706 7.345677 6.566500 7.266230 31 C 14.400052 13.154271 10.974037 10.236584 10.960992 32 H 1.081826 3.133772 4.456695 5.287701 4.952573 33 H 3.149712 1.080257 2.848657 3.379756 4.186213 34 H 4.510078 3.769745 3.836602 2.794786 2.180950 35 H 6.059680 6.716060 6.196440 5.451088 3.887468 36 H 5.965116 5.257660 2.898645 2.195629 2.671432 37 H 9.628806 7.864691 6.519669 5.672652 6.812864 38 H 11.451422 9.804748 8.140917 7.338954 8.390590 39 H 13.615419 12.078735 10.215255 9.441007 10.381800 40 H 12.469120 11.495833 9.143096 8.436129 8.970894 41 H 10.032743 9.047150 6.716793 5.958872 6.533224 42 H 3.746874 3.333255 1.087786 2.178522 2.831399 43 H 4.105023 2.764633 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434245 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550266 4.681531 4.983479 4.277886 3.001275 22 C 4.499430 5.668286 6.090056 5.495140 4.297147 23 C 6.443198 7.635188 8.235442 7.801278 6.666259 24 C 6.553251 7.636428 8.005610 7.403469 6.311223 25 C 7.860225 8.854380 9.104696 8.441463 7.427978 26 C 8.978334 10.009243 10.353819 9.760590 8.737774 27 C 10.205554 11.173592 11.427901 10.790336 9.824648 28 C 10.446731 11.313356 11.397397 10.665451 9.782507 29 C 9.509892 10.311999 10.280984 9.477358 8.637391 30 C 8.183793 9.042986 9.079383 8.294393 7.385510 31 C 11.806988 12.625748 12.649024 11.897225 11.067118 32 H 5.022106 5.272437 5.523141 5.428468 5.117005 33 H 4.326255 5.477287 6.377131 6.268994 5.258841 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857368 4.848419 3.904710 2.692647 37 H 7.301910 8.500500 9.179664 8.816044 7.695279 38 H 9.019742 10.119237 10.601677 10.097641 9.031254 39 H 11.084624 12.077074 12.392237 11.797610 10.820250 40 H 9.928234 10.632631 10.461598 9.593120 8.845368 41 H 7.522254 8.312637 8.234780 7.375740 6.507114 42 H 4.065631 5.020496 5.102970 4.185157 2.930855 43 H 4.462660 5.698560 6.162835 5.501466 4.184448 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021041 2.508250 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476127 5.552626 4.974149 3.757539 2.422307 30 C 5.109552 4.168302 3.799009 2.478787 1.402551 31 C 8.799519 7.748788 6.624676 5.695404 4.224393 32 H 6.611465 7.815759 9.848592 10.014795 11.360895 33 H 4.654290 5.271898 6.597169 7.208427 8.652661 34 H 3.878828 4.603224 6.249954 6.590170 7.960380 35 H 6.020008 7.085664 9.179956 8.917698 9.956065 36 H 1.085202 2.089208 4.458166 3.868002 4.927857 37 H 4.835907 3.486980 1.081747 2.240960 2.944414 38 H 6.207287 4.846022 2.715230 2.748223 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958050 6.194995 5.919819 4.625517 3.406404 41 H 4.481411 3.781446 4.074440 2.669592 2.150301 42 H 2.694810 3.884983 6.083955 5.895805 7.091507 43 H 2.764605 3.471916 5.188668 5.366899 6.681523 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493209 13.745537 13.970163 12.973702 11.643831 33 H 9.498322 10.850269 11.413179 10.727721 9.359775 34 H 8.962869 10.244986 10.626654 9.803703 8.458297 35 H 11.201269 12.229937 12.146660 11.013615 9.866350 36 H 6.255069 7.328268 7.317880 6.226175 4.926138 37 H 2.887111 4.220865 5.270231 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293032 9.444487 9.556881 8.540182 7.252708 43 H 7.687554 8.938782 9.299978 8.493723 7.168752 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831568 4.165780 0.000000 34 H 12.013463 5.238499 3.875925 0.000000 35 H 13.355190 6.164711 7.358852 4.263576 0.000000 36 H 8.635704 6.801076 5.435294 4.512455 5.832543 37 H 6.602010 10.685016 7.203398 6.999349 10.109023 38 H 4.578053 12.489508 9.224490 8.874878 11.477278 39 H 2.673838 14.627102 11.563641 11.055498 13.195534 40 H 2.675625 13.320262 11.360271 10.322470 11.136351 41 H 4.595024 10.901831 8.938369 7.911462 9.008100 42 H 10.880659 4.589691 3.830944 4.538119 6.141067 43 H 10.674812 5.132827 2.758061 4.520771 7.245673 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214427 0.000000 39 H 8.328961 4.661642 2.450510 0.000000 40 H 6.550365 6.335738 4.961985 4.307489 0.000000 41 H 4.118320 4.806588 4.304357 4.960330 2.477900 42 H 2.674485 7.057101 8.464470 10.375938 8.880128 43 H 3.312614 6.016218 7.647929 9.758750 9.028033 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661460 1.782106 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): 0.3149039 0.0583593 0.0551951 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 2801.6001922099 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000097 -0.000055 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1725 197. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1955 1839. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 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 -0.000000394 -0.000000069 0.000000081 2 9 -0.000001361 0.000000855 0.000000638 3 9 0.000000304 0.000000007 0.000000064 4 8 -0.000001083 -0.000000096 -0.000000160 5 1 -0.000000795 0.000000192 -0.000000061 6 7 -0.000001863 -0.000000502 -0.000000804 7 7 -0.000000682 -0.000000745 -0.000000721 8 7 -0.000001208 -0.000000565 -0.000000470 9 7 0.000000531 -0.000000031 0.000000044 10 7 0.000002569 0.000000247 0.000000702 11 6 -0.000001308 -0.000000336 -0.000001000 12 6 -0.000001134 -0.000000598 -0.000000697 13 6 -0.000000573 -0.000000538 -0.000000651 14 6 -0.000000544 0.000000007 0.000000069 15 6 -0.000000581 0.000000168 -0.000000190 16 6 -0.000000832 0.000000512 0.000000284 17 6 -0.000001121 0.000000599 0.000000303 18 6 -0.000000601 0.000000646 0.000000551 19 6 -0.000000178 0.000000415 0.000000381 20 6 -0.000000430 -0.000000054 0.000000025 21 6 -0.000000023 -0.000000243 -0.000000119 22 6 0.000000048 0.000000046 -0.000000105 23 6 0.000000073 0.000000096 -0.000000040 24 6 0.000000477 -0.000000064 0.000000161 25 6 0.000000913 0.000000053 0.000000296 26 6 0.000001020 0.000000021 0.000000054 27 6 0.000001375 0.000000125 0.000000468 28 6 0.000001785 0.000000115 0.000000465 29 6 0.000001770 0.000000238 0.000000389 30 6 0.000001385 0.000000026 0.000000273 31 6 0.000002309 0.000000117 0.000000412 32 1 -0.000001500 -0.000000563 -0.000000791 33 1 -0.000001493 -0.000000484 -0.000000680 34 1 -0.000001247 0.000000421 0.000000282 35 1 -0.000000667 0.000000785 0.000000676 36 1 0.000000264 -0.000000063 -0.000000091 37 1 -0.000000020 0.000000013 -0.000000018 38 1 0.000000662 0.000000073 0.000000168 39 1 0.000001430 0.000000123 0.000000306 40 1 0.000002100 0.000000135 0.000000479 41 1 0.000001323 0.000000088 0.000000296 42 1 -0.000000204 -0.000000575 -0.000000592 43 1 -0.000000498 -0.000000594 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000057 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 24 27 DE= -4.41D-11 DEPred=-2.14D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 2.24D-04 DXMaxT set to 6.82D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00326 0.00495 0.00624 0.01103 Eigenvalues --- 0.01152 0.01442 0.01514 0.01702 0.01788 Eigenvalues --- 0.01789 0.01819 0.01867 0.02032 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02161 0.02169 Eigenvalues --- 0.02171 0.02172 0.02200 0.02207 0.02228 Eigenvalues --- 0.02292 0.02344 0.02398 0.02468 0.02496 Eigenvalues --- 0.02522 0.03816 0.04658 0.04854 0.05145 Eigenvalues --- 0.05521 0.06225 0.06651 0.07141 0.07339 Eigenvalues --- 0.07669 0.08458 0.09413 0.11390 0.12809 Eigenvalues --- 0.14977 0.15630 0.15847 0.15936 0.15984 Eigenvalues --- 0.16000 0.16006 0.16007 0.16023 0.16110 Eigenvalues --- 0.16178 0.16369 0.18751 0.20931 0.22044 Eigenvalues --- 0.22457 0.23010 0.23385 0.23612 0.23708 Eigenvalues --- 0.23850 0.23985 0.24217 0.24702 0.25002 Eigenvalues --- 0.25128 0.25193 0.25348 0.25810 0.26203 Eigenvalues --- 0.27401 0.28203 0.32084 0.33149 0.34367 Eigenvalues --- 0.34521 0.34771 0.34972 0.35218 0.35320 Eigenvalues --- 0.35361 0.35412 0.35450 0.35534 0.35789 Eigenvalues --- 0.35833 0.35935 0.36309 0.36615 0.39529 Eigenvalues --- 0.40026 0.40758 0.41177 0.41762 0.42374 Eigenvalues --- 0.43157 0.43673 0.44640 0.45562 0.45643 Eigenvalues --- 0.46502 0.46648 0.46742 0.47097 0.48702 Eigenvalues --- 0.49029 0.50836 0.51422 0.51802 0.52169 Eigenvalues --- 0.53789 0.53955 0.54306 0.55677 0.57135 Eigenvalues --- 0.59963 0.66778 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.56045690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96861 0.03139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 0.00000 -0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 -0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 -0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 0.00000 -0.00000 0.00000 0.00000 2.78027 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 -0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 -0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 0.00000 0.00000 -0.00000 0.00000 1.83581 A22 1.95573 -0.00000 -0.00000 0.00000 0.00000 1.95573 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2.10957 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 0.00000 -0.00000 0.00000 0.00000 2.09364 A67 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A68 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A71 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 -0.00000 0.00000 0.00000 -0.00677 D2 3.08067 0.00000 -0.00000 0.00000 0.00000 3.08067 D3 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D4 3.13667 -0.00000 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0.00000 0.00000 -2.41191 D23 -1.32233 0.00000 -0.00000 0.00000 0.00000 -1.32233 D24 2.84446 -0.00000 -0.00000 0.00000 0.00000 2.84446 D25 0.76734 0.00000 -0.00000 0.00000 0.00000 0.76734 D26 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01007 D27 -3.07971 -0.00000 0.00000 -0.00000 0.00000 -3.07971 D28 -0.00885 0.00000 -0.00000 0.00000 -0.00000 -0.00885 D29 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D30 1.14113 -0.00000 -0.00000 -0.00000 -0.00000 1.14113 D31 -0.97571 0.00000 -0.00000 -0.00000 -0.00000 -0.97571 D32 -3.02495 -0.00000 -0.00000 -0.00000 -0.00000 -3.02495 D33 -3.05045 -0.00000 -0.00000 -0.00000 -0.00000 -3.05045 D34 1.11590 0.00000 -0.00000 -0.00000 -0.00000 1.11589 D35 -0.93334 -0.00000 -0.00000 -0.00000 -0.00000 -0.93335 D36 -0.96186 -0.00000 -0.00000 -0.00000 -0.00000 -0.96186 D37 -3.07869 0.00000 -0.00000 -0.00000 -0.00000 -3.07870 D38 1.15525 -0.00000 -0.00000 -0.00000 -0.00000 1.15525 D39 -0.04213 0.00000 -0.00000 -0.00000 -0.00000 -0.04213 D40 -3.12979 0.00000 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0.00000 0.00000 3.13523 D77 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08464 0.00000 0.00000 0.00000 0.00000 -3.08463 D80 0.05727 -0.00000 0.00000 -0.00000 0.00000 0.05727 D81 0.06747 0.00000 0.00000 -0.00000 0.00000 0.06747 D82 -3.07381 -0.00000 0.00000 -0.00000 0.00000 -3.07381 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D90 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.644063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190555 5.354168 7.722180 2 9 0 -0.344525 7.429242 1.436065 3 9 0 2.935142 10.161298 4.811867 4 8 0 2.705751 5.928619 5.037233 5 1 0 1.759416 5.737548 4.980957 6 7 0 5.192629 6.072513 1.650579 7 7 0 4.919231 8.139507 2.530344 8 7 0 4.746432 7.191426 3.479229 9 7 0 1.871136 7.726693 8.747187 10 7 0 -0.084933 9.145669 15.957161 11 6 0 5.184567 7.417907 1.456262 12 6 0 4.908883 5.969383 2.936619 13 6 0 4.399111 7.547555 4.832576 14 6 0 2.894335 7.321019 5.129447 15 6 0 2.003147 8.103152 4.109639 16 6 0 1.188485 7.401971 3.214668 17 6 0 0.434632 8.117170 2.295482 18 6 0 0.418944 9.513310 2.278932 19 6 0 1.253188 10.205705 3.141519 20 6 0 2.035446 9.495672 4.013357 21 6 0 2.541210 7.843407 6.467309 22 6 0 2.191477 7.121871 7.591934 23 6 0 1.765991 5.502242 9.344300 24 6 0 1.638466 6.848957 9.729026 25 6 0 1.271438 7.318930 11.074023 26 6 0 1.087561 6.426578 12.139299 27 6 0 0.738686 6.891999 13.397550 28 6 0 0.569120 8.267477 13.607050 29 6 0 0.752782 9.169272 12.548743 30 6 0 1.101054 8.693369 11.295461 31 6 0 0.208539 8.751645 14.903262 32 1 0 5.386026 7.880491 0.499300 33 1 0 4.813242 5.058805 3.509903 34 1 0 1.163152 6.319378 3.177384 35 1 0 -0.289603 10.011622 1.616960 36 1 0 2.550898 8.921258 6.593029 37 1 0 1.619743 4.619169 9.951730 38 1 0 1.218923 5.359190 11.999997 39 1 0 0.598496 6.196756 14.217779 40 1 0 0.621454 10.233084 12.713785 41 1 0 1.244298 9.382829 10.471214 42 1 0 4.654203 8.595577 4.973487 43 1 0 4.976272 6.932565 5.527168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088569 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952218 4.244877 0.000000 5 H 2.801279 4.455857 4.580446 0.967071 0.000000 6 N 6.811226 5.704980 5.639871 4.204127 4.794848 7 N 6.492992 5.423012 3.637251 4.008991 4.664691 8 N 5.283053 5.490804 3.725163 2.861194 3.645711 9 N 2.604140 7.645269 4.748279 4.206354 4.260712 10 N 9.347098 14.624492 11.591804 11.721014 11.640187 11 C 7.244643 5.529140 4.883256 4.602809 5.194106 12 C 5.537995 5.655187 4.998435 3.044343 3.761942 13 C 4.247173 5.835441 2.995878 2.351660 3.204080 14 C 3.329576 4.913552 2.858270 1.408135 1.953834 15 C 4.543400 3.621287 2.365947 2.466308 2.532722 16 C 5.051268 2.348253 3.635346 2.791882 2.493200 17 C 6.337704 1.348677 4.094289 4.179107 3.824844 18 C 7.075735 2.374163 3.628623 5.068305 4.832617 19 C 6.737843 3.629051 2.370866 4.898687 4.858418 20 C 5.561608 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814845 2.875464 2.395538 2.693526 22 C 1.772495 6.664871 4.185681 2.866152 2.986674 23 C 1.683287 8.408793 6.604291 4.428970 4.369688 24 C 2.562544 8.546473 6.068890 4.898882 4.877911 25 C 3.992483 9.773113 7.075419 6.358699 6.313821 26 C 4.677350 10.845065 8.429291 7.301086 7.222742 27 C 6.056623 12.022442 9.445988 8.642474 8.556500 28 C 6.763736 12.233981 9.302681 9.136587 9.067901 29 C 6.318064 11.301479 8.099757 8.410631 8.370270 30 C 5.010551 10.044671 6.896062 7.027398 7.003090 31 C 8.187746 13.543265 10.547878 10.561443 10.485329 32 H 8.292367 5.824120 5.459593 5.620188 6.150591 33 H 4.970815 6.043372 5.590868 2.744236 3.456956 34 H 4.758399 2.556772 4.535619 2.447722 1.986690 35 H 8.069496 2.589291 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655301 37 H 2.415976 9.179946 7.672265 5.200611 5.096946 38 H 4.386778 10.877783 8.813334 7.142479 7.049979 39 H 6.740728 12.875579 10.471327 9.423102 9.320809 40 H 7.154161 11.661115 8.233990 9.044455 9.016730 41 H 4.968169 9.379488 5.957614 6.602694 6.610321 42 H 4.912394 6.233857 2.330831 3.303512 4.067945 43 H 3.881963 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025381 0.000000 10 N 15.555553 14.364311 13.522571 7.604171 0.000000 11 C 1.359377 1.320894 2.082223 8.014472 15.525104 12 C 1.321002 2.207850 1.346924 6.788132 14.302500 13 C 3.595904 2.433352 1.441876 4.663360 12.100290 14 C 4.352406 3.394917 2.484004 3.781475 11.377380 15 C 4.510350 3.316480 2.958762 4.654675 12.075210 16 C 4.499666 3.864029 3.573977 5.583926 12.924133 17 C 5.218721 4.490800 4.566167 6.621217 13.710187 18 C 5.917936 4.712019 5.055592 6.865798 13.692443 19 C 5.901302 4.252362 4.626303 6.160428 12.928841 20 C 5.221928 3.514929 3.597817 5.056227 12.135608 21 C 5.776416 4.608943 3.770505 2.379173 9.932261 22 C 6.738528 5.839171 4.842207 1.342773 8.902518 23 C 8.441588 7.957894 6.792306 2.305598 7.773700 24 C 8.859811 8.015607 6.988326 1.337372 6.858181 25 C 10.282538 9.325995 8.353007 2.437226 5.387184 26 C 11.268993 10.485601 9.432345 3.716277 4.831590 27 C 12.589698 11.710226 10.701625 4.858501 3.508416 28 C 13.005841 11.900977 11.008205 5.060234 2.592687 29 C 12.168490 10.898992 10.105306 4.217058 3.509934 30 C 10.799704 9.576665 8.754318 2.832170 4.831417 31 C 14.410153 13.253468 12.390935 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446202 33 H 2.151424 3.234423 2.133888 6.572881 13.986737 34 H 4.316104 4.223702 3.700199 5.788306 13.147941 35 H 6.750745 5.609905 6.064915 7.792934 14.367781 36 H 6.286644 4.767131 4.184308 2.555281 9.730619 37 H 9.153514 8.851913 7.634524 3.342279 7.711052 38 H 11.108989 10.540245 9.402335 4.075687 5.629974 39 H 13.381181 12.611073 11.554704 5.821314 3.491219 40 H 12.672825 11.249729 10.561446 4.855676 3.492985 41 H 10.215239 8.837895 8.121271 2.471433 5.649665 42 H 4.206836 2.499437 2.052548 4.768777 11.975103 43 H 3.976737 3.231240 2.076990 4.543241 11.802474 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518957 0.000000 14 C 4.329761 3.270140 1.550420 0.000000 15 C 4.198976 3.791074 2.563585 1.563955 0.000000 16 C 4.365880 3.996370 3.598186 2.565707 1.398679 17 C 4.873924 5.004294 4.741139 3.836059 2.398250 18 C 5.270546 5.757735 5.121232 4.365677 2.801738 19 C 5.105649 5.599331 4.452220 3.868673 2.433193 20 C 4.557719 4.674474 3.170677 2.590842 1.396218 21 C 5.681459 4.645816 2.492324 1.479007 2.432198 22 C 6.833205 5.512211 3.559341 2.568562 3.622810 23 C 8.807813 7.152228 5.610016 4.727166 5.850013 24 C 9.018711 7.589866 5.664311 4.791261 5.769186 25 C 10.383818 9.014966 6.985003 6.162125 7.046491 26 C 11.484575 9.975011 8.100071 7.294003 8.253765 27 C 12.752913 11.299241 9.337412 8.555257 9.451510 28 C 13.025581 11.746185 9.600965 8.841503 9.606469 29 C 12.072744 10.950132 8.687055 7.940293 8.597587 30 C 10.729012 9.580704 7.345676 6.566501 7.266234 31 C 14.400053 13.154267 10.974035 10.236584 10.960997 32 H 1.081826 3.133772 4.456695 5.287703 4.952575 33 H 3.149712 1.080257 2.848656 3.379754 4.186211 34 H 4.510077 3.769743 3.836601 2.794786 2.180949 35 H 6.059679 6.716058 6.196438 5.451088 3.887468 36 H 5.965119 5.257660 2.898645 2.195629 2.671433 37 H 9.628804 7.864686 6.519668 5.672653 6.812867 38 H 11.451419 9.804742 8.140913 7.338954 8.390595 39 H 13.615416 12.078729 10.215252 9.441008 10.381805 40 H 12.469123 11.495832 9.143096 8.436130 8.970897 41 H 10.032746 9.047149 6.716793 5.958872 6.533227 42 H 3.746874 3.333255 1.087786 2.178522 2.831398 43 H 4.105023 2.764634 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550268 4.681533 4.983482 4.277889 3.001276 22 C 4.499434 5.668291 6.090061 5.495144 4.297149 23 C 6.443204 7.635195 8.235449 7.801283 6.666262 24 C 6.553257 7.636436 8.005618 7.403475 6.311226 25 C 7.860231 8.854389 9.104706 8.441470 7.427982 26 C 8.978342 10.009253 10.353830 9.760598 8.737778 27 C 10.205562 11.173603 11.427913 10.790345 9.824652 28 C 10.446738 11.313366 11.397409 10.665459 9.782512 29 C 9.509898 10.312008 10.280994 9.477366 8.637395 30 C 8.183799 9.042994 9.079392 8.294399 7.385514 31 C 11.806996 12.625759 12.649036 11.897234 11.067123 32 H 5.022107 5.272437 5.523142 5.428471 5.117010 33 H 4.326252 5.477284 6.377128 6.268993 5.258841 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946863 4.857370 4.848421 3.904712 2.692647 37 H 7.301916 8.500507 9.179671 8.816049 7.695282 38 H 9.019750 10.119248 10.601688 10.097649 9.031258 39 H 11.084633 12.077086 12.392249 11.797619 10.820254 40 H 9.928240 10.632639 10.461608 9.593128 8.845371 41 H 7.522259 8.312643 8.234787 7.375746 6.507117 42 H 4.065629 5.020494 5.102967 4.185154 2.930854 43 H 4.462659 5.698559 6.162834 5.501465 4.184447 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508250 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611467 7.815760 9.848592 10.014795 11.360896 33 H 4.654287 5.271894 6.597163 7.208421 8.652655 34 H 3.878829 4.603227 6.249959 6.590174 7.960386 35 H 6.020011 7.085670 9.179964 8.917707 9.956077 36 H 1.085202 2.089208 4.458166 3.868002 4.927857 37 H 4.835907 3.486981 1.081747 2.240960 2.944413 38 H 6.207287 4.846022 2.715230 2.748223 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074440 2.669592 2.150301 42 H 2.694811 3.884983 6.083954 5.895804 7.091506 43 H 2.764603 3.471913 5.188664 5.366894 6.681517 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493208 13.745536 13.970164 12.973704 11.643833 33 H 9.498315 10.850262 11.413173 10.727717 9.359771 34 H 8.962875 10.244993 10.626660 9.803708 8.458302 35 H 11.201282 12.229952 12.146675 11.013628 9.866361 36 H 6.255070 7.328269 7.317880 6.226176 4.926139 37 H 2.887111 4.220865 5.270230 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293030 9.444485 9.556881 8.540183 7.252709 43 H 7.687547 8.938776 9.299972 8.493719 7.168748 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831562 4.165781 0.000000 34 H 12.013469 5.238499 3.875922 0.000000 35 H 13.355205 6.164710 7.358849 4.263576 0.000000 36 H 8.635705 6.801079 5.435293 4.512455 5.832546 37 H 6.602009 10.685015 7.203391 6.999353 10.109032 38 H 4.578053 12.489506 9.224482 8.874885 11.477292 39 H 2.673838 14.627101 11.563634 11.055505 13.195550 40 H 2.675626 13.320266 11.360267 10.322474 11.136363 41 H 4.595024 10.901835 8.938366 7.911465 9.008110 42 H 10.880658 4.589691 3.830944 4.538117 6.141064 43 H 10.674806 5.132828 2.758063 4.520770 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214428 0.000000 39 H 8.328961 4.661642 2.450510 0.000000 40 H 6.550366 6.335737 4.961985 4.307489 0.000000 41 H 4.118322 4.806587 4.304357 4.960330 2.477900 42 H 2.674486 7.057101 8.464467 10.375935 8.880129 43 H 3.312612 6.016215 7.647922 9.758743 9.028030 41 42 43 41 H 0.000000 42 H 6.517071 0.000000 43 H 6.661458 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.5999070767 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2698. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 1568. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2698. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2993 857. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 2 cycles NFock= 2 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 -0.000000371 -0.000000136 -0.000000250 2 9 -0.000001338 0.000000906 0.000000634 3 9 0.000000212 -0.000000074 0.000000011 4 8 -0.000000873 -0.000000072 -0.000000179 5 1 -0.000000926 0.000000208 0.000000052 6 7 -0.000001587 -0.000000621 -0.000000733 7 7 -0.000000984 -0.000000488 -0.000000698 8 7 -0.000000862 -0.000000545 -0.000000681 9 7 0.000000481 0.000000170 0.000000048 10 7 0.000002615 0.000000215 0.000000614 11 6 -0.000001403 -0.000000462 -0.000000673 12 6 -0.000001510 -0.000000595 -0.000000817 13 6 -0.000000531 -0.000000537 -0.000000580 14 6 -0.000000462 -0.000000125 -0.000000290 15 6 -0.000000710 0.000000287 -0.000000117 16 6 -0.000000883 0.000000473 0.000000294 17 6 -0.000000958 0.000000730 0.000000457 18 6 -0.000000459 0.000001005 0.000000758 19 6 -0.000000266 -0.000000546 0.000000322 20 6 -0.000000428 0.000000371 -0.000000216 21 6 0.000000043 -0.000000069 -0.000000308 22 6 0.000000004 -0.000000060 0.000000143 23 6 0.000000049 0.000000038 0.000000139 24 6 0.000000467 -0.000000138 0.000000224 25 6 0.000000929 0.000000089 0.000000241 26 6 0.000000997 0.000000048 0.000000158 27 6 0.000001390 0.000000089 0.000000350 28 6 0.000001827 0.000000117 0.000000381 29 6 0.000001788 0.000000186 0.000000384 30 6 0.000001366 0.000000062 0.000000278 31 6 0.000002213 0.000000201 0.000000604 32 1 -0.000001487 -0.000000570 -0.000000780 33 1 -0.000001493 -0.000000525 -0.000000730 34 1 -0.000001248 0.000000414 0.000000220 35 1 -0.000000664 0.000000780 0.000000713 36 1 0.000000258 0.000000007 -0.000000022 37 1 -0.000000028 -0.000000037 0.000000025 38 1 0.000000666 0.000000033 0.000000144 39 1 0.000001418 0.000000107 0.000000333 40 1 0.000002100 0.000000160 0.000000493 41 1 0.000001340 0.000000100 0.000000286 42 1 -0.000000231 -0.000000541 -0.000000570 43 1 -0.000000457 -0.000000655 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000073 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 24 28 DE= -2.77D-11 DEPred=-2.64D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.77D-05 DXMaxT set to 6.82D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00342 0.00496 0.00623 0.01084 Eigenvalues --- 0.01162 0.01445 0.01517 0.01702 0.01787 Eigenvalues --- 0.01793 0.01811 0.01885 0.02040 0.02064 Eigenvalues --- 0.02067 0.02127 0.02132 0.02139 0.02169 Eigenvalues --- 0.02172 0.02178 0.02200 0.02207 0.02233 Eigenvalues --- 0.02297 0.02348 0.02403 0.02469 0.02496 Eigenvalues --- 0.02526 0.03820 0.04723 0.04901 0.05239 Eigenvalues --- 0.05506 0.06231 0.06656 0.07199 0.07339 Eigenvalues --- 0.07674 0.08459 0.09385 0.11105 0.12768 Eigenvalues --- 0.14929 0.15686 0.15839 0.15946 0.15954 Eigenvalues --- 0.15997 0.16006 0.16010 0.16015 0.16115 Eigenvalues --- 0.16212 0.16296 0.18782 0.21091 0.22033 Eigenvalues --- 0.22481 0.22985 0.23234 0.23577 0.23707 Eigenvalues --- 0.23841 0.23988 0.24176 0.24728 0.25002 Eigenvalues --- 0.25130 0.25223 0.25364 0.25805 0.26171 Eigenvalues --- 0.27392 0.28217 0.31973 0.33056 0.34262 Eigenvalues --- 0.34404 0.34662 0.34972 0.35215 0.35320 Eigenvalues --- 0.35359 0.35386 0.35448 0.35536 0.35783 Eigenvalues --- 0.35844 0.35935 0.36326 0.36565 0.39531 Eigenvalues --- 0.39985 0.40841 0.41257 0.41767 0.42371 Eigenvalues --- 0.43038 0.43554 0.44693 0.45541 0.45648 Eigenvalues --- 0.46499 0.46662 0.46830 0.47121 0.48611 Eigenvalues --- 0.49216 0.51054 0.51484 0.51747 0.52170 Eigenvalues --- 0.53576 0.54043 0.54213 0.55591 0.57080 Eigenvalues --- 0.59899 0.66042 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.98665991D-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= 3.01838872D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58842 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 -0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 -0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 -0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93385 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 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2.01174 0.00000 0.00000 -0.00000 -0.00000 2.01174 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A49 1.95058 -0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23425 A52 1.99529 0.00000 0.00000 -0.00000 -0.00000 1.99529 A53 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 0.00000 0.00000 0.00000 0.00000 2.18779 A55 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08050 0.00000 0.00000 -0.00000 -0.00000 2.08050 A58 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A59 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D2 3.08067 0.00000 0.00000 0.00001 0.00001 3.08067 D3 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 -0.00000 0.00000 0.00001 0.00001 3.13668 D5 -2.88439 -0.00000 0.00000 0.00000 0.00000 -2.88439 D6 -0.78191 -0.00000 0.00000 0.00000 0.00000 -0.78191 D7 1.29805 -0.00000 0.00000 -0.00000 -0.00000 1.29805 D8 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D11 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D12 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11434 -0.00000 0.00000 0.00000 0.00000 -3.11434 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D16 0.00545 0.00000 0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 -0.00000 -0.00000 3.11277 D19 -0.03059 -0.00000 0.00000 -0.00000 -0.00000 -0.03060 D20 1.78160 -0.00000 0.00000 0.00000 0.00000 1.78161 D21 -0.33479 0.00000 0.00000 0.00000 0.00000 -0.33479 D22 -2.41191 0.00000 0.00000 0.00000 0.00000 -2.41191 D23 -1.32233 -0.00000 0.00000 0.00000 0.00000 -1.32232 D24 2.84446 0.00000 0.00000 0.00000 0.00000 2.84447 D25 0.76734 0.00000 0.00000 0.00000 0.00000 0.76735 D26 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D27 -3.07971 -0.00000 0.00000 -0.00001 -0.00001 -3.07972 D28 -0.00885 0.00000 0.00000 0.00000 0.00000 -0.00885 D29 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D30 1.14113 0.00000 0.00000 0.00000 0.00000 1.14113 D31 -0.97571 0.00000 0.00000 0.00000 0.00000 -0.97570 D32 -3.02495 0.00000 0.00000 0.00000 0.00000 -3.02494 D33 -3.05045 0.00000 0.00000 0.00000 0.00000 -3.05045 D34 1.11589 -0.00000 0.00000 0.00000 0.00000 1.11590 D35 -0.93335 -0.00000 0.00000 0.00000 0.00000 -0.93334 D36 -0.96186 0.00000 0.00000 0.00000 0.00000 -0.96186 D37 -3.07870 -0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15525 -0.00000 0.00000 0.00000 0.00000 1.15525 D39 -0.04213 -0.00000 0.00000 0.00001 0.00001 -0.04212 D40 -3.12979 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00241 0.00000 0.00000 0.00001 0.00001 2.00241 D42 -1.08526 0.00000 0.00000 0.00001 0.00001 -1.08526 D43 -2.18297 0.00000 0.00000 0.00001 0.00001 -2.18296 D44 1.01255 0.00000 0.00000 0.00001 0.00001 1.01255 D45 0.11162 -0.00000 0.00000 -0.00001 -0.00001 0.11161 D46 -3.02599 -0.00000 0.00000 -0.00000 -0.00000 -3.02599 D47 -1.93236 -0.00000 0.00000 -0.00001 -0.00001 -1.93237 D48 1.21322 -0.00000 0.00000 -0.00001 -0.00001 1.21321 D49 2.25177 -0.00000 0.00000 -0.00001 -0.00001 2.25176 D50 -0.88584 -0.00000 0.00000 -0.00000 -0.00000 -0.88584 D51 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D52 -0.02720 0.00000 0.00000 -0.00000 -0.00000 -0.02720 D53 -0.02158 -0.00000 0.00000 0.00000 0.00000 -0.02158 D54 3.06263 0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12636 0.00000 0.00000 -0.00000 -0.00000 -3.12636 D57 -3.03569 -0.00000 0.00000 -0.00000 -0.00000 -3.03569 D58 0.06818 0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 0.00000 0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 0.00000 0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08322 0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00001 0.00001 0.07762 D72 -3.12272 0.00000 0.00000 0.00001 0.00001 -3.12270 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00001 0.00001 0.01495 D75 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 -3.13067 0.00000 0.00000 -0.00001 -0.00001 -3.13068 D78 0.00097 -0.00000 0.00000 -0.00001 -0.00001 0.00096 D79 -3.08463 -0.00000 0.00000 -0.00011 -0.00011 -3.08475 D80 0.05727 -0.00000 0.00000 -0.00011 -0.00011 0.05716 D81 0.06747 -0.00000 0.00000 -0.00012 -0.00012 0.06736 D82 -3.07381 -0.00000 0.00000 -0.00011 -0.00011 -3.07392 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00001 -0.00001 0.00758 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00001 0.00001 3.13603 D94 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.156533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190604 5.354163 7.722191 2 9 0 -0.344553 7.429188 1.436109 3 9 0 2.935125 10.161297 4.811859 4 8 0 2.705791 5.928615 5.037240 5 1 0 1.759459 5.737530 4.980973 6 7 0 5.192626 6.072550 1.650555 7 7 0 4.919215 8.139539 2.530329 8 7 0 4.746437 7.191453 3.479213 9 7 0 1.871154 7.726687 8.747190 10 7 0 -0.084970 9.145687 15.957142 11 6 0 5.184547 7.417944 1.456242 12 6 0 4.908895 5.969414 2.936598 13 6 0 4.399125 7.547575 4.832563 14 6 0 2.894355 7.321017 5.129450 15 6 0 2.003146 8.103137 4.109649 16 6 0 1.188481 7.401943 3.214692 17 6 0 0.434609 8.117129 2.295512 18 6 0 0.418906 9.513269 2.278955 19 6 0 1.253153 10.205675 3.141529 20 6 0 2.035429 9.495656 4.013361 21 6 0 2.541233 7.843404 6.467314 22 6 0 2.191507 7.121866 7.591940 23 6 0 1.766027 5.502237 9.344309 24 6 0 1.638485 6.848952 9.729030 25 6 0 1.271443 7.318928 11.074022 26 6 0 1.087434 6.426571 12.139271 27 6 0 0.738547 6.891996 13.397518 28 6 0 0.569103 8.267485 13.607041 29 6 0 0.752895 9.169286 12.548761 30 6 0 1.101176 8.693378 11.295483 31 6 0 0.208510 8.751658 14.903247 32 1 0 5.385991 7.880534 0.499278 33 1 0 4.813272 5.058833 3.509881 34 1 0 1.163160 6.319349 3.177413 35 1 0 -0.289654 10.011571 1.616990 36 1 0 2.550911 8.921255 6.593032 37 1 0 1.619794 4.619162 9.951740 38 1 0 1.218691 5.359172 11.999951 39 1 0 0.598254 6.196748 14.217724 40 1 0 0.621661 10.233107 12.713820 41 1 0 1.244521 9.382843 10.471258 42 1 0 4.654203 8.595601 4.973473 43 1 0 4.976302 6.932593 5.527149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088553 0.000000 3 F 5.668587 5.442095 0.000000 4 O 2.793631 4.952219 4.244878 0.000000 5 H 2.801273 4.455854 4.580449 0.967070 0.000000 6 N 6.811239 5.704981 5.639858 4.204129 4.794847 7 N 6.493002 5.423022 3.637238 4.008994 4.664693 8 N 5.283065 5.490808 3.725153 2.861196 3.645712 9 N 2.604140 7.645245 4.748283 4.206354 4.260706 10 N 9.347102 14.624438 11.591798 11.721014 11.640178 11 C 7.244653 5.529148 4.883242 4.602812 5.194107 12 C 5.538009 5.655186 4.998426 3.044344 3.761940 13 C 4.247184 5.835444 2.995875 2.351660 3.204080 14 C 3.329578 4.913553 2.858272 1.408134 1.953834 15 C 4.543397 3.621287 2.365948 2.466309 2.532723 16 C 5.051257 2.348253 3.635347 2.791883 2.493198 17 C 6.337692 1.348677 4.094290 4.179107 3.824843 18 C 7.075725 2.374163 3.628623 5.068306 4.832617 19 C 6.737837 3.629050 2.370865 4.898686 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890495 21 C 2.809622 5.814840 2.875467 2.395538 2.693526 22 C 1.772495 6.664856 4.185685 2.866152 2.986671 23 C 1.683288 8.408765 6.604297 4.428972 4.369680 24 C 2.562544 8.546441 6.068894 4.898883 4.877903 25 C 3.992485 9.773074 7.075421 6.358700 6.313813 26 C 4.677354 10.844977 8.429301 7.301088 7.222716 27 C 6.056627 12.022354 9.445995 8.642476 8.556476 28 C 6.763739 12.233932 9.302677 9.136588 9.067892 29 C 6.318066 11.301477 8.099745 8.410631 8.370277 30 C 5.010552 10.044679 6.896052 7.027397 7.003101 31 C 8.187750 13.543214 10.547873 10.561443 10.485320 32 H 8.292377 5.824130 5.459577 5.620191 6.150592 33 H 4.970831 6.043366 5.590861 2.744234 3.456952 34 H 4.758386 2.556772 4.535619 2.447722 1.986685 35 H 8.069486 2.589291 4.541895 6.110755 5.812286 36 H 3.758852 6.099495 2.204064 3.376443 3.655303 37 H 2.415975 9.179917 7.672270 5.200612 5.096937 38 H 4.386784 10.877659 8.813355 7.142484 7.049939 39 H 6.740733 12.875461 10.471337 9.423104 9.320775 40 H 7.154162 11.661145 8.233970 9.044453 9.016747 41 H 4.968169 9.379544 5.957595 6.602693 6.610348 42 H 4.912402 6.233861 2.330826 3.303512 4.067945 43 H 3.881980 6.730135 3.886203 2.530455 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008157 6.936173 6.025389 0.000000 10 N 15.555566 14.364315 13.522583 7.604169 0.000000 11 C 1.359377 1.320894 2.082222 8.014476 15.525109 12 C 1.321002 2.207850 1.346924 6.788142 14.302517 13 C 3.595903 2.433351 1.441876 4.663370 12.100303 14 C 4.352405 3.394918 2.484004 3.781475 11.377378 15 C 4.510344 3.316479 2.958760 4.654667 12.075191 16 C 4.499665 3.864036 3.573979 5.583909 12.924100 17 C 5.218717 4.490806 4.566168 6.621197 13.710143 18 C 5.917925 4.712017 5.055588 6.865782 13.692400 19 C 5.901285 4.252352 4.626294 6.160417 12.928809 20 C 5.221915 3.514920 3.597809 5.056221 12.135587 21 C 5.776415 4.608942 3.770505 2.379173 9.932257 22 C 6.738533 5.839174 4.842213 1.342773 8.902517 23 C 8.441604 7.957907 6.792322 2.305598 7.773705 24 C 8.859824 8.015617 6.988340 1.337372 6.858183 25 C 10.282552 9.326004 8.353021 2.437226 5.387185 26 C 11.269033 10.485637 9.432389 3.716280 4.831590 27 C 12.589735 11.710258 10.701664 4.858503 3.508416 28 C 13.005855 11.900983 11.008218 5.060232 2.592687 29 C 12.168479 10.898972 10.105291 4.217053 3.509934 30 C 10.799692 9.576643 8.754301 2.832165 4.831417 31 C 14.410166 13.253473 12.390948 6.458482 1.162791 32 H 2.152122 2.100031 3.124719 8.966928 16.446203 33 H 2.151424 3.234423 2.133888 6.572893 13.986761 34 H 4.316109 4.223714 3.700206 5.788288 13.147909 35 H 6.750733 5.609902 6.064911 7.792916 14.367729 36 H 6.286641 4.767127 4.184306 2.555281 9.730612 37 H 9.153531 8.851925 7.634538 3.342280 7.711064 38 H 11.109054 10.540307 9.402405 4.075695 5.629972 39 H 13.381234 12.611120 11.554760 5.821317 3.491219 40 H 12.672797 11.249689 10.561411 4.855669 3.492986 41 H 10.215203 8.837847 8.121226 2.471423 5.649665 42 H 4.206836 2.499436 2.052548 4.768785 11.975114 43 H 3.976739 3.231239 2.076990 4.543259 11.802501 11 12 13 14 15 11 C 0.000000 12 C 2.089420 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329761 3.270138 1.550420 0.000000 15 C 4.198973 3.791069 2.563585 1.563956 0.000000 16 C 4.365884 3.996368 3.598188 2.565708 1.398678 17 C 4.873925 5.004290 4.741141 3.836059 2.398249 18 C 5.270539 5.757726 5.121232 4.365678 2.801737 19 C 5.105633 5.599317 4.452217 3.868672 2.433190 20 C 4.557707 4.674464 3.170674 2.590842 1.396218 21 C 5.681458 4.645817 2.492325 1.479007 2.432197 22 C 6.833209 5.512218 3.559349 2.568563 3.622806 23 C 8.807827 7.152247 5.610032 4.727168 5.850006 24 C 9.018721 7.589882 5.664327 4.791262 5.769177 25 C 10.383828 9.014983 6.985019 6.162125 7.046479 26 C 11.484610 9.975057 8.100119 7.294011 8.253741 27 C 12.752945 11.299283 9.337454 8.555262 9.451485 28 C 13.025589 11.746203 9.600979 8.841502 9.606453 29 C 12.072727 10.950124 8.687039 7.940285 8.597582 30 C 10.728995 9.580693 7.345656 6.566493 7.266233 31 C 14.400059 13.154285 10.974049 10.236582 10.960979 32 H 1.081826 3.133772 4.456694 5.287702 4.952572 33 H 3.149712 1.080257 2.848657 3.379752 4.186205 34 H 4.510088 3.769745 3.836605 2.794785 2.180949 35 H 6.059671 6.716049 6.196437 5.451089 3.887467 36 H 5.965114 5.257658 2.898644 2.195629 2.671433 37 H 9.628817 7.864704 6.519682 5.672654 6.812860 38 H 11.451479 9.804814 8.140990 7.338970 8.390565 39 H 13.615463 12.078788 10.215312 9.441016 10.381773 40 H 12.469087 11.495805 9.143059 8.436117 8.970899 41 H 10.032704 9.047113 6.716742 5.958859 6.533240 42 H 3.746873 3.333255 1.087786 2.178522 2.831398 43 H 4.105023 2.764636 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805432 2.397453 1.385435 0.000000 20 C 2.395586 2.722861 2.370997 1.369735 0.000000 21 C 3.550264 4.681530 4.983480 4.277888 3.001276 22 C 4.499423 5.668279 6.090052 5.495138 4.297146 23 C 6.443186 7.635173 8.235432 7.801272 6.666257 24 C 6.553236 7.636411 8.005596 7.403461 6.311219 25 C 7.860207 8.854358 9.104678 8.441451 7.427971 26 C 8.978290 10.009184 10.353766 9.760556 8.737757 27 C 10.205510 11.173534 11.427846 10.790301 9.824629 28 C 10.446708 11.313327 11.397371 10.665432 9.782495 29 C 9.509894 10.312005 10.280992 9.477362 8.637388 30 C 8.183802 9.043000 9.079400 8.294402 7.385512 31 C 11.806964 12.625717 12.648995 11.897204 11.067104 32 H 5.022112 5.272440 5.523134 5.428454 5.116997 33 H 4.326247 5.477277 6.377118 6.268980 5.258831 34 H 1.083531 2.130856 3.400333 3.887533 3.398322 35 H 3.398189 2.138658 1.090211 2.177648 3.378576 36 H 3.946861 4.857369 4.848421 3.904713 2.692649 37 H 7.301898 8.500486 9.179653 8.816038 7.695277 38 H 9.019679 10.119153 10.601601 10.097595 9.031234 39 H 11.084565 12.076994 12.392162 11.797563 10.820226 40 H 9.928253 10.632661 10.461629 9.593138 8.845369 41 H 7.522291 8.312690 8.234833 7.375775 6.507127 42 H 4.065632 5.020496 5.102968 4.185152 2.930851 43 H 4.462661 5.698560 6.162833 5.501462 4.184445 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789341 2.423846 0.000000 24 C 3.527419 2.224291 1.406385 0.000000 25 C 4.807204 3.606972 2.556734 1.471259 0.000000 26 C 6.024288 4.730818 3.021043 2.508252 1.401755 27 C 7.223751 5.989045 4.406319 3.777505 2.421751 28 C 7.419221 6.334515 5.220164 4.265534 2.794499 29 C 6.476120 5.552622 4.974154 3.757540 2.422307 30 C 5.109544 4.168298 3.799012 2.478787 1.402551 31 C 8.799517 7.748788 6.624681 5.695406 4.224394 32 H 6.611465 7.815763 9.848604 10.014803 11.360903 33 H 4.654289 5.271903 6.597185 7.208441 8.652677 34 H 3.878824 4.603214 6.249938 6.590152 7.960360 35 H 6.020009 7.085660 9.179944 8.917683 9.956044 36 H 1.085202 2.089208 4.458167 3.868003 4.927856 37 H 4.835908 3.486981 1.081747 2.240962 2.944419 38 H 6.207302 4.846032 2.715232 2.748227 2.168126 39 H 8.158155 6.877159 5.059270 4.653582 3.405192 40 H 6.958037 6.194989 5.919824 4.625517 3.406404 41 H 4.481396 3.781438 4.074443 2.669591 2.150301 42 H 2.694810 3.884988 6.083968 5.895818 7.091520 43 H 2.764606 3.471926 5.188689 5.366920 6.681545 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493240 13.745563 13.970168 12.973685 11.643814 33 H 9.498366 10.850310 11.413197 10.727714 9.359764 34 H 8.962820 10.244938 10.626631 9.803705 8.458305 35 H 11.201205 12.229872 12.146630 11.013627 9.866371 36 H 6.255077 7.328273 7.317876 6.226162 4.926125 37 H 2.887114 4.220871 5.270241 5.310336 4.321325 38 H 1.084425 2.129149 3.385703 3.877516 3.409841 39 H 2.147575 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145535 1.084092 42 H 8.293082 9.444530 9.556893 8.540159 7.252681 43 H 7.687621 8.938843 9.300000 8.493704 7.168727 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831586 4.165781 0.000000 34 H 12.013438 5.238511 3.875920 0.000000 35 H 13.355156 6.164701 7.358838 4.263577 0.000000 36 H 8.635699 6.801074 5.435292 4.512452 5.832546 37 H 6.602021 10.685027 7.203413 6.999332 10.109011 38 H 4.578051 12.489561 9.224560 8.874808 11.477186 39 H 2.673838 14.627143 11.563699 11.055434 13.195444 40 H 2.675626 13.320228 11.360247 10.322489 11.136391 41 H 4.595023 10.901793 8.938335 7.911498 9.008166 42 H 10.880669 4.589690 3.830945 4.538120 6.141064 43 H 10.674833 5.132827 2.758066 4.520772 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610448 2.214423 0.000000 39 H 8.328970 4.661646 2.450508 0.000000 40 H 6.550344 6.335750 4.961985 4.307490 0.000000 41 H 4.118296 4.806598 4.304358 4.960329 2.477900 42 H 2.674482 7.057113 8.464550 10.376001 8.880078 43 H 3.312613 6.016237 7.648037 9.758836 9.027986 41 42 43 41 H 0.000000 42 H 6.517003 0.000000 43 H 6.661392 1.782106 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): 0.3149035 0.0583592 0.0551952 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 2801.6002432569 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000106 -0.000060 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1699 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1955 1839. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000478 0.000000025 0.000000165 2 9 -0.000001317 0.000000865 0.000000570 3 9 0.000000201 -0.000000157 -0.000000039 4 8 -0.000000778 -0.000000104 -0.000000278 5 1 -0.000001028 0.000000209 0.000000019 6 7 -0.000001504 -0.000000596 -0.000000924 7 7 -0.000000953 -0.000000660 -0.000000832 8 7 -0.000000818 -0.000000685 -0.000000585 9 7 0.000000579 -0.000000246 -0.000000154 10 7 0.000002622 0.000000195 0.000000568 11 6 -0.000001405 -0.000000319 -0.000000758 12 6 -0.000001561 -0.000000433 -0.000000676 13 6 -0.000000787 -0.000000570 -0.000000311 14 6 -0.000000492 0.000000177 -0.000000007 15 6 -0.000000112 -0.000000320 0.000000677 16 6 -0.000000984 0.000000469 0.000000064 17 6 -0.000001243 0.000000598 0.000000214 18 6 -0.000000700 0.000000122 0.000000347 19 6 -0.000000166 0.000001270 0.000000469 20 6 -0.000000201 0.000000106 0.000000094 21 6 -0.000000151 -0.000000357 -0.000000185 22 6 0.000000071 0.000000259 0.000000157 23 6 0.000000175 0.000000098 -0.000000366 24 6 0.000000316 0.000000101 0.000000400 25 6 0.000001004 0.000000149 0.000000092 26 6 0.000001050 0.000000119 -0.000000050 27 6 0.000001383 0.000000335 0.000000434 28 6 0.000001861 0.000000005 0.000000262 29 6 0.000001725 0.000000134 0.000000514 30 6 0.000001384 -0.000000176 0.000000189 31 6 0.000002195 0.000000244 0.000000693 32 1 -0.000001462 -0.000000608 -0.000000831 33 1 -0.000001522 -0.000000536 -0.000000682 34 1 -0.000001318 0.000000338 0.000000221 35 1 -0.000000802 0.000000857 0.000000640 36 1 0.000000276 -0.000000109 -0.000000052 37 1 0.000000002 0.000000012 0.000000015 38 1 0.000000701 -0.000000002 0.000000122 39 1 0.000001437 0.000000105 0.000000350 40 1 0.000002071 0.000000153 0.000000498 41 1 0.000001310 0.000000113 0.000000272 42 1 -0.000000138 -0.000000529 -0.000000607 43 1 -0.000000445 -0.000000652 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000103 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= 6.96D-11 DEPred=-1.16D-11 R=-6.02D+00 Trust test=-6.02D+00 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00303 0.00499 0.00598 0.01038 Eigenvalues --- 0.01168 0.01432 0.01513 0.01697 0.01779 Eigenvalues --- 0.01788 0.01834 0.01886 0.02036 0.02064 Eigenvalues --- 0.02068 0.02126 0.02127 0.02132 0.02164 Eigenvalues --- 0.02170 0.02175 0.02200 0.02208 0.02215 Eigenvalues --- 0.02295 0.02347 0.02401 0.02475 0.02498 Eigenvalues --- 0.02533 0.03777 0.04739 0.04887 0.05233 Eigenvalues --- 0.05504 0.06195 0.06654 0.07075 0.07361 Eigenvalues --- 0.07683 0.08459 0.09399 0.11156 0.12754 Eigenvalues --- 0.14744 0.15617 0.15829 0.15933 0.15941 Eigenvalues --- 0.15995 0.16006 0.16009 0.16019 0.16104 Eigenvalues --- 0.16192 0.16250 0.18645 0.20865 0.22028 Eigenvalues --- 0.22484 0.22990 0.23261 0.23605 0.23731 Eigenvalues --- 0.23870 0.23993 0.24165 0.24699 0.25010 Eigenvalues --- 0.25129 0.25212 0.25372 0.25803 0.26180 Eigenvalues --- 0.27410 0.28224 0.31951 0.32961 0.34275 Eigenvalues --- 0.34431 0.34669 0.34973 0.35219 0.35319 Eigenvalues --- 0.35357 0.35377 0.35448 0.35536 0.35798 Eigenvalues --- 0.35846 0.35921 0.36381 0.36577 0.39540 Eigenvalues --- 0.39940 0.40837 0.41177 0.41764 0.42366 Eigenvalues --- 0.42913 0.43342 0.44667 0.45531 0.45688 Eigenvalues --- 0.46523 0.46651 0.46797 0.47216 0.48776 Eigenvalues --- 0.49172 0.50846 0.51443 0.51665 0.52166 Eigenvalues --- 0.53697 0.54058 0.54260 0.55588 0.57070 Eigenvalues --- 0.59824 0.65722 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.37141434D-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: 0.25549 0.74451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34953 -0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 0.00000 0.00000 -0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 -0.00000 0.00000 2.06020 R30 2.58842 0.00000 0.00000 -0.00000 0.00000 2.58842 R31 2.61009 -0.00000 -0.00000 0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78028 -0.00000 -0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 0.00000 -0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 -0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 0.00000 0.00000 -0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 0.00000 -0.00000 2.25397 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 0.00000 1.95781 A16 1.87870 -0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 -0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 0.00000 -0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 0.00000 -0.00000 0.00000 -0.00000 1.95683 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93385 A25 1.93192 0.00000 -0.00000 0.00000 -0.00000 1.93192 A26 1.85162 -0.00000 0.00000 -0.00000 -0.00000 1.85162 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13006 -0.00000 0.00000 -0.00000 0.00000 2.13006 A29 2.05934 -0.00000 -0.00000 -0.00000 -0.00000 2.05934 A30 2.07373 0.00000 0.00000 0.00000 0.00000 2.07374 A31 2.13710 -0.00000 -0.00000 0.00000 -0.00000 2.13710 A32 2.07096 -0.00000 -0.00000 -0.00000 -0.00000 2.07096 A33 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 A34 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08974 A35 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A36 2.07779 0.00000 0.00000 -0.00000 0.00000 2.07779 A37 2.06181 -0.00000 -0.00000 -0.00000 -0.00000 2.06181 A38 2.14238 -0.00000 -0.00000 0.00000 0.00000 2.14238 A39 2.07273 -0.00000 -0.00000 0.00000 -0.00000 2.07273 A40 2.04650 -0.00000 -0.00000 0.00000 -0.00000 2.04649 A41 2.08570 0.00000 -0.00000 0.00000 -0.00000 2.08570 A42 2.15038 0.00000 0.00000 -0.00000 0.00000 2.15038 A43 2.22999 0.00000 -0.00000 0.00000 0.00000 2.22999 A44 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 A45 2.01174 -0.00000 0.00000 -0.00000 -0.00000 2.01174 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09833 -0.00000 0.00000 -0.00000 0.00000 2.09834 A51 2.23425 -0.00000 -0.00000 0.00000 -0.00000 2.23424 A52 1.99529 -0.00000 0.00000 -0.00000 0.00000 1.99529 A53 2.10006 0.00000 0.00000 -0.00000 0.00000 2.10006 A54 2.18779 0.00000 -0.00000 0.00000 -0.00000 2.18779 A55 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 -0.00000 -0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 0.00000 -0.00000 0.00000 -0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 -0.00000 0.00000 -0.00000 0.00000 2.09713 A65 2.09242 0.00000 -0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 0.00000 -0.00000 0.00000 -0.00000 2.09364 A67 2.08838 -0.00000 -0.00000 -0.00000 -0.00000 2.08838 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A71 2.07961 0.00000 0.00000 -0.00000 0.00000 2.07961 A72 2.09747 -0.00000 0.00000 -0.00000 0.00000 2.09747 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D1 -0.00677 -0.00000 -0.00000 0.00000 -0.00000 -0.00677 D2 3.08067 -0.00000 -0.00000 0.00000 -0.00000 3.08067 D3 0.00177 0.00000 -0.00000 0.00000 -0.00000 0.00177 D4 3.13668 0.00000 -0.00001 -0.00000 -0.00001 3.13667 D5 -2.88439 0.00000 -0.00000 0.00000 -0.00000 -2.88439 D6 -0.78191 0.00000 -0.00000 0.00000 0.00000 -0.78191 D7 1.29805 -0.00000 0.00000 -0.00000 -0.00000 1.29805 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 -0.00000 0.00000 0.00000 3.13610 D10 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D11 3.13903 -0.00000 -0.00000 -0.00000 -0.00000 3.13903 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11434 -0.00000 -0.00000 -0.00000 -0.00000 -3.11434 D14 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D15 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13791 0.00000 0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03060 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78161 0.00000 -0.00000 0.00000 -0.00000 1.78160 D21 -0.33479 -0.00000 -0.00000 0.00000 -0.00000 -0.33479 D22 -2.41191 0.00000 -0.00000 0.00000 -0.00000 -2.41191 D23 -1.32232 0.00000 -0.00000 0.00000 -0.00000 -1.32233 D24 2.84447 -0.00000 -0.00000 0.00000 -0.00000 2.84446 D25 0.76735 0.00000 -0.00000 0.00000 -0.00000 0.76734 D26 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01007 D27 -3.07972 0.00000 0.00001 -0.00000 0.00000 -3.07971 D28 -0.00885 -0.00000 -0.00000 0.00000 -0.00000 -0.00885 D29 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D30 1.14113 -0.00000 -0.00000 0.00000 -0.00000 1.14113 D31 -0.97570 -0.00000 -0.00000 0.00000 -0.00000 -0.97571 D32 -3.02494 0.00000 -0.00000 0.00000 -0.00000 -3.02494 D33 -3.05045 -0.00000 -0.00000 0.00000 -0.00000 -3.05045 D34 1.11590 -0.00000 -0.00000 0.00000 -0.00000 1.11590 D35 -0.93334 0.00000 -0.00000 0.00000 -0.00000 -0.93334 D36 -0.96186 -0.00000 -0.00000 0.00000 -0.00000 -0.96186 D37 -3.07869 -0.00000 -0.00000 0.00000 -0.00000 -3.07869 D38 1.15525 0.00000 -0.00000 0.00000 -0.00000 1.15525 D39 -0.04212 0.00000 -0.00000 0.00000 -0.00000 -0.04212 D40 -3.12979 0.00000 -0.00000 0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 -0.00000 0.00000 -0.00000 2.00241 D42 -1.08526 -0.00000 -0.00000 0.00000 -0.00000 -1.08526 D43 -2.18296 -0.00000 -0.00000 0.00000 -0.00000 -2.18297 D44 1.01255 -0.00000 -0.00000 0.00000 -0.00000 1.01255 D45 0.11161 0.00000 0.00001 -0.00000 0.00000 0.11162 D46 -3.02599 0.00000 0.00000 -0.00000 0.00000 -3.02599 D47 -1.93237 0.00000 0.00001 -0.00000 0.00000 -1.93237 D48 1.21321 0.00000 0.00000 -0.00000 0.00000 1.21321 D49 2.25176 0.00000 0.00001 -0.00001 0.00000 2.25176 D50 -0.88584 0.00000 0.00000 -0.00000 0.00000 -0.88584 D51 -3.11141 0.00000 -0.00000 -0.00000 -0.00000 -3.11141 D52 -0.02720 0.00000 0.00000 -0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 -0.00000 -0.00000 -0.00000 -0.02158 D54 3.06263 0.00000 0.00000 0.00000 0.00000 3.06263 D55 0.05296 -0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12635 D57 -3.03569 -0.00000 0.00000 0.00000 0.00000 -3.03569 D58 0.06818 0.00000 0.00000 0.00000 0.00000 0.06818 D59 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08323 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07762 0.00000 -0.00001 0.00000 -0.00000 0.07762 D72 -3.12270 -0.00000 -0.00001 0.00000 -0.00001 -3.12271 D73 -3.06791 0.00000 -0.00000 0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 -0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 -3.13068 -0.00000 0.00001 0.00000 0.00001 -3.13067 D78 0.00096 0.00000 0.00001 -0.00000 0.00001 0.00097 D79 -3.08475 0.00000 0.00008 0.00000 0.00009 -3.08466 D80 0.05716 0.00000 0.00008 0.00000 0.00008 0.05724 D81 0.06736 0.00000 0.00009 0.00000 0.00009 0.06744 D82 -3.07392 0.00000 0.00008 0.00000 0.00009 -3.07384 D83 -3.13888 -0.00000 -0.00000 0.00000 -0.00000 -3.13888 D84 0.00758 0.00000 0.00001 0.00000 0.00001 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00001 0.00000 0.00001 -3.13432 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D89 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13603 -0.00000 -0.00001 -0.00000 -0.00001 3.13602 D94 -0.00405 -0.00000 -0.00001 -0.00000 -0.00001 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.494765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190570 5.354165 7.722183 2 9 0 -0.344542 7.429228 1.436091 3 9 0 2.935148 10.161296 4.811863 4 8 0 2.705769 5.928616 5.037235 5 1 0 1.759434 5.737541 4.980964 6 7 0 5.192625 6.072526 1.650565 7 7 0 4.919227 8.139517 2.530336 8 7 0 4.746435 7.191433 3.479220 9 7 0 1.871146 7.726691 8.747188 10 7 0 -0.084952 9.145677 15.957152 11 6 0 5.184559 7.417920 1.456251 12 6 0 4.908885 5.969392 2.936606 13 6 0 4.399121 7.547558 4.832569 14 6 0 2.894347 7.321017 5.129448 15 6 0 2.003151 8.103146 4.109646 16 6 0 1.188482 7.401963 3.214682 17 6 0 0.434621 8.117159 2.295502 18 6 0 0.418929 9.513299 2.278950 19 6 0 1.253180 10.205695 3.141529 20 6 0 2.035447 9.495666 4.013361 21 6 0 2.541225 7.843404 6.467311 22 6 0 2.191491 7.121869 7.591936 23 6 0 1.765999 5.502240 9.344302 24 6 0 1.638472 6.848955 9.729027 25 6 0 1.271438 7.318930 11.074021 26 6 0 1.087524 6.426577 12.139291 27 6 0 0.738644 6.892000 13.397540 28 6 0 0.569110 8.267481 13.607045 29 6 0 0.752808 9.169277 12.548745 30 6 0 1.101085 8.693372 11.295464 31 6 0 0.208524 8.751651 14.903254 32 1 0 5.386012 7.880507 0.499289 33 1 0 4.813250 5.058812 3.509889 34 1 0 1.163151 6.319370 3.177400 35 1 0 -0.289625 10.011608 1.616985 36 1 0 2.550913 8.921256 6.593030 37 1 0 1.619752 4.619167 9.951731 38 1 0 1.218859 5.359186 11.999985 39 1 0 0.598425 6.196756 14.217762 40 1 0 0.621505 10.233091 12.713790 41 1 0 1.244357 9.382833 10.471223 42 1 0 4.654210 8.595582 4.973480 43 1 0 4.976288 6.932570 5.527157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088556 0.000000 3 F 5.668585 5.442095 0.000000 4 O 2.793630 4.952219 4.244877 0.000000 5 H 2.801274 4.455855 4.580447 0.967070 0.000000 6 N 6.811235 5.704985 5.639863 4.204129 4.794849 7 N 6.492998 5.423020 3.637241 4.008992 4.664692 8 N 5.283061 5.490808 3.725156 2.861195 3.645711 9 N 2.604140 7.645253 4.748282 4.206354 4.260708 10 N 9.347099 14.624458 11.591805 11.721014 11.640182 11 C 7.244650 5.529149 4.883246 4.602811 5.194107 12 C 5.538004 5.655189 4.998428 3.044344 3.761940 13 C 4.247180 5.835444 2.995875 2.351660 3.204080 14 C 3.329577 4.913553 2.858270 1.408135 1.953834 15 C 4.543396 3.621287 2.365947 2.466308 2.532722 16 C 5.051259 2.348253 3.635346 2.791883 2.493198 17 C 6.337694 1.348677 4.094289 4.179107 3.824843 18 C 7.075725 2.374163 3.628623 5.068306 4.832616 19 C 6.737836 3.629050 2.370865 4.898686 4.858417 20 C 5.561605 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814840 2.875466 2.395539 2.693526 22 C 1.772496 6.664860 4.185683 2.866152 2.986672 23 C 1.683287 8.408773 6.604294 4.428971 4.369682 24 C 2.562544 8.546452 6.068893 4.898883 4.877906 25 C 3.992483 9.773088 7.075422 6.358700 6.313816 26 C 4.677351 10.845026 8.429296 7.301087 7.222733 27 C 6.056624 12.022402 9.445992 8.642475 8.556490 28 C 6.763737 12.233950 9.302682 9.136588 9.067896 29 C 6.318064 11.301461 8.099756 8.410631 8.370269 30 C 5.010551 10.044657 6.896062 7.027398 7.003090 31 C 8.187747 13.543233 10.547879 10.561443 10.485324 32 H 8.292374 5.824131 5.459582 5.620191 6.150592 33 H 4.970826 6.043370 5.590862 2.744234 3.456953 34 H 4.758388 2.556772 4.535619 2.447722 1.986686 35 H 8.069485 2.589291 4.541895 6.110754 5.812284 36 H 3.758852 6.099494 2.204063 3.376443 3.655302 37 H 2.415976 9.179925 7.672268 5.200611 5.096940 38 H 4.386780 10.877736 8.813342 7.142481 7.049966 39 H 6.740730 12.875531 10.471331 9.423103 9.320797 40 H 7.154161 11.661106 8.233987 9.044454 9.016731 41 H 4.968169 9.379487 5.957611 6.602693 6.610325 42 H 4.912399 6.233861 2.330827 3.303512 4.067945 43 H 3.881975 6.730135 3.886203 2.530455 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008155 6.936171 6.025386 0.000000 10 N 15.555562 14.364315 13.522579 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014475 15.525109 12 C 1.321002 2.207850 1.346924 6.788139 14.302510 13 C 3.595904 2.433352 1.441876 4.663367 12.100299 14 C 4.352406 3.394917 2.484004 3.781475 11.377380 15 C 4.510349 3.316480 2.958761 4.654669 12.075199 16 C 4.499669 3.864035 3.573980 5.583914 12.924113 17 C 5.218723 4.490806 4.566169 6.621203 13.710160 18 C 5.917935 4.712022 5.055592 6.865785 13.692415 19 C 5.901296 4.252358 4.626299 6.160418 12.928821 20 C 5.221922 3.514924 3.597812 5.056223 12.135597 21 C 5.776416 4.608942 3.770505 2.379173 9.932260 22 C 6.738532 5.839173 4.842212 1.342773 8.902518 23 C 8.441598 7.957902 6.792316 2.305598 7.773701 24 C 8.859819 8.015613 6.988334 1.337372 6.858182 25 C 10.282546 9.326000 8.353015 2.437226 5.387185 26 C 11.269009 10.485614 9.432362 3.716277 4.831590 27 C 12.589714 11.710238 10.701641 4.858502 3.508416 28 C 13.005850 11.900982 11.008213 5.060233 2.592687 29 C 12.168491 10.898989 10.105306 4.217057 3.509934 30 C 10.799705 9.576661 8.754318 2.832168 4.831417 31 C 14.410162 13.253473 12.390944 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446204 33 H 2.151424 3.234423 2.133888 6.572888 13.986751 34 H 4.316112 4.223711 3.700205 5.788294 13.147920 35 H 6.750745 5.609908 6.064916 7.792918 14.367745 36 H 6.286642 4.767128 4.184306 2.555281 9.730617 37 H 9.153526 8.851921 7.634534 3.342279 7.711056 38 H 11.109013 10.540266 9.402359 4.075689 5.629973 39 H 13.381202 12.611089 11.554725 5.821314 3.491219 40 H 12.672821 11.249720 10.561440 4.855674 3.492985 41 H 10.215232 8.837884 8.121262 2.471430 5.649665 42 H 4.206836 2.499436 2.052548 4.768783 11.975112 43 H 3.976738 3.231240 2.076990 4.543252 11.802491 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329761 3.270139 1.550420 0.000000 15 C 4.198975 3.791071 2.563585 1.563955 0.000000 16 C 4.365886 3.996371 3.598188 2.565708 1.398679 17 C 4.873929 5.004294 4.741141 3.836059 2.398250 18 C 5.270547 5.757733 5.121233 4.365677 2.801738 19 C 5.105643 5.599325 4.452219 3.868672 2.433191 20 C 4.557713 4.674468 3.170675 2.590842 1.396218 21 C 5.681459 4.645817 2.492325 1.479007 2.432196 22 C 6.833208 5.512217 3.559346 2.568563 3.622806 23 C 8.807821 7.152239 5.610026 4.727167 5.850007 24 C 9.018718 7.589876 5.664320 4.791262 5.769179 25 C 10.383824 9.014976 6.985012 6.162125 7.046483 26 C 11.484589 9.975030 8.100089 7.294006 8.253754 27 C 12.752926 11.299259 9.337428 8.555259 9.451499 28 C 13.025587 11.746196 9.600974 8.841503 9.606460 29 C 12.072741 10.950135 8.687056 7.940291 8.597580 30 C 10.729010 9.580706 7.345675 6.566499 7.266229 31 C 14.400058 13.154278 10.974044 10.236584 10.960987 32 H 1.081826 3.133772 4.456695 5.287703 4.952575 33 H 3.149712 1.080257 2.848656 3.379753 4.186208 34 H 4.510087 3.769747 3.836604 2.794786 2.180949 35 H 6.059682 6.716057 6.196439 5.451088 3.887468 36 H 5.965116 5.257658 2.898645 2.195629 2.671432 37 H 9.628813 7.864699 6.519677 5.672653 6.812860 38 H 11.451440 9.804768 8.140939 7.338958 8.390583 39 H 13.615434 12.078752 10.215273 9.441010 10.381792 40 H 12.469115 11.495829 9.143091 8.436126 8.970892 41 H 10.032736 9.047143 6.716784 5.958868 6.533225 42 H 3.746873 3.333255 1.087786 2.178522 2.831399 43 H 4.105023 2.764635 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805433 2.397454 1.385435 0.000000 20 C 2.395586 2.722860 2.370996 1.369735 0.000000 21 C 3.550264 4.681529 4.983478 4.277886 3.001275 22 C 4.499426 5.668281 6.090052 5.495138 4.297146 23 C 6.443191 7.635179 8.235435 7.801273 6.666257 24 C 6.553243 7.636419 8.005601 7.403464 6.311220 25 C 7.860215 8.854368 9.104686 8.441456 7.427975 26 C 8.978319 10.009222 10.353800 9.760578 8.737768 27 C 10.205538 11.173571 11.427881 10.790323 9.824642 28 C 10.446719 11.313341 11.397383 10.665442 9.782502 29 C 9.509886 10.311993 10.280978 9.477354 8.637388 30 C 8.183790 9.042982 9.079380 8.294390 7.385509 31 C 11.806976 12.625733 12.649009 11.897215 11.067113 32 H 5.022113 5.272444 5.523144 5.428466 5.117004 33 H 4.326250 5.477282 6.377124 6.268987 5.258835 34 H 1.083531 2.130856 3.400333 3.887534 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946860 4.857368 4.848418 3.904710 2.692647 37 H 7.301902 8.500490 9.179655 8.816038 7.695277 38 H 9.019723 10.119211 10.601653 10.097627 9.031248 39 H 11.084605 12.077048 12.392212 11.797595 10.820243 40 H 9.928232 10.632630 10.461597 9.593119 8.845366 41 H 7.522257 8.312642 8.234785 7.375744 6.507114 42 H 4.065632 5.020497 5.102970 4.185154 2.930853 43 H 4.462661 5.698561 6.162835 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789340 2.423845 0.000000 24 C 3.527418 2.224291 1.406385 0.000000 25 C 4.807204 3.606972 2.556733 1.471258 0.000000 26 C 6.024284 4.730814 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695405 4.224394 32 H 6.611466 7.815763 9.848599 10.014800 11.360900 33 H 4.654288 5.271900 6.597177 7.208433 8.652668 34 H 3.878825 4.603218 6.249944 6.590159 7.960369 35 H 6.020007 7.085660 9.179946 8.917688 9.956052 36 H 1.085202 2.089208 4.458167 3.868003 4.927858 37 H 4.835908 3.486981 1.081747 2.240961 2.944415 38 H 6.207291 4.846025 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958047 6.194994 5.919820 4.625517 3.406404 41 H 4.481408 3.781444 4.074440 2.669591 2.150301 42 H 2.694811 3.884987 6.083963 5.895812 7.091515 43 H 2.764606 3.471922 5.188679 5.366910 6.681534 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493220 13.745547 13.970167 12.973701 11.643829 33 H 9.498336 10.850283 11.413187 10.727722 9.359775 34 H 8.962850 10.244967 10.626641 9.803696 8.458292 35 H 11.201246 12.229913 12.146643 11.013608 9.866346 36 H 6.255072 7.328270 7.317880 6.226173 4.926136 37 H 2.887112 4.220867 5.270234 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293049 9.444502 9.556889 8.540181 7.252706 43 H 7.687576 8.938803 9.299989 8.493724 7.168752 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831576 4.165781 0.000000 34 H 12.013449 5.238511 3.875923 0.000000 35 H 13.355171 6.164714 7.358845 4.263576 0.000000 36 H 8.635703 6.801076 5.435292 4.512452 5.832543 37 H 6.602013 10.685023 7.203405 6.999338 10.109013 38 H 4.578053 12.489525 9.224511 8.874855 11.477249 39 H 2.673838 14.627116 11.563660 11.055476 13.195504 40 H 2.675626 13.320256 11.360268 10.322467 11.136350 41 H 4.595024 10.901824 8.938363 7.911463 9.008107 42 H 10.880666 4.589690 3.830944 4.538120 6.141066 43 H 10.674823 5.132828 2.758064 4.520773 7.245672 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610436 2.214427 0.000000 39 H 8.328964 4.661644 2.450510 0.000000 40 H 6.550360 6.335741 4.961985 4.307489 0.000000 41 H 4.118315 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057109 8.464494 10.375958 8.880120 43 H 3.312613 6.016230 7.647961 9.758777 9.028027 41 42 43 41 H 0.000000 42 H 6.517057 0.000000 43 H 6.661448 1.782106 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): 0.3149036 0.0583593 0.0551952 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 2801.6001416892 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000077 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2839 2594. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 0.000000039 0.000000044 2 9 -0.000001391 0.000000838 0.000000585 3 9 0.000000149 -0.000000113 -0.000000073 4 8 -0.000000880 -0.000000013 -0.000000213 5 1 -0.000000961 0.000000170 0.000000002 6 7 -0.000001684 -0.000000553 -0.000000840 7 7 -0.000000868 -0.000000553 -0.000000659 8 7 -0.000000981 -0.000000546 -0.000000616 9 7 0.000000490 -0.000000135 0.000000090 10 7 0.000002602 0.000000217 0.000000621 11 6 -0.000001376 -0.000000553 -0.000000767 12 6 -0.000001359 -0.000000522 -0.000000730 13 6 -0.000000535 -0.000000462 -0.000000502 14 6 -0.000000583 -0.000000151 0.000000004 15 6 -0.000000397 0.000000103 0.000000177 16 6 -0.000000937 0.000000343 0.000000210 17 6 -0.000001095 0.000000580 0.000000360 18 6 -0.000000759 0.000000352 0.000000352 19 6 -0.000000178 0.000001021 0.000000389 20 6 -0.000000140 -0.000000048 0.000000229 21 6 -0.000000086 -0.000000159 0.000000037 22 6 0.000000099 0.000000018 -0.000000148 23 6 0.000000094 0.000000014 -0.000000130 24 6 0.000000485 0.000000131 0.000000077 25 6 0.000000961 0.000000057 0.000000173 26 6 0.000000981 0.000000090 0.000000169 27 6 0.000001388 0.000000199 0.000000349 28 6 0.000001806 0.000000132 0.000000426 29 6 0.000001775 0.000000092 0.000000463 30 6 0.000001360 0.000000057 0.000000313 31 6 0.000002278 0.000000145 0.000000437 32 1 -0.000001488 -0.000000575 -0.000000781 33 1 -0.000001487 -0.000000539 -0.000000743 34 1 -0.000001253 0.000000387 0.000000185 35 1 -0.000000699 0.000000875 0.000000654 36 1 0.000000270 -0.000000150 -0.000000057 37 1 -0.000000007 0.000000043 -0.000000001 38 1 0.000000672 0.000000030 0.000000140 39 1 0.000001429 0.000000107 0.000000320 40 1 0.000002096 0.000000153 0.000000480 41 1 0.000001329 0.000000094 0.000000296 42 1 -0.000000222 -0.000000564 -0.000000589 43 1 -0.000000496 -0.000000649 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002602 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000054 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 24 30 DE= -5.09D-11 DEPred=-3.49D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00320 0.00502 0.00656 0.01047 Eigenvalues --- 0.01164 0.01454 0.01514 0.01700 0.01788 Eigenvalues --- 0.01797 0.01829 0.01871 0.02032 0.02064 Eigenvalues --- 0.02066 0.02118 0.02127 0.02132 0.02166 Eigenvalues --- 0.02170 0.02173 0.02200 0.02206 0.02214 Eigenvalues --- 0.02294 0.02346 0.02402 0.02476 0.02500 Eigenvalues --- 0.02529 0.03753 0.04716 0.04910 0.05313 Eigenvalues --- 0.05498 0.06208 0.06665 0.07129 0.07391 Eigenvalues --- 0.07686 0.08458 0.09421 0.11517 0.12742 Eigenvalues --- 0.14840 0.15645 0.15855 0.15923 0.15946 Eigenvalues --- 0.15997 0.16006 0.16010 0.16021 0.16120 Eigenvalues --- 0.16214 0.16260 0.18708 0.20856 0.22023 Eigenvalues --- 0.22497 0.22970 0.23220 0.23566 0.23728 Eigenvalues --- 0.23899 0.24001 0.24233 0.24735 0.25010 Eigenvalues --- 0.25123 0.25215 0.25373 0.25803 0.26192 Eigenvalues --- 0.27449 0.28251 0.32002 0.33190 0.34253 Eigenvalues --- 0.34444 0.34669 0.34974 0.35226 0.35318 Eigenvalues --- 0.35352 0.35372 0.35447 0.35538 0.35799 Eigenvalues --- 0.35854 0.35953 0.36416 0.36554 0.39568 Eigenvalues --- 0.39971 0.40494 0.41169 0.41705 0.42373 Eigenvalues --- 0.42948 0.43481 0.44705 0.45546 0.45732 Eigenvalues --- 0.46516 0.46628 0.46765 0.47200 0.49067 Eigenvalues --- 0.49147 0.50646 0.51259 0.51752 0.52172 Eigenvalues --- 0.53712 0.54120 0.54238 0.55582 0.57126 Eigenvalues --- 0.59829 0.65848 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.02636797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97270 0.02730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58842 0.00000 -0.00000 0.00000 0.00000 2.58842 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 -0.00000 0.00000 0.00000 2.11316 A7 2.25397 0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 -0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 -0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 -0.00000 0.00000 1.83581 A22 1.95573 -0.00000 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2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06868 0.00000 -0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09713 0.00000 -0.00000 0.00000 0.00000 2.09713 A65 2.09242 -0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A67 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A71 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A72 2.09747 0.00000 -0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 0.00000 -0.00000 -0.00000 -0.00677 D2 3.08067 -0.00000 0.00000 -0.00000 -0.00000 3.08067 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D5 -2.88439 0.00000 0.00000 -0.00000 0.00000 -2.88439 D6 -0.78191 -0.00000 -0.00000 -0.00000 -0.00000 -0.78191 D7 1.29805 0.00000 0.00000 0.00000 0.00000 1.29805 D8 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D9 3.13610 -0.00000 -0.00000 -0.00000 -0.00000 3.13610 D10 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D11 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D12 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D13 -3.11434 0.00000 0.00000 -0.00000 -0.00000 -3.11434 D14 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D15 -3.13311 -0.00000 -0.00000 -0.00000 -0.00000 -3.13311 D16 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D17 -3.13791 -0.00000 -0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 -0.00000 -0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 -0.00000 0.00000 0.00000 -0.03059 D20 1.78160 0.00000 0.00000 0.00000 0.00000 1.78161 D21 -0.33479 0.00000 0.00000 0.00000 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0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 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 0.000007 0.000004 NO Predicted change in Energy=-1.862849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190567 5.354167 7.722183 2 9 0 -0.344531 7.429226 1.436074 3 9 0 2.935136 10.161297 4.811866 4 8 0 2.705762 5.928618 5.037235 5 1 0 1.759427 5.737543 4.980962 6 7 0 5.192627 6.072525 1.650572 7 7 0 4.919228 8.139516 2.530341 8 7 0 4.746433 7.191434 3.479225 9 7 0 1.871140 7.726692 8.747188 10 7 0 -0.084941 9.145673 15.957157 11 6 0 5.184563 7.417918 1.456258 12 6 0 4.908883 5.969392 2.936613 13 6 0 4.399114 7.547560 4.832573 14 6 0 2.894340 7.321018 5.129448 15 6 0 2.003147 8.103147 4.109642 16 6 0 1.188485 7.401963 3.214674 17 6 0 0.434627 8.117158 2.295489 18 6 0 0.418934 9.513298 2.278937 19 6 0 1.253179 10.205697 3.141522 20 6 0 2.035441 9.495667 4.013358 21 6 0 2.541215 7.843406 6.467311 22 6 0 2.191484 7.121870 7.591936 23 6 0 1.766000 5.502241 9.344302 24 6 0 1.638470 6.848956 9.729027 25 6 0 1.271439 7.318930 11.074023 26 6 0 1.087527 6.426576 12.139291 27 6 0 0.738649 6.891998 13.397542 28 6 0 0.569116 8.267479 13.607048 29 6 0 0.752813 9.169276 12.548749 30 6 0 1.101087 8.693372 11.295467 31 6 0 0.208533 8.751648 14.903259 32 1 0 5.386021 7.880505 0.499295 33 1 0 4.813245 5.058813 3.509896 34 1 0 1.163154 6.319369 3.177392 35 1 0 -0.289616 10.011606 1.616967 36 1 0 2.550901 8.921257 6.593029 37 1 0 1.619756 4.619168 9.951732 38 1 0 1.218860 5.359186 11.999985 39 1 0 0.598431 6.196754 14.217764 40 1 0 0.621511 10.233090 12.713795 41 1 0 1.244358 9.382833 10.471226 42 1 0 4.654202 8.595584 4.973484 43 1 0 4.976280 6.932573 5.527163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088565 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455857 4.580446 0.967070 0.000000 6 N 6.811231 5.704977 5.639867 4.204129 4.794848 7 N 6.492995 5.423015 3.637248 4.008993 4.664693 8 N 5.283057 5.490803 3.725160 2.861195 3.645711 9 N 2.604140 7.645264 4.748279 4.206354 4.260711 10 N 9.347099 14.624480 11.591802 11.721013 11.640185 11 C 7.244647 5.529142 4.883253 4.602811 5.194108 12 C 5.537999 5.655182 4.998432 3.044343 3.761940 13 C 4.247176 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051265 2.348253 3.635346 2.791882 2.493199 17 C 6.337701 1.348677 4.094289 4.179107 3.824844 18 C 7.075732 2.374163 3.628623 5.068305 4.832617 19 C 6.737841 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814844 2.875464 2.395538 2.693527 22 C 1.772495 6.664868 4.185681 2.866152 2.986674 23 C 1.683287 8.408786 6.604291 4.428970 4.369685 24 C 2.562544 8.546466 6.068890 4.898882 4.877909 25 C 3.992483 9.773104 7.075418 6.358699 6.313819 26 C 4.677351 10.845043 8.429292 7.301086 7.222735 27 C 6.056624 12.022420 9.445989 8.642474 8.556493 28 C 6.763736 12.233970 9.302679 9.136587 9.067899 29 C 6.318064 11.301481 8.099753 8.410631 8.370273 30 C 5.010551 10.044675 6.896059 7.027397 7.003094 31 C 8.187746 13.543254 10.547876 10.561443 10.485327 32 H 8.292371 5.824124 5.459589 5.620191 6.150593 33 H 4.970819 6.043364 5.590864 2.744233 3.456951 34 H 4.758395 2.556772 4.535619 2.447722 1.986688 35 H 8.069493 2.589290 4.541896 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179939 7.672265 5.200610 5.096943 38 H 4.386779 10.877751 8.813338 7.142479 7.049968 39 H 6.740729 12.875549 10.471328 9.423102 9.320800 40 H 7.154161 11.661127 8.233984 9.044454 9.016735 41 H 4.968169 9.379505 5.957608 6.602694 6.610329 42 H 4.912396 6.233858 2.330829 3.303512 4.067945 43 H 3.881968 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936170 6.025383 0.000000 10 N 15.555557 14.364312 13.522574 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525105 12 C 1.321002 2.207850 1.346924 6.788135 14.302504 13 C 3.595904 2.433352 1.441876 4.663363 12.100293 14 C 4.352406 3.394918 2.484004 3.781475 11.377379 15 C 4.510348 3.316481 2.958761 4.654673 12.075205 16 C 4.499664 3.864032 3.573976 5.583922 12.924126 17 C 5.218718 4.490803 4.566165 6.621212 13.710177 18 C 5.917931 4.712019 5.055589 6.865794 13.692434 19 C 5.901296 4.252360 4.626300 6.160425 12.928833 20 C 5.221923 3.514927 3.597814 5.056226 12.135603 21 C 5.776416 4.608943 3.770505 2.379173 9.932260 22 C 6.738530 5.839172 4.842209 1.342773 8.902518 23 C 8.441592 7.957898 6.792310 2.305598 7.773701 24 C 8.859815 8.015610 6.988329 1.337372 6.858182 25 C 10.282542 9.325997 8.353011 2.437226 5.387185 26 C 11.269003 10.485611 9.432357 3.716277 4.831590 27 C 12.589708 11.710235 10.701635 4.858502 3.508416 28 C 13.005845 11.900979 11.008208 5.060233 2.592687 29 C 12.168487 10.898987 10.105302 4.217057 3.509934 30 C 10.799701 9.576659 8.754314 2.832169 4.831417 31 C 14.410156 13.253469 12.390938 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446202 33 H 2.151424 3.234423 2.133887 6.572883 13.986743 34 H 4.316105 4.223707 3.700200 5.788301 13.147933 35 H 6.750739 5.609905 6.064912 7.792930 14.367769 36 H 6.286643 4.767130 4.184307 2.555281 9.730617 37 H 9.153519 8.851916 7.634527 3.342279 7.711055 38 H 11.109006 10.540261 9.402353 4.075689 5.629973 39 H 13.381195 12.611085 11.554719 5.821314 3.491219 40 H 12.672818 11.249718 10.561436 4.855675 3.492985 41 H 10.215230 8.837883 8.121259 2.471430 5.649665 42 H 4.206836 2.499436 2.052548 4.768779 11.975106 43 H 3.976738 3.231239 2.076990 4.543246 11.802481 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518957 0.000000 14 C 4.329762 3.270138 1.550420 0.000000 15 C 4.198976 3.791070 2.563585 1.563955 0.000000 16 C 4.365882 3.996366 3.598186 2.565707 1.398679 17 C 4.873925 5.004289 4.741139 3.836059 2.398250 18 C 5.270544 5.757729 5.121231 4.365677 2.801738 19 C 5.105645 5.599325 4.452219 3.868673 2.433192 20 C 4.557715 4.674469 3.170675 2.590842 1.396218 21 C 5.681459 4.645816 2.492324 1.479007 2.432197 22 C 6.833206 5.512213 3.559343 2.568562 3.622809 23 C 8.807817 7.152233 5.610020 4.727166 5.850010 24 C 9.018715 7.589870 5.664315 4.791261 5.769183 25 C 10.383821 9.014971 6.985007 6.162124 7.046488 26 C 11.484584 9.975023 8.100083 7.294005 8.253758 27 C 12.752922 11.299252 9.337422 8.555258 9.451503 28 C 13.025583 11.746190 9.600968 8.841502 9.606465 29 C 12.072739 10.950130 8.687050 7.940291 8.597586 30 C 10.729008 9.580701 7.345670 6.566499 7.266234 31 C 14.400054 13.154272 10.974038 10.236583 10.960993 32 H 1.081826 3.133772 4.456695 5.287704 4.952576 33 H 3.149712 1.080257 2.848656 3.379752 4.186206 34 H 4.510082 3.769740 3.836602 2.794786 2.180949 35 H 6.059677 6.716052 6.196437 5.451088 3.887468 36 H 5.965118 5.257658 2.898645 2.195629 2.671433 37 H 9.628808 7.864691 6.519671 5.672652 6.812864 38 H 11.451435 9.804761 8.140933 7.338957 8.390586 39 H 13.615429 12.078745 10.215267 9.441009 10.381796 40 H 12.469113 11.495824 9.143086 8.436127 8.970899 41 H 10.032735 9.047139 6.716779 5.958869 6.533231 42 H 3.746873 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764635 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681533 4.983481 4.277888 3.001276 22 C 4.499431 5.668288 6.090059 5.495142 4.297148 23 C 6.443199 7.635189 8.235444 7.801280 6.666260 24 C 6.553252 7.636430 8.005612 7.403471 6.311223 25 C 7.860225 8.854382 9.104699 8.441465 7.427979 26 C 8.978328 10.009235 10.353813 9.760587 8.737772 27 C 10.205548 11.173586 11.427896 10.790333 9.824646 28 C 10.446731 11.313357 11.397400 10.665453 9.782508 29 C 9.509898 10.312009 10.280995 9.477366 8.637394 30 C 8.183801 9.042997 9.079396 8.294401 7.385514 31 C 11.806989 12.625750 12.649027 11.897227 11.067118 32 H 5.022110 5.272439 5.523141 5.428468 5.117008 33 H 4.326245 5.477276 6.377120 6.268986 5.258835 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301911 8.500501 9.179666 8.816045 7.695280 38 H 9.019731 10.119223 10.601665 10.097634 9.031251 39 H 11.084615 12.077062 12.392226 11.797604 10.820246 40 H 9.928245 10.632647 10.461615 9.593132 8.845372 41 H 7.522269 8.312658 8.234801 7.375754 6.507120 42 H 4.065629 5.020494 5.102967 4.185153 2.930853 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402550 31 C 8.799519 7.748788 6.624677 5.695404 4.224393 32 H 6.611467 7.815762 9.848596 10.014798 11.360898 33 H 4.654286 5.271896 6.597169 7.208426 8.652661 34 H 3.878828 4.603224 6.249953 6.590168 7.960379 35 H 6.020011 7.085668 9.179959 8.917701 9.956069 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207291 4.846024 2.715230 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958047 6.194994 5.919820 4.625517 3.406404 41 H 4.481408 3.781444 4.074441 2.669591 2.150301 42 H 2.694811 3.884984 6.083957 5.895807 7.091509 43 H 2.764604 3.471917 5.188670 5.366901 6.681525 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493217 13.745544 13.970165 12.973699 11.643828 33 H 9.498328 10.850274 11.413179 10.727716 9.359768 34 H 8.962860 10.244978 10.626653 9.803708 8.458303 35 H 11.201262 12.229932 12.146665 11.013630 9.866365 36 H 6.255072 7.328270 7.317879 6.226173 4.926136 37 H 2.887111 4.220866 5.270233 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293043 9.444497 9.556883 8.540176 7.252701 43 H 7.687567 8.938793 9.299979 8.493715 7.168743 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831568 4.165781 0.000000 34 H 12.013461 5.238506 3.875916 0.000000 35 H 13.355194 6.164709 7.358840 4.263576 0.000000 36 H 8.635703 6.801078 5.435291 4.512454 5.832546 37 H 6.602012 10.685019 7.203396 6.999347 10.109026 38 H 4.578052 12.489521 9.224502 8.874864 11.477264 39 H 2.673838 14.627112 11.563650 11.055486 13.195523 40 H 2.675626 13.320256 11.360262 10.322479 11.136373 41 H 4.595024 10.901824 8.938357 7.911475 9.008127 42 H 10.880660 4.589690 3.830944 4.538118 6.141063 43 H 10.674813 5.132827 2.758065 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610435 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550361 6.335741 4.961985 4.307489 0.000000 41 H 4.118315 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057103 8.464488 10.375952 8.880115 43 H 3.312612 6.016220 7.647952 9.758767 9.028018 41 42 43 41 H 0.000000 42 H 6.517053 0.000000 43 H 6.661440 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.6000844188 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3177 3056. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2993 857. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000387 -0.000000072 -0.000000093 2 9 -0.000001333 0.000000900 0.000000641 3 9 0.000000141 -0.000000108 -0.000000091 4 8 -0.000000852 -0.000000099 -0.000000188 5 1 -0.000000975 0.000000187 0.000000025 6 7 -0.000001666 -0.000000555 -0.000000779 7 7 -0.000000914 -0.000000523 -0.000000660 8 7 -0.000000947 -0.000000535 -0.000000646 9 7 0.000000488 0.000000014 0.000000042 10 7 0.000002617 0.000000203 0.000000584 11 6 -0.000001385 -0.000000534 -0.000000730 12 6 -0.000001400 -0.000000560 -0.000000757 13 6 -0.000000534 -0.000000511 -0.000000578 14 6 -0.000000463 -0.000000076 -0.000000174 15 6 -0.000000550 0.000000089 0.000000048 16 6 -0.000000962 0.000000428 0.000000215 17 6 -0.000001018 0.000000635 0.000000435 18 6 -0.000000633 0.000000597 0.000000525 19 6 -0.000000303 0.000000388 0.000000268 20 6 -0.000000179 0.000000174 0.000000111 21 6 -0.000000030 -0.000000092 -0.000000150 22 6 0.000000026 -0.000000029 0.000000068 23 6 0.000000072 0.000000005 -0.000000007 24 6 0.000000505 -0.000000016 0.000000126 25 6 0.000000950 0.000000065 0.000000190 26 6 0.000000974 0.000000059 0.000000239 27 6 0.000001413 0.000000097 0.000000305 28 6 0.000001813 0.000000123 0.000000411 29 6 0.000001783 0.000000137 0.000000391 30 6 0.000001353 0.000000111 0.000000297 31 6 0.000002225 0.000000205 0.000000591 32 1 -0.000001490 -0.000000568 -0.000000779 33 1 -0.000001487 -0.000000554 -0.000000738 34 1 -0.000001240 0.000000405 0.000000195 35 1 -0.000000657 0.000000842 0.000000715 36 1 0.000000259 -0.000000060 -0.000000042 37 1 -0.000000028 0.000000019 0.000000011 38 1 0.000000671 0.000000037 0.000000143 39 1 0.000001428 0.000000106 0.000000328 40 1 0.000002091 0.000000172 0.000000484 41 1 0.000001328 0.000000094 0.000000292 42 1 -0.000000223 -0.000000542 -0.000000573 43 1 -0.000000481 -0.000000659 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000015 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 24 31 DE= 1.68D-11 DEPred=-1.86D-12 R=-9.03D+00 Trust test=-9.03D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00329 0.00501 0.00593 0.01023 Eigenvalues --- 0.01169 0.01464 0.01518 0.01699 0.01788 Eigenvalues --- 0.01811 0.01825 0.01877 0.02038 0.02064 Eigenvalues --- 0.02068 0.02115 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02175 0.02200 0.02207 0.02216 Eigenvalues --- 0.02296 0.02353 0.02406 0.02475 0.02501 Eigenvalues --- 0.02530 0.03726 0.04728 0.04923 0.05345 Eigenvalues --- 0.05505 0.06229 0.06661 0.07188 0.07381 Eigenvalues --- 0.07682 0.08458 0.09409 0.11396 0.12754 Eigenvalues --- 0.14844 0.15667 0.15833 0.15910 0.15942 Eigenvalues --- 0.15997 0.16006 0.16010 0.16022 0.16113 Eigenvalues --- 0.16220 0.16242 0.18613 0.21043 0.22024 Eigenvalues --- 0.22504 0.22975 0.23182 0.23580 0.23729 Eigenvalues --- 0.23890 0.24009 0.24212 0.24736 0.25019 Eigenvalues --- 0.25127 0.25235 0.25375 0.25805 0.26210 Eigenvalues --- 0.27429 0.28241 0.31925 0.33111 0.34241 Eigenvalues --- 0.34433 0.34673 0.34976 0.35223 0.35321 Eigenvalues --- 0.35354 0.35377 0.35447 0.35539 0.35800 Eigenvalues --- 0.35849 0.35946 0.36467 0.36582 0.39595 Eigenvalues --- 0.40062 0.40883 0.41242 0.41715 0.42372 Eigenvalues --- 0.42937 0.43486 0.44697 0.45545 0.45732 Eigenvalues --- 0.46518 0.46663 0.46770 0.47287 0.48916 Eigenvalues --- 0.49058 0.50476 0.51465 0.51844 0.52187 Eigenvalues --- 0.53653 0.54161 0.54275 0.55591 0.57244 Eigenvalues --- 0.59810 0.65717 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.38946590D-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= 3.12870440D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58842 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93384 -0.00000 0.00000 0.00000 0.00000 1.93385 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08323 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 -0.00000 -0.00000 -0.03874 D71 0.07762 0.00000 0.00000 0.00000 0.00000 0.07762 D72 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D73 -3.06791 -0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 -3.13067 0.00000 0.00000 0.00000 0.00000 -3.13067 D78 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08466 0.00000 0.00000 0.00002 0.00002 -3.08464 D80 0.05724 0.00000 0.00000 0.00002 0.00002 0.05727 D81 0.06744 0.00000 0.00000 0.00003 0.00003 0.06747 D82 -3.07384 0.00000 0.00000 0.00003 0.00003 -3.07381 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.071430D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190561 5.354166 7.722181 2 9 0 -0.344536 7.429238 1.436082 3 9 0 2.935149 10.161296 4.811866 4 8 0 2.705761 5.928617 5.037235 5 1 0 1.759426 5.737545 4.980961 6 7 0 5.192623 6.072520 1.650569 7 7 0 4.919232 8.139511 2.530340 8 7 0 4.746433 7.191428 3.479223 9 7 0 1.871142 7.726692 8.747188 10 7 0 -0.084945 9.145672 15.957155 11 6 0 5.184563 7.417913 1.456256 12 6 0 4.908879 5.969387 2.936609 13 6 0 4.399117 7.547554 4.832572 14 6 0 2.894343 7.321017 5.129448 15 6 0 2.003151 8.103149 4.109644 16 6 0 1.188484 7.401968 3.214677 17 6 0 0.434626 8.117166 2.295495 18 6 0 0.418938 9.513306 2.278944 19 6 0 1.253188 10.205702 3.141526 20 6 0 2.035450 9.495669 4.013360 21 6 0 2.541220 7.843405 6.467311 22 6 0 2.191485 7.121870 7.591935 23 6 0 1.765993 5.502241 9.344300 24 6 0 1.638469 6.848957 9.729026 25 6 0 1.271438 7.318931 11.074022 26 6 0 1.087550 6.426579 12.139296 27 6 0 0.738672 6.892000 13.397546 28 6 0 0.569114 8.267479 13.607047 29 6 0 0.752786 9.169274 12.548742 30 6 0 1.101061 8.693371 11.295460 31 6 0 0.208529 8.751648 14.903257 32 1 0 5.386021 7.880500 0.499294 33 1 0 4.813238 5.058807 3.509891 34 1 0 1.163149 6.319375 3.177395 35 1 0 -0.289612 10.011617 1.616976 36 1 0 2.550910 8.921256 6.593030 37 1 0 1.619743 4.619168 9.951730 38 1 0 1.218905 5.359190 11.999994 39 1 0 0.598473 6.196758 14.217773 40 1 0 0.621465 10.233086 12.713783 41 1 0 1.244314 9.382830 10.471215 42 1 0 4.654209 8.595577 4.973483 43 1 0 4.976282 6.932564 5.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088560 0.000000 3 F 5.668584 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801276 4.455856 4.580447 0.967070 0.000000 6 N 6.811233 5.704981 5.639865 4.204129 4.794848 7 N 6.492997 5.423019 3.637246 4.008993 4.664693 8 N 5.283059 5.490805 3.725158 2.861195 3.645711 9 N 2.604140 7.645259 4.748280 4.206354 4.260710 10 N 9.347098 14.624470 11.591805 11.721014 11.640184 11 C 7.244648 5.529147 4.883250 4.602812 5.194108 12 C 5.538001 5.655185 4.998430 3.044343 3.761939 13 C 4.247178 5.835442 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543397 3.621287 2.365947 2.466308 2.532722 16 C 5.051262 2.348253 3.635346 2.791882 2.493198 17 C 6.337697 1.348677 4.094289 4.179107 3.824843 18 C 7.075728 2.374163 3.628623 5.068305 4.832616 19 C 6.737839 3.629051 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814842 2.875464 2.395538 2.693527 22 C 1.772495 6.664864 4.185682 2.866152 2.986673 23 C 1.683287 8.408779 6.604292 4.428970 4.369684 24 C 2.562544 8.546459 6.068891 4.898882 4.877909 25 C 3.992483 9.773097 7.075420 6.358699 6.313818 26 C 4.677350 10.845045 8.429292 7.301086 7.222738 27 C 6.056623 12.022421 9.445989 8.642474 8.556496 28 C 6.763736 12.233961 9.302681 9.136587 9.067898 29 C 6.318064 11.301463 8.099757 8.410631 8.370269 30 C 5.010550 10.044657 6.896063 7.027397 7.003089 31 C 8.187746 13.543245 10.547879 10.561443 10.485326 32 H 8.292372 5.824130 5.459586 5.620192 6.150593 33 H 4.970821 6.043365 5.590863 2.744232 3.456950 34 H 4.758391 2.556772 4.535619 2.447722 1.986687 35 H 8.069488 2.589290 4.541895 6.110754 5.812284 36 H 3.758852 6.099495 2.204060 3.376443 3.655302 37 H 2.415976 9.179931 7.672266 5.200611 5.096942 38 H 4.386778 10.877761 8.813336 7.142479 7.049974 39 H 6.740728 12.875555 10.471328 9.423102 9.320804 40 H 7.154161 11.661101 8.233990 9.044454 9.016729 41 H 4.968169 9.379478 5.957614 6.602694 6.610321 42 H 4.912398 6.233859 2.330828 3.303512 4.067945 43 H 3.881972 6.730135 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025384 0.000000 10 N 15.555559 14.364314 13.522577 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525108 12 C 1.321002 2.207850 1.346924 6.788136 14.302507 13 C 3.595904 2.433352 1.441876 4.663364 12.100296 14 C 4.352406 3.394918 2.484004 3.781475 11.377380 15 C 4.510348 3.316482 2.958761 4.654671 12.075203 16 C 4.499667 3.864035 3.573978 5.583918 12.924120 17 C 5.218720 4.490806 4.566167 6.621208 13.710170 18 C 5.917933 4.712022 5.055591 6.865790 13.692426 19 C 5.901296 4.252361 4.626300 6.160422 12.928829 20 C 5.221922 3.514926 3.597813 5.056224 12.135602 21 C 5.776416 4.608943 3.770505 2.379173 9.932261 22 C 6.738531 5.839173 4.842210 1.342773 8.902518 23 C 8.441595 7.957899 6.792313 2.305598 7.773700 24 C 8.859816 8.015611 6.988331 1.337372 6.858181 25 C 10.282543 9.325998 8.353012 2.437226 5.387184 26 C 11.269001 10.485607 9.432353 3.716277 4.831590 27 C 12.589707 11.710232 10.701633 4.858502 3.508416 28 C 13.005847 11.900981 11.008211 5.060233 2.592687 29 C 12.168493 10.898993 10.105309 4.217058 3.509934 30 C 10.799707 9.576665 8.754321 2.832170 4.831417 31 C 14.410159 13.253472 12.390941 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446204 33 H 2.151424 3.234423 2.133888 6.572885 13.986746 34 H 4.316108 4.223710 3.700203 5.788298 13.147927 35 H 6.750742 5.609908 6.064914 7.792924 14.367759 36 H 6.286642 4.767129 4.184306 2.555281 9.730619 37 H 9.153523 8.851919 7.634530 3.342279 7.711053 38 H 11.109000 10.540254 9.402345 4.075688 5.629973 39 H 13.381191 12.611080 11.554714 5.821314 3.491219 40 H 12.672826 11.249728 10.561447 4.855676 3.492985 41 H 10.215239 8.837893 8.121271 2.471432 5.649665 42 H 4.206836 2.499436 2.052548 4.768781 11.975110 43 H 3.976738 3.231239 2.076990 4.543249 11.802486 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329762 3.270138 1.550420 0.000000 15 C 4.198976 3.791070 2.563585 1.563955 0.000000 16 C 4.365885 3.996368 3.598187 2.565708 1.398679 17 C 4.873928 5.004291 4.741140 3.836059 2.398250 18 C 5.270547 5.757730 5.121232 4.365677 2.801738 19 C 5.105645 5.599325 4.452219 3.868673 2.433193 20 C 4.557715 4.674468 3.170675 2.590842 1.396218 21 C 5.681459 4.645816 2.492325 1.479007 2.432196 22 C 6.833207 5.512214 3.559345 2.568562 3.622807 23 C 8.807819 7.152235 5.610022 4.727166 5.850008 24 C 9.018716 7.589872 5.664317 4.791261 5.769181 25 C 10.383823 9.014973 6.985009 6.162125 7.046486 26 C 11.484582 9.975020 8.100080 7.294004 8.253759 27 C 12.752920 11.299250 9.337420 8.555257 9.451504 28 C 13.025585 11.746193 9.600971 8.841502 9.606463 29 C 12.072745 10.950136 8.687059 7.940292 8.597582 30 C 10.729014 9.580708 7.345679 6.566500 7.266229 31 C 14.400056 13.154275 10.974041 10.236584 10.960991 32 H 1.081826 3.133772 4.456695 5.287704 4.952577 33 H 3.149712 1.080257 2.848656 3.379751 4.186205 34 H 4.510086 3.769743 3.836603 2.794786 2.180950 35 H 6.059680 6.716053 6.196438 5.451088 3.887468 36 H 5.965117 5.257658 2.898644 2.195629 2.671432 37 H 9.628811 7.864695 6.519674 5.672653 6.812862 38 H 11.451428 9.804754 8.140923 7.338955 8.390589 39 H 13.615424 12.078740 10.215261 9.441008 10.381798 40 H 12.469122 11.495834 9.143098 8.436129 8.970892 41 H 10.032744 9.047150 6.716794 5.958871 6.533223 42 H 3.746873 3.333255 1.087786 2.178522 2.831398 43 H 4.105023 2.764636 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550266 4.681531 4.983480 4.277887 3.001276 22 C 4.499428 5.668285 6.090055 5.495140 4.297147 23 C 6.443195 7.635184 8.235439 7.801277 6.666258 24 C 6.553248 7.636425 8.005607 7.403468 6.311222 25 C 7.860221 8.854376 9.104693 8.441461 7.427978 26 C 8.978329 10.009237 10.353815 9.760588 8.737773 27 C 10.205549 11.173586 11.427896 10.790334 9.824647 28 C 10.446726 11.313350 11.397393 10.665449 9.782506 29 C 9.509888 10.311995 10.280981 9.477357 8.637390 30 C 8.183790 9.042982 9.079381 8.294392 7.385510 31 C 11.806983 12.625742 12.649020 11.897223 11.067117 32 H 5.022114 5.272444 5.523144 5.428469 5.117007 33 H 4.326246 5.477277 6.377121 6.268986 5.258834 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946861 4.857368 4.848419 3.904711 2.692647 37 H 7.301906 8.500495 9.179660 8.816042 7.695278 38 H 9.019737 10.119231 10.601672 10.097639 9.031253 39 H 11.084619 12.077067 12.392231 11.797607 10.820249 40 H 9.928231 10.632627 10.461596 9.593119 8.845367 41 H 7.522252 8.312635 8.234779 7.375740 6.507113 42 H 4.065630 5.020495 5.102968 4.185154 2.930853 43 H 4.462660 5.698560 6.162834 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024282 4.730813 3.021041 2.508250 1.401755 27 C 7.223747 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611467 7.815763 9.848597 10.014799 11.360899 33 H 4.654286 5.271897 6.597171 7.208428 8.652663 34 H 3.878827 4.603221 6.249948 6.590164 7.960374 35 H 6.020009 7.085663 9.179953 8.917695 9.956061 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944414 38 H 6.207288 4.846023 2.715231 2.748224 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958050 6.194995 5.919819 4.625517 3.406404 41 H 4.481411 3.781445 4.074439 2.669591 2.150301 42 H 2.694811 3.884986 6.083960 5.895809 7.091512 43 H 2.764605 3.471919 5.188674 5.366905 6.681528 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493214 13.745542 13.970167 12.973705 11.643834 33 H 9.498325 10.850273 11.413182 10.727723 9.359775 34 H 8.962862 10.244979 10.626648 9.803697 8.458292 35 H 11.201264 12.229931 12.146656 11.013612 9.866347 36 H 6.255071 7.328269 7.317881 6.226176 4.926139 37 H 2.887111 4.220865 5.270231 5.310325 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293039 9.444493 9.556887 8.540186 7.252711 43 H 7.687561 8.938790 9.299984 8.493727 7.168756 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831571 4.165781 0.000000 34 H 12.013455 5.238510 3.875917 0.000000 35 H 13.355184 6.164713 7.358841 4.263576 0.000000 36 H 8.635705 6.801077 5.435291 4.512453 5.832544 37 H 6.602010 10.685022 7.203400 6.999342 10.109019 38 H 4.578053 12.489515 9.224495 8.874870 11.477272 39 H 2.673838 14.627108 11.563646 11.055490 13.195528 40 H 2.675626 13.320264 11.360271 10.322465 11.136348 41 H 4.595024 10.901833 8.938368 7.911458 9.008099 42 H 10.880664 4.589690 3.830944 4.538119 6.141065 43 H 10.674818 5.132827 2.758065 4.520772 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610432 2.214428 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550365 6.335738 4.961985 4.307489 0.000000 41 H 4.118321 4.806588 4.304357 4.960330 2.477900 42 H 2.674484 7.057106 8.464477 10.375945 8.880130 43 H 3.312613 6.016226 7.647939 9.758759 9.028036 41 42 43 41 H 0.000000 42 H 6.517071 0.000000 43 H 6.661461 1.782106 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): 0.3149039 0.0583592 0.0551951 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 2801.6001114292 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000019 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2308 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1738. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000000013 -0.000000176 2 9 -0.000001399 0.000000848 0.000000588 3 9 0.000000118 -0.000000136 -0.000000116 4 8 -0.000000907 -0.000000079 -0.000000187 5 1 -0.000000925 0.000000181 0.000000015 6 7 -0.000001676 -0.000000565 -0.000000805 7 7 -0.000000912 -0.000000518 -0.000000657 8 7 -0.000000939 -0.000000525 -0.000000633 9 7 0.000000513 0.000000027 -0.000000015 10 7 0.000002607 0.000000219 0.000000631 11 6 -0.000001373 -0.000000571 -0.000000731 12 6 -0.000001386 -0.000000557 -0.000000763 13 6 -0.000000524 -0.000000482 -0.000000525 14 6 -0.000000568 -0.000000056 -0.000000122 15 6 -0.000000595 0.000000214 -0.000000013 16 6 -0.000000883 0.000000418 0.000000308 17 6 -0.000000977 0.000000665 0.000000441 18 6 -0.000000612 0.000000671 0.000000513 19 6 -0.000000233 0.000000267 0.000000350 20 6 -0.000000225 0.000000136 0.000000131 21 6 -0.000000038 -0.000000096 -0.000000072 22 6 0.000000060 0.000000003 -0.000000095 23 6 0.000000060 -0.000000059 0.000000036 24 6 0.000000465 0.000000074 0.000000165 25 6 0.000000942 0.000000082 0.000000228 26 6 0.000000964 0.000000058 0.000000250 27 6 0.000001386 0.000000182 0.000000339 28 6 0.000001799 0.000000169 0.000000464 29 6 0.000001778 0.000000079 0.000000467 30 6 0.000001353 0.000000125 0.000000323 31 6 0.000002284 0.000000129 0.000000388 32 1 -0.000001489 -0.000000570 -0.000000772 33 1 -0.000001477 -0.000000533 -0.000000753 34 1 -0.000001240 0.000000405 0.000000178 35 1 -0.000000672 0.000000844 0.000000688 36 1 0.000000266 -0.000000131 -0.000000031 37 1 -0.000000024 -0.000000038 0.000000059 38 1 0.000000667 0.000000013 0.000000130 39 1 0.000001423 0.000000103 0.000000311 40 1 0.000002111 0.000000150 0.000000474 41 1 0.000001342 0.000000091 0.000000292 42 1 -0.000000224 -0.000000569 -0.000000579 43 1 -0.000000493 -0.000000654 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 Trust test= 0.00D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00335 0.00503 0.00608 0.01013 Eigenvalues --- 0.01170 0.01464 0.01513 0.01701 0.01785 Eigenvalues --- 0.01800 0.01825 0.01876 0.02041 0.02064 Eigenvalues --- 0.02070 0.02118 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02180 0.02201 0.02208 0.02222 Eigenvalues --- 0.02297 0.02350 0.02407 0.02474 0.02502 Eigenvalues --- 0.02531 0.03719 0.04719 0.04929 0.05390 Eigenvalues --- 0.05513 0.06241 0.06666 0.07218 0.07381 Eigenvalues --- 0.07669 0.08459 0.09421 0.11323 0.12762 Eigenvalues --- 0.14911 0.15666 0.15854 0.15914 0.15952 Eigenvalues --- 0.15998 0.16006 0.16010 0.16023 0.16109 Eigenvalues --- 0.16216 0.16261 0.18682 0.21061 0.22026 Eigenvalues --- 0.22512 0.22967 0.23177 0.23585 0.23735 Eigenvalues --- 0.23905 0.24020 0.24203 0.24739 0.25021 Eigenvalues --- 0.25128 0.25241 0.25375 0.25808 0.26221 Eigenvalues --- 0.27453 0.28250 0.31916 0.33064 0.34203 Eigenvalues --- 0.34418 0.34692 0.34977 0.35222 0.35320 Eigenvalues --- 0.35356 0.35379 0.35447 0.35541 0.35793 Eigenvalues --- 0.35857 0.35943 0.36437 0.36561 0.39632 Eigenvalues --- 0.40039 0.40791 0.41148 0.41682 0.42378 Eigenvalues --- 0.42942 0.43561 0.44778 0.45555 0.45730 Eigenvalues --- 0.46528 0.46667 0.46781 0.47262 0.48849 Eigenvalues --- 0.49055 0.50315 0.51462 0.51799 0.52169 Eigenvalues --- 0.53651 0.54190 0.54287 0.55616 0.57282 Eigenvalues --- 0.59775 0.65637 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.22250112D-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: 0.15358 0.84642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 0.00000 -0.00000 3.34953 R2 3.18095 0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.019593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190568 5.354166 7.722183 2 9 0 -0.344537 7.429228 1.436085 3 9 0 2.935144 10.161296 4.811865 4 8 0 2.705766 5.928617 5.037236 5 1 0 1.759431 5.737542 4.980963 6 7 0 5.192624 6.072526 1.650567 7 7 0 4.919229 8.139517 2.530339 8 7 0 4.746434 7.191433 3.479222 9 7 0 1.871144 7.726691 8.747188 10 7 0 -0.084949 9.145675 15.957154 11 6 0 5.184561 7.417920 1.456254 12 6 0 4.908882 5.969392 2.936608 13 6 0 4.399118 7.547559 4.832571 14 6 0 2.894345 7.321017 5.129448 15 6 0 2.003150 8.103146 4.109644 16 6 0 1.188484 7.401963 3.214679 17 6 0 0.434624 8.117159 2.295497 18 6 0 0.418932 9.513298 2.278945 19 6 0 1.253180 10.205697 3.141526 20 6 0 2.035445 9.495666 4.013360 21 6 0 2.541221 7.843405 6.467311 22 6 0 2.191489 7.121869 7.591936 23 6 0 1.765999 5.502241 9.344302 24 6 0 1.638472 6.848956 9.729027 25 6 0 1.271439 7.318931 11.074022 26 6 0 1.087528 6.426577 12.139291 27 6 0 0.738648 6.891999 13.397541 28 6 0 0.569112 8.267480 13.607046 29 6 0 0.752808 9.169276 12.548746 30 6 0 1.101084 8.693372 11.295465 31 6 0 0.208527 8.751650 14.903256 32 1 0 5.386017 7.880507 0.499292 33 1 0 4.813244 5.058812 3.509890 34 1 0 1.163152 6.319369 3.177397 35 1 0 -0.289620 10.011608 1.616977 36 1 0 2.550909 8.921256 6.593030 37 1 0 1.619753 4.619167 9.951731 38 1 0 1.218864 5.359187 11.999986 39 1 0 0.598431 6.196756 14.217764 40 1 0 0.621504 10.233090 12.713791 41 1 0 1.244354 9.382833 10.471224 42 1 0 4.654207 8.595582 4.973481 43 1 0 4.976285 6.932570 5.527159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088559 0.000000 3 F 5.668584 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801276 4.455855 4.580447 0.967070 0.000000 6 N 6.811234 5.704980 5.639864 4.204129 4.794847 7 N 6.492998 5.423019 3.637245 4.008994 4.664693 8 N 5.283060 5.490805 3.725157 2.861195 3.645711 9 N 2.604140 7.645257 4.748280 4.206354 4.260710 10 N 9.347099 14.624467 11.591803 11.721013 11.640184 11 C 7.244649 5.529147 4.883249 4.602812 5.194108 12 C 5.538002 5.655184 4.998429 3.044343 3.761938 13 C 4.247179 5.835442 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543397 3.621287 2.365947 2.466308 2.532721 16 C 5.051261 2.348253 3.635346 2.791883 2.493198 17 C 6.337696 1.348677 4.094289 4.179107 3.824842 18 C 7.075727 2.374163 3.628623 5.068305 4.832616 19 C 6.737838 3.629051 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814842 2.875464 2.395538 2.693527 22 C 1.772495 6.664863 4.185682 2.866152 2.986673 23 C 1.683287 8.408778 6.604292 4.428970 4.369684 24 C 2.562544 8.546457 6.068891 4.898882 4.877908 25 C 3.992483 9.773095 7.075419 6.358699 6.313818 26 C 4.677351 10.845034 8.429293 7.301086 7.222735 27 C 6.056624 12.022410 9.445990 8.642474 8.556492 28 C 6.763736 12.233958 9.302680 9.136587 9.067898 29 C 6.318064 11.301468 8.099754 8.410631 8.370271 30 C 5.010551 10.044663 6.896060 7.027397 7.003092 31 C 8.187746 13.543241 10.547877 10.561443 10.485326 32 H 8.292373 5.824130 5.459585 5.620192 6.150593 33 H 4.970822 6.043363 5.590862 2.744232 3.456949 34 H 4.758391 2.556772 4.535619 2.447723 1.986686 35 H 8.069488 2.589290 4.541895 6.110754 5.812284 36 H 3.758851 6.099496 2.204061 3.376443 3.655302 37 H 2.415976 9.179930 7.672266 5.200610 5.096942 38 H 4.386779 10.877743 8.813339 7.142480 7.049968 39 H 6.740729 12.875539 10.471329 9.423102 9.320799 40 H 7.154161 11.661113 8.233986 9.044454 9.016733 41 H 4.968169 9.379493 5.957610 6.602693 6.610327 42 H 4.912398 6.233859 2.330828 3.303512 4.067945 43 H 3.881973 6.730135 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025385 0.000000 10 N 15.555560 14.364314 13.522577 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525108 12 C 1.321002 2.207850 1.346924 6.788137 14.302508 13 C 3.595904 2.433352 1.441876 4.663365 12.100297 14 C 4.352406 3.394918 2.484004 3.781475 11.377379 15 C 4.510347 3.316482 2.958760 4.654670 12.075202 16 C 4.499666 3.864035 3.573978 5.583917 12.924118 17 C 5.218719 4.490806 4.566167 6.621207 13.710166 18 C 5.917931 4.712022 5.055590 6.865789 13.692422 19 C 5.901295 4.252360 4.626299 6.160421 12.928826 20 C 5.221921 3.514926 3.597812 5.056224 12.135599 21 C 5.776415 4.608943 3.770505 2.379173 9.932260 22 C 6.738531 5.839173 4.842210 1.342773 8.902518 23 C 8.441596 7.957900 6.792314 2.305598 7.773701 24 C 8.859817 8.015612 6.988332 1.337372 6.858182 25 C 10.282545 9.325999 8.353013 2.437226 5.387185 26 C 11.269007 10.485613 9.432360 3.716277 4.831590 27 C 12.589712 11.710237 10.701638 4.858502 3.508416 28 C 13.005848 11.900981 11.008211 5.060233 2.592687 29 C 12.168490 10.898989 10.105305 4.217057 3.509934 30 C 10.799704 9.576661 8.754317 2.832169 4.831417 31 C 14.410160 13.253472 12.390942 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446204 33 H 2.151424 3.234423 2.133888 6.572886 13.986748 34 H 4.316108 4.223711 3.700203 5.788297 13.147925 35 H 6.750740 5.609908 6.064914 7.792923 14.367755 36 H 6.286642 4.767129 4.184306 2.555281 9.730618 37 H 9.153524 8.851919 7.634531 3.342279 7.711055 38 H 11.109010 10.540263 9.402356 4.075689 5.629973 39 H 13.381199 12.611087 11.554722 5.821314 3.491219 40 H 12.672820 11.249720 10.561439 4.855675 3.492985 41 H 10.215232 8.837884 8.121261 2.471431 5.649665 42 H 4.206836 2.499436 2.052548 4.768781 11.975110 43 H 3.976738 3.231239 2.076990 4.543250 11.802487 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329762 3.270138 1.550420 0.000000 15 C 4.198976 3.791069 2.563585 1.563955 0.000000 16 C 4.365885 3.996367 3.598187 2.565708 1.398679 17 C 4.873928 5.004289 4.741140 3.836059 2.398250 18 C 5.270546 5.757729 5.121232 4.365677 2.801738 19 C 5.105644 5.599324 4.452219 3.868673 2.433192 20 C 4.557714 4.674467 3.170675 2.590842 1.396218 21 C 5.681459 4.645816 2.492325 1.479007 2.432196 22 C 6.833208 5.512215 3.559345 2.568562 3.622807 23 C 8.807820 7.152237 5.610023 4.727166 5.850008 24 C 9.018717 7.589874 5.664318 4.791261 5.769181 25 C 10.383823 9.014974 6.985010 6.162125 7.046485 26 C 11.484587 9.975027 8.100087 7.294005 8.253755 27 C 12.752924 11.299256 9.337426 8.555258 9.451501 28 C 13.025586 11.746194 9.600972 8.841502 9.606462 29 C 12.072741 10.950133 8.687054 7.940291 8.597582 30 C 10.729010 9.580704 7.345674 6.566499 7.266231 31 C 14.400056 13.154276 10.974042 10.236584 10.960989 32 H 1.081826 3.133772 4.456695 5.287704 4.952576 33 H 3.149712 1.080257 2.848656 3.379751 4.186204 34 H 4.510086 3.769742 3.836604 2.794786 2.180950 35 H 6.059679 6.716052 6.196438 5.451088 3.887468 36 H 5.965117 5.257658 2.898644 2.195629 2.671432 37 H 9.628812 7.864696 6.519675 5.672653 6.812861 38 H 11.451437 9.804765 8.140935 7.338957 8.390584 39 H 13.615431 12.078749 10.215270 9.441009 10.381794 40 H 12.469115 11.495828 9.143090 8.436127 8.970894 41 H 10.032736 9.047142 6.716783 5.958869 6.533227 42 H 3.746873 3.333255 1.087786 2.178522 2.831398 43 H 4.105023 2.764636 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550266 4.681531 4.983480 4.277887 3.001276 22 C 4.499428 5.668284 6.090055 5.495140 4.297147 23 C 6.443194 7.635182 8.235438 7.801276 6.666258 24 C 6.553246 7.636423 8.005606 7.403467 6.311221 25 C 7.860219 8.854373 9.104691 8.441460 7.427976 26 C 8.978323 10.009228 10.353806 9.760582 8.737770 27 C 10.205542 11.173577 11.427887 10.790328 9.824644 28 C 10.446724 11.313348 11.397390 10.665446 9.782504 29 C 9.509891 10.311998 10.280984 9.477358 8.637390 30 C 8.183794 9.042987 9.079386 8.294394 7.385510 31 C 11.806981 12.625739 12.649016 11.897220 11.067115 32 H 5.022113 5.272443 5.523143 5.428467 5.117006 33 H 4.326244 5.477276 6.377119 6.268984 5.258833 34 H 1.083531 2.130856 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946861 4.857369 4.848419 3.904711 2.692647 37 H 7.301905 8.500494 9.179659 8.816041 7.695278 38 H 9.019727 10.119217 10.601659 10.097630 9.031249 39 H 11.084609 12.077054 12.392218 11.797599 10.820244 40 H 9.928237 10.632636 10.461604 9.593124 8.845368 41 H 7.522261 8.312647 8.234790 7.375747 6.507116 42 H 4.065631 5.020495 5.102968 4.185154 2.930853 43 H 4.462660 5.698560 6.162834 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789340 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748788 6.624677 5.695404 4.224394 32 H 6.611467 7.815763 9.848598 10.014800 11.360900 33 H 4.654286 5.271898 6.597173 7.208430 8.652665 34 H 3.878827 4.603220 6.249947 6.590163 7.960373 35 H 6.020009 7.085663 9.179951 8.917693 9.956059 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207291 4.846024 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481408 3.781444 4.074440 2.669591 2.150301 42 H 2.694811 3.884986 6.083961 5.895810 7.091513 43 H 2.764605 3.471920 5.188676 5.366907 6.681531 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493219 13.745546 13.970167 12.973701 11.643830 33 H 9.498332 10.850279 11.413184 10.727720 9.359773 34 H 8.962855 10.244972 10.626646 9.803700 8.458296 35 H 11.201253 12.229921 12.146652 11.013616 9.866353 36 H 6.255072 7.328270 7.317880 6.226173 4.926136 37 H 2.887112 4.220867 5.270233 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293046 9.444500 9.556887 8.540180 7.252705 43 H 7.687572 8.938799 9.299986 8.493721 7.168749 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831573 4.165781 0.000000 34 H 12.013454 5.238510 3.875916 0.000000 35 H 13.355180 6.164712 7.358839 4.263576 0.000000 36 H 8.635704 6.801077 5.435291 4.512453 5.832544 37 H 6.602012 10.685022 7.203402 6.999341 10.109018 38 H 4.578052 12.489523 9.224507 8.874859 11.477256 39 H 2.673838 14.627115 11.563655 11.055480 13.195513 40 H 2.675626 13.320257 11.360266 10.322471 11.136358 41 H 4.595024 10.901825 8.938361 7.911467 9.008114 42 H 10.880664 4.589690 3.830944 4.538119 6.141065 43 H 10.674819 5.132827 2.758066 4.520772 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610435 2.214427 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550361 6.335740 4.961985 4.307489 0.000000 41 H 4.118316 4.806590 4.304358 4.960330 2.477900 42 H 2.674484 7.057107 8.464491 10.375955 8.880120 43 H 3.312613 6.016227 7.647957 9.758773 9.028025 41 42 43 41 H 0.000000 42 H 6.517057 0.000000 43 H 6.661447 1.782106 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): 0.3149038 0.0583592 0.0551952 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 2801.6001523406 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000019 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1713 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2385 1527. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000377 -0.000000039 -0.000000073 2 9 -0.000001374 0.000000865 0.000000607 3 9 0.000000132 -0.000000125 -0.000000099 4 8 -0.000000874 -0.000000083 -0.000000206 5 1 -0.000000954 0.000000185 0.000000021 6 7 -0.000001668 -0.000000573 -0.000000812 7 7 -0.000000913 -0.000000538 -0.000000641 8 7 -0.000000947 -0.000000534 -0.000000641 9 7 0.000000494 -0.000000019 0.000000081 10 7 0.000002609 0.000000212 0.000000611 11 6 -0.000001375 -0.000000550 -0.000000741 12 6 -0.000001394 -0.000000532 -0.000000740 13 6 -0.000000518 -0.000000493 -0.000000545 14 6 -0.000000514 -0.000000092 -0.000000159 15 6 -0.000000535 0.000000142 0.000000079 16 6 -0.000000945 0.000000401 0.000000230 17 6 -0.000001011 0.000000614 0.000000421 18 6 -0.000000651 0.000000563 0.000000475 19 6 -0.000000232 0.000000497 0.000000347 20 6 -0.000000194 0.000000122 0.000000148 21 6 -0.000000054 -0.000000093 -0.000000075 22 6 0.000000047 -0.000000011 -0.000000033 23 6 0.000000063 0.000000006 -0.000000015 24 6 0.000000482 0.000000032 0.000000102 25 6 0.000000954 0.000000058 0.000000196 26 6 0.000000982 0.000000071 0.000000212 27 6 0.000001405 0.000000132 0.000000320 28 6 0.000001810 0.000000140 0.000000416 29 6 0.000001776 0.000000118 0.000000422 30 6 0.000001348 0.000000095 0.000000307 31 6 0.000002253 0.000000176 0.000000510 32 1 -0.000001487 -0.000000571 -0.000000779 33 1 -0.000001481 -0.000000540 -0.000000750 34 1 -0.000001239 0.000000402 0.000000190 35 1 -0.000000679 0.000000854 0.000000685 36 1 0.000000266 -0.000000095 -0.000000038 37 1 -0.000000012 0.000000023 0.000000015 38 1 0.000000676 0.000000034 0.000000138 39 1 0.000001432 0.000000106 0.000000326 40 1 0.000002092 0.000000160 0.000000481 41 1 0.000001328 0.000000092 0.000000293 42 1 -0.000000224 -0.000000557 -0.000000575 43 1 -0.000000498 -0.000000656 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000734 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 0.000000012 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= -9.09D-13 DEPred=-4.02D-12 R= 2.26D-01 Trust test= 2.26D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00321 0.00503 0.00590 0.00998 Eigenvalues --- 0.01179 0.01466 0.01516 0.01695 0.01788 Eigenvalues --- 0.01803 0.01843 0.01867 0.02034 0.02064 Eigenvalues --- 0.02069 0.02115 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02175 0.02200 0.02207 0.02215 Eigenvalues --- 0.02295 0.02354 0.02408 0.02476 0.02502 Eigenvalues --- 0.02534 0.03713 0.04727 0.04920 0.05394 Eigenvalues --- 0.05519 0.06238 0.06664 0.07177 0.07378 Eigenvalues --- 0.07652 0.08459 0.09403 0.11275 0.12739 Eigenvalues --- 0.14741 0.15678 0.15853 0.15921 0.15944 Eigenvalues --- 0.15997 0.16006 0.16010 0.16024 0.16101 Eigenvalues --- 0.16217 0.16289 0.18631 0.21131 0.22024 Eigenvalues --- 0.22518 0.22973 0.23140 0.23597 0.23735 Eigenvalues --- 0.23909 0.24029 0.24198 0.24742 0.25031 Eigenvalues --- 0.25128 0.25246 0.25379 0.25805 0.26210 Eigenvalues --- 0.27434 0.28252 0.31853 0.33024 0.34290 Eigenvalues --- 0.34419 0.34696 0.34977 0.35223 0.35323 Eigenvalues --- 0.35355 0.35381 0.35446 0.35542 0.35801 Eigenvalues --- 0.35854 0.35945 0.36462 0.36620 0.39646 Eigenvalues --- 0.40110 0.40889 0.41261 0.41666 0.42376 Eigenvalues --- 0.42892 0.43449 0.44708 0.45548 0.45742 Eigenvalues --- 0.46536 0.46667 0.46785 0.47323 0.48825 Eigenvalues --- 0.49007 0.50224 0.51482 0.51840 0.52177 Eigenvalues --- 0.53603 0.54119 0.54291 0.55691 0.57362 Eigenvalues --- 0.59776 0.65722 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.25805479D-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: 0.68770 0.31230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 0.00000 0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 0.00000 -0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 -0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 -0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 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D58 0.06818 -0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D60 -0.05230 -0.00000 -0.00000 0.00000 0.00000 -0.05230 D61 0.05265 0.00000 -0.00000 0.00000 0.00000 0.05265 D62 -3.13871 0.00000 -0.00000 0.00000 0.00000 -3.13871 D63 -3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08323 0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 -0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 -0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 -0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 -0.00000 0.00000 0.00000 3.05152 D69 3.06432 -0.00000 0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 0.00000 0.00000 -0.03874 D71 0.07762 0.00000 -0.00000 -0.00000 -0.00000 0.07761 D72 -3.12271 -0.00000 -0.00000 -0.00000 -0.00000 -3.12272 D73 -3.06791 0.00000 -0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.559697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190562 5.354167 7.722182 2 9 0 -0.344526 7.429230 1.436068 3 9 0 2.935137 10.161297 4.811867 4 8 0 2.705758 5.928618 5.037235 5 1 0 1.759423 5.737544 4.980960 6 7 0 5.192626 6.072523 1.650574 7 7 0 4.919232 8.139515 2.530344 8 7 0 4.746432 7.191432 3.479227 9 7 0 1.871138 7.726692 8.747188 10 7 0 -0.084935 9.145672 15.957160 11 6 0 5.184566 7.417917 1.456261 12 6 0 4.908880 5.969390 2.936614 13 6 0 4.399112 7.547559 4.832575 14 6 0 2.894337 7.321018 5.129448 15 6 0 2.003147 8.103148 4.109641 16 6 0 1.188485 7.401965 3.214671 17 6 0 0.434630 8.117161 2.295485 18 6 0 0.418939 9.513300 2.278933 19 6 0 1.253182 10.205698 3.141519 20 6 0 2.035443 9.495668 4.013356 21 6 0 2.541212 7.843406 6.467310 22 6 0 2.191481 7.121870 7.591935 23 6 0 1.765996 5.502241 9.344302 24 6 0 1.638468 6.848956 9.729027 25 6 0 1.271439 7.318930 11.074023 26 6 0 1.087538 6.426577 12.139295 27 6 0 0.738662 6.891998 13.397545 28 6 0 0.569119 8.267478 13.607050 29 6 0 0.752804 9.169275 12.548748 30 6 0 1.101076 8.693371 11.295466 31 6 0 0.208537 8.751647 14.903261 32 1 0 5.386027 7.880504 0.499299 33 1 0 4.813238 5.058811 3.509896 34 1 0 1.163155 6.319371 3.177388 35 1 0 -0.289609 10.011610 1.616961 36 1 0 2.550899 8.921257 6.593029 37 1 0 1.619751 4.619168 9.951732 38 1 0 1.218881 5.359187 11.999990 39 1 0 0.598454 6.196755 14.217770 40 1 0 0.621494 10.233088 12.713792 41 1 0 1.244339 9.382832 10.471223 42 1 0 4.654201 8.595582 4.973486 43 1 0 4.976277 6.932570 5.527165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088567 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801278 4.455857 4.580446 0.967070 0.000000 6 N 6.811230 5.704974 5.639867 4.204129 4.794848 7 N 6.492995 5.423015 3.637249 4.008994 4.664694 8 N 5.283056 5.490801 3.725160 2.861195 3.645712 9 N 2.604140 7.645268 4.748279 4.206354 4.260711 10 N 9.347099 14.624488 11.591802 11.721013 11.640187 11 C 7.244647 5.529141 4.883253 4.602813 5.194109 12 C 5.537998 5.655178 4.998431 3.044342 3.761939 13 C 4.247175 5.835440 2.995878 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543399 3.621287 2.365947 2.466308 2.532722 16 C 5.051266 2.348253 3.635346 2.791882 2.493200 17 C 6.337703 1.348677 4.094289 4.179107 3.824844 18 C 7.075733 2.374163 3.628623 5.068305 4.832617 19 C 6.737842 3.629051 2.370866 4.898687 4.858418 20 C 5.561608 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814845 2.875463 2.395538 2.693527 22 C 1.772495 6.664871 4.185681 2.866151 2.986674 23 C 1.683287 8.408790 6.604291 4.428970 4.369686 24 C 2.562544 8.546470 6.068890 4.898882 4.877910 25 C 3.992483 9.773110 7.075418 6.358699 6.313820 26 C 4.677351 10.845053 8.429292 7.301085 7.222738 27 C 6.056623 12.022431 9.445988 8.642474 8.556496 28 C 6.763736 12.233977 9.302679 9.136587 9.067900 29 C 6.318064 11.301484 8.099754 8.410631 8.370273 30 C 5.010551 10.044677 6.896060 7.027397 7.003093 31 C 8.187746 13.543262 10.547877 10.561443 10.485329 32 H 8.292371 5.824124 5.459590 5.620193 6.150595 33 H 4.970817 6.043358 5.590864 2.744231 3.456948 34 H 4.758396 2.556772 4.535619 2.447722 1.986688 35 H 8.069495 2.589290 4.541896 6.110754 5.812285 36 H 3.758851 6.099498 2.204059 3.376443 3.655302 37 H 2.415976 9.179943 7.672265 5.200610 5.096944 38 H 4.386779 10.877764 8.813337 7.142479 7.049973 39 H 6.740729 12.875562 10.471328 9.423102 9.320803 40 H 7.154161 11.661127 8.233986 9.044454 9.016734 41 H 4.968169 9.379503 5.957610 6.602694 6.610327 42 H 4.912395 6.233857 2.330830 3.303512 4.067945 43 H 3.881967 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936170 6.025382 0.000000 10 N 15.555555 14.364310 13.522572 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525104 12 C 1.321002 2.207850 1.346924 6.788134 14.302502 13 C 3.595904 2.433352 1.441876 4.663362 12.100291 14 C 4.352406 3.394919 2.484004 3.781475 11.377379 15 C 4.510347 3.316482 2.958760 4.654674 12.075208 16 C 4.499662 3.864033 3.573975 5.583924 12.924130 17 C 5.218715 4.490803 4.566164 6.621216 13.710184 18 C 5.917928 4.712020 5.055588 6.865798 13.692441 19 C 5.901294 4.252360 4.626299 6.160428 12.928838 20 C 5.221922 3.514928 3.597813 5.056227 12.135606 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738529 5.839172 4.842208 1.342773 8.902518 23 C 8.441592 7.957897 6.792309 2.305598 7.773701 24 C 8.859814 8.015609 6.988328 1.337372 6.858181 25 C 10.282541 9.325996 8.353009 2.437226 5.387184 26 C 11.269000 10.485607 9.432353 3.716277 4.831590 27 C 12.589705 11.710232 10.701632 4.858502 3.508416 28 C 13.005844 11.900977 11.008207 5.060233 2.592687 29 C 12.168488 10.898988 10.105302 4.217057 3.509934 30 C 10.799702 9.576660 8.754315 2.832169 4.831417 31 C 14.410155 13.253468 12.390937 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572882 13.986740 34 H 4.316102 4.223708 3.700199 5.788304 13.147938 35 H 6.750736 5.609905 6.064911 7.792934 14.367778 36 H 6.286643 4.767130 4.184307 2.555281 9.730618 37 H 9.153518 8.851916 7.634526 3.342279 7.711054 38 H 11.109001 10.540256 9.402347 4.075688 5.629973 39 H 13.381191 12.611081 11.554714 5.821314 3.491219 40 H 12.672820 11.249721 10.561438 4.855675 3.492985 41 H 10.215232 8.837886 8.121262 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768778 11.975104 43 H 3.976738 3.231239 2.076990 4.543244 11.802477 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270138 1.550420 0.000000 15 C 4.198976 3.791068 2.563584 1.563955 0.000000 16 C 4.365882 3.996363 3.598185 2.565707 1.398679 17 C 4.873924 5.004285 4.741138 3.836059 2.398250 18 C 5.270543 5.757726 5.121231 4.365677 2.801738 19 C 5.105644 5.599323 4.452219 3.868673 2.433192 20 C 4.557715 4.674468 3.170675 2.590842 1.396218 21 C 5.681460 4.645816 2.492324 1.479007 2.432198 22 C 6.833206 5.512212 3.559342 2.568562 3.622810 23 C 8.807817 7.152231 5.610018 4.727166 5.850011 24 C 9.018714 7.589869 5.664314 4.791261 5.769185 25 C 10.383820 9.014969 6.985005 6.162124 7.046490 26 C 11.484582 9.975019 8.100079 7.294004 8.253761 27 C 12.752919 11.299248 9.337418 8.555257 9.451507 28 C 13.025582 11.746188 9.600966 8.841502 9.606468 29 C 12.072740 10.950130 8.687051 7.940291 8.597588 30 C 10.729009 9.580702 7.345671 6.566499 7.266235 31 C 14.400053 13.154270 10.974036 10.236583 10.960995 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379750 4.186203 34 H 4.510082 3.769737 3.836601 2.794786 2.180949 35 H 6.059675 6.716048 6.196437 5.451088 3.887468 36 H 5.965118 5.257658 2.898645 2.195629 2.671433 37 H 9.628808 7.864690 6.519669 5.672652 6.812866 38 H 11.451430 9.804755 8.140926 7.338956 8.390590 39 H 13.615425 12.078740 10.215261 9.441009 10.381800 40 H 12.469116 11.495826 9.143088 8.436127 8.970900 41 H 10.032738 9.047142 6.716783 5.958870 6.533231 42 H 3.746873 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764636 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550268 4.681534 4.983482 4.277889 3.001277 22 C 4.499433 5.668290 6.090061 5.495144 4.297149 23 C 6.443201 7.635192 8.235448 7.801282 6.666261 24 C 6.553255 7.636434 8.005616 7.403474 6.311225 25 C 7.860229 8.854386 9.104704 8.441469 7.427981 26 C 8.978334 10.009244 10.353822 9.760593 8.737775 27 C 10.205555 11.173594 11.427904 10.790339 9.824650 28 C 10.446735 11.313363 11.397406 10.665457 9.782510 29 C 9.509900 10.312012 10.280998 9.477368 8.637396 30 C 8.183802 9.042999 9.079398 8.294403 7.385515 31 C 11.806993 12.625756 12.649034 11.897232 11.067121 32 H 5.022111 5.272440 5.523141 5.428468 5.117008 33 H 4.326240 5.477272 6.377116 6.268983 5.258832 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946863 4.857371 4.848422 3.904713 2.692648 37 H 7.301913 8.500505 9.179669 8.816048 7.695281 38 H 9.019739 10.119233 10.601675 10.097641 9.031254 39 H 11.084623 12.077073 12.392237 11.797612 10.820250 40 H 9.928245 10.632648 10.461617 9.593133 8.845373 41 H 7.522267 8.312656 8.234800 7.375754 6.507120 42 H 4.065629 5.020493 5.102966 4.185153 2.930853 43 H 4.462659 5.698558 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402550 31 C 8.799519 7.748788 6.624677 5.695404 4.224393 32 H 6.611468 7.815762 9.848595 10.014798 11.360898 33 H 4.654285 5.271894 6.597166 7.208424 8.652659 34 H 3.878829 4.603226 6.249955 6.590171 7.960382 35 H 6.020012 7.085670 9.179963 8.917706 9.956075 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207289 4.846024 2.715231 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481409 3.781445 4.074440 2.669591 2.150301 42 H 2.694811 3.884983 6.083956 5.895806 7.091508 43 H 2.764604 3.471916 5.188668 5.366899 6.681522 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493215 13.745541 13.970164 12.973701 11.643830 33 H 9.498323 10.850270 11.413177 10.727716 9.359769 34 H 8.962867 10.244985 10.626657 9.803709 8.458304 35 H 11.201273 12.229942 12.146672 11.013634 9.866368 36 H 6.255071 7.328270 7.317880 6.226174 4.926137 37 H 2.887111 4.220866 5.270232 5.310326 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293038 9.444492 9.556881 8.540177 7.252702 43 H 7.687560 8.938787 9.299976 8.493715 7.168744 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831566 4.165781 0.000000 34 H 12.013465 5.238506 3.875910 0.000000 35 H 13.355202 6.164708 7.358836 4.263576 0.000000 36 H 8.635704 6.801079 5.435290 4.512455 5.832548 37 H 6.602011 10.685019 7.203394 6.999350 10.109030 38 H 4.578052 12.489517 9.224496 8.874872 11.477276 39 H 2.673838 14.627109 11.563645 11.055494 13.195536 40 H 2.675626 13.320258 11.360263 10.322479 11.136374 41 H 4.595024 10.901827 8.938360 7.911473 9.008125 42 H 10.880658 4.589690 3.830945 4.538117 6.141063 43 H 10.674809 5.132827 2.758066 4.520770 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610434 2.214427 0.000000 39 H 8.328963 4.661643 2.450510 0.000000 40 H 6.550362 6.335740 4.961985 4.307489 0.000000 41 H 4.118317 4.806589 4.304357 4.960330 2.477900 42 H 2.674484 7.057102 8.464481 10.375946 8.880118 43 H 3.312612 6.016218 7.647942 9.758759 9.028021 41 42 43 41 H 0.000000 42 H 6.517058 0.000000 43 H 6.661445 1.782106 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): 0.3149042 0.0583592 0.0551951 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 2801.6000440535 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2171 1840. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000417 -0.000000029 0.000000044 2 9 -0.000001374 0.000000857 0.000000599 3 9 0.000000151 -0.000000091 -0.000000075 4 8 -0.000000916 -0.000000082 -0.000000203 5 1 -0.000000922 0.000000187 0.000000022 6 7 -0.000001674 -0.000000594 -0.000000785 7 7 -0.000000910 -0.000000520 -0.000000661 8 7 -0.000000951 -0.000000557 -0.000000668 9 7 0.000000481 -0.000000146 0.000000065 10 7 0.000002605 0.000000216 0.000000618 11 6 -0.000001386 -0.000000508 -0.000000736 12 6 -0.000001388 -0.000000555 -0.000000724 13 6 -0.000000521 -0.000000474 -0.000000508 14 6 -0.000000517 -0.000000118 -0.000000087 15 6 -0.000000459 0.000000006 0.000000141 16 6 -0.000000958 0.000000429 0.000000199 17 6 -0.000001052 0.000000503 0.000000435 18 6 -0.000000804 0.000000283 0.000000340 19 6 -0.000000222 0.000001221 0.000000333 20 6 -0.000000064 -0.000000158 0.000000245 21 6 -0.000000083 -0.000000121 0.000000007 22 6 0.000000074 0.000000063 -0.000000047 23 6 0.000000094 0.000000044 -0.000000111 24 6 0.000000527 0.000000069 0.000000026 25 6 0.000000960 0.000000026 0.000000170 26 6 0.000000980 0.000000067 0.000000205 27 6 0.000001400 0.000000145 0.000000315 28 6 0.000001803 0.000000151 0.000000422 29 6 0.000001779 0.000000109 0.000000448 30 6 0.000001352 0.000000107 0.000000321 31 6 0.000002263 0.000000157 0.000000469 32 1 -0.000001492 -0.000000569 -0.000000785 33 1 -0.000001482 -0.000000535 -0.000000754 34 1 -0.000001242 0.000000408 0.000000197 35 1 -0.000000686 0.000000886 0.000000682 36 1 0.000000265 -0.000000137 -0.000000057 37 1 -0.000000017 0.000000077 -0.000000029 38 1 0.000000659 0.000000053 0.000000144 39 1 0.000001419 0.000000104 0.000000319 40 1 0.000002103 0.000000154 0.000000476 41 1 0.000001336 0.000000093 0.000000298 42 1 -0.000000216 -0.000000569 -0.000000584 43 1 -0.000000498 -0.000000649 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000061 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00342 0.00505 0.00605 0.00997 Eigenvalues --- 0.01173 0.01474 0.01518 0.01698 0.01778 Eigenvalues --- 0.01789 0.01813 0.01891 0.02039 0.02064 Eigenvalues --- 0.02071 0.02111 0.02127 0.02132 0.02167 Eigenvalues --- 0.02172 0.02175 0.02199 0.02203 0.02211 Eigenvalues --- 0.02299 0.02360 0.02409 0.02474 0.02504 Eigenvalues --- 0.02529 0.03718 0.04708 0.04938 0.05386 Eigenvalues --- 0.05532 0.06192 0.06671 0.07226 0.07388 Eigenvalues --- 0.07649 0.08458 0.09408 0.11778 0.12770 Eigenvalues --- 0.14868 0.15666 0.15850 0.15915 0.15942 Eigenvalues --- 0.15998 0.16006 0.16010 0.16029 0.16105 Eigenvalues --- 0.16225 0.16295 0.18604 0.20928 0.22023 Eigenvalues --- 0.22524 0.22988 0.23177 0.23550 0.23727 Eigenvalues --- 0.23921 0.24040 0.24247 0.24742 0.25019 Eigenvalues --- 0.25125 0.25247 0.25377 0.25808 0.26235 Eigenvalues --- 0.27440 0.28254 0.31905 0.33143 0.34333 Eigenvalues --- 0.34436 0.34709 0.34978 0.35226 0.35322 Eigenvalues --- 0.35355 0.35379 0.35446 0.35543 0.35803 Eigenvalues --- 0.35855 0.35959 0.36458 0.36539 0.39642 Eigenvalues --- 0.40143 0.40684 0.41156 0.41670 0.42377 Eigenvalues --- 0.42903 0.43592 0.44610 0.45547 0.45830 Eigenvalues --- 0.46546 0.46624 0.46719 0.47275 0.48704 Eigenvalues --- 0.49404 0.50201 0.51415 0.51835 0.52177 Eigenvalues --- 0.53754 0.54114 0.54277 0.55953 0.57518 Eigenvalues --- 0.59852 0.65961 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.84334668D-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: 0.36426 0.63574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 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0.00000 1.78765 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A19 1.88465 0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 -0.00000 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0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.340813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190566 5.354167 7.722183 2 9 0 -0.344534 7.429228 1.436079 3 9 0 2.935141 10.161296 4.811866 4 8 0 2.705763 5.928617 5.037236 5 1 0 1.759429 5.737543 4.980961 6 7 0 5.192624 6.072525 1.650569 7 7 0 4.919231 8.139516 2.530341 8 7 0 4.746433 7.191433 3.479224 9 7 0 1.871142 7.726692 8.747188 10 7 0 -0.084944 9.145673 15.957156 11 6 0 5.184563 7.417919 1.456256 12 6 0 4.908880 5.969391 2.936610 13 6 0 4.399116 7.547559 4.832572 14 6 0 2.894342 7.321017 5.129449 15 6 0 2.003149 8.103147 4.109643 16 6 0 1.188484 7.401963 3.214676 17 6 0 0.434626 8.117159 2.295493 18 6 0 0.418935 9.513299 2.278941 19 6 0 1.253181 10.205698 3.141524 20 6 0 2.035444 9.495667 4.013359 21 6 0 2.541218 7.843405 6.467311 22 6 0 2.191486 7.121870 7.591936 23 6 0 1.765998 5.502241 9.344302 24 6 0 1.638470 6.848957 9.729027 25 6 0 1.271439 7.318931 11.074022 26 6 0 1.087531 6.426577 12.139292 27 6 0 0.738653 6.891999 13.397542 28 6 0 0.569115 8.267479 13.607047 29 6 0 0.752806 9.169276 12.548747 30 6 0 1.101081 8.693372 11.295465 31 6 0 0.208530 8.751648 14.903258 32 1 0 5.386021 7.880506 0.499294 33 1 0 4.813240 5.058812 3.509892 34 1 0 1.163153 6.319370 3.177394 35 1 0 -0.289616 10.011608 1.616971 36 1 0 2.550906 8.921257 6.593030 37 1 0 1.619752 4.619168 9.951731 38 1 0 1.218870 5.359187 11.999987 39 1 0 0.598439 6.196755 14.217766 40 1 0 0.621500 10.233090 12.713792 41 1 0 1.244349 9.382833 10.471224 42 1 0 4.654205 8.595582 4.973483 43 1 0 4.976283 6.932571 5.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455855 4.580446 0.967070 0.000000 6 N 6.811232 5.704977 5.639865 4.204129 4.794847 7 N 6.492997 5.423019 3.637247 4.008994 4.664694 8 N 5.283058 5.490804 3.725158 2.861195 3.645711 9 N 2.604140 7.645261 4.748279 4.206354 4.260711 10 N 9.347098 14.624474 11.591802 11.721013 11.640185 11 C 7.244648 5.529145 4.883251 4.602813 5.194108 12 C 5.538000 5.655181 4.998430 3.044342 3.761937 13 C 4.247177 5.835442 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543397 3.621287 2.365947 2.466308 2.532721 16 C 5.051263 2.348253 3.635346 2.791882 2.493198 17 C 6.337698 1.348677 4.094289 4.179107 3.824842 18 C 7.075729 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898688 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875463 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866151 2.986674 23 C 1.683287 8.408781 6.604291 4.428969 4.369685 24 C 2.562544 8.546461 6.068889 4.898882 4.877909 25 C 3.992483 9.773100 7.075418 6.358699 6.313819 26 C 4.677350 10.845040 8.429292 7.301085 7.222736 27 C 6.056623 12.022417 9.445989 8.642474 8.556494 28 C 6.763736 12.233964 9.302679 9.136587 9.067899 29 C 6.318064 11.301473 8.099754 8.410631 8.370272 30 C 5.010551 10.044668 6.896059 7.027397 7.003093 31 C 8.187746 13.543248 10.547876 10.561442 10.485327 32 H 8.292373 5.824129 5.459587 5.620193 6.150594 33 H 4.970820 6.043360 5.590862 2.744230 3.456947 34 H 4.758392 2.556772 4.535619 2.447722 1.986686 35 H 8.069490 2.589290 4.541896 6.110754 5.812284 36 H 3.758851 6.099497 2.204060 3.376443 3.655303 37 H 2.415976 9.179934 7.672265 5.200610 5.096943 38 H 4.386778 10.877750 8.813337 7.142479 7.049970 39 H 6.740728 12.875546 10.471328 9.423101 9.320801 40 H 7.154161 11.661117 8.233986 9.044454 9.016734 41 H 4.968169 9.379496 5.957609 6.602694 6.610328 42 H 4.912397 6.233858 2.330828 3.303512 4.067945 43 H 3.881971 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936170 6.025384 0.000000 10 N 15.555558 14.364313 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525107 12 C 1.321002 2.207850 1.346924 6.788135 14.302506 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394919 2.484004 3.781475 11.377379 15 C 4.510346 3.316482 2.958760 4.654671 12.075204 16 C 4.499664 3.864035 3.573976 5.583920 12.924122 17 C 5.218717 4.490805 4.566165 6.621209 13.710172 18 C 5.917929 4.712021 5.055589 6.865792 13.692429 19 C 5.901294 4.252361 4.626299 6.160424 12.928830 20 C 5.221921 3.514927 3.597812 5.056225 12.135602 21 C 5.776415 4.608943 3.770505 2.379173 9.932260 22 C 6.738530 5.839173 4.842210 1.342773 8.902518 23 C 8.441594 7.957899 6.792312 2.305598 7.773701 24 C 8.859816 8.015611 6.988331 1.337372 6.858181 25 C 10.282543 9.325998 8.353012 2.437226 5.387184 26 C 11.269004 10.485611 9.432357 3.716277 4.831590 27 C 12.589709 11.710235 10.701636 4.858502 3.508416 28 C 13.005846 11.900980 11.008210 5.060233 2.592687 29 C 12.168489 10.898989 10.105304 4.217057 3.509934 30 C 10.799703 9.576661 8.754316 2.832169 4.831417 31 C 14.410158 13.253471 12.390940 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446203 33 H 2.151424 3.234423 2.133887 6.572884 13.986745 34 H 4.316105 4.223711 3.700201 5.788299 13.147929 35 H 6.750737 5.609906 6.064912 7.792927 14.367764 36 H 6.286642 4.767129 4.184306 2.555281 9.730618 37 H 9.153521 8.851918 7.634529 3.342279 7.711055 38 H 11.109006 10.540261 9.402352 4.075689 5.629973 39 H 13.381196 12.611085 11.554719 5.821314 3.491219 40 H 12.672820 11.249721 10.561439 4.855675 3.492985 41 H 10.215232 8.837885 8.121262 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975108 43 H 3.976738 3.231239 2.076990 4.543248 11.802484 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270138 1.550420 0.000000 15 C 4.198976 3.791068 2.563584 1.563955 0.000000 16 C 4.365884 3.996364 3.598186 2.565708 1.398679 17 C 4.873927 5.004287 4.741139 3.836059 2.398250 18 C 5.270545 5.757727 5.121231 4.365677 2.801738 19 C 5.105644 5.599323 4.452219 3.868674 2.433193 20 C 4.557714 4.674467 3.170675 2.590842 1.396218 21 C 5.681459 4.645816 2.492324 1.479007 2.432197 22 C 6.833207 5.512214 3.559344 2.568562 3.622808 23 C 8.807819 7.152234 5.610021 4.727165 5.850008 24 C 9.018716 7.589872 5.664317 4.791261 5.769182 25 C 10.383822 9.014972 6.985008 6.162124 7.046486 26 C 11.484585 9.975024 8.100084 7.294004 8.253757 27 C 12.752922 11.299253 9.337423 8.555257 9.451502 28 C 13.025584 11.746192 9.600970 8.841502 9.606464 29 C 12.072741 10.950132 8.687053 7.940291 8.597584 30 C 10.729010 9.580703 7.345673 6.566499 7.266232 31 C 14.400055 13.154274 10.974040 10.236583 10.960991 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379750 4.186202 34 H 4.510085 3.769739 3.836603 2.794786 2.180950 35 H 6.059677 6.716049 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898644 2.195629 2.671432 37 H 9.628810 7.864693 6.519672 5.672652 6.812862 38 H 11.451435 9.804761 8.140932 7.338956 8.390586 39 H 13.615429 12.078745 10.215267 9.441009 10.381795 40 H 12.469116 11.495827 9.143090 8.436127 8.970896 41 H 10.032737 9.047142 6.716784 5.958869 6.533229 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764636 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397456 1.385436 0.000000 20 C 2.395585 2.722860 2.370995 1.369736 0.000000 21 C 3.550267 4.681532 4.983480 4.277888 3.001276 22 C 4.499430 5.668286 6.090057 5.495142 4.297147 23 C 6.443196 7.635185 8.235441 7.801278 6.666258 24 C 6.553249 7.636426 8.005609 7.403470 6.311222 25 C 7.860222 8.854378 9.104695 8.441463 7.427978 26 C 8.978326 10.009233 10.353811 9.760586 8.737771 27 C 10.205546 11.173583 11.427893 10.790332 9.824645 28 C 10.446728 11.313353 11.397395 10.665450 9.782506 29 C 9.509894 10.312003 10.280989 9.477362 8.637392 30 C 8.183797 9.042991 9.079390 8.294397 7.385512 31 C 11.806985 12.625745 12.649022 11.897224 11.067117 32 H 5.022113 5.272443 5.523142 5.428468 5.117007 33 H 4.326241 5.477273 6.377116 6.268983 5.258832 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857369 4.848420 3.904712 2.692648 37 H 7.301907 8.500497 9.179662 8.816043 7.695278 38 H 9.019730 10.119222 10.601664 10.097634 9.031250 39 H 11.084613 12.077060 12.392224 11.797603 10.820246 40 H 9.928240 10.632640 10.461608 9.593127 8.845370 41 H 7.522263 8.312650 8.234794 7.375750 6.507118 42 H 4.065630 5.020494 5.102967 4.185153 2.930853 43 H 4.462660 5.698559 6.162833 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748788 6.624677 5.695404 4.224393 32 H 6.611468 7.815763 9.848597 10.014799 11.360899 33 H 4.654286 5.271896 6.597170 7.208427 8.652662 34 H 3.878827 4.603222 6.249949 6.590166 7.960376 35 H 6.020010 7.085666 9.179955 8.917698 9.956064 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835906 3.486980 1.081747 2.240961 2.944415 38 H 6.207290 4.846024 2.715230 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481409 3.781445 4.074440 2.669591 2.150301 42 H 2.694811 3.884985 6.083959 5.895808 7.091511 43 H 2.764605 3.471919 5.188673 5.366904 6.681527 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493217 13.745544 13.970166 12.973701 11.643830 33 H 9.498329 10.850275 11.413181 10.727718 9.359771 34 H 8.962858 10.244976 10.626649 9.803703 8.458299 35 H 11.201260 12.229929 12.146659 11.013623 9.866359 36 H 6.255071 7.328270 7.317880 6.226174 4.926137 37 H 2.887111 4.220866 5.270232 5.310326 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293043 9.444497 9.556885 8.540179 7.252704 43 H 7.687568 8.938795 9.299983 8.493719 7.168748 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831570 4.165781 0.000000 34 H 12.013457 5.238509 3.875912 0.000000 35 H 13.355189 6.164710 7.358836 4.263576 0.000000 36 H 8.635704 6.801077 5.435290 4.512454 5.832546 37 H 6.602011 10.685021 7.203399 6.999344 10.109022 38 H 4.578052 12.489521 9.224502 8.874863 11.477263 39 H 2.673838 14.627112 11.563651 11.055485 13.195521 40 H 2.675626 13.320258 11.360265 10.322474 11.136365 41 H 4.595023 10.901826 8.938361 7.911469 9.008118 42 H 10.880662 4.589690 3.830945 4.538119 6.141063 43 H 10.674816 5.132827 2.758067 4.520772 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610434 2.214427 0.000000 39 H 8.328963 4.661642 2.450510 0.000000 40 H 6.550362 6.335740 4.961985 4.307489 0.000000 41 H 4.118317 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057105 8.464487 10.375952 8.880120 43 H 3.312612 6.016224 7.647951 9.758768 9.028024 41 42 43 41 H 0.000000 42 H 6.517058 0.000000 43 H 6.661447 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.6001696097 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3202 994. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000363 -0.000000072 -0.000000150 2 9 -0.000001354 0.000000886 0.000000621 3 9 0.000000112 -0.000000139 -0.000000116 4 8 -0.000000856 -0.000000095 -0.000000200 5 1 -0.000000967 0.000000185 0.000000028 6 7 -0.000001664 -0.000000558 -0.000000794 7 7 -0.000000919 -0.000000528 -0.000000670 8 7 -0.000000938 -0.000000538 -0.000000629 9 7 0.000000489 0.000000029 0.000000042 10 7 0.000002615 0.000000207 0.000000594 11 6 -0.000001375 -0.000000544 -0.000000740 12 6 -0.000001398 -0.000000552 -0.000000755 13 6 -0.000000541 -0.000000502 -0.000000550 14 6 -0.000000490 -0.000000065 -0.000000199 15 6 -0.000000575 0.000000164 0.000000040 16 6 -0.000000948 0.000000413 0.000000234 17 6 -0.000000997 0.000000664 0.000000429 18 6 -0.000000587 0.000000685 0.000000547 19 6 -0.000000276 0.000000176 0.000000310 20 6 -0.000000209 0.000000253 0.000000111 21 6 -0.000000026 -0.000000084 -0.000000152 22 6 0.000000030 -0.000000013 0.000000028 23 6 0.000000055 -0.000000002 0.000000048 24 6 0.000000483 0.000000001 0.000000167 25 6 0.000000946 0.000000076 0.000000203 26 6 0.000000979 0.000000070 0.000000207 27 6 0.000001412 0.000000077 0.000000312 28 6 0.000001818 0.000000133 0.000000396 29 6 0.000001787 0.000000149 0.000000379 30 6 0.000001356 0.000000081 0.000000291 31 6 0.000002224 0.000000210 0.000000605 32 1 -0.000001486 -0.000000572 -0.000000775 33 1 -0.000001483 -0.000000546 -0.000000743 34 1 -0.000001238 0.000000402 0.000000190 35 1 -0.000000664 0.000000836 0.000000704 36 1 0.000000261 -0.000000068 -0.000000033 37 1 -0.000000023 -0.000000007 0.000000030 38 1 0.000000676 0.000000031 0.000000142 39 1 0.000001431 0.000000105 0.000000338 40 1 0.000002088 0.000000171 0.000000487 41 1 0.000001324 0.000000094 0.000000294 42 1 -0.000000217 -0.000000549 -0.000000570 43 1 -0.000000491 -0.000000666 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000021 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= -1.09D-11 DEPred=-2.34D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00314 0.00504 0.00579 0.00974 Eigenvalues --- 0.01169 0.01471 0.01513 0.01696 0.01788 Eigenvalues --- 0.01799 0.01851 0.01876 0.02034 0.02064 Eigenvalues --- 0.02069 0.02118 0.02128 0.02132 0.02168 Eigenvalues --- 0.02171 0.02175 0.02200 0.02206 0.02213 Eigenvalues --- 0.02295 0.02356 0.02409 0.02477 0.02505 Eigenvalues --- 0.02533 0.03732 0.04713 0.04919 0.05409 Eigenvalues --- 0.05526 0.06239 0.06664 0.07145 0.07358 Eigenvalues --- 0.07621 0.08459 0.09399 0.11346 0.12737 Eigenvalues --- 0.14745 0.15698 0.15856 0.15912 0.15944 Eigenvalues --- 0.15998 0.16006 0.16011 0.16027 0.16095 Eigenvalues --- 0.16211 0.16293 0.18626 0.21089 0.22024 Eigenvalues --- 0.22523 0.22973 0.23122 0.23572 0.23732 Eigenvalues --- 0.23906 0.24048 0.24203 0.24747 0.25033 Eigenvalues --- 0.25126 0.25264 0.25380 0.25805 0.26214 Eigenvalues --- 0.27433 0.28271 0.31815 0.33085 0.34274 Eigenvalues --- 0.34414 0.34710 0.34979 0.35224 0.35323 Eigenvalues --- 0.35355 0.35385 0.35446 0.35544 0.35804 Eigenvalues --- 0.35856 0.35957 0.36461 0.36644 0.39682 Eigenvalues --- 0.40168 0.40863 0.41255 0.41679 0.42373 Eigenvalues --- 0.42873 0.43512 0.44709 0.45548 0.45780 Eigenvalues --- 0.46524 0.46635 0.46718 0.47305 0.48708 Eigenvalues --- 0.49126 0.50200 0.51507 0.51921 0.52185 Eigenvalues --- 0.53573 0.54089 0.54266 0.55828 0.57586 Eigenvalues --- 0.59790 0.65896 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.05039168D-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: 0.60148 0.39852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 -0.00000 0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 0.00000 2.72475 R13 2.53747 0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95545 0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 0.00000 0.00000 2.58843 R31 2.61009 0.00000 0.00000 -0.00000 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0.06818 D59 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 0.00000 0.00000 -0.05230 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 0.00000 -0.00000 0.08322 D65 0.08243 0.00000 -0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 0.00000 -0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07762 0.00000 -0.00000 -0.00000 -0.00000 0.07761 D72 -3.12271 -0.00000 -0.00000 -0.00000 -0.00000 -3.12271 D73 -3.06791 0.00000 -0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 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-0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.754629D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190564 5.354167 7.722182 2 9 0 -0.344530 7.429228 1.436075 3 9 0 2.935139 10.161296 4.811867 4 8 0 2.705761 5.928617 5.037236 5 1 0 1.759426 5.737543 4.980961 6 7 0 5.192625 6.072524 1.650571 7 7 0 4.919232 8.139516 2.530342 8 7 0 4.746432 7.191432 3.479225 9 7 0 1.871140 7.726692 8.747188 10 7 0 -0.084940 9.145673 15.957157 11 6 0 5.184565 7.417918 1.456258 12 6 0 4.908879 5.969391 2.936611 13 6 0 4.399115 7.547559 4.832573 14 6 0 2.894340 7.321018 5.129448 15 6 0 2.003148 8.103147 4.109642 16 6 0 1.188485 7.401964 3.214674 17 6 0 0.434628 8.117160 2.295490 18 6 0 0.418936 9.513299 2.278938 19 6 0 1.253182 10.205698 3.141522 20 6 0 2.035444 9.495667 4.013358 21 6 0 2.541216 7.843406 6.467311 22 6 0 2.191484 7.121870 7.591936 23 6 0 1.765997 5.502241 9.344302 24 6 0 1.638469 6.848957 9.729027 25 6 0 1.271439 7.318931 11.074023 26 6 0 1.087534 6.426577 12.139293 27 6 0 0.738657 6.891999 13.397544 28 6 0 0.569116 8.267479 13.607048 29 6 0 0.752805 9.169275 12.548747 30 6 0 1.101079 8.693372 11.295465 31 6 0 0.208533 8.751648 14.903259 32 1 0 5.386024 7.880505 0.499296 33 1 0 4.813238 5.058811 3.509893 34 1 0 1.163154 6.319370 3.177392 35 1 0 -0.289613 10.011608 1.616967 36 1 0 2.550903 8.921257 6.593030 37 1 0 1.619751 4.619168 9.951731 38 1 0 1.218874 5.359187 11.999988 39 1 0 0.598445 6.196755 14.217767 40 1 0 0.621497 10.233089 12.713792 41 1 0 1.244344 9.382833 10.471223 42 1 0 4.654203 8.595582 4.973484 43 1 0 4.976280 6.932570 5.527163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088564 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811231 5.704975 5.639866 4.204129 4.794847 7 N 6.492996 5.423018 3.637248 4.008995 4.664694 8 N 5.283057 5.490802 3.725159 2.861195 3.645711 9 N 2.604140 7.645264 4.748278 4.206354 4.260711 10 N 9.347098 14.624480 11.591802 11.721013 11.640186 11 C 7.244648 5.529144 4.883252 4.602813 5.194108 12 C 5.537999 5.655179 4.998430 3.044342 3.761937 13 C 4.247176 5.835441 2.995877 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532721 16 C 5.051264 2.348253 3.635346 2.791882 2.493199 17 C 6.337700 1.348677 4.094289 4.179107 3.824843 18 C 7.075731 2.374163 3.628623 5.068305 4.832616 19 C 6.737841 3.629052 2.370866 4.898688 4.858419 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814844 2.875463 2.395538 2.693527 22 C 1.772495 6.664868 4.185680 2.866151 2.986674 23 C 1.683287 8.408784 6.604291 4.428969 4.369686 24 C 2.562544 8.546465 6.068889 4.898882 4.877910 25 C 3.992483 9.773104 7.075418 6.358698 6.313820 26 C 4.677350 10.845045 8.429291 7.301085 7.222737 27 C 6.056623 12.022423 9.445988 8.642474 8.556495 28 C 6.763736 12.233970 9.302679 9.136587 9.067900 29 C 6.318064 11.301478 8.099754 8.410631 8.370273 30 C 5.010551 10.044672 6.896059 7.027397 7.003093 31 C 8.187746 13.543254 10.547876 10.561442 10.485328 32 H 8.292372 5.824128 5.459589 5.620193 6.150595 33 H 4.970818 6.043358 5.590863 2.744230 3.456947 34 H 4.758394 2.556772 4.535619 2.447722 1.986687 35 H 8.069492 2.589290 4.541896 6.110754 5.812285 36 H 3.758851 6.099497 2.204059 3.376443 3.655302 37 H 2.415976 9.179937 7.672264 5.200610 5.096943 38 H 4.386778 10.877755 8.813337 7.142478 7.049971 39 H 6.740728 12.875553 10.471327 9.423101 9.320802 40 H 7.154161 11.661121 8.233986 9.044454 9.016734 41 H 4.968169 9.379499 5.957609 6.602694 6.610327 42 H 4.912396 6.233858 2.330829 3.303512 4.067945 43 H 3.881969 6.730133 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936170 6.025383 0.000000 10 N 15.555557 14.364312 13.522574 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525106 12 C 1.321002 2.207850 1.346924 6.788135 14.302504 13 C 3.595904 2.433352 1.441876 4.663363 12.100293 14 C 4.352406 3.394919 2.484004 3.781475 11.377379 15 C 4.510346 3.316482 2.958760 4.654672 12.075205 16 C 4.499663 3.864035 3.573976 5.583921 12.924125 17 C 5.218716 4.490805 4.566165 6.621212 13.710177 18 C 5.917929 4.712021 5.055589 6.865794 13.692434 19 C 5.901294 4.252361 4.626299 6.160425 12.928834 20 C 5.221921 3.514928 3.597813 5.056226 12.135603 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738530 5.839173 4.842209 1.342773 8.902518 23 C 8.441593 7.957898 6.792311 2.305598 7.773701 24 C 8.859815 8.015610 6.988329 1.337372 6.858181 25 C 10.282542 9.325997 8.353011 2.437226 5.387184 26 C 11.269002 10.485609 9.432355 3.716277 4.831590 27 C 12.589708 11.710233 10.701634 4.858502 3.508416 28 C 13.005845 11.900979 11.008208 5.060233 2.592687 29 C 12.168488 10.898989 10.105303 4.217057 3.509934 30 C 10.799703 9.576661 8.754315 2.832169 4.831417 31 C 14.410157 13.253470 12.390939 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446202 33 H 2.151424 3.234423 2.133887 6.572883 13.986743 34 H 4.316104 4.223710 3.700200 5.788301 13.147933 35 H 6.750737 5.609906 6.064911 7.792929 14.367769 36 H 6.286642 4.767130 4.184307 2.555281 9.730618 37 H 9.153520 8.851917 7.634528 3.342279 7.711054 38 H 11.109004 10.540259 9.402350 4.075688 5.629973 39 H 13.381194 12.611083 11.554716 5.821314 3.491219 40 H 12.672820 11.249721 10.561439 4.855675 3.492985 41 H 10.215232 8.837886 8.121262 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768779 11.975106 43 H 3.976738 3.231239 2.076990 4.543246 11.802481 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198976 3.791068 2.563584 1.563955 0.000000 16 C 4.365883 3.996363 3.598186 2.565708 1.398679 17 C 4.873926 5.004286 4.741139 3.836059 2.398250 18 C 5.270544 5.757726 5.121231 4.365677 2.801738 19 C 5.105645 5.599323 4.452219 3.868674 2.433193 20 C 4.557715 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645816 2.492324 1.479007 2.432197 22 C 6.833207 5.512213 3.559343 2.568562 3.622809 23 C 8.807818 7.152233 5.610020 4.727165 5.850009 24 C 9.018715 7.589870 5.664315 4.791260 5.769183 25 C 10.383821 9.014971 6.985007 6.162124 7.046488 26 C 11.484584 9.975022 8.100082 7.294004 8.253759 27 C 12.752921 11.299251 9.337421 8.555257 9.451504 28 C 13.025583 11.746190 9.600968 8.841502 9.606465 29 C 12.072740 10.950131 8.687052 7.940291 8.597586 30 C 10.729009 9.580703 7.345672 6.566499 7.266234 31 C 14.400054 13.154272 10.974038 10.236583 10.960993 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379749 4.186202 34 H 4.510084 3.769738 3.836602 2.794786 2.180949 35 H 6.059677 6.716048 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898644 2.195629 2.671433 37 H 9.628809 7.864692 6.519671 5.672652 6.812863 38 H 11.451433 9.804758 8.140929 7.338956 8.390587 39 H 13.615427 12.078743 10.215264 9.441008 10.381797 40 H 12.469116 11.495827 9.143089 8.436127 8.970898 41 H 10.032738 9.047142 6.716783 5.958870 6.533230 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397456 1.385436 0.000000 20 C 2.395585 2.722860 2.370995 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277889 3.001276 22 C 4.499431 5.668288 6.090058 5.495143 4.297148 23 C 6.443198 7.635188 8.235443 7.801280 6.666259 24 C 6.553251 7.636429 8.005612 7.403471 6.311223 25 C 7.860225 8.854381 9.104698 8.441465 7.427979 26 C 8.978329 10.009237 10.353815 9.760588 8.737773 27 C 10.205550 11.173587 11.427897 10.790335 9.824647 28 C 10.446731 11.313357 11.397400 10.665453 9.782508 29 C 9.509897 10.312006 10.280993 9.477365 8.637393 30 C 8.183799 9.042994 9.079393 8.294400 7.385513 31 C 11.806988 12.625749 12.649027 11.897227 11.067119 32 H 5.022113 5.272442 5.523142 5.428468 5.117008 33 H 4.326240 5.477271 6.377115 6.268983 5.258831 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301910 8.500500 9.179664 8.816045 7.695279 38 H 9.019734 10.119226 10.601668 10.097637 9.031252 39 H 11.084617 12.077065 12.392229 11.797607 10.820248 40 H 9.928242 10.632643 10.461612 9.593129 8.845371 41 H 7.522265 8.312652 8.234796 7.375751 6.507119 42 H 4.065629 5.020494 5.102967 4.185153 2.930853 43 H 4.462659 5.698559 6.162833 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748788 6.624677 5.695404 4.224393 32 H 6.611468 7.815763 9.848596 10.014798 11.360898 33 H 4.654285 5.271895 6.597168 7.208426 8.652661 34 H 3.878828 4.603223 6.249952 6.590168 7.960378 35 H 6.020011 7.085667 9.179958 8.917701 9.956068 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835906 3.486980 1.081747 2.240961 2.944415 38 H 6.207290 4.846024 2.715231 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481409 3.781445 4.074440 2.669591 2.150301 42 H 2.694811 3.884984 6.083958 5.895807 7.091510 43 H 2.764604 3.471917 5.188671 5.366902 6.681525 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493216 13.745543 13.970165 12.973701 11.643830 33 H 9.498326 10.850273 11.413179 10.727717 9.359770 34 H 8.962862 10.244979 10.626653 9.803706 8.458301 35 H 11.201265 12.229934 12.146665 11.013627 9.866362 36 H 6.255071 7.328270 7.317880 6.226174 4.926137 37 H 2.887111 4.220866 5.270232 5.310326 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293041 9.444495 9.556884 8.540178 7.252703 43 H 7.687564 8.938792 9.299980 8.493718 7.168746 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831568 4.165781 0.000000 34 H 12.013461 5.238509 3.875910 0.000000 35 H 13.355194 6.164710 7.358835 4.263576 0.000000 36 H 8.635704 6.801078 5.435290 4.512454 5.832546 37 H 6.602011 10.685020 7.203397 6.999346 10.109025 38 H 4.578052 12.489519 9.224499 8.874867 11.477268 39 H 2.673838 14.627111 11.563648 11.055488 13.195527 40 H 2.675626 13.320258 11.360264 10.322476 11.136369 41 H 4.595024 10.901827 8.938360 7.911471 9.008121 42 H 10.880661 4.589689 3.830945 4.538118 6.141063 43 H 10.674813 5.132827 2.758067 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610434 2.214427 0.000000 39 H 8.328963 4.661642 2.450510 0.000000 40 H 6.550362 6.335740 4.961985 4.307489 0.000000 41 H 4.118317 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057104 8.464484 10.375949 8.880119 43 H 3.312612 6.016222 7.647947 9.758764 9.028023 41 42 43 41 H 0.000000 42 H 6.517058 0.000000 43 H 6.661446 1.782106 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): 0.3149041 0.0583592 0.0551951 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 2801.6001302712 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 845. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2162 1862. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 Conv=0.85D-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 -0.000000350 -0.000000062 -0.000000161 2 9 -0.000001410 0.000000876 0.000000645 3 9 0.000000178 -0.000000123 -0.000000123 4 8 -0.000000846 -0.000000065 -0.000000202 5 1 -0.000000986 0.000000173 0.000000028 6 7 -0.000001701 -0.000000531 -0.000000820 7 7 -0.000000939 -0.000000535 -0.000000652 8 7 -0.000000913 -0.000000518 -0.000000615 9 7 0.000000511 0.000000067 0.000000069 10 7 0.000002561 0.000000218 0.000000595 11 6 -0.000001421 -0.000000587 -0.000000755 12 6 -0.000001338 -0.000000537 -0.000000752 13 6 -0.000000523 -0.000000511 -0.000000565 14 6 -0.000000453 -0.000000086 -0.000000236 15 6 -0.000000566 0.000000200 0.000000021 16 6 -0.000000952 0.000000380 0.000000251 17 6 -0.000000964 0.000000698 0.000000430 18 6 -0.000000558 0.000000791 0.000000619 19 6 -0.000000283 0.000000005 0.000000280 20 6 -0.000000288 0.000000291 0.000000052 21 6 -0.000000002 -0.000000066 -0.000000169 22 6 0.000000024 -0.000000078 0.000000054 23 6 0.000000036 -0.000000003 0.000000054 24 6 0.000000466 -0.000000013 0.000000148 25 6 0.000000954 0.000000092 0.000000213 26 6 0.000000944 0.000000067 0.000000220 27 6 0.000001354 0.000000107 0.000000310 28 6 0.000001799 0.000000134 0.000000441 29 6 0.000001818 0.000000131 0.000000405 30 6 0.000001409 0.000000089 0.000000303 31 6 0.000002281 0.000000173 0.000000523 32 1 -0.000001506 -0.000000571 -0.000000772 33 1 -0.000001469 -0.000000553 -0.000000738 34 1 -0.000001242 0.000000402 0.000000193 35 1 -0.000000675 0.000000823 0.000000723 36 1 0.000000270 -0.000000052 -0.000000027 37 1 -0.000000031 -0.000000009 0.000000031 38 1 0.000000652 0.000000023 0.000000133 39 1 0.000001398 0.000000106 0.000000319 40 1 0.000002112 0.000000173 0.000000489 41 1 0.000001357 0.000000093 0.000000305 42 1 -0.000000219 -0.000000547 -0.000000564 43 1 -0.000000490 -0.000000669 -0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000077 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 Trust test= 0.00D+00 RLast= 4.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00014 0.00390 0.00508 0.00660 0.01054 Eigenvalues --- 0.01173 0.01462 0.01549 0.01670 0.01706 Eigenvalues --- 0.01789 0.01820 0.01987 0.02050 0.02064 Eigenvalues --- 0.02091 0.02123 0.02130 0.02147 0.02167 Eigenvalues --- 0.02173 0.02199 0.02204 0.02205 0.02224 Eigenvalues --- 0.02348 0.02409 0.02457 0.02486 0.02527 Eigenvalues --- 0.02682 0.03770 0.04712 0.05012 0.05441 Eigenvalues --- 0.05587 0.06214 0.06677 0.07352 0.07604 Eigenvalues --- 0.07674 0.08461 0.09430 0.11470 0.12763 Eigenvalues --- 0.15055 0.15699 0.15868 0.15921 0.15959 Eigenvalues --- 0.15998 0.16006 0.16012 0.16026 0.16097 Eigenvalues --- 0.16199 0.16439 0.18688 0.21225 0.22026 Eigenvalues --- 0.22574 0.22976 0.23160 0.23577 0.23733 Eigenvalues --- 0.23934 0.24059 0.24218 0.24749 0.25019 Eigenvalues --- 0.25145 0.25272 0.25379 0.25812 0.26230 Eigenvalues --- 0.27446 0.28287 0.31876 0.33170 0.34310 Eigenvalues --- 0.34412 0.34689 0.34979 0.35222 0.35323 Eigenvalues --- 0.35356 0.35390 0.35446 0.35546 0.35805 Eigenvalues --- 0.35860 0.35968 0.36500 0.36588 0.39741 Eigenvalues --- 0.40213 0.40741 0.41207 0.41682 0.42388 Eigenvalues --- 0.42952 0.43779 0.44783 0.45562 0.45762 Eigenvalues --- 0.46547 0.46684 0.46714 0.47273 0.48732 Eigenvalues --- 0.49077 0.50326 0.51455 0.51849 0.52176 Eigenvalues --- 0.53565 0.54132 0.54264 0.55860 0.57584 Eigenvalues --- 0.59843 0.66094 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.53241721D-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: 0.11307 0.88693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 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0.00000 0.00000 -3.12979 D41 2.00241 0.00000 0.00000 -0.00000 0.00000 2.00241 D42 -1.08526 -0.00000 0.00000 -0.00000 0.00000 -1.08526 D43 -2.18297 0.00000 0.00000 -0.00000 0.00000 -2.18297 D44 1.01255 0.00000 0.00000 0.00000 0.00000 1.01255 D45 0.11162 -0.00000 -0.00000 0.00000 -0.00000 0.11162 D46 -3.02599 0.00000 -0.00000 0.00000 -0.00000 -3.02599 D47 -1.93236 -0.00000 -0.00000 0.00000 -0.00000 -1.93236 D48 1.21322 -0.00000 -0.00000 0.00000 -0.00000 1.21322 D49 2.25176 -0.00000 -0.00000 0.00000 -0.00000 2.25176 D50 -0.88584 -0.00000 -0.00000 0.00000 -0.00000 -0.88584 D51 -3.11141 -0.00000 -0.00000 0.00000 0.00000 -3.11141 D52 -0.02720 -0.00000 -0.00000 0.00000 -0.00000 -0.02720 D53 -0.02158 -0.00000 0.00000 -0.00000 0.00000 -0.02158 D54 3.06263 0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D57 -3.03569 0.00000 -0.00000 0.00000 0.00000 -3.03569 D58 0.06818 0.00000 -0.00000 0.00000 0.00000 0.06818 D59 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08322 -0.00000 0.00000 0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 -0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 0.00000 0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07762 D72 -3.12271 0.00000 0.00000 -0.00000 0.00000 -3.12271 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 -0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D77 -3.13067 0.00000 -0.00000 0.00000 -0.00000 -3.13067 D78 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D79 -3.08466 -0.00000 -0.00000 -0.00000 -0.00000 -3.08466 D80 0.05725 -0.00000 -0.00000 -0.00000 -0.00000 0.05725 D81 0.06745 -0.00000 -0.00000 -0.00000 -0.00000 0.06745 D82 -3.07383 -0.00000 -0.00000 0.00000 -0.00000 -3.07383 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 0.00000 0.00240 D86 -3.13431 -0.00000 -0.00000 0.00000 -0.00000 -3.13431 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 -0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.097504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190566 5.354166 7.722183 2 9 0 -0.344533 7.429228 1.436078 3 9 0 2.935141 10.161296 4.811866 4 8 0 2.705763 5.928617 5.037236 5 1 0 1.759428 5.737543 4.980962 6 7 0 5.192624 6.072525 1.650569 7 7 0 4.919231 8.139516 2.530341 8 7 0 4.746433 7.191432 3.479224 9 7 0 1.871142 7.726692 8.747188 10 7 0 -0.084945 9.145674 15.957156 11 6 0 5.184563 7.417919 1.456256 12 6 0 4.908880 5.969391 2.936609 13 6 0 4.399116 7.547559 4.832572 14 6 0 2.894342 7.321017 5.129448 15 6 0 2.003148 8.103147 4.109643 16 6 0 1.188484 7.401963 3.214676 17 6 0 0.434626 8.117160 2.295492 18 6 0 0.418935 9.513299 2.278940 19 6 0 1.253181 10.205698 3.141523 20 6 0 2.035444 9.495667 4.013359 21 6 0 2.541218 7.843405 6.467311 22 6 0 2.191486 7.121869 7.591936 23 6 0 1.765998 5.502241 9.344302 24 6 0 1.638471 6.848956 9.729027 25 6 0 1.271439 7.318930 11.074023 26 6 0 1.087532 6.426577 12.139293 27 6 0 0.738654 6.891999 13.397543 28 6 0 0.569115 8.267479 13.607048 29 6 0 0.752806 9.169276 12.548747 30 6 0 1.101081 8.693372 11.295465 31 6 0 0.208530 8.751649 14.903258 32 1 0 5.386022 7.880506 0.499295 33 1 0 4.813239 5.058812 3.509891 34 1 0 1.163153 6.319370 3.177394 35 1 0 -0.289615 10.011608 1.616971 36 1 0 2.550905 8.921257 6.593030 37 1 0 1.619753 4.619168 9.951732 38 1 0 1.218871 5.359187 11.999988 39 1 0 0.598440 6.196755 14.217766 40 1 0 0.621499 10.233089 12.713791 41 1 0 1.244348 9.382833 10.471223 42 1 0 4.654205 8.595582 4.973483 43 1 0 4.976282 6.932570 5.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088563 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811232 5.704976 5.639865 4.204129 4.794847 7 N 6.492997 5.423018 3.637247 4.008995 4.664694 8 N 5.283058 5.490803 3.725158 2.861195 3.645711 9 N 2.604140 7.645262 4.748279 4.206354 4.260711 10 N 9.347099 14.624475 11.591803 11.721013 11.640185 11 C 7.244649 5.529144 4.883251 4.602813 5.194109 12 C 5.538000 5.655180 4.998430 3.044342 3.761938 13 C 4.247177 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051264 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664867 4.185681 2.866152 2.986674 23 C 1.683287 8.408783 6.604292 4.428970 4.369685 24 C 2.562544 8.546463 6.068890 4.898882 4.877909 25 C 3.992483 9.773101 7.075419 6.358699 6.313819 26 C 4.677351 10.845041 8.429292 7.301086 7.222736 27 C 6.056624 12.022418 9.445989 8.642474 8.556494 28 C 6.763736 12.233966 9.302679 9.136587 9.067898 29 C 6.318064 11.301474 8.099754 8.410631 8.370272 30 C 5.010551 10.044669 6.896060 7.027397 7.003092 31 C 8.187746 13.543249 10.547877 10.561443 10.485327 32 H 8.292373 5.824128 5.459587 5.620193 6.150595 33 H 4.970820 6.043359 5.590862 2.744230 3.456947 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069491 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179935 7.672265 5.200610 5.096943 38 H 4.386779 10.877752 8.813338 7.142479 7.049970 39 H 6.740729 12.875548 10.471328 9.423102 9.320801 40 H 7.154161 11.661118 8.233986 9.044454 9.016733 41 H 4.968169 9.379497 5.957610 6.602693 6.610327 42 H 4.912397 6.233858 2.330829 3.303512 4.067945 43 H 3.881970 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936171 6.025384 0.000000 10 N 15.555558 14.364313 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525107 12 C 1.321002 2.207850 1.346924 6.788135 14.302506 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394919 2.484004 3.781475 11.377379 15 C 4.510346 3.316482 2.958760 4.654672 12.075204 16 C 4.499663 3.864035 3.573976 5.583920 12.924123 17 C 5.218716 4.490805 4.566165 6.621210 13.710173 18 C 5.917929 4.712021 5.055589 6.865792 13.692429 19 C 5.901294 4.252361 4.626299 6.160424 12.928831 20 C 5.221921 3.514927 3.597812 5.056225 12.135602 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738531 5.839173 4.842210 1.342773 8.902518 23 C 8.441594 7.957899 6.792312 2.305598 7.773701 24 C 8.859816 8.015611 6.988331 1.337372 6.858182 25 C 10.282543 9.325998 8.353012 2.437226 5.387185 26 C 11.269004 10.485611 9.432357 3.716277 4.831590 27 C 12.589709 11.710235 10.701636 4.858502 3.508416 28 C 13.005847 11.900980 11.008210 5.060233 2.592687 29 C 12.168489 10.898989 10.105304 4.217057 3.509934 30 C 10.799703 9.576661 8.754316 2.832169 4.831417 31 C 14.410158 13.253471 12.390940 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446203 33 H 2.151424 3.234423 2.133887 6.572884 13.986745 34 H 4.316105 4.223710 3.700201 5.788300 13.147930 35 H 6.750737 5.609907 6.064912 7.792928 14.367764 36 H 6.286642 4.767130 4.184307 2.555281 9.730618 37 H 9.153522 8.851918 7.634529 3.342279 7.711055 38 H 11.109007 10.540261 9.402353 4.075689 5.629973 39 H 13.381196 12.611085 11.554719 5.821314 3.491219 40 H 12.672820 11.249721 10.561439 4.855675 3.492985 41 H 10.215232 8.837885 8.121262 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975108 43 H 3.976739 3.231239 2.076990 4.543248 11.802484 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198976 3.791068 2.563584 1.563955 0.000000 16 C 4.365884 3.996364 3.598186 2.565708 1.398679 17 C 4.873926 5.004286 4.741139 3.836059 2.398250 18 C 5.270544 5.757726 5.121231 4.365677 2.801738 19 C 5.105644 5.599322 4.452219 3.868673 2.433193 20 C 4.557714 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645816 2.492325 1.479007 2.432197 22 C 6.833207 5.512214 3.559344 2.568562 3.622808 23 C 8.807819 7.152235 5.610021 4.727166 5.850009 24 C 9.018716 7.589872 5.664317 4.791261 5.769182 25 C 10.383822 9.014972 6.985008 6.162124 7.046487 26 C 11.484585 9.975024 8.100084 7.294005 8.253758 27 C 12.752922 11.299253 9.337423 8.555258 9.451503 28 C 13.025584 11.746192 9.600970 8.841502 9.606464 29 C 12.072741 10.950132 8.687053 7.940291 8.597584 30 C 10.729010 9.580703 7.345673 6.566499 7.266232 31 C 14.400055 13.154274 10.974040 10.236583 10.960991 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379750 4.186202 34 H 4.510085 3.769739 3.836602 2.794786 2.180949 35 H 6.059677 6.716049 6.196437 5.451088 3.887468 36 H 5.965117 5.257658 2.898645 2.195629 2.671432 37 H 9.628810 7.864694 6.519673 5.672652 6.812863 38 H 11.451435 9.804761 8.140932 7.338957 8.390587 39 H 13.615429 12.078745 10.215267 9.441009 10.381796 40 H 12.469115 11.495827 9.143089 8.436127 8.970896 41 H 10.032737 9.047142 6.716783 5.958869 6.533229 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499430 5.668287 6.090057 5.495142 4.297148 23 C 6.443197 7.635187 8.235442 7.801279 6.666259 24 C 6.553250 7.636428 8.005610 7.403470 6.311223 25 C 7.860223 8.854379 9.104696 8.441463 7.427978 26 C 8.978327 10.009234 10.353812 9.760586 8.737772 27 C 10.205547 11.173584 11.427894 10.790332 9.824646 28 C 10.446728 11.313354 11.397396 10.665450 9.782507 29 C 9.509894 10.312003 10.280990 9.477362 8.637392 30 C 8.183797 9.042992 9.079390 8.294398 7.385512 31 C 11.806986 12.625746 12.649023 11.897224 11.067117 32 H 5.022113 5.272442 5.523142 5.428468 5.117007 33 H 4.326241 5.477272 6.377116 6.268982 5.258831 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857370 4.848420 3.904712 2.692648 37 H 7.301909 8.500499 9.179663 8.816044 7.695279 38 H 9.019732 10.119223 10.601665 10.097635 9.031251 39 H 11.084615 12.077061 12.392226 11.797604 10.820247 40 H 9.928240 10.632640 10.461608 9.593127 8.845370 41 H 7.522263 8.312650 8.234794 7.375750 6.507118 42 H 4.065630 5.020494 5.102967 4.185153 2.930853 43 H 4.462660 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402550 31 C 8.799519 7.748788 6.624677 5.695404 4.224394 32 H 6.611468 7.815763 9.848598 10.014799 11.360899 33 H 4.654285 5.271896 6.597170 7.208427 8.652662 34 H 3.878827 4.603223 6.249951 6.590166 7.960377 35 H 6.020010 7.085666 9.179956 8.917699 9.956065 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207290 4.846024 2.715231 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481409 3.781444 4.074440 2.669591 2.150301 42 H 2.694811 3.884985 6.083959 5.895809 7.091511 43 H 2.764605 3.471919 5.188673 5.366904 6.681527 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493218 13.745544 13.970166 12.973701 11.643830 33 H 9.498329 10.850276 11.413181 10.727718 9.359771 34 H 8.962860 10.244977 10.626650 9.803704 8.458299 35 H 11.201261 12.229930 12.146660 11.013623 9.866359 36 H 6.255071 7.328270 7.317880 6.226174 4.926137 37 H 2.887111 4.220866 5.270233 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293044 9.444497 9.556885 8.540179 7.252704 43 H 7.687567 8.938795 9.299982 8.493719 7.168748 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831570 4.165781 0.000000 34 H 12.013458 5.238509 3.875911 0.000000 35 H 13.355189 6.164710 7.358836 4.263576 0.000000 36 H 8.635704 6.801078 5.435290 4.512454 5.832546 37 H 6.602012 10.685021 7.203399 6.999345 10.109023 38 H 4.578052 12.489521 9.224502 8.874865 11.477264 39 H 2.673838 14.627113 11.563652 11.055486 13.195522 40 H 2.675626 13.320258 11.360265 10.322474 11.136365 41 H 4.595024 10.901826 8.938360 7.911469 9.008118 42 H 10.880662 4.589690 3.830945 4.538118 6.141063 43 H 10.674816 5.132827 2.758067 4.520772 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610435 2.214427 0.000000 39 H 8.328963 4.661643 2.450510 0.000000 40 H 6.550361 6.335740 4.961985 4.307489 0.000000 41 H 4.118316 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057105 8.464487 10.375952 8.880120 43 H 3.312613 6.016224 7.647951 9.758768 9.028024 41 42 43 41 H 0.000000 42 H 6.517058 0.000000 43 H 6.661447 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.6001129814 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2485 1738. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000400 -0.000000033 -0.000000036 2 9 -0.000001355 0.000000852 0.000000578 3 9 0.000000140 -0.000000091 -0.000000035 4 8 -0.000000915 -0.000000063 -0.000000182 5 1 -0.000000916 0.000000184 0.000000011 6 7 -0.000001628 -0.000000596 -0.000000778 7 7 -0.000000935 -0.000000514 -0.000000671 8 7 -0.000000960 -0.000000542 -0.000000674 9 7 0.000000480 -0.000000097 0.000000078 10 7 0.000002675 0.000000189 0.000000615 11 6 -0.000001344 -0.000000535 -0.000000712 12 6 -0.000001419 -0.000000551 -0.000000736 13 6 -0.000000529 -0.000000466 -0.000000506 14 6 -0.000000559 -0.000000113 -0.000000155 15 6 -0.000000533 0.000000064 0.000000088 16 6 -0.000000925 0.000000441 0.000000232 17 6 -0.000001013 0.000000557 0.000000471 18 6 -0.000000724 0.000000408 0.000000376 19 6 -0.000000224 0.000000890 0.000000348 20 6 -0.000000158 -0.000000084 0.000000177 21 6 -0.000000079 -0.000000119 0.000000004 22 6 0.000000065 0.000000057 -0.000000086 23 6 0.000000083 -0.000000011 -0.000000057 24 6 0.000000513 0.000000119 0.000000049 25 6 0.000000941 0.000000038 0.000000205 26 6 0.000001009 0.000000077 0.000000185 27 6 0.000001450 0.000000060 0.000000316 28 6 0.000001824 0.000000131 0.000000359 29 6 0.000001762 0.000000163 0.000000375 30 6 0.000001312 0.000000082 0.000000290 31 6 0.000002180 0.000000232 0.000000612 32 1 -0.000001480 -0.000000570 -0.000000778 33 1 -0.000001484 -0.000000532 -0.000000755 34 1 -0.000001237 0.000000416 0.000000193 35 1 -0.000000666 0.000000866 0.000000671 36 1 0.000000264 -0.000000125 -0.000000048 37 1 -0.000000011 0.000000036 0.000000001 38 1 0.000000682 0.000000047 0.000000149 39 1 0.000001445 0.000000107 0.000000344 40 1 0.000002083 0.000000161 0.000000489 41 1 0.000001309 0.000000093 0.000000298 42 1 -0.000000217 -0.000000572 -0.000000579 43 1 -0.000000505 -0.000000655 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000070 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= -3.64D-12 DEPred=-3.10D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00237 0.00499 0.00533 0.00912 Eigenvalues --- 0.01177 0.01405 0.01505 0.01677 0.01730 Eigenvalues --- 0.01790 0.01833 0.01990 0.02033 0.02064 Eigenvalues --- 0.02070 0.02122 0.02130 0.02147 0.02168 Eigenvalues --- 0.02175 0.02189 0.02200 0.02205 0.02238 Eigenvalues --- 0.02352 0.02367 0.02407 0.02486 0.02521 Eigenvalues --- 0.02631 0.03756 0.04720 0.04873 0.05456 Eigenvalues --- 0.05578 0.06234 0.06629 0.07002 0.07348 Eigenvalues --- 0.07632 0.08462 0.09405 0.11018 0.12619 Eigenvalues --- 0.14224 0.15697 0.15862 0.15934 0.15942 Eigenvalues --- 0.15996 0.16005 0.16011 0.16033 0.16076 Eigenvalues --- 0.16228 0.16265 0.18594 0.21120 0.22013 Eigenvalues --- 0.22536 0.22911 0.23076 0.23592 0.23741 Eigenvalues --- 0.23930 0.24062 0.24197 0.24738 0.25054 Eigenvalues --- 0.25143 0.25249 0.25397 0.25794 0.26152 Eigenvalues --- 0.27479 0.28292 0.31755 0.32872 0.34247 Eigenvalues --- 0.34411 0.34732 0.34978 0.35227 0.35323 Eigenvalues --- 0.35354 0.35379 0.35445 0.35544 0.35803 Eigenvalues --- 0.35855 0.35926 0.36427 0.36687 0.39676 Eigenvalues --- 0.40330 0.40716 0.41292 0.41698 0.42270 Eigenvalues --- 0.42526 0.43416 0.44634 0.45528 0.45752 Eigenvalues --- 0.46511 0.46570 0.46755 0.47377 0.48623 Eigenvalues --- 0.49221 0.50081 0.51515 0.51863 0.52202 Eigenvalues --- 0.53589 0.54070 0.54264 0.55971 0.57585 Eigenvalues --- 0.59789 0.65890 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.19009054D-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: 0.58057 0.41943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 -0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 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1.78765 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 0.00000 -0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.90755 -0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.567528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190559 5.354168 7.722181 2 9 0 -0.344524 7.429225 1.436065 3 9 0 2.935131 10.161298 4.811866 4 8 0 2.705758 5.928619 5.037236 5 1 0 1.759424 5.737544 4.980959 6 7 0 5.192630 6.072523 1.650578 7 7 0 4.919231 8.139516 2.530345 8 7 0 4.746432 7.191434 3.479229 9 7 0 1.871136 7.726693 8.747188 10 7 0 -0.084927 9.145670 15.957163 11 6 0 5.184568 7.417916 1.456262 12 6 0 4.908882 5.969392 2.936617 13 6 0 4.399111 7.547562 4.832575 14 6 0 2.894336 7.321019 5.129448 15 6 0 2.003145 8.103148 4.109639 16 6 0 1.188486 7.401963 3.214669 17 6 0 0.434631 8.117158 2.295482 18 6 0 0.418938 9.513297 2.278929 19 6 0 1.253180 10.205698 3.141516 20 6 0 2.035440 9.495668 4.013355 21 6 0 2.541210 7.843407 6.467310 22 6 0 2.191479 7.121871 7.591935 23 6 0 1.765993 5.502242 9.344300 24 6 0 1.638466 6.848957 9.729027 25 6 0 1.271438 7.318930 11.074023 26 6 0 1.087533 6.426576 12.139293 27 6 0 0.738658 6.891997 13.397544 28 6 0 0.569122 8.267477 13.607051 29 6 0 0.752811 9.169275 12.548751 30 6 0 1.101081 8.693372 11.295468 31 6 0 0.208542 8.751646 14.903263 32 1 0 5.386029 7.880502 0.499300 33 1 0 4.813241 5.058813 3.509901 34 1 0 1.163156 6.319369 3.177387 35 1 0 -0.289609 10.011606 1.616955 36 1 0 2.550896 8.921259 6.593029 37 1 0 1.619748 4.619168 9.951730 38 1 0 1.218870 5.359186 11.999986 39 1 0 0.598447 6.196753 14.217768 40 1 0 0.621506 10.233088 12.713797 41 1 0 1.244347 9.382833 10.471226 42 1 0 4.654197 8.595586 4.973484 43 1 0 4.976276 6.932576 5.527167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088565 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811228 5.704975 5.639870 4.204128 4.794847 7 N 6.492995 5.423014 3.637252 4.008994 4.664693 8 N 5.283056 5.490801 3.725161 2.861195 3.645711 9 N 2.604140 7.645270 4.748278 4.206353 4.260713 10 N 9.347099 14.624495 11.591803 11.721013 11.640190 11 C 7.244645 5.529141 4.883256 4.602812 5.194107 12 C 5.537996 5.655179 4.998433 3.044342 3.761937 13 C 4.247176 5.835440 2.995877 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543399 3.621287 2.365947 2.466308 2.532721 16 C 5.051265 2.348253 3.635346 2.791882 2.493199 17 C 6.337701 1.348677 4.094289 4.179107 3.824843 18 C 7.075732 2.374163 3.628623 5.068305 4.832616 19 C 6.737842 3.629052 2.370866 4.898687 4.858419 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814846 2.875463 2.395538 2.693528 22 C 1.772495 6.664871 4.185680 2.866151 2.986675 23 C 1.683287 8.408789 6.604290 4.428969 4.369687 24 C 2.562544 8.546471 6.068889 4.898881 4.877911 25 C 3.992483 9.773112 7.075418 6.358698 6.313822 26 C 4.677350 10.845053 8.429291 7.301084 7.222739 27 C 6.056623 12.022432 9.445988 8.642473 8.556497 28 C 6.763736 12.233982 9.302679 9.136587 9.067903 29 C 6.318064 11.301491 8.099754 8.410631 8.370276 30 C 5.010551 10.044683 6.896059 7.027397 7.003096 31 C 8.187746 13.543268 10.547877 10.561443 10.485331 32 H 8.292370 5.824124 5.459593 5.620192 6.150593 33 H 4.970815 6.043360 5.590865 2.744230 3.456948 34 H 4.758395 2.556772 4.535619 2.447722 1.986687 35 H 8.069494 2.589290 4.541896 6.110754 5.812285 36 H 3.758851 6.099500 2.204059 3.376443 3.655303 37 H 2.415976 9.179942 7.672264 5.200609 5.096944 38 H 4.386778 10.877761 8.813336 7.142477 7.049972 39 H 6.740728 12.875562 10.471327 9.423101 9.320804 40 H 7.154161 11.661136 8.233986 9.044455 9.016738 41 H 4.968170 9.379511 5.957610 6.602694 6.610331 42 H 4.912396 6.233855 2.330829 3.303512 4.067945 43 H 3.881968 6.730133 3.886203 2.530457 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008151 6.936170 6.025382 0.000000 10 N 15.555553 14.364310 13.522571 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525103 12 C 1.321002 2.207850 1.346924 6.788132 14.302499 13 C 3.595904 2.433352 1.441876 4.663361 12.100289 14 C 4.352406 3.394919 2.484004 3.781475 11.377380 15 C 4.510348 3.316482 2.958760 4.654675 12.075211 16 C 4.499663 3.864032 3.573974 5.583926 12.924134 17 C 5.218716 4.490802 4.566164 6.621217 13.710190 18 C 5.917929 4.712019 5.055588 6.865800 13.692447 19 C 5.901296 4.252361 4.626299 6.160430 12.928844 20 C 5.221924 3.514929 3.597814 5.056228 12.135609 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738528 5.839172 4.842208 1.342773 8.902518 23 C 8.441590 7.957897 6.792308 2.305598 7.773701 24 C 8.859812 8.015609 6.988327 1.337372 6.858182 25 C 10.282539 9.325996 8.353008 2.437226 5.387185 26 C 11.268998 10.485608 9.432352 3.716277 4.831590 27 C 12.589703 11.710232 10.701631 4.858502 3.508416 28 C 13.005842 11.900977 11.008205 5.060233 2.592687 29 C 12.168486 10.898987 10.105300 4.217057 3.509934 30 C 10.799700 9.576660 8.754313 2.832169 4.831417 31 C 14.410153 13.253468 12.390935 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572879 13.986736 34 H 4.316102 4.223707 3.700198 5.788305 13.147941 35 H 6.750737 5.609903 6.064910 7.792937 14.367787 36 H 6.286643 4.767131 4.184307 2.555281 9.730618 37 H 9.153516 8.851915 7.634525 3.342279 7.711054 38 H 11.109000 10.540257 9.402347 4.075688 5.629973 39 H 13.381189 12.611081 11.554713 5.821314 3.491219 40 H 12.672818 11.249720 10.561436 4.855675 3.492986 41 H 10.215230 8.837885 8.121260 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768778 11.975103 43 H 3.976738 3.231239 2.076990 4.543242 11.802473 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270138 1.550420 0.000000 15 C 4.198977 3.791069 2.563584 1.563955 0.000000 16 C 4.365882 3.996364 3.598185 2.565707 1.398679 17 C 4.873924 5.004287 4.741137 3.836059 2.398250 18 C 5.270543 5.757727 5.121230 4.365677 2.801738 19 C 5.105646 5.599324 4.452218 3.868674 2.433193 20 C 4.557717 4.674469 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512211 3.559342 2.568562 3.622810 23 C 8.807816 7.152229 5.610019 4.727165 5.850011 24 C 9.018713 7.589867 5.664313 4.791260 5.769185 25 C 10.383820 9.014967 6.985004 6.162124 7.046491 26 C 11.484581 9.975017 8.100079 7.294004 8.253761 27 C 12.752918 11.299246 9.337418 8.555257 9.451507 28 C 13.025581 11.746186 9.600965 8.841502 9.606470 29 C 12.072739 10.950127 8.687049 7.940291 8.597591 30 C 10.729008 9.580699 7.345669 6.566499 7.266238 31 C 14.400052 13.154267 10.974035 10.236584 10.960998 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379750 4.186204 34 H 4.510081 3.769737 3.836601 2.794786 2.180949 35 H 6.059675 6.716049 6.196435 5.451088 3.887468 36 H 5.965119 5.257658 2.898644 2.195629 2.671434 37 H 9.628806 7.864688 6.519670 5.672652 6.812865 38 H 11.451430 9.804754 8.140927 7.338956 8.390589 39 H 13.615424 12.078737 10.215261 9.441008 10.381800 40 H 12.469115 11.495823 9.143085 8.436128 8.970903 41 H 10.032737 9.047139 6.716780 5.958870 6.533235 42 H 3.746872 3.333255 1.087786 2.178522 2.831395 43 H 4.105022 2.764636 1.092605 2.154889 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397456 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550269 4.681534 4.983483 4.277890 3.001277 22 C 4.499433 5.668291 6.090061 5.495145 4.297149 23 C 6.443201 7.635192 8.235448 7.801283 6.666261 24 C 6.553255 7.636435 8.005618 7.403476 6.311226 25 C 7.860230 8.854388 9.104707 8.441471 7.427982 26 C 8.978334 10.009244 10.353823 9.760594 8.737775 27 C 10.205555 11.173596 11.427906 10.790342 9.824650 28 C 10.446738 11.313367 11.397411 10.665462 9.782513 29 C 9.509905 10.312017 10.281005 9.477374 8.637398 30 C 8.183806 9.043004 9.079404 8.294408 7.385518 31 C 11.806997 12.625761 12.649039 11.897237 11.067124 32 H 5.022111 5.272440 5.523141 5.428469 5.117010 33 H 4.326242 5.477273 6.377117 6.268985 5.258833 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848424 3.904714 2.692649 37 H 7.301912 8.500504 9.179669 8.816048 7.695281 38 H 9.019737 10.119231 10.601674 10.097641 9.031254 39 H 11.084623 12.077073 12.392238 11.797613 10.820251 40 H 9.928251 10.632656 10.461625 9.593140 8.845377 41 H 7.522273 8.312663 8.234807 7.375760 6.507124 42 H 4.065627 5.020491 5.102964 4.185151 2.930851 43 H 4.462659 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730814 3.021040 2.508250 1.401755 27 C 7.223747 5.989043 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476127 5.552626 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748789 6.624677 5.695404 4.224394 32 H 6.611468 7.815762 9.848594 10.014797 11.360897 33 H 4.654284 5.271892 6.597164 7.208422 8.652656 34 H 3.878829 4.603226 6.249955 6.590172 7.960384 35 H 6.020013 7.085672 9.179963 8.917708 9.956079 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835906 3.486980 1.081747 2.240961 2.944414 38 H 6.207289 4.846023 2.715230 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958048 6.194995 5.919820 4.625517 3.406404 41 H 4.481409 3.781445 4.074441 2.669591 2.150301 42 H 2.694810 3.884984 6.083957 5.895806 7.091508 43 H 2.764603 3.471915 5.188668 5.366898 6.681520 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493214 13.745541 13.970164 12.973700 11.643830 33 H 9.498320 10.850267 11.413173 10.727712 9.359765 34 H 8.962866 10.244985 10.626660 9.803714 8.458308 35 H 11.201274 12.229946 12.146679 11.013642 9.866376 36 H 6.255071 7.328270 7.317880 6.226174 4.926137 37 H 2.887111 4.220866 5.270232 5.310326 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293040 9.444493 9.556881 8.540175 7.252701 43 H 7.687559 8.938785 9.299973 8.493710 7.168739 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831562 4.165781 0.000000 34 H 12.013469 5.238505 3.875912 0.000000 35 H 13.355210 6.164707 7.358837 4.263576 0.000000 36 H 8.635704 6.801080 5.435290 4.512456 5.832550 37 H 6.602011 10.685017 7.203392 6.999349 10.109030 38 H 4.578052 12.489516 9.224493 8.874870 11.477275 39 H 2.673838 14.627109 11.563642 11.055494 13.195538 40 H 2.675626 13.320258 11.360259 10.322485 11.136386 41 H 4.595024 10.901827 8.938356 7.911479 9.008135 42 H 10.880658 4.589689 3.830945 4.538116 6.141060 43 H 10.674806 5.132827 2.758067 4.520771 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610434 2.214426 0.000000 39 H 8.328963 4.661642 2.450510 0.000000 40 H 6.550362 6.335740 4.961985 4.307489 0.000000 41 H 4.118317 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057103 8.464484 10.375947 8.880116 43 H 3.312610 6.016219 7.647943 9.758758 9.028015 41 42 43 41 H 0.000000 42 H 6.517054 0.000000 43 H 6.661439 1.782106 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): 0.3149042 0.0583592 0.0551951 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 2801.6000268870 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2162 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2591 1220. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000370 -0.000000075 -0.000000131 2 9 -0.000001353 0.000000886 0.000000625 3 9 0.000000155 -0.000000123 -0.000000099 4 8 -0.000000878 -0.000000097 -0.000000209 5 1 -0.000000955 0.000000188 0.000000034 6 7 -0.000001678 -0.000000572 -0.000000798 7 7 -0.000000910 -0.000000552 -0.000000692 8 7 -0.000000949 -0.000000563 -0.000000619 9 7 0.000000482 0.000000035 -0.000000014 10 7 0.000002587 0.000000227 0.000000618 11 6 -0.000001376 -0.000000496 -0.000000757 12 6 -0.000001385 -0.000000536 -0.000000744 13 6 -0.000000570 -0.000000504 -0.000000518 14 6 -0.000000416 -0.000000059 -0.000000228 15 6 -0.000000555 0.000000132 0.000000105 16 6 -0.000000974 0.000000422 0.000000202 17 6 -0.000000999 0.000000635 0.000000404 18 6 -0.000000567 0.000000746 0.000000578 19 6 -0.000000267 0.000000120 0.000000324 20 6 -0.000000267 0.000000306 0.000000044 21 6 -0.000000035 -0.000000097 -0.000000180 22 6 0.000000030 0.000000006 0.000000090 23 6 0.000000079 0.000000029 0.000000041 24 6 0.000000488 -0.000000067 0.000000197 25 6 0.000000951 0.000000087 0.000000195 26 6 0.000000987 0.000000056 0.000000218 27 6 0.000001400 0.000000158 0.000000349 28 6 0.000001804 0.000000152 0.000000427 29 6 0.000001773 0.000000115 0.000000454 30 6 0.000001359 0.000000082 0.000000305 31 6 0.000002281 0.000000141 0.000000458 32 1 -0.000001487 -0.000000573 -0.000000783 33 1 -0.000001492 -0.000000541 -0.000000737 34 1 -0.000001244 0.000000400 0.000000201 35 1 -0.000000685 0.000000822 0.000000712 36 1 0.000000260 -0.000000054 -0.000000041 37 1 -0.000000034 0.000000001 0.000000015 38 1 0.000000668 0.000000033 0.000000140 39 1 0.000001425 0.000000109 0.000000318 40 1 0.000002089 0.000000152 0.000000475 41 1 0.000001325 0.000000098 0.000000287 42 1 -0.000000195 -0.000000554 -0.000000559 43 1 -0.000000499 -0.000000673 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 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 24 38 DE= -1.46D-11 DEPred=-5.57D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00285 0.00507 0.00669 0.00967 Eigenvalues --- 0.01129 0.01477 0.01532 0.01691 0.01787 Eigenvalues --- 0.01788 0.01841 0.01904 0.02006 0.02062 Eigenvalues --- 0.02065 0.02080 0.02128 0.02132 0.02164 Eigenvalues --- 0.02173 0.02178 0.02199 0.02204 0.02222 Eigenvalues --- 0.02327 0.02364 0.02405 0.02484 0.02508 Eigenvalues --- 0.02521 0.03743 0.04664 0.04936 0.05372 Eigenvalues --- 0.05493 0.06029 0.06687 0.07072 0.07366 Eigenvalues --- 0.07585 0.08460 0.09397 0.11514 0.12576 Eigenvalues --- 0.14521 0.15666 0.15868 0.15915 0.15939 Eigenvalues --- 0.16000 0.16006 0.16017 0.16031 0.16108 Eigenvalues --- 0.16204 0.16245 0.18786 0.20366 0.22007 Eigenvalues --- 0.22548 0.22857 0.23088 0.23522 0.23739 Eigenvalues --- 0.23919 0.24072 0.24287 0.24766 0.25004 Eigenvalues --- 0.25123 0.25285 0.25373 0.25792 0.26147 Eigenvalues --- 0.27483 0.28293 0.31775 0.33455 0.34197 Eigenvalues --- 0.34408 0.34710 0.34978 0.35229 0.35315 Eigenvalues --- 0.35334 0.35368 0.35445 0.35548 0.35805 Eigenvalues --- 0.35856 0.36006 0.36393 0.36574 0.39413 Eigenvalues --- 0.39751 0.40407 0.41218 0.41689 0.42382 Eigenvalues --- 0.42838 0.43724 0.44737 0.45550 0.45780 Eigenvalues --- 0.46433 0.46580 0.46678 0.47249 0.48674 Eigenvalues --- 0.49241 0.50401 0.51110 0.51679 0.52190 Eigenvalues --- 0.53561 0.53992 0.54172 0.55882 0.57488 Eigenvalues --- 0.59862 0.66566 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.02776585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04123 -0.04123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 -0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 0.00000 0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 -0.00000 0.00000 0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 -0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 0.00000 0.00000 0.00000 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D59 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 0.00000 0.00000 0.08323 D65 0.08243 0.00000 -0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 -0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 0.00000 -0.00000 0.00001 0.00001 0.07762 D72 -3.12272 0.00000 -0.00000 0.00001 0.00001 -3.12271 D73 -3.06791 0.00000 -0.00000 0.00000 0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 0.00000 0.00000 0.01495 D75 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 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-0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.515121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190570 5.354166 7.722184 2 9 0 -0.344542 7.429230 1.436091 3 9 0 2.935149 10.161295 4.811865 4 8 0 2.705768 5.928616 5.037236 5 1 0 1.759433 5.737542 4.980962 6 7 0 5.192620 6.072525 1.650563 7 7 0 4.919231 8.139516 2.530337 8 7 0 4.746434 7.191432 3.479219 9 7 0 1.871146 7.726691 8.747188 10 7 0 -0.084955 9.145675 15.957151 11 6 0 5.184560 7.417919 1.456251 12 6 0 4.908879 5.969391 2.936604 13 6 0 4.399121 7.547557 4.832569 14 6 0 2.894348 7.321016 5.129449 15 6 0 2.003151 8.103146 4.109646 16 6 0 1.188483 7.401964 3.214683 17 6 0 0.434622 8.117161 2.295502 18 6 0 0.418932 9.513300 2.278950 19 6 0 1.253182 10.205698 3.141530 20 6 0 2.035449 9.495666 4.013362 21 6 0 2.541226 7.843404 6.467312 22 6 0 2.191492 7.121869 7.591936 23 6 0 1.766001 5.502241 9.344302 24 6 0 1.638473 6.848956 9.729027 25 6 0 1.271439 7.318931 11.074021 26 6 0 1.087531 6.426578 12.139292 27 6 0 0.738650 6.892000 13.397541 28 6 0 0.569109 8.267480 13.607045 29 6 0 0.752801 9.169276 12.548744 30 6 0 1.101079 8.693372 11.295463 31 6 0 0.208522 8.751650 14.903254 32 1 0 5.386017 7.880506 0.499289 33 1 0 4.813238 5.058811 3.509885 34 1 0 1.163150 6.319370 3.177400 35 1 0 -0.289622 10.011610 1.616984 36 1 0 2.550915 8.921256 6.593031 37 1 0 1.619753 4.619168 9.951732 38 1 0 1.218872 5.359188 11.999987 39 1 0 0.598436 6.196757 14.217765 40 1 0 0.621492 10.233090 12.713787 41 1 0 1.244346 9.382833 10.471221 42 1 0 4.654211 8.595580 4.973480 43 1 0 4.976289 6.932568 5.527156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088557 0.000000 3 F 5.668584 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455853 4.580447 0.967070 0.000000 6 N 6.811235 5.704981 5.639862 4.204129 4.794846 7 N 6.492999 5.423024 3.637243 4.008995 4.664693 8 N 5.283061 5.490806 3.725155 2.861195 3.645710 9 N 2.604140 7.645253 4.748281 4.206354 4.260710 10 N 9.347099 14.624457 11.591804 11.721013 11.640183 11 C 7.244651 5.529151 4.883247 4.602813 5.194107 12 C 5.538003 5.655183 4.998427 3.044342 3.761936 13 C 4.247179 5.835443 2.995875 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543396 3.621287 2.365947 2.466308 2.532721 16 C 5.051259 2.348253 3.635346 2.791883 2.493196 17 C 6.337694 1.348677 4.094289 4.179108 3.824841 18 C 7.075726 2.374163 3.628623 5.068306 4.832614 19 C 6.737837 3.629051 2.370866 4.898687 4.858417 20 C 5.561605 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814841 2.875465 2.395538 2.693527 22 C 1.772495 6.664860 4.185682 2.866152 2.986674 23 C 1.683287 8.408774 6.604293 4.428970 4.369685 24 C 2.562544 8.546452 6.068892 4.898882 4.877909 25 C 3.992483 9.773088 7.075420 6.358699 6.313818 26 C 4.677351 10.845029 8.429294 7.301086 7.222736 27 C 6.056624 12.022404 9.445991 8.642474 8.556493 28 C 6.763736 12.233950 9.302681 9.136586 9.067897 29 C 6.318064 11.301458 8.099756 8.410630 8.370270 30 C 5.010551 10.044654 6.896061 7.027397 7.003091 31 C 8.187746 13.543232 10.547878 10.561442 10.485325 32 H 8.292375 5.824136 5.459584 5.620194 6.150593 33 H 4.970823 6.043361 5.590860 2.744229 3.456945 34 H 4.758389 2.556771 4.535619 2.447723 1.986684 35 H 8.069486 2.589290 4.541895 6.110755 5.812283 36 H 3.758851 6.099494 2.204062 3.376443 3.655303 37 H 2.415976 9.179925 7.672267 5.200610 5.096942 38 H 4.386779 10.877740 8.813339 7.142479 7.049970 39 H 6.740729 12.875534 10.471330 9.423102 9.320800 40 H 7.154161 11.661101 8.233987 9.044453 9.016731 41 H 4.968169 9.379482 5.957611 6.602693 6.610325 42 H 4.912399 6.233860 2.330827 3.303512 4.067945 43 H 3.881974 6.730135 3.886202 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008155 6.936172 6.025386 0.000000 10 N 15.555562 14.364316 13.522580 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014475 15.525110 12 C 1.321002 2.207850 1.346924 6.788138 14.302511 13 C 3.595904 2.433352 1.441876 4.663367 12.100299 14 C 4.352405 3.394919 2.484004 3.781475 11.377379 15 C 4.510347 3.316484 2.958760 4.654668 12.075199 16 C 4.499666 3.864039 3.573979 5.583914 12.924112 17 C 5.218719 4.490810 4.566168 6.621203 13.710159 18 C 5.917931 4.712025 5.055591 6.865785 13.692415 19 C 5.901294 4.252362 4.626299 6.160419 12.928821 20 C 5.221920 3.514927 3.597812 5.056222 12.135597 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738532 5.839174 4.842211 1.342772 8.902518 23 C 8.441597 7.957902 6.792315 2.305598 7.773701 24 C 8.859819 8.015613 6.988334 1.337372 6.858182 25 C 10.282546 9.326001 8.353015 2.437226 5.387185 26 C 11.269008 10.485614 9.432361 3.716277 4.831590 27 C 12.589713 11.710238 10.701640 4.858502 3.508416 28 C 13.005850 11.900983 11.008214 5.060233 2.592687 29 C 12.168492 10.898992 10.105308 4.217057 3.509934 30 C 10.799706 9.576663 8.754319 2.832169 4.831417 31 C 14.410162 13.253474 12.390944 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966929 16.446206 33 H 2.151424 3.234423 2.133887 6.572886 13.986750 34 H 4.316109 4.223715 3.700204 5.788294 13.147920 35 H 6.750740 5.609911 6.064914 7.792918 14.367746 36 H 6.286641 4.767129 4.184306 2.555281 9.730618 37 H 9.153525 8.851921 7.634533 3.342279 7.711055 38 H 11.109010 10.540264 9.402356 4.075689 5.629973 39 H 13.381200 12.611088 11.554723 5.821314 3.491219 40 H 12.672823 11.249723 10.561443 4.855675 3.492985 41 H 10.215234 8.837887 8.121265 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768783 11.975113 43 H 3.976738 3.231239 2.076990 4.543253 11.802492 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198977 3.791068 2.563585 1.563955 0.000000 16 C 4.365888 3.996366 3.598187 2.565708 1.398679 17 C 4.873931 5.004289 4.741140 3.836060 2.398250 18 C 5.270548 5.757728 5.121232 4.365677 2.801738 19 C 5.105645 5.599322 4.452219 3.868674 2.433193 20 C 4.557714 4.674466 3.170675 2.590842 1.396218 21 C 5.681460 4.645816 2.492325 1.479007 2.432196 22 C 6.833209 5.512215 3.559346 2.568562 3.622806 23 C 8.807822 7.152238 5.610025 4.727166 5.850006 24 C 9.018718 7.589875 5.664320 4.791261 5.769179 25 C 10.383825 9.014976 6.985012 6.162124 7.046482 26 C 11.484588 9.975028 8.100088 7.294005 8.253754 27 C 12.752926 11.299258 9.337427 8.555258 9.451498 28 C 13.025587 11.746196 9.600974 8.841502 9.606459 29 C 12.072743 10.950136 8.687058 7.940291 8.597579 30 C 10.729012 9.580707 7.345677 6.566499 7.266227 31 C 14.400058 13.154278 10.974045 10.236583 10.960986 32 H 1.081826 3.133772 4.456695 5.287705 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186202 34 H 4.510090 3.769742 3.836605 2.794787 2.180950 35 H 6.059681 6.716051 6.196438 5.451088 3.887468 36 H 5.965116 5.257657 2.898644 2.195629 2.671431 37 H 9.628813 7.864697 6.519676 5.672652 6.812860 38 H 11.451438 9.804765 8.140936 7.338957 8.390583 39 H 13.615432 12.078750 10.215271 9.441009 10.381792 40 H 12.469118 11.495831 9.143094 8.436127 8.970891 41 H 10.032739 9.047145 6.716787 5.958869 6.533224 42 H 3.746872 3.333255 1.087786 2.178522 2.831398 43 H 4.105023 2.764637 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550265 4.681530 4.983478 4.277887 3.001275 22 C 4.499426 5.668282 6.090052 5.495138 4.297146 23 C 6.443191 7.635179 8.235435 7.801274 6.666257 24 C 6.553243 7.636419 8.005602 7.403465 6.311220 25 C 7.860215 8.854368 9.104686 8.441456 7.427975 26 C 8.978319 10.009224 10.353802 9.760580 8.737768 27 C 10.205539 11.173572 11.427882 10.790325 9.824642 28 C 10.446719 11.313341 11.397383 10.665442 9.782502 29 C 9.509885 10.311990 10.280976 9.477353 8.637387 30 C 8.183788 9.042980 9.079378 8.294389 7.385508 31 C 11.806976 12.625732 12.649009 11.897215 11.067113 32 H 5.022117 5.272448 5.523146 5.428469 5.117006 33 H 4.326242 5.477273 6.377116 6.268982 5.258830 34 H 1.083531 2.130856 3.400332 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946860 4.857368 4.848418 3.904710 2.692647 37 H 7.301902 8.500491 9.179656 8.816039 7.695277 38 H 9.019725 10.119214 10.601656 10.097629 9.031248 39 H 11.084606 12.077050 12.392214 11.797597 10.820243 40 H 9.928230 10.632627 10.461594 9.593117 8.845365 41 H 7.522254 8.312638 8.234782 7.375741 6.507113 42 H 4.065631 5.020496 5.102968 4.185154 2.930853 43 H 4.462661 5.698560 6.162834 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789340 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402550 31 C 8.799519 7.748788 6.624677 5.695404 4.224393 32 H 6.611468 7.815764 9.848600 10.014801 11.360901 33 H 4.654286 5.271898 6.597174 7.208431 8.652667 34 H 3.878826 4.603218 6.249945 6.590160 7.960369 35 H 6.020007 7.085660 9.179948 8.917688 9.956053 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207290 4.846024 2.715231 2.748224 2.168126 39 H 8.158149 6.877155 5.059269 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481409 3.781444 4.074440 2.669591 2.150301 42 H 2.694811 3.884987 6.083962 5.895812 7.091515 43 H 2.764606 3.471923 5.188679 5.366910 6.681534 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493220 13.745547 13.970168 12.973703 11.643832 33 H 9.498334 10.850281 11.413186 10.727723 9.359775 34 H 8.962852 10.244968 10.626641 9.803694 8.458290 35 H 11.201248 12.229915 12.146644 11.013607 9.866344 36 H 6.255072 7.328270 7.317880 6.226174 4.926137 37 H 2.887112 4.220867 5.270233 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293047 9.444501 9.556890 8.540184 7.252709 43 H 7.687574 8.938802 9.299990 8.493727 7.168755 31 32 33 34 35 31 C 0.000000 32 H 15.331000 0.000000 33 H 12.831575 4.165781 0.000000 34 H 12.013448 5.238515 3.875914 0.000000 35 H 13.355172 6.164716 7.358837 4.263576 0.000000 36 H 8.635704 6.801077 5.435290 4.512453 5.832543 37 H 6.602012 10.685024 7.203403 6.999338 10.109014 38 H 4.578052 12.489524 9.224507 8.874858 11.477253 39 H 2.673838 14.627116 11.563657 11.055477 13.195508 40 H 2.675626 13.320259 11.360269 10.322464 11.136347 41 H 4.595024 10.901827 8.938364 7.911461 9.008103 42 H 10.880667 4.589690 3.830945 4.538120 6.141065 43 H 10.674824 5.132827 2.758067 4.520773 7.245672 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610435 2.214427 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550362 6.335740 4.961985 4.307489 0.000000 41 H 4.118317 4.806590 4.304357 4.960330 2.477900 42 H 2.674484 7.057108 8.464490 10.375956 8.880125 43 H 3.312613 6.016230 7.647957 9.758775 9.028032 41 42 43 41 H 0.000000 42 H 6.517062 0.000000 43 H 6.661454 1.782106 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): 0.3149037 0.0583593 0.0551952 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 2801.6002078298 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1340. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3082 2932. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000374 -0.000000038 -0.000000120 2 9 -0.000001390 0.000000839 0.000000581 3 9 0.000000153 -0.000000118 -0.000000047 4 8 -0.000000875 -0.000000094 -0.000000243 5 1 -0.000000939 0.000000177 0.000000049 6 7 -0.000001632 -0.000000568 -0.000000812 7 7 -0.000000961 -0.000000499 -0.000000649 8 7 -0.000000895 -0.000000499 -0.000000671 9 7 0.000000518 0.000000027 0.000000089 10 7 0.000002616 0.000000206 0.000000602 11 6 -0.000001373 -0.000000590 -0.000000701 12 6 -0.000001435 -0.000000557 -0.000000771 13 6 -0.000000501 -0.000000524 -0.000000535 14 6 -0.000000581 -0.000000028 -0.000000225 15 6 -0.000000521 0.000000133 0.000000046 16 6 -0.000000917 0.000000393 0.000000239 17 6 -0.000000978 0.000000711 0.000000463 18 6 -0.000000596 0.000000719 0.000000539 19 6 -0.000000237 0.000000159 0.000000348 20 6 -0.000000302 0.000000226 0.000000035 21 6 -0.000000038 -0.000000058 -0.000000059 22 6 0.000000045 -0.000000048 -0.000000055 23 6 0.000000035 -0.000000019 0.000000005 24 6 0.000000473 0.000000047 0.000000136 25 6 0.000000931 0.000000072 0.000000225 26 6 0.000000987 0.000000062 0.000000195 27 6 0.000001400 0.000000049 0.000000316 28 6 0.000001821 0.000000109 0.000000389 29 6 0.000001793 0.000000183 0.000000355 30 6 0.000001350 0.000000079 0.000000276 31 6 0.000002222 0.000000227 0.000000630 32 1 -0.000001490 -0.000000570 -0.000000765 33 1 -0.000001474 -0.000000540 -0.000000744 34 1 -0.000001233 0.000000403 0.000000205 35 1 -0.000000664 0.000000826 0.000000686 36 1 0.000000252 -0.000000087 -0.000000037 37 1 -0.000000005 -0.000000003 0.000000039 38 1 0.000000680 0.000000035 0.000000139 39 1 0.000001430 0.000000107 0.000000335 40 1 0.000002099 0.000000173 0.000000492 41 1 0.000001335 0.000000090 0.000000305 42 1 -0.000000223 -0.000000561 -0.000000580 43 1 -0.000000506 -0.000000654 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000027 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= 1.55D-11 DEPred=-1.52D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00282 0.00477 0.00526 0.00947 Eigenvalues --- 0.01127 0.01472 0.01514 0.01694 0.01779 Eigenvalues --- 0.01793 0.01850 0.01874 0.02028 0.02064 Eigenvalues --- 0.02071 0.02111 0.02129 0.02133 0.02169 Eigenvalues --- 0.02173 0.02178 0.02200 0.02206 0.02221 Eigenvalues --- 0.02305 0.02355 0.02413 0.02474 0.02510 Eigenvalues --- 0.02525 0.03770 0.04695 0.04937 0.05446 Eigenvalues --- 0.05530 0.06223 0.06656 0.07149 0.07288 Eigenvalues --- 0.07578 0.08458 0.09391 0.11386 0.12740 Eigenvalues --- 0.14824 0.15695 0.15755 0.15882 0.15947 Eigenvalues --- 0.15998 0.16006 0.16014 0.16029 0.16089 Eigenvalues --- 0.16186 0.16224 0.18557 0.21083 0.22020 Eigenvalues --- 0.22548 0.22938 0.23096 0.23587 0.23748 Eigenvalues --- 0.23844 0.24081 0.24209 0.24756 0.25030 Eigenvalues --- 0.25124 0.25303 0.25391 0.25808 0.26222 Eigenvalues --- 0.27466 0.28299 0.31687 0.33138 0.34165 Eigenvalues --- 0.34403 0.34705 0.34977 0.35225 0.35322 Eigenvalues --- 0.35352 0.35380 0.35445 0.35549 0.35806 Eigenvalues --- 0.35861 0.35954 0.36466 0.36693 0.39757 Eigenvalues --- 0.40173 0.40986 0.41364 0.41741 0.42388 Eigenvalues --- 0.42852 0.43671 0.44758 0.45559 0.45725 Eigenvalues --- 0.46543 0.46660 0.46707 0.47274 0.48678 Eigenvalues --- 0.49042 0.50344 0.51482 0.51722 0.52216 Eigenvalues --- 0.53447 0.54045 0.54253 0.55848 0.57426 Eigenvalues --- 0.59759 0.65780 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.27970449D-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= 3.22804667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58842 R31 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93385 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85162 0.00000 0.00000 0.00001 0.00001 1.85163 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13006 -0.00000 0.00000 0.00000 0.00000 2.13006 A29 2.05934 -0.00000 0.00000 0.00000 0.00000 2.05934 A30 2.07373 -0.00000 0.00000 0.00000 0.00000 2.07374 A31 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A36 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A37 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 A38 2.14238 0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07272 0.00000 0.00000 0.00000 0.00000 2.07273 A40 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 -0.00000 0.00000 -0.00000 -0.00000 2.15039 A43 2.22999 0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 A45 2.01174 -0.00000 0.00000 0.00000 0.00000 2.01174 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A49 1.95058 -0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 1.99529 -0.00000 0.00000 0.00000 0.00000 1.99529 A53 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A54 2.18779 -0.00000 0.00000 -0.00000 -0.00000 2.18779 A55 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 -0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 -0.00000 0.00000 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0.00000 0.01007 D27 -3.07971 0.00000 0.00000 0.00000 0.00000 -3.07971 D28 -0.00885 -0.00000 0.00000 -0.00000 -0.00000 -0.00885 D29 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14113 -0.00000 0.00000 -0.00000 -0.00000 1.14113 D31 -0.97571 0.00000 0.00000 0.00000 0.00000 -0.97571 D32 -3.02494 -0.00000 0.00000 -0.00000 -0.00000 -3.02495 D33 -3.05045 -0.00000 0.00000 -0.00000 -0.00000 -3.05045 D34 1.11590 0.00000 0.00000 -0.00000 -0.00000 1.11590 D35 -0.93334 -0.00000 0.00000 -0.00000 -0.00000 -0.93335 D36 -0.96186 -0.00000 0.00000 -0.00000 -0.00000 -0.96186 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15525 -0.00000 0.00000 -0.00000 -0.00000 1.15525 D39 -0.04212 -0.00000 0.00000 -0.00001 -0.00001 -0.04213 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 0.00000 -0.00001 -0.00001 2.00240 D42 -1.08526 -0.00000 0.00000 -0.00001 -0.00001 -1.08526 D43 -2.18297 -0.00000 0.00000 -0.00001 -0.00001 -2.18298 D44 1.01255 -0.00000 0.00000 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-3.13871 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08323 -0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 -0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 -0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07762 -0.00000 0.00000 -0.00001 -0.00001 0.07761 D72 -3.12271 -0.00000 0.00000 -0.00001 -0.00001 -3.12272 D73 -3.06791 -0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 -0.00001 -0.00001 0.01495 D75 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08466 0.00000 0.00000 0.00001 0.00001 -3.08464 D80 0.05725 0.00000 0.00000 0.00001 0.00001 0.05726 D81 0.06745 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-0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 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 0.000024 0.000004 NO Predicted change in Energy=-3.650200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190549 5.354168 7.722180 2 9 0 -0.344508 7.429231 1.436041 3 9 0 2.935124 10.161300 4.811868 4 8 0 2.705745 5.928620 5.037234 5 1 0 1.759410 5.737547 4.980957 6 7 0 5.192632 6.072521 1.650586 7 7 0 4.919236 8.139514 2.530354 8 7 0 4.746428 7.191431 3.479236 9 7 0 1.871126 7.726693 8.747188 10 7 0 -0.084910 9.145668 15.957171 11 6 0 5.184576 7.417915 1.456272 12 6 0 4.908877 5.969389 2.936624 13 6 0 4.399102 7.547559 4.832581 14 6 0 2.894325 7.321020 5.129447 15 6 0 2.003141 8.103150 4.109634 16 6 0 1.188488 7.401966 3.214657 17 6 0 0.434640 8.117163 2.295464 18 6 0 0.418950 9.513302 2.278912 19 6 0 1.253185 10.205700 3.141505 20 6 0 2.035438 9.495670 4.013350 21 6 0 2.541196 7.843408 6.467309 22 6 0 2.191466 7.121871 7.591934 23 6 0 1.765988 5.502241 9.344301 24 6 0 1.638461 6.848957 9.729028 25 6 0 1.271437 7.318929 11.074025 26 6 0 1.087552 6.426576 12.139300 27 6 0 0.738682 6.891997 13.397552 28 6 0 0.569131 8.267476 13.607056 29 6 0 0.752800 9.169272 12.548751 30 6 0 1.101066 8.693369 11.295467 31 6 0 0.208556 8.751644 14.903270 32 1 0 5.386044 7.880500 0.499312 33 1 0 4.813230 5.058810 3.509906 34 1 0 1.163159 6.319373 3.177374 35 1 0 -0.289592 10.011611 1.616932 36 1 0 2.550880 8.921259 6.593028 37 1 0 1.619745 4.619168 9.951731 38 1 0 1.218902 5.359187 11.999995 39 1 0 0.598486 6.196753 14.217779 40 1 0 0.621484 10.233085 12.713796 41 1 0 1.244317 9.382830 10.471222 42 1 0 4.654190 8.595583 4.973492 43 1 0 4.976262 6.932572 5.527176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088578 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455860 4.580446 0.967070 0.000000 6 N 6.811225 5.704964 5.639872 4.204129 4.794850 7 N 6.492992 5.423009 3.637256 4.008995 4.664697 8 N 5.283051 5.490795 3.725164 2.861195 3.645713 9 N 2.604140 7.645285 4.748278 4.206354 4.260713 10 N 9.347099 14.624526 11.591802 11.721014 11.640192 11 C 7.244643 5.529133 4.883260 4.602813 5.194112 12 C 5.537992 5.655170 4.998435 3.044341 3.761939 13 C 4.247170 5.835437 2.995880 2.351660 3.204081 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543404 3.621287 2.365947 2.466308 2.532723 16 C 5.051274 2.348254 3.635346 2.791882 2.493203 17 C 6.337712 1.348677 4.094289 4.179107 3.824847 18 C 7.075742 2.374163 3.628623 5.068305 4.832619 19 C 6.737848 3.629051 2.370866 4.898686 4.858419 20 C 5.561611 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814850 2.875462 2.395538 2.693526 22 C 1.772496 6.664882 4.185680 2.866151 2.986675 23 C 1.683287 8.408808 6.604290 4.428969 4.369690 24 C 2.562544 8.546491 6.068888 4.898882 4.877913 25 C 3.992483 9.773136 7.075417 6.358699 6.313824 26 C 4.677350 10.845084 8.429290 7.301085 7.222744 27 C 6.056623 12.022465 9.445987 8.642474 8.556502 28 C 6.763736 12.234010 9.302678 9.136587 9.067905 29 C 6.318064 11.301511 8.099754 8.410631 8.370276 30 C 5.010551 10.044701 6.896060 7.027398 7.003096 31 C 8.187746 13.543298 10.547876 10.561443 10.485334 32 H 8.292368 5.824116 5.459597 5.620194 6.150599 33 H 4.970809 6.043349 5.590866 2.744229 3.456948 34 H 4.758404 2.556772 4.535618 2.447721 1.986692 35 H 8.069506 2.589291 4.541896 6.110754 5.812288 36 H 3.758852 6.099503 2.204058 3.376443 3.655301 37 H 2.415976 9.179963 7.672264 5.200610 5.096948 38 H 4.386778 10.877796 8.813334 7.142478 7.049979 39 H 6.740729 12.875600 10.471326 9.423102 9.320810 40 H 7.154161 11.661153 8.233987 9.044455 9.016737 41 H 4.968169 9.379521 5.957611 6.602694 6.610327 42 H 4.912391 6.233853 2.330832 3.303512 4.067945 43 H 3.881959 6.730130 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025378 0.000000 10 N 15.555547 14.364304 13.522563 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014471 15.525098 12 C 1.321002 2.207850 1.346924 6.788129 14.302492 13 C 3.595904 2.433352 1.441876 4.663357 12.100281 14 C 4.352407 3.394921 2.484005 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654681 12.075220 16 C 4.499657 3.864030 3.573970 5.583936 12.924152 17 C 5.218708 4.490799 4.566159 6.621230 13.710214 18 C 5.917923 4.712016 5.055584 6.865813 13.692472 19 C 5.901292 4.252360 4.626297 6.160438 12.928861 20 C 5.221923 3.514930 3.597813 5.056233 12.135618 21 C 5.776415 4.608945 3.770504 2.379173 9.932260 22 C 6.738527 5.839171 4.842205 1.342773 8.902518 23 C 8.441585 7.957893 6.792303 2.305598 7.773701 24 C 8.859808 8.015605 6.988322 1.337372 6.858182 25 C 10.282534 9.325992 8.353002 2.437226 5.387185 26 C 11.268991 10.485600 9.432342 3.716277 4.831590 27 C 12.589695 11.710224 10.701621 4.858502 3.508416 28 C 13.005836 11.900972 11.008198 5.060233 2.592687 29 C 12.168483 10.898986 10.105297 4.217058 3.509934 30 C 10.799699 9.576659 8.754311 2.832169 4.831417 31 C 14.410147 13.253462 12.390928 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446197 33 H 2.151424 3.234423 2.133888 6.572875 13.986728 34 H 4.316095 4.223703 3.700193 5.788315 13.147958 35 H 6.750729 5.609900 6.064906 7.792951 14.367818 36 H 6.286644 4.767133 4.184308 2.555281 9.730618 37 H 9.153511 8.851910 7.634519 3.342279 7.711054 38 H 11.108989 10.540246 9.402334 4.075688 5.629973 39 H 13.381179 12.611071 11.554701 5.821314 3.491219 40 H 12.672817 11.249720 10.561435 4.855676 3.492985 41 H 10.215232 8.837888 8.121261 2.471432 5.649665 42 H 4.206836 2.499435 2.052548 4.768773 11.975093 43 H 3.976739 3.231238 2.076990 4.543234 11.802459 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270138 1.550420 0.000000 15 C 4.198976 3.791067 2.563583 1.563955 0.000000 16 C 4.365878 3.996357 3.598182 2.565707 1.398679 17 C 4.873919 5.004279 4.741135 3.836059 2.398250 18 C 5.270539 5.757721 5.121229 4.365677 2.801738 19 C 5.105643 5.599320 4.452217 3.868673 2.433192 20 C 4.557717 4.674468 3.170675 2.590842 1.396218 21 C 5.681461 4.645815 2.492323 1.479007 2.432201 22 C 6.833205 5.512209 3.559338 2.568562 3.622815 23 C 8.807812 7.152224 5.610012 4.727165 5.850018 24 C 9.018710 7.589862 5.664307 4.791260 5.769192 25 C 10.383816 9.014961 6.984997 6.162124 7.046499 26 C 11.484574 9.975008 8.100068 7.294003 8.253771 27 C 12.752911 11.299237 9.337407 8.555257 9.451518 28 C 13.025577 11.746179 9.600957 8.841502 9.606478 29 C 12.072738 10.950124 8.687045 7.940292 8.597597 30 C 10.729007 9.580697 7.345666 6.566500 7.266244 31 C 14.400047 13.154260 10.974027 10.236584 10.961007 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186201 34 H 4.510076 3.769729 3.836597 2.794785 2.180949 35 H 6.059669 6.716042 6.196434 5.451088 3.887468 36 H 5.965120 5.257658 2.898645 2.195629 2.671435 37 H 9.628802 7.864681 6.519662 5.672652 6.812872 38 H 11.451420 9.804741 8.140913 7.338954 8.390600 39 H 13.615415 12.078726 10.215248 9.441008 10.381811 40 H 12.469115 11.495822 9.143084 8.436129 8.970909 41 H 10.032740 9.047140 6.716782 5.958871 6.533239 42 H 3.746872 3.333255 1.087786 2.178522 2.831395 43 H 4.105022 2.764637 1.092605 2.154889 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369735 0.000000 21 C 3.550272 4.681538 4.983487 4.277892 3.001279 22 C 4.499441 5.668300 6.090070 5.495151 4.297153 23 C 6.443214 7.635208 8.235463 7.801292 6.666267 24 C 6.553268 7.636451 8.005634 7.403486 6.311232 25 C 7.860245 8.854408 9.104726 8.441484 7.427990 26 C 8.978353 10.009269 10.353847 9.760610 8.737784 27 C 10.205575 11.173622 11.427932 10.790359 9.824660 28 C 10.446755 11.313390 11.397434 10.665477 9.782521 29 C 9.509917 10.312035 10.281022 9.477386 8.637405 30 C 8.183817 9.043019 9.079419 8.294418 7.385524 31 C 11.807014 12.625785 12.649063 11.897253 11.067133 32 H 5.022108 5.272435 5.523137 5.428468 5.117011 33 H 4.326234 5.477265 6.377111 6.268980 5.258831 34 H 1.083531 2.130857 3.400333 3.887535 3.398321 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946866 4.857375 4.848426 3.904716 2.692650 37 H 7.301926 8.500521 9.179685 8.816058 7.695287 38 H 9.019758 10.119259 10.601700 10.097658 9.031263 39 H 11.084645 12.077103 12.392267 11.797632 10.820261 40 H 9.928261 10.632670 10.461640 9.593151 8.845383 41 H 7.522279 8.312671 8.234817 7.375767 6.507128 42 H 4.065625 5.020490 5.102963 4.185151 2.930852 43 H 4.462657 5.698556 6.162831 5.501463 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476127 5.552626 4.974150 3.757539 2.422307 30 C 5.109552 4.168302 3.799009 2.478787 1.402550 31 C 8.799519 7.748789 6.624677 5.695404 4.224394 32 H 6.611469 7.815762 9.848592 10.014795 11.360894 33 H 4.654283 5.271889 6.597157 7.208415 8.652649 34 H 3.878832 4.603233 6.249967 6.590185 7.960398 35 H 6.020017 7.085682 9.179981 8.917727 9.956101 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486981 1.081747 2.240961 2.944414 38 H 6.207288 4.846023 2.715230 2.748224 2.168126 39 H 8.158148 6.877155 5.059268 4.653580 3.405192 40 H 6.958049 6.194995 5.919819 4.625517 3.406404 41 H 4.481410 3.781445 4.074440 2.669591 2.150301 42 H 2.694810 3.884980 6.083950 5.895799 7.091500 43 H 2.764602 3.471908 5.188656 5.366886 6.681508 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493208 13.745535 13.970160 12.973700 11.643829 33 H 9.498310 10.850256 11.413166 10.727708 9.359762 34 H 8.962885 10.245005 10.626676 9.803725 8.458318 35 H 11.201304 12.229977 12.146707 11.013663 9.866394 36 H 6.255070 7.328269 7.317880 6.226174 4.926138 37 H 2.887111 4.220866 5.270232 5.310325 4.321316 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293027 9.444480 9.556872 8.540171 7.252697 43 H 7.687541 8.938767 9.299960 8.493703 7.168733 31 32 33 34 35 31 C 0.000000 32 H 15.330991 0.000000 33 H 12.831554 4.165781 0.000000 34 H 12.013486 5.238501 3.875902 0.000000 35 H 13.355240 6.164702 7.358830 4.263576 0.000000 36 H 8.635704 6.801081 5.435290 4.512457 5.832553 37 H 6.602011 10.685014 7.203384 6.999363 10.109050 38 H 4.578053 12.489508 9.224480 8.874891 11.477307 39 H 2.673838 14.627100 11.563629 11.055516 13.195573 40 H 2.675626 13.320259 11.360257 10.322494 11.136403 41 H 4.595024 10.901830 8.938356 7.911484 9.008146 42 H 10.880648 4.589689 3.830945 4.538113 6.141059 43 H 10.674792 5.132826 2.758068 4.520768 7.245668 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610432 2.214427 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550363 6.335739 4.961985 4.307489 0.000000 41 H 4.118319 4.806589 4.304357 4.960330 2.477900 42 H 2.674485 7.057095 8.464467 10.375932 8.880114 43 H 3.312612 6.016206 7.647920 9.758737 9.028011 41 42 43 41 H 0.000000 42 H 6.517057 0.000000 43 H 6.661440 1.782106 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): 0.3149047 0.0583591 0.0551951 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 2801.5998017291 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000019 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3262 376. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000399 -0.000000033 -0.000000055 2 9 -0.000001375 0.000000870 0.000000611 3 9 0.000000171 -0.000000107 -0.000000085 4 8 -0.000000892 -0.000000045 -0.000000188 5 1 -0.000000976 0.000000171 0.000000022 6 7 -0.000001689 -0.000000557 -0.000000839 7 7 -0.000000911 -0.000000564 -0.000000615 8 7 -0.000000977 -0.000000562 -0.000000670 9 7 0.000000450 -0.000000024 0.000000022 10 7 0.000002597 0.000000209 0.000000595 11 6 -0.000001375 -0.000000547 -0.000000758 12 6 -0.000001363 -0.000000484 -0.000000671 13 6 -0.000000531 -0.000000479 -0.000000537 14 6 -0.000000433 -0.000000144 -0.000000183 15 6 -0.000000490 0.000000103 0.000000142 16 6 -0.000000984 0.000000379 0.000000179 17 6 -0.000001013 0.000000532 0.000000429 18 6 -0.000000651 0.000000599 0.000000466 19 6 -0.000000226 0.000000579 0.000000350 20 6 -0.000000223 0.000000144 0.000000118 21 6 -0.000000041 -0.000000098 -0.000000110 22 6 0.000000079 -0.000000034 0.000000075 23 6 0.000000109 0.000000027 -0.000000042 24 6 0.000000537 -0.000000012 0.000000090 25 6 0.000000957 0.000000081 0.000000178 26 6 0.000000977 0.000000065 0.000000238 27 6 0.000001402 0.000000166 0.000000331 28 6 0.000001809 0.000000116 0.000000405 29 6 0.000001778 0.000000103 0.000000449 30 6 0.000001357 0.000000100 0.000000314 31 6 0.000002265 0.000000170 0.000000493 32 1 -0.000001493 -0.000000570 -0.000000785 33 1 -0.000001488 -0.000000551 -0.000000749 34 1 -0.000001249 0.000000414 0.000000196 35 1 -0.000000705 0.000000853 0.000000695 36 1 0.000000253 -0.000000079 -0.000000052 37 1 -0.000000050 0.000000044 -0.000000012 38 1 0.000000662 0.000000032 0.000000139 39 1 0.000001421 0.000000108 0.000000317 40 1 0.000002092 0.000000159 0.000000480 41 1 0.000001323 0.000000093 0.000000297 42 1 -0.000000206 -0.000000558 -0.000000563 43 1 -0.000000496 -0.000000666 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= -9.09D-13 DEPred=-3.65D-12 R= 2.49D-01 Trust test= 2.49D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00310 0.00510 0.00605 0.00946 Eigenvalues --- 0.01163 0.01480 0.01533 0.01696 0.01788 Eigenvalues --- 0.01813 0.01835 0.01898 0.02031 0.02064 Eigenvalues --- 0.02071 0.02104 0.02128 0.02132 0.02171 Eigenvalues --- 0.02174 0.02177 0.02200 0.02206 0.02228 Eigenvalues --- 0.02313 0.02359 0.02411 0.02472 0.02508 Eigenvalues --- 0.02524 0.03785 0.04693 0.04937 0.05418 Eigenvalues --- 0.05538 0.06221 0.06652 0.07192 0.07331 Eigenvalues --- 0.07570 0.08459 0.09391 0.11333 0.12725 Eigenvalues --- 0.14808 0.15650 0.15827 0.15903 0.15948 Eigenvalues --- 0.15998 0.16006 0.16014 0.16028 0.16090 Eigenvalues --- 0.16200 0.16299 0.18639 0.21013 0.22016 Eigenvalues --- 0.22571 0.22884 0.23078 0.23598 0.23736 Eigenvalues --- 0.23878 0.24088 0.24197 0.24753 0.25030 Eigenvalues --- 0.25123 0.25302 0.25388 0.25810 0.26222 Eigenvalues --- 0.27461 0.28331 0.31529 0.32859 0.34194 Eigenvalues --- 0.34397 0.34706 0.34979 0.35228 0.35322 Eigenvalues --- 0.35353 0.35381 0.35445 0.35550 0.35808 Eigenvalues --- 0.35858 0.35935 0.36449 0.36664 0.39748 Eigenvalues --- 0.40251 0.40792 0.41188 0.41691 0.42388 Eigenvalues --- 0.42888 0.43601 0.44763 0.45549 0.45713 Eigenvalues --- 0.46551 0.46639 0.46717 0.47298 0.48654 Eigenvalues --- 0.49082 0.50183 0.51409 0.51594 0.52163 Eigenvalues --- 0.53387 0.54079 0.54255 0.55943 0.57452 Eigenvalues --- 0.59694 0.65206 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.35322117D-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= 2.92385671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58842 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 -0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 -0.00000 0.00000 -0.00000 -0.00000 1.85163 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13006 0.00000 0.00000 -0.00000 -0.00000 2.13006 A29 2.05934 -0.00000 0.00000 0.00000 0.00000 2.05934 A30 2.07374 0.00000 0.00000 -0.00000 -0.00000 2.07373 A31 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A32 2.07096 -0.00000 0.00000 -0.00000 -0.00000 2.07096 A33 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A34 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A36 2.07779 0.00000 0.00000 0.00000 0.00000 2.07780 A37 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 A38 2.14238 -0.00000 0.00000 -0.00000 -0.00000 2.14238 A39 2.07273 -0.00000 0.00000 -0.00000 -0.00000 2.07272 A40 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 A41 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A42 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 A43 2.22999 -0.00000 0.00000 0.00000 0.00000 2.22999 A44 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 A45 2.01174 0.00000 0.00000 0.00000 0.00000 2.01174 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12426 0.00000 0.00000 -0.00000 -0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23424 -0.00000 0.00000 0.00000 0.00000 2.23424 A52 1.99529 -0.00000 0.00000 -0.00000 -0.00000 1.99529 A53 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 0.00000 0.00000 0.00000 0.00000 2.18779 A55 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08050 -0.00000 0.00000 -0.00000 -0.00000 2.08050 A58 2.10493 -0.00000 0.00000 0.00000 0.00000 2.10493 A59 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 -0.00000 0.00000 0.00000 0.00000 -0.00677 D2 3.08066 0.00000 0.00000 0.00000 0.00000 3.08067 D3 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D5 -2.88439 0.00000 0.00000 0.00001 0.00001 -2.88438 D6 -0.78192 0.00000 0.00000 0.00001 0.00001 -0.78191 D7 1.29805 -0.00000 0.00000 0.00000 0.00000 1.29805 D8 0.00211 -0.00000 0.00000 -0.00000 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-3.07382 0.00000 0.00000 -0.00003 -0.00003 -3.07385 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.452197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190575 5.354165 7.722185 2 9 0 -0.344538 7.429219 1.436088 3 9 0 2.935139 10.161296 4.811865 4 8 0 2.705770 5.928616 5.037237 5 1 0 1.759436 5.737539 4.980964 6 7 0 5.192621 6.072532 1.650563 7 7 0 4.919229 8.139522 2.530338 8 7 0 4.746433 7.191437 3.479220 9 7 0 1.871146 7.726691 8.747189 10 7 0 -0.084954 9.145677 15.957152 11 6 0 5.184560 7.417926 1.456252 12 6 0 4.908880 5.969397 2.936604 13 6 0 4.399119 7.547561 4.832569 14 6 0 2.894346 7.321016 5.129449 15 6 0 2.003149 8.103144 4.109646 16 6 0 1.188484 7.401958 3.214681 17 6 0 0.434622 8.117153 2.295499 18 6 0 0.418928 9.513292 2.278946 19 6 0 1.253175 10.205693 3.141527 20 6 0 2.035442 9.495664 4.013360 21 6 0 2.541224 7.843404 6.467312 22 6 0 2.191493 7.121869 7.591937 23 6 0 1.766005 5.502240 9.344304 24 6 0 1.638475 6.848955 9.729028 25 6 0 1.271440 7.318930 11.074022 26 6 0 1.087511 6.426576 12.139288 27 6 0 0.738629 6.891999 13.397537 28 6 0 0.569111 8.267481 13.607046 29 6 0 0.752824 9.169278 12.548749 30 6 0 1.101101 8.693374 11.295469 31 6 0 0.208523 8.751651 14.903255 32 1 0 5.386016 7.880514 0.499290 33 1 0 4.813241 5.058816 3.509885 34 1 0 1.163154 6.319365 3.177400 35 1 0 -0.289625 10.011599 1.616978 36 1 0 2.550909 8.921256 6.593031 37 1 0 1.619761 4.619167 9.951733 38 1 0 1.218832 5.359184 11.999980 39 1 0 0.598398 6.196754 14.217757 40 1 0 0.621533 10.233094 12.713797 41 1 0 1.244385 9.382835 10.471231 42 1 0 4.654206 8.595585 4.973480 43 1 0 4.976289 6.932574 5.527157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088559 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455854 4.580447 0.967070 0.000000 6 N 6.811235 5.704975 5.639863 4.204129 4.794846 7 N 6.492999 5.423022 3.637245 4.008996 4.664695 8 N 5.283061 5.490803 3.725157 2.861196 3.645711 9 N 2.604140 7.645257 4.748279 4.206354 4.260710 10 N 9.347099 14.624463 11.591801 11.721013 11.640183 11 C 7.244651 5.529146 4.883248 4.602814 5.194109 12 C 5.538003 5.655178 4.998427 3.044342 3.761936 13 C 4.247179 5.835442 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543397 3.621287 2.365947 2.466308 2.532721 16 C 5.051261 2.348253 3.635346 2.791882 2.493197 17 C 6.337696 1.348677 4.094289 4.179107 3.824842 18 C 7.075728 2.374163 3.628623 5.068305 4.832615 19 C 6.737839 3.629052 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814842 2.875464 2.395538 2.693527 22 C 1.772495 6.664864 4.185681 2.866152 2.986674 23 C 1.683287 8.408777 6.604292 4.428970 4.369685 24 C 2.562544 8.546456 6.068890 4.898882 4.877909 25 C 3.992483 9.773093 7.075418 6.358699 6.313818 26 C 4.677351 10.845025 8.429293 7.301086 7.222732 27 C 6.056624 12.022401 9.445989 8.642474 8.556490 28 C 6.763737 12.233955 9.302678 9.136587 9.067897 29 C 6.318064 11.301472 8.099751 8.410630 8.370273 30 C 5.010551 10.044668 6.896057 7.027397 7.003095 31 C 8.187747 13.543238 10.547875 10.561442 10.485326 32 H 8.292375 5.824132 5.459585 5.620195 6.150595 33 H 4.970823 6.043355 5.590860 2.744229 3.456944 34 H 4.758390 2.556772 4.535619 2.447722 1.986685 35 H 8.069488 2.589290 4.541896 6.110754 5.812284 36 H 3.758851 6.099496 2.204060 3.376443 3.655303 37 H 2.415975 9.179929 7.672265 5.200610 5.096942 38 H 4.386780 10.877729 8.813341 7.142480 7.049964 39 H 6.740729 12.875526 10.471329 9.423102 9.320796 40 H 7.154161 11.661121 8.233982 9.044453 9.016737 41 H 4.968169 9.379504 5.957605 6.602693 6.610332 42 H 4.912398 6.233859 2.330828 3.303512 4.067945 43 H 3.881974 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936172 6.025386 0.000000 10 N 15.555562 14.364314 13.522579 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014475 15.525108 12 C 1.321002 2.207850 1.346924 6.788137 14.302510 13 C 3.595904 2.433352 1.441876 4.663366 12.100298 14 C 4.352405 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316483 2.958759 4.654670 12.075200 16 C 4.499662 3.864038 3.573976 5.583917 12.924115 17 C 5.218714 4.490808 4.566165 6.621206 13.710163 18 C 5.917925 4.712022 5.055588 6.865788 13.692420 19 C 5.901290 4.252360 4.626297 6.160421 12.928823 20 C 5.221918 3.514926 3.597811 5.056223 12.135597 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738532 5.839174 4.842211 1.342773 8.902518 23 C 8.441598 7.957902 6.792315 2.305598 7.773702 24 C 8.859819 8.015613 6.988333 1.337372 6.858182 25 C 10.282546 9.326000 8.353015 2.437226 5.387185 26 C 11.269012 10.485618 9.432365 3.716278 4.831590 27 C 12.589717 11.710241 10.701643 4.858502 3.508416 28 C 13.005850 11.900981 11.008213 5.060233 2.592687 29 C 12.168488 10.898986 10.105302 4.217056 3.509934 30 C 10.799702 9.576658 8.754314 2.832168 4.831417 31 C 14.410161 13.253472 12.390943 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446204 33 H 2.151424 3.234423 2.133887 6.572886 13.986750 34 H 4.316105 4.223714 3.700202 5.788296 13.147923 35 H 6.750734 5.609908 6.064911 7.792923 14.367752 36 H 6.286641 4.767129 4.184306 2.555281 9.730617 37 H 9.153525 8.851921 7.634532 3.342279 7.711057 38 H 11.109018 10.540272 9.402365 4.075690 5.629973 39 H 13.381206 12.611094 11.554729 5.821315 3.491219 40 H 12.672816 11.249715 10.561434 4.855674 3.492985 41 H 10.215226 8.837878 8.121255 2.471429 5.649665 42 H 4.206836 2.499435 2.052548 4.768782 11.975111 43 H 3.976739 3.231238 2.076990 4.543252 11.802491 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198976 3.791066 2.563584 1.563955 0.000000 16 C 4.365885 3.996362 3.598186 2.565708 1.398679 17 C 4.873927 5.004284 4.741139 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105642 5.599319 4.452218 3.868673 2.433192 20 C 4.557713 4.674464 3.170675 2.590842 1.396218 21 C 5.681460 4.645816 2.492325 1.479007 2.432197 22 C 6.833208 5.512215 3.559345 2.568562 3.622807 23 C 8.807822 7.152238 5.610024 4.727166 5.850007 24 C 9.018718 7.589875 5.664320 4.791261 5.769180 25 C 10.383825 9.014976 6.985011 6.162124 7.046484 26 C 11.484592 9.975032 8.100092 7.294006 8.253753 27 C 12.752929 11.299261 9.337431 8.555258 9.451498 28 C 13.025587 11.746196 9.600973 8.841502 9.606460 29 C 12.072739 10.950132 8.687052 7.940290 8.597583 30 C 10.729007 9.580702 7.345671 6.566497 7.266231 31 C 14.400057 13.154278 10.974043 10.236583 10.960987 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510088 3.769738 3.836603 2.794786 2.180950 35 H 6.059676 6.716046 6.196437 5.451088 3.887468 36 H 5.965116 5.257657 2.898644 2.195629 2.671432 37 H 9.628814 7.864697 6.519675 5.672652 6.812861 38 H 11.451446 9.804774 8.140945 7.338959 8.390580 39 H 13.615438 12.078756 10.215278 9.441010 10.381790 40 H 12.469110 11.495824 9.143084 8.436125 8.970896 41 H 10.032731 9.047137 6.716776 5.958867 6.533230 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550266 4.681531 4.983480 4.277888 3.001276 22 C 4.499428 5.668284 6.090055 5.495140 4.297147 23 C 6.443193 7.635182 8.235438 7.801276 6.666257 24 C 6.553245 7.636422 8.005605 7.403467 6.311221 25 C 7.860218 8.854372 9.104690 8.441458 7.427975 26 C 8.978317 10.009221 10.353800 9.760578 8.737767 27 C 10.205537 11.173570 11.427881 10.790323 9.824641 28 C 10.446722 11.313345 11.397388 10.665444 9.782503 29 C 9.509892 10.312001 10.280987 9.477360 8.637390 30 C 8.183796 9.042991 9.079390 8.294396 7.385511 31 C 11.806979 12.625736 12.649013 11.897217 11.067113 32 H 5.022115 5.272444 5.523142 5.428466 5.117006 33 H 4.326237 5.477268 6.377112 6.268979 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946861 4.857369 4.848420 3.904711 2.692647 37 H 7.301904 8.500493 9.179659 8.816041 7.695277 38 H 9.019718 10.119206 10.601649 10.097624 9.031246 39 H 11.084602 12.077044 12.392209 11.797593 10.820240 40 H 9.928241 10.632642 10.461610 9.593127 8.845368 41 H 7.522268 8.312657 8.234800 7.375753 6.507118 42 H 4.065630 5.020495 5.102967 4.185153 2.930852 43 H 4.462660 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024284 4.730815 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168300 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848600 10.014801 11.360901 33 H 4.654285 5.271897 6.597175 7.208431 8.652667 34 H 3.878827 4.603220 6.249946 6.590162 7.960371 35 H 6.020010 7.085664 9.179951 8.917693 9.956058 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944416 38 H 6.207292 4.846025 2.715231 2.748225 2.168126 39 H 8.158150 6.877156 5.059269 4.653580 3.405192 40 H 6.958046 6.194993 5.919821 4.625517 3.406404 41 H 4.481406 3.781443 4.074441 2.669591 2.150301 42 H 2.694811 3.884986 6.083961 5.895811 7.091514 43 H 2.764606 3.471921 5.188678 5.366909 6.681533 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493224 13.745550 13.970167 12.973698 11.643827 33 H 9.498338 10.850285 11.413186 10.727719 9.359771 34 H 8.962849 10.244966 10.626644 9.803702 8.458299 35 H 11.201246 12.229914 12.146650 11.013620 9.866358 36 H 6.255073 7.328271 7.317879 6.226171 4.926134 37 H 2.887112 4.220867 5.270234 5.310328 4.321319 38 H 1.084425 2.129150 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293053 9.444505 9.556888 8.540176 7.252700 43 H 7.687581 8.938808 9.299989 8.493719 7.168746 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831575 4.165781 0.000000 34 H 12.013451 5.238513 3.875908 0.000000 35 H 13.355178 6.164710 7.358831 4.263576 0.000000 36 H 8.635703 6.801077 5.435289 4.512453 5.832545 37 H 6.602014 10.685024 7.203403 6.999340 10.109018 38 H 4.578052 12.489531 9.224516 8.874850 11.477244 39 H 2.673838 14.627121 11.563664 11.055472 13.195501 40 H 2.675626 13.320252 11.360262 10.322475 11.136367 41 H 4.595024 10.901819 8.938356 7.911474 9.008125 42 H 10.880665 4.589689 3.830945 4.538119 6.141064 43 H 10.674823 5.132827 2.758068 4.520772 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610437 2.214426 0.000000 39 H 8.328965 4.661644 2.450510 0.000000 40 H 6.550358 6.335742 4.961985 4.307489 0.000000 41 H 4.118312 4.806592 4.304358 4.960329 2.477900 42 H 2.674483 7.057108 8.464501 10.375964 8.880112 43 H 3.312613 6.016229 7.647972 9.758785 9.028019 41 42 43 41 H 0.000000 42 H 6.517047 0.000000 43 H 6.661437 1.782106 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): 0.3149039 0.0583592 0.0551952 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 2801.6002215795 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000037 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3347 2676. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 -0.000000067 -0.000000081 2 9 -0.000001360 0.000000878 0.000000611 3 9 0.000000162 -0.000000103 -0.000000083 4 8 -0.000000808 -0.000000129 -0.000000216 5 1 -0.000000968 0.000000200 0.000000046 6 7 -0.000001625 -0.000000629 -0.000000792 7 7 -0.000000961 -0.000000492 -0.000000664 8 7 -0.000000870 -0.000000532 -0.000000684 9 7 0.000000535 -0.000000040 0.000000100 10 7 0.000002621 0.000000209 0.000000605 11 6 -0.000001398 -0.000000523 -0.000000667 12 6 -0.000001442 -0.000000553 -0.000000772 13 6 -0.000000540 -0.000000502 -0.000000522 14 6 -0.000000516 -0.000000002 -0.000000263 15 6 -0.000000537 0.000000040 0.000000135 16 6 -0.000000941 0.000000445 0.000000227 17 6 -0.000000992 0.000000683 0.000000440 18 6 -0.000000642 0.000000565 0.000000507 19 6 -0.000000266 0.000000420 0.000000305 20 6 -0.000000247 0.000000146 0.000000081 21 6 -0.000000080 -0.000000100 -0.000000075 22 6 0.000000000 0.000000047 -0.000000022 23 6 0.000000040 0.000000017 0.000000007 24 6 0.000000431 0.000000025 0.000000118 25 6 0.000000969 0.000000041 0.000000189 26 6 0.000000984 0.000000082 0.000000184 27 6 0.000001411 0.000000100 0.000000299 28 6 0.000001814 0.000000142 0.000000404 29 6 0.000001770 0.000000139 0.000000400 30 6 0.000001347 0.000000075 0.000000294 31 6 0.000002227 0.000000200 0.000000567 32 1 -0.000001481 -0.000000576 -0.000000779 33 1 -0.000001480 -0.000000543 -0.000000753 34 1 -0.000001239 0.000000393 0.000000184 35 1 -0.000000664 0.000000843 0.000000699 36 1 0.000000276 -0.000000089 -0.000000028 37 1 0.000000006 0.000000022 0.000000024 38 1 0.000000688 0.000000037 0.000000140 39 1 0.000001434 0.000000101 0.000000339 40 1 0.000002092 0.000000166 0.000000486 41 1 0.000001330 0.000000097 0.000000292 42 1 -0.000000216 -0.000000560 -0.000000570 43 1 -0.000000495 -0.000000672 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000734 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 0.000000020 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= 1.23D-11 DEPred=-3.45D-12 R=-3.56D+00 Trust test=-3.56D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00035 0.00315 0.00510 0.00587 0.00933 Eigenvalues --- 0.01163 0.01476 0.01521 0.01694 0.01788 Eigenvalues --- 0.01799 0.01854 0.01872 0.02024 0.02064 Eigenvalues --- 0.02072 0.02113 0.02128 0.02133 0.02170 Eigenvalues --- 0.02174 0.02177 0.02200 0.02205 0.02224 Eigenvalues --- 0.02310 0.02369 0.02411 0.02472 0.02507 Eigenvalues --- 0.02523 0.03779 0.04686 0.04932 0.05442 Eigenvalues --- 0.05549 0.06222 0.06645 0.07153 0.07336 Eigenvalues --- 0.07566 0.08458 0.09380 0.11394 0.12717 Eigenvalues --- 0.14743 0.15691 0.15834 0.15908 0.15949 Eigenvalues --- 0.15998 0.16006 0.16014 0.16029 0.16090 Eigenvalues --- 0.16202 0.16339 0.18651 0.21055 0.22018 Eigenvalues --- 0.22570 0.22879 0.23066 0.23604 0.23747 Eigenvalues --- 0.23914 0.24094 0.24209 0.24747 0.25037 Eigenvalues --- 0.25123 0.25304 0.25388 0.25811 0.26232 Eigenvalues --- 0.27464 0.28320 0.31517 0.33031 0.34258 Eigenvalues --- 0.34394 0.34721 0.34980 0.35230 0.35322 Eigenvalues --- 0.35354 0.35383 0.35445 0.35551 0.35809 Eigenvalues --- 0.35861 0.35954 0.36446 0.36721 0.39755 Eigenvalues --- 0.40231 0.40895 0.41217 0.41686 0.42386 Eigenvalues --- 0.42928 0.43566 0.44699 0.45548 0.45709 Eigenvalues --- 0.46545 0.46625 0.46728 0.47323 0.48617 Eigenvalues --- 0.49126 0.50101 0.51451 0.51723 0.52167 Eigenvalues --- 0.53420 0.54065 0.54256 0.55965 0.57582 Eigenvalues --- 0.59727 0.65658 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.87318848D-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= 3.48077259D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95790 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 0.00000 0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85163 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2.04145 A45 2.01174 -0.00000 0.00000 0.00000 0.00000 2.01174 A46 1.96694 -0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A49 1.95058 -0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 1.99529 0.00000 0.00000 0.00000 0.00000 1.99529 A53 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10007 A54 2.18779 -0.00000 0.00000 -0.00000 -0.00000 2.18779 A55 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 -0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01007 D27 -3.07971 0.00000 0.00000 0.00001 0.00001 -3.07971 D28 -0.00885 0.00000 0.00000 -0.00000 -0.00000 -0.00885 D29 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14113 -0.00000 0.00000 -0.00000 -0.00000 1.14113 D31 -0.97570 -0.00000 0.00000 -0.00000 -0.00000 -0.97571 D32 -3.02494 -0.00000 0.00000 -0.00001 -0.00001 -3.02495 D33 -3.05045 0.00000 0.00000 -0.00000 -0.00000 -3.05045 D34 1.11590 -0.00000 0.00000 -0.00000 -0.00000 1.11589 D35 -0.93334 -0.00000 0.00000 -0.00001 -0.00001 -0.93335 D36 -0.96186 0.00000 0.00000 -0.00000 -0.00000 -0.96186 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07870 D38 1.15525 -0.00000 0.00000 -0.00001 -0.00001 1.15525 D39 -0.04213 0.00000 0.00000 -0.00000 -0.00000 -0.04213 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 0.00000 -0.00001 -0.00001 2.00240 D42 -1.08526 -0.00000 0.00000 -0.00000 -0.00000 -1.08526 D43 -2.18297 -0.00000 0.00000 -0.00001 -0.00001 -2.18297 D44 1.01255 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0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 -0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 -0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07762 0.00000 0.00000 -0.00001 -0.00001 0.07761 D72 -3.12271 -0.00000 0.00000 -0.00001 -0.00001 -3.12272 D73 -3.06791 0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 -0.00001 -0.00001 0.01494 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13067 -0.00000 0.00000 0.00001 0.00001 -3.13066 D78 0.00097 0.00000 0.00000 0.00001 0.00001 0.00097 D79 -3.08468 0.00000 0.00000 0.00010 0.00010 -3.08457 D80 0.05723 0.00000 0.00000 0.00010 0.00010 0.05733 D81 0.06743 0.00000 0.00000 0.00011 0.00011 0.06754 D82 -3.07385 0.00000 0.00000 0.00010 0.00010 -3.07375 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00001 0.00001 0.00760 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13601 D94 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13904 D98 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-8.995649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190528 5.354169 7.722175 2 9 0 -0.344508 7.429267 1.436038 3 9 0 2.935149 10.161298 4.811872 4 8 0 2.705728 5.928621 5.037230 5 1 0 1.759392 5.737556 4.980953 6 7 0 5.192625 6.072499 1.650589 7 7 0 4.919245 8.139494 2.530357 8 7 0 4.746427 7.191413 3.479238 9 7 0 1.871125 7.726696 8.747187 10 7 0 -0.084909 9.145660 15.957174 11 6 0 5.184581 7.417893 1.456276 12 6 0 4.908867 5.969370 2.936627 13 6 0 4.399101 7.547544 4.832583 14 6 0 2.894321 7.321019 5.129446 15 6 0 2.003147 8.103159 4.109633 16 6 0 1.188487 7.401984 3.214654 17 6 0 0.434647 8.117190 2.295462 18 6 0 0.418970 9.513329 2.278912 19 6 0 1.253212 10.205718 3.141507 20 6 0 2.035457 9.495678 4.013351 21 6 0 2.541195 7.843408 6.467308 22 6 0 2.191459 7.121873 7.591932 23 6 0 1.765970 5.502244 9.344297 24 6 0 1.638456 6.848960 9.729026 25 6 0 1.271436 7.318931 11.074025 26 6 0 1.087630 6.426582 12.139316 27 6 0 0.738761 6.892000 13.397570 28 6 0 0.569131 8.267472 13.607058 29 6 0 0.752722 9.169264 12.548735 30 6 0 1.100988 8.693364 11.295450 31 6 0 0.208557 8.751637 14.903272 32 1 0 5.386055 7.880477 0.499315 33 1 0 4.813210 5.058791 3.509909 34 1 0 1.163147 6.319391 3.177370 35 1 0 -0.289565 10.011646 1.616933 36 1 0 2.550888 8.921259 6.593027 37 1 0 1.619715 4.619172 9.951726 38 1 0 1.219047 5.359200 12.000024 39 1 0 0.598627 6.196761 14.217811 40 1 0 0.621345 10.233071 12.713767 41 1 0 1.244179 9.382821 10.471192 42 1 0 4.654199 8.595565 4.973495 43 1 0 4.976255 6.932551 5.527178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088580 0.000000 3 F 5.668581 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455862 4.580446 0.967071 0.000000 6 N 6.811222 5.704971 5.639874 4.204128 4.794851 7 N 6.492990 5.423011 3.637257 4.008994 4.664697 8 N 5.283048 5.490797 3.725165 2.861194 3.645713 9 N 2.604140 7.645286 4.748278 4.206354 4.260713 10 N 9.347096 14.624527 11.591809 11.721014 11.640190 11 C 7.244640 5.529138 4.883261 4.602812 5.194113 12 C 5.537988 5.655175 4.998436 3.044341 3.761941 13 C 4.247168 5.835438 2.995879 2.351660 3.204081 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543404 3.621287 2.365947 2.466308 2.532724 16 C 5.051275 2.348254 3.635346 2.791882 2.493204 17 C 6.337713 1.348677 4.094289 4.179107 3.824848 18 C 7.075743 2.374163 3.628623 5.068305 4.832620 19 C 6.737849 3.629051 2.370866 4.898687 4.858421 20 C 5.561612 4.071466 1.374820 3.771140 3.890495 21 C 2.809621 5.814849 2.875462 2.395538 2.693525 22 C 1.772496 6.664882 4.185679 2.866152 2.986675 23 C 1.683287 8.408811 6.604290 4.428969 4.369689 24 C 2.562544 8.546493 6.068888 4.898882 4.877913 25 C 3.992482 9.773139 7.075419 6.358699 6.313823 26 C 4.677348 10.845117 8.429286 7.301085 7.222754 27 C 6.056621 12.022495 9.445986 8.642473 8.556510 28 C 6.763734 12.234012 9.302683 9.136587 9.067903 29 C 6.318063 11.301485 8.099764 8.410631 8.370265 30 C 5.010550 10.044671 6.896069 7.027398 7.003083 31 C 8.187744 13.543299 10.547882 10.561443 10.485332 32 H 8.292366 5.824121 5.459599 5.620192 6.150599 33 H 4.970805 6.043356 5.590867 2.744229 3.456949 34 H 4.758405 2.556772 4.535618 2.447721 1.986694 35 H 8.069507 2.589290 4.541896 6.110754 5.812289 36 H 3.758852 6.099500 2.204057 3.376443 3.655300 37 H 2.415977 9.179965 7.672264 5.200611 5.096948 38 H 4.386774 10.877853 8.813325 7.142476 7.049999 39 H 6.740726 12.875648 10.471322 9.423101 9.320825 40 H 7.154160 11.661105 8.234002 9.044455 9.016719 41 H 4.968169 9.379462 5.957626 6.602694 6.610304 42 H 4.912389 6.233853 2.330831 3.303512 4.067945 43 H 3.881955 6.730131 3.886204 2.530457 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008147 6.936167 6.025377 0.000000 10 N 15.555547 14.364308 13.522564 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014471 15.525101 12 C 1.321002 2.207850 1.346924 6.788128 14.302491 13 C 3.595904 2.433352 1.441876 4.663355 12.100282 14 C 4.352407 3.394920 2.484004 3.781475 11.377381 15 C 4.510349 3.316483 2.958760 4.654682 12.075223 16 C 4.499661 3.864031 3.573972 5.583937 12.924154 17 C 5.218714 4.490801 4.566161 6.621231 13.710217 18 C 5.917929 4.712019 5.055586 6.865813 13.692477 19 C 5.901297 4.252362 4.626299 6.160440 12.928867 20 C 5.221926 3.514931 3.597815 5.056234 12.135624 21 C 5.776415 4.608945 3.770504 2.379173 9.932262 22 C 6.738526 5.839170 4.842204 1.342773 8.902518 23 C 8.441581 7.957890 6.792299 2.305598 7.773697 24 C 8.859805 8.015603 6.988319 1.337372 6.858181 25 C 10.282531 9.325990 8.353000 2.437226 5.387184 26 C 11.268973 10.485583 9.432322 3.716275 4.831590 27 C 12.589680 11.710210 10.701604 4.858501 3.508416 28 C 13.005835 11.900974 11.008198 5.060234 2.592687 29 C 12.168495 10.899002 10.105313 4.217061 3.509934 30 C 10.799711 9.576676 8.754327 2.832173 4.831417 31 C 14.410146 13.253465 12.390929 6.458485 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446200 33 H 2.151424 3.234423 2.133888 6.572873 13.986725 34 H 4.316099 4.223704 3.700194 5.788315 13.147958 35 H 6.750735 5.609902 6.064908 7.792952 14.367823 36 H 6.286645 4.767134 4.184309 2.555282 9.730623 37 H 9.153508 8.851909 7.634517 3.342278 7.711046 38 H 11.108957 10.540214 9.402298 4.075683 5.629974 39 H 13.381155 12.611048 11.554675 5.821312 3.491219 40 H 12.672840 11.249749 10.561463 4.855680 3.492985 41 H 10.215257 8.837920 8.121294 2.471438 5.649665 42 H 4.206836 2.499435 2.052548 4.768772 11.975097 43 H 3.976738 3.231238 2.076990 4.543231 11.802459 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270138 1.550420 0.000000 15 C 4.198978 3.791069 2.563584 1.563955 0.000000 16 C 4.365881 3.996361 3.598183 2.565707 1.398679 17 C 4.873923 5.004284 4.741136 3.836059 2.398250 18 C 5.270544 5.757726 5.121229 4.365677 2.801738 19 C 5.105647 5.599324 4.452218 3.868673 2.433193 20 C 4.557720 4.674470 3.170675 2.590842 1.396218 21 C 5.681461 4.645815 2.492323 1.479007 2.432200 22 C 6.833204 5.512207 3.559337 2.568562 3.622815 23 C 8.807809 7.152219 5.610008 4.727165 5.850019 24 C 9.018708 7.589858 5.664303 4.791260 5.769193 25 C 10.383814 9.014958 6.984994 6.162124 7.046501 26 C 11.484558 9.974988 8.100046 7.293999 8.253781 27 C 12.752898 11.299219 9.337389 8.555254 9.451527 28 C 13.025577 11.746177 9.600956 8.841503 9.606481 29 C 12.072752 10.950137 8.687063 7.940297 8.597593 30 C 10.729022 9.580710 7.345686 6.566504 7.266237 31 C 14.400049 13.154259 10.974027 10.236585 10.961010 32 H 1.081826 3.133772 4.456695 5.287706 4.952579 33 H 3.149712 1.080257 2.848657 3.379750 4.186203 34 H 4.510078 3.769733 3.836598 2.794785 2.180949 35 H 6.059674 6.716047 6.196434 5.451088 3.887468 36 H 5.965121 5.257659 2.898646 2.195629 2.671434 37 H 9.628800 7.864678 6.519661 5.672652 6.812873 38 H 11.451389 9.804705 8.140872 7.338945 8.390614 39 H 13.615393 12.078699 10.215220 9.441003 10.381825 40 H 12.469141 11.495845 9.143115 8.436136 8.970899 41 H 10.032768 9.047168 6.716821 5.958879 6.533223 42 H 3.746872 3.333255 1.087786 2.178522 2.831395 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550272 4.681537 4.983486 4.277892 3.001278 22 C 4.499442 5.668300 6.090071 5.495151 4.297153 23 C 6.443215 7.635210 8.235465 7.801294 6.666268 24 C 6.553270 7.636454 8.005636 7.403489 6.311233 25 C 7.860247 8.854410 9.104729 8.441487 7.427992 26 C 8.978373 10.009295 10.353873 9.760628 8.737793 27 C 10.205593 11.173646 11.427957 10.790376 9.824669 28 C 10.446757 11.313393 11.397438 10.665483 9.782526 29 C 9.509902 10.312014 10.281004 9.477377 8.637404 30 C 8.183800 9.042995 9.079397 8.294406 7.385520 31 C 11.807016 12.625787 12.649068 11.897259 11.067138 32 H 5.022110 5.272439 5.523142 5.428472 5.117014 33 H 4.326239 5.477270 6.377115 6.268984 5.258834 34 H 1.083531 2.130857 3.400333 3.887536 3.398321 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946865 4.857373 4.848424 3.904714 2.692649 37 H 7.301927 8.500523 9.179686 8.816060 7.695288 38 H 9.019791 10.119304 10.601742 10.097685 9.031275 39 H 11.084672 12.077141 12.392305 11.797658 10.820274 40 H 9.928235 10.632633 10.461605 9.593131 8.845377 41 H 7.522244 8.312624 8.234771 7.375739 6.507116 42 H 4.065625 5.020489 5.102963 4.185150 2.930851 43 H 4.462658 5.698557 6.162831 5.501463 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807204 3.606972 2.556731 1.471258 0.000000 26 C 6.024278 4.730811 3.021039 2.508249 1.401755 27 C 7.223744 5.989041 4.406314 3.777502 2.421751 28 C 7.419225 6.334515 5.220157 4.265532 2.794498 29 C 6.476133 5.552628 4.974146 3.757539 2.422306 30 C 5.109558 4.168304 3.799006 2.478787 1.402550 31 C 8.799521 7.748789 6.624673 5.695403 4.224393 32 H 6.611470 7.815761 9.848589 10.014793 11.360893 33 H 4.654283 5.271887 6.597152 7.208411 8.652644 34 H 3.878831 4.603233 6.249969 6.590186 7.960399 35 H 6.020017 7.085682 9.179983 8.917730 9.956105 36 H 1.085202 2.089208 4.458166 3.868003 4.927859 37 H 4.835907 3.486981 1.081747 2.240959 2.944410 38 H 6.207279 4.846017 2.715230 2.748222 2.168125 39 H 8.158144 6.877152 5.059267 4.653579 3.405191 40 H 6.958058 6.194999 5.919816 4.625517 3.406404 41 H 4.481421 3.781450 4.074437 2.669592 2.150301 42 H 2.694810 3.884979 6.083947 5.895796 7.091498 43 H 2.764601 3.471906 5.188651 5.366881 6.681503 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493193 13.745523 13.970162 12.973714 11.643844 33 H 9.498288 10.850237 11.413161 10.727718 9.359774 34 H 8.962905 10.245022 10.626676 9.803709 8.458300 35 H 11.201335 12.230007 12.146712 11.013641 9.866368 36 H 6.255066 7.328267 7.317883 6.226184 4.926147 37 H 2.887109 4.220861 5.270225 5.310318 4.321309 38 H 1.084425 2.129152 3.385704 3.877517 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293003 9.444460 9.556873 8.540194 7.252723 43 H 7.687508 8.938740 9.299957 8.493726 7.168759 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831550 4.165781 0.000000 34 H 12.013486 5.238503 3.875907 0.000000 35 H 13.355245 6.164707 7.358835 4.263576 0.000000 36 H 8.635708 6.801082 5.435290 4.512456 5.832550 37 H 6.602003 10.685012 7.203380 6.999364 10.109051 38 H 4.578053 12.489479 9.224441 8.874926 11.477359 39 H 2.673838 14.627080 11.563600 11.055544 13.195619 40 H 2.675626 13.320285 11.360278 10.322466 11.136360 41 H 4.595024 10.901857 8.938382 7.911447 9.008091 42 H 10.880651 4.589689 3.830945 4.538113 6.141058 43 H 10.674791 5.132826 2.758067 4.520769 7.245668 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610422 2.214430 0.000000 39 H 8.328958 4.661640 2.450511 0.000000 40 H 6.550377 6.335730 4.961986 4.307490 0.000000 41 H 4.118335 4.806582 4.304357 4.960330 2.477901 42 H 2.674486 7.057094 8.464422 10.375900 8.880155 43 H 3.312612 6.016203 7.647861 9.758694 9.028052 41 42 43 41 H 0.000000 42 H 6.517106 0.000000 43 H 6.661493 1.782106 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): 0.3149046 0.0583592 0.0551950 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 2801.5997373383 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000100 0.000056 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2308 2131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2442 2012. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 -0.000000382 -0.000000019 -0.000000112 2 9 -0.000001383 0.000000850 0.000000596 3 9 0.000000080 -0.000000162 -0.000000163 4 8 -0.000000924 -0.000000099 -0.000000146 5 1 -0.000000931 0.000000186 -0.000000002 6 7 -0.000001668 -0.000000568 -0.000000815 7 7 -0.000000922 -0.000000504 -0.000000682 8 7 -0.000000919 -0.000000541 -0.000000650 9 7 0.000000443 0.000000007 0.000000014 10 7 0.000002610 0.000000218 0.000000630 11 6 -0.000001382 -0.000000552 -0.000000729 12 6 -0.000001407 -0.000000550 -0.000000735 13 6 -0.000000538 -0.000000489 -0.000000509 14 6 -0.000000560 -0.000000053 -0.000000187 15 6 -0.000000523 0.000000108 0.000000065 16 6 -0.000000929 0.000000423 0.000000246 17 6 -0.000001007 0.000000625 0.000000427 18 6 -0.000000631 0.000000634 0.000000480 19 6 -0.000000249 0.000000367 0.000000355 20 6 -0.000000122 0.000000249 0.000000199 21 6 -0.000000009 -0.000000088 -0.000000100 22 6 0.000000083 -0.000000057 -0.000000035 23 6 0.000000102 0.000000009 -0.000000031 24 6 0.000000526 0.000000019 0.000000181 25 6 0.000000942 0.000000077 0.000000187 26 6 0.000000963 0.000000071 0.000000219 27 6 0.000001397 0.000000139 0.000000340 28 6 0.000001812 0.000000147 0.000000438 29 6 0.000001782 0.000000114 0.000000450 30 6 0.000001368 0.000000088 0.000000318 31 6 0.000002255 0.000000150 0.000000450 32 1 -0.000001494 -0.000000571 -0.000000775 33 1 -0.000001477 -0.000000534 -0.000000749 34 1 -0.000001252 0.000000400 0.000000183 35 1 -0.000000688 0.000000848 0.000000699 36 1 0.000000255 -0.000000099 -0.000000030 37 1 -0.000000049 -0.000000001 0.000000007 38 1 0.000000663 0.000000032 0.000000158 39 1 0.000001426 0.000000107 0.000000319 40 1 0.000002106 0.000000150 0.000000479 41 1 0.000001332 0.000000097 0.000000298 42 1 -0.000000204 -0.000000560 -0.000000573 43 1 -0.000000494 -0.000000664 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000020 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= -3.32D-11 DEPred=-9.00D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00036 0.00321 0.00512 0.00614 0.00926 Eigenvalues --- 0.01154 0.01477 0.01526 0.01696 0.01780 Eigenvalues --- 0.01801 0.01835 0.01884 0.02034 0.02064 Eigenvalues --- 0.02075 0.02110 0.02128 0.02132 0.02171 Eigenvalues --- 0.02174 0.02178 0.02199 0.02206 0.02229 Eigenvalues --- 0.02310 0.02367 0.02410 0.02469 0.02506 Eigenvalues --- 0.02521 0.03806 0.04683 0.04941 0.05422 Eigenvalues --- 0.05555 0.06228 0.06652 0.07156 0.07323 Eigenvalues --- 0.07554 0.08459 0.09383 0.11404 0.12731 Eigenvalues --- 0.14812 0.15679 0.15847 0.15903 0.15946 Eigenvalues --- 0.15999 0.16006 0.16017 0.16028 0.16092 Eigenvalues --- 0.16190 0.16289 0.18658 0.20976 0.22020 Eigenvalues --- 0.22578 0.22927 0.23068 0.23578 0.23735 Eigenvalues --- 0.23924 0.24101 0.24225 0.24751 0.25021 Eigenvalues --- 0.25124 0.25308 0.25389 0.25812 0.26227 Eigenvalues --- 0.27474 0.28303 0.31634 0.33203 0.34290 Eigenvalues --- 0.34386 0.34712 0.34980 0.35231 0.35322 Eigenvalues --- 0.35355 0.35384 0.35444 0.35553 0.35809 Eigenvalues --- 0.35859 0.35980 0.36415 0.36627 0.39779 Eigenvalues --- 0.40243 0.40655 0.41205 0.41706 0.42388 Eigenvalues --- 0.42971 0.43671 0.44723 0.45557 0.45706 Eigenvalues --- 0.46548 0.46598 0.46712 0.47297 0.48561 Eigenvalues --- 0.49151 0.50189 0.51432 0.51724 0.52177 Eigenvalues --- 0.53503 0.54012 0.54260 0.55966 0.57630 Eigenvalues --- 0.59762 0.65933 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.77292084D-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: 0.51690 0.48310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 -0.00000 0.00000 3.18095 R3 2.54863 0.00000 -0.00000 0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 -0.00000 0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 -0.00000 0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 -0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 -0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 0.00000 -0.00000 0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 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0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13904 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.678278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190548 5.354168 7.722179 2 9 0 -0.344518 7.429243 1.436055 3 9 0 2.935141 10.161298 4.811868 4 8 0 2.705746 5.928619 5.037234 5 1 0 1.759411 5.737549 4.980957 6 7 0 5.192625 6.072515 1.650580 7 7 0 4.919238 8.139508 2.530350 8 7 0 4.746429 7.191425 3.479232 9 7 0 1.871132 7.726693 8.747188 10 7 0 -0.084924 9.145667 15.957166 11 6 0 5.184573 7.417909 1.456267 12 6 0 4.908873 5.969383 2.936619 13 6 0 4.399107 7.547553 4.832578 14 6 0 2.894331 7.321019 5.129447 15 6 0 2.003147 8.103152 4.109637 16 6 0 1.188487 7.401972 3.214664 17 6 0 0.434637 8.117171 2.295475 18 6 0 0.418951 9.513310 2.278924 19 6 0 1.253193 10.205706 3.141514 20 6 0 2.035448 9.495672 4.013354 21 6 0 2.541205 7.843407 6.467309 22 6 0 2.191472 7.121871 7.591934 23 6 0 1.765985 5.502242 9.344300 24 6 0 1.638463 6.848958 9.729027 25 6 0 1.271438 7.318931 11.074024 26 6 0 1.087573 6.426579 12.139303 27 6 0 0.738700 6.891999 13.397555 28 6 0 0.569124 8.267476 13.607053 29 6 0 0.752773 9.169271 12.548744 30 6 0 1.101043 8.693368 11.295460 31 6 0 0.208545 8.751643 14.903266 32 1 0 5.386040 7.880494 0.499306 33 1 0 4.813224 5.058804 3.509900 34 1 0 1.163152 6.319378 3.177381 35 1 0 -0.289592 10.011623 1.616949 36 1 0 2.550894 8.921258 6.593029 37 1 0 1.619736 4.619169 9.951729 38 1 0 1.218944 5.359192 12.000003 39 1 0 0.598520 6.196757 14.217786 40 1 0 0.621438 10.233082 12.713783 41 1 0 1.244278 9.382828 10.471211 42 1 0 4.654200 8.595576 4.973489 43 1 0 4.976268 6.932563 5.527171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088572 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811227 5.704970 5.639870 4.204129 4.794849 7 N 6.492993 5.423014 3.637253 4.008995 4.664696 8 N 5.283053 5.490799 3.725162 2.861195 3.645712 9 N 2.604140 7.645276 4.748278 4.206354 4.260713 10 N 9.347098 14.624505 11.591805 11.721013 11.640189 11 C 7.244644 5.529139 4.883256 4.602813 5.194111 12 C 5.537994 5.655174 4.998433 3.044341 3.761938 13 C 4.247172 5.835439 2.995878 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051270 2.348253 3.635346 2.791882 2.493201 17 C 6.337707 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629052 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814847 2.875463 2.395538 2.693526 22 C 1.772496 6.664876 4.185680 2.866151 2.986675 23 C 1.683287 8.408798 6.604291 4.428969 4.369688 24 C 2.562544 8.546480 6.068889 4.898881 4.877912 25 C 3.992483 9.773122 7.075419 6.358698 6.313822 26 C 4.677350 10.845079 8.429290 7.301085 7.222745 27 C 6.056623 12.022457 9.445987 8.642473 8.556502 28 C 6.763735 12.233992 9.302681 9.136586 9.067902 29 C 6.318064 11.301486 8.099758 8.410631 8.370271 30 C 5.010550 10.044676 6.896063 7.027397 7.003090 31 C 8.187745 13.543278 10.547879 10.561442 10.485331 32 H 8.292369 5.824124 5.459594 5.620194 6.150597 33 H 4.970812 6.043353 5.590864 2.744229 3.456946 34 H 4.758400 2.556772 4.535619 2.447722 1.986690 35 H 8.069499 2.589290 4.541896 6.110754 5.812286 36 H 3.758851 6.099500 2.204059 3.376443 3.655301 37 H 2.415976 9.179951 7.672264 5.200610 5.096946 38 H 4.386777 10.877799 8.813332 7.142477 7.049983 39 H 6.740728 12.875596 10.471325 9.423101 9.320812 40 H 7.154161 11.661121 8.233992 9.044454 9.016729 41 H 4.968169 9.379489 5.957616 6.602694 6.610319 42 H 4.912393 6.233855 2.330830 3.303512 4.067945 43 H 3.881962 6.730132 3.886204 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555552 14.364309 13.522569 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525103 12 C 1.321002 2.207850 1.346924 6.788131 14.302497 13 C 3.595904 2.433352 1.441876 4.663359 12.100287 14 C 4.352406 3.394920 2.484004 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654678 12.075214 16 C 4.499660 3.864033 3.573973 5.583930 12.924140 17 C 5.218712 4.490803 4.566162 6.621222 13.710198 18 C 5.917927 4.712020 5.055587 6.865804 13.692456 19 C 5.901294 4.252362 4.626299 6.160433 12.928850 20 C 5.221923 3.514930 3.597813 5.056230 12.135613 21 C 5.776415 4.608944 3.770504 2.379173 9.932261 22 C 6.738528 5.839172 4.842207 1.342773 8.902518 23 C 8.441587 7.957894 6.792305 2.305598 7.773699 24 C 8.859810 8.015607 6.988324 1.337372 6.858181 25 C 10.282537 9.325994 8.353005 2.437226 5.387184 26 C 11.268990 10.485598 9.432341 3.716276 4.831590 27 C 12.589695 11.710223 10.701621 4.858501 3.508416 28 C 13.005840 11.900976 11.008203 5.060234 2.592687 29 C 12.168490 10.898993 10.105306 4.217059 3.509934 30 C 10.799705 9.576666 8.754319 2.832171 4.831417 31 C 14.410151 13.253467 12.390933 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133887 6.572878 13.986734 34 H 4.316099 4.223707 3.700196 5.788309 13.147947 35 H 6.750734 5.609905 6.064909 7.792942 14.367797 36 H 6.286643 4.767132 4.184308 2.555281 9.730619 37 H 9.153514 8.851913 7.634522 3.342279 7.711051 38 H 11.108984 10.540240 9.402328 4.075686 5.629974 39 H 13.381177 12.611068 11.554699 5.821313 3.491219 40 H 12.672827 11.249731 10.561448 4.855677 3.492985 41 H 10.215242 8.837899 8.121274 2.471434 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975101 43 H 3.976739 3.231238 2.076990 4.543239 11.802470 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365881 3.996360 3.598184 2.565707 1.398679 17 C 4.873923 5.004283 4.741137 3.836059 2.398250 18 C 5.270543 5.757724 5.121230 4.365677 2.801738 19 C 5.105645 5.599322 4.452218 3.868673 2.433193 20 C 4.557717 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512210 3.559340 2.568562 3.622812 23 C 8.807814 7.152226 5.610014 4.727165 5.850014 24 C 9.018712 7.589864 5.664309 4.791260 5.769189 25 C 10.383818 9.014964 6.985000 6.162124 7.046494 26 C 11.484572 9.975007 8.100066 7.294002 8.253769 27 C 12.752911 11.299237 9.337407 8.555256 9.451515 28 C 13.025580 11.746183 9.600962 8.841502 9.606474 29 C 12.072744 10.950132 8.687055 7.940293 8.597590 30 C 10.729014 9.580704 7.345676 6.566501 7.266237 31 C 14.400051 13.154265 10.974033 10.236584 10.961001 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186201 34 H 4.510080 3.769733 3.836600 2.794785 2.180949 35 H 6.059675 6.716046 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628805 7.864685 6.519666 5.672652 6.812868 38 H 11.451415 9.804736 8.140906 7.338952 8.390600 39 H 13.615412 12.078724 10.215245 9.441006 10.381810 40 H 12.469125 11.495833 9.143098 8.436131 8.970900 41 H 10.032749 9.047152 6.716797 5.958873 6.533229 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681535 4.983484 4.277890 3.001277 22 C 4.499437 5.668295 6.090065 5.495147 4.297151 23 C 6.443207 7.635199 8.235454 7.801287 6.666264 24 C 6.553261 7.636442 8.005624 7.403480 6.311229 25 C 7.860237 8.854397 9.104714 8.441476 7.427986 26 C 8.978350 10.009264 10.353842 9.760607 8.737782 27 C 10.205570 11.173615 11.427925 10.790354 9.824658 28 C 10.446744 11.313376 11.397420 10.665468 9.782517 29 C 9.509902 10.312014 10.281002 9.477373 8.637399 30 C 8.183803 9.042999 9.079399 8.294405 7.385518 31 C 11.807003 12.625769 12.649048 11.897243 11.067128 32 H 5.022111 5.272440 5.523142 5.428470 5.117010 33 H 4.326236 5.477268 6.377113 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904714 2.692649 37 H 7.301919 8.500512 9.179676 8.816052 7.695284 38 H 9.019760 10.119261 10.601701 10.097658 9.031263 39 H 11.084642 12.077100 12.392264 11.797630 10.820260 40 H 9.928243 10.632644 10.461614 9.593134 8.845375 41 H 7.522260 8.312645 8.234790 7.375749 6.507119 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476129 5.552626 4.974149 3.757539 2.422307 30 C 5.109554 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815762 9.848593 10.014796 11.360896 33 H 4.654284 5.271891 6.597160 7.208418 8.652652 34 H 3.878830 4.603229 6.249961 6.590178 7.960390 35 H 6.020014 7.085675 9.179971 8.917716 9.956087 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207286 4.846021 2.715231 2.748223 2.168126 39 H 8.158147 6.877154 5.059268 4.653580 3.405192 40 H 6.958052 6.194996 5.919818 4.625517 3.406404 41 H 4.481414 3.781447 4.074439 2.669591 2.150301 42 H 2.694810 3.884982 6.083952 5.895802 7.091504 43 H 2.764603 3.471912 5.188661 5.366892 6.681514 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493207 13.745534 13.970163 12.973706 11.643835 33 H 9.498309 10.850257 11.413171 10.727716 9.359770 34 H 8.962882 10.245000 10.626666 9.803711 8.458304 35 H 11.201297 12.229968 12.146689 11.013638 9.866369 36 H 6.255069 7.328269 7.317881 6.226178 4.926141 37 H 2.887110 4.220864 5.270230 5.310323 4.321314 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293025 9.444480 9.556878 8.540183 7.252710 43 H 7.687539 8.938768 9.299968 8.493719 7.168749 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831559 4.165781 0.000000 34 H 12.013474 5.238506 3.875905 0.000000 35 H 13.355220 6.164708 7.358832 4.263576 0.000000 36 H 8.635705 6.801080 5.435290 4.512456 5.832549 37 H 6.602008 10.685017 7.203388 6.999355 10.109038 38 H 4.578053 12.489503 9.224474 8.874893 11.477308 39 H 2.673838 14.627098 11.563628 11.055514 13.195569 40 H 2.675626 13.320268 11.360268 10.322476 11.136371 41 H 4.595024 10.901839 8.938368 7.911465 9.008113 42 H 10.880655 4.589689 3.830945 4.538115 6.141061 43 H 10.674802 5.132826 2.758068 4.520770 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610430 2.214428 0.000000 39 H 8.328961 4.661642 2.450510 0.000000 40 H 6.550368 6.335736 4.961985 4.307489 0.000000 41 H 4.118324 4.806586 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464458 10.375928 8.880132 43 H 3.312612 6.016213 7.647911 9.758733 9.028032 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661463 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999433749 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000047 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 857. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 857. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000375 -0.000000037 -0.000000108 2 9 -0.000001374 0.000000870 0.000000611 3 9 0.000000144 -0.000000116 -0.000000090 4 8 -0.000000879 -0.000000056 -0.000000200 5 1 -0.000000959 0.000000176 0.000000024 6 7 -0.000001674 -0.000000545 -0.000000811 7 7 -0.000000919 -0.000000544 -0.000000650 8 7 -0.000000950 -0.000000522 -0.000000631 9 7 0.000000485 0.000000026 0.000000048 10 7 0.000002608 0.000000210 0.000000610 11 6 -0.000001375 -0.000000567 -0.000000755 12 6 -0.000001382 -0.000000533 -0.000000740 13 6 -0.000000525 -0.000000496 -0.000000546 14 6 -0.000000487 -0.000000114 -0.000000177 15 6 -0.000000554 0.000000164 0.000000054 16 6 -0.000000959 0.000000396 0.000000225 17 6 -0.000000989 0.000000630 0.000000445 18 6 -0.000000622 0.000000649 0.000000511 19 6 -0.000000254 0.000000337 0.000000323 20 6 -0.000000221 0.000000176 0.000000110 21 6 -0.000000036 -0.000000079 -0.000000095 22 6 0.000000049 -0.000000044 -0.000000009 23 6 0.000000064 -0.000000013 0.000000010 24 6 0.000000497 0.000000015 0.000000113 25 6 0.000000950 0.000000073 0.000000208 26 6 0.000000979 0.000000061 0.000000237 27 6 0.000001408 0.000000135 0.000000327 28 6 0.000001806 0.000000139 0.000000435 29 6 0.000001775 0.000000113 0.000000425 30 6 0.000001348 0.000000109 0.000000304 31 6 0.000002259 0.000000168 0.000000492 32 1 -0.000001491 -0.000000569 -0.000000774 33 1 -0.000001481 -0.000000549 -0.000000744 34 1 -0.000001239 0.000000408 0.000000192 35 1 -0.000000672 0.000000842 0.000000699 36 1 0.000000262 -0.000000083 -0.000000042 37 1 -0.000000025 0.000000005 0.000000023 38 1 0.000000675 0.000000027 0.000000137 39 1 0.000001432 0.000000107 0.000000320 40 1 0.000002093 0.000000161 0.000000478 41 1 0.000001326 0.000000091 0.000000293 42 1 -0.000000215 -0.000000557 -0.000000569 43 1 -0.000000503 -0.000000665 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000734 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 0.000000008 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= 1.64D-11 DEPred=-5.68D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00037 0.00314 0.00511 0.00598 0.00925 Eigenvalues --- 0.01158 0.01480 0.01526 0.01695 0.01790 Eigenvalues --- 0.01812 0.01857 0.01874 0.02027 0.02064 Eigenvalues --- 0.02072 0.02116 0.02129 0.02133 0.02170 Eigenvalues --- 0.02174 0.02177 0.02200 0.02206 0.02225 Eigenvalues --- 0.02308 0.02366 0.02411 0.02471 0.02509 Eigenvalues --- 0.02522 0.03834 0.04692 0.04933 0.05438 Eigenvalues --- 0.05558 0.06250 0.06651 0.07144 0.07313 Eigenvalues --- 0.07552 0.08459 0.09387 0.11350 0.12723 Eigenvalues --- 0.14750 0.15690 0.15844 0.15903 0.15950 Eigenvalues --- 0.15999 0.16006 0.16016 0.16030 0.16085 Eigenvalues --- 0.16196 0.16320 0.18649 0.21080 0.22020 Eigenvalues --- 0.22575 0.22924 0.23073 0.23593 0.23743 Eigenvalues --- 0.23919 0.24108 0.24221 0.24754 0.25033 Eigenvalues --- 0.25124 0.25315 0.25392 0.25811 0.26226 Eigenvalues --- 0.27468 0.28313 0.31671 0.33181 0.34285 Eigenvalues --- 0.34395 0.34723 0.34980 0.35231 0.35322 Eigenvalues --- 0.35355 0.35386 0.35444 0.35554 0.35809 Eigenvalues --- 0.35860 0.35978 0.36445 0.36709 0.39782 Eigenvalues --- 0.40275 0.40845 0.41269 0.41717 0.42388 Eigenvalues --- 0.42944 0.43612 0.44756 0.45558 0.45729 Eigenvalues --- 0.46550 0.46607 0.46731 0.47317 0.48594 Eigenvalues --- 0.49129 0.50224 0.51463 0.51792 0.52191 Eigenvalues --- 0.53513 0.54064 0.54260 0.55983 0.57634 Eigenvalues --- 0.59768 0.65911 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.21353186D-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: 0.60011 0.39989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 -0.00000 0.00000 3.34953 R2 3.18095 0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 -0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 -0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 -0.00000 0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.90755 0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92151 0.00000 -0.00000 0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 -0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 -0.00000 -0.00000 -0.00000 1.95573 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0.06818 D59 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D60 -0.05230 0.00000 0.00000 -0.00000 0.00000 -0.05230 D61 0.05265 0.00000 0.00000 -0.00000 0.00000 0.05265 D62 -3.13871 0.00000 0.00000 -0.00000 0.00000 -3.13871 D63 -3.10965 -0.00000 -0.00000 0.00000 -0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 0.00000 -0.00000 0.08322 D65 0.08243 -0.00000 -0.00000 0.00000 -0.00000 0.08243 D66 -3.00788 0.00000 -0.00000 0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 0.00000 3.05152 D69 3.06432 -0.00000 0.00000 -0.00000 0.00000 3.06432 D70 -0.03874 0.00000 0.00000 -0.00000 0.00000 -0.03874 D71 0.07761 0.00000 -0.00000 0.00000 -0.00000 0.07761 D72 -3.12272 0.00000 -0.00000 0.00000 -0.00000 -3.12272 D73 -3.06791 0.00000 -0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D77 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-0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.715143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190540 5.354168 7.722178 2 9 0 -0.344515 7.429252 1.436050 3 9 0 2.935145 10.161298 4.811869 4 8 0 2.705740 5.928620 5.037233 5 1 0 1.759404 5.737552 4.980955 6 7 0 5.192624 6.072509 1.650582 7 7 0 4.919241 8.139502 2.530352 8 7 0 4.746428 7.191420 3.479234 9 7 0 1.871131 7.726694 8.747188 10 7 0 -0.084920 9.145664 15.957168 11 6 0 5.184575 7.417903 1.456269 12 6 0 4.908870 5.969378 2.936621 13 6 0 4.399106 7.547549 4.832580 14 6 0 2.894328 7.321019 5.129447 15 6 0 2.003147 8.103154 4.109636 16 6 0 1.188487 7.401977 3.214661 17 6 0 0.434641 8.117178 2.295472 18 6 0 0.418958 9.513318 2.278920 19 6 0 1.253201 10.205710 3.141512 20 6 0 2.035452 9.495674 4.013353 21 6 0 2.541203 7.843407 6.467309 22 6 0 2.191469 7.121872 7.591933 23 6 0 1.765979 5.502243 9.344299 24 6 0 1.638461 6.848958 9.729026 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087595 6.426580 12.139308 27 6 0 0.738723 6.892000 13.397561 28 6 0 0.569126 8.267474 13.607055 29 6 0 0.752752 9.169268 12.548740 30 6 0 1.101021 8.693367 11.295456 31 6 0 0.208548 8.751641 14.903268 32 1 0 5.386044 7.880488 0.499309 33 1 0 4.813218 5.058799 3.509902 34 1 0 1.163150 6.319383 3.177377 35 1 0 -0.289583 10.011632 1.616944 36 1 0 2.550894 8.921259 6.593029 37 1 0 1.619727 4.619170 9.951728 38 1 0 1.218985 5.359195 12.000012 39 1 0 0.598561 6.196759 14.217795 40 1 0 0.621400 10.233078 12.713776 41 1 0 1.244239 9.382825 10.471203 42 1 0 4.654201 8.595571 4.973491 43 1 0 4.976264 6.932558 5.527173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088574 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793627 4.952218 4.244877 0.000000 5 H 2.801279 4.455859 4.580446 0.967070 0.000000 6 N 6.811225 5.704969 5.639871 4.204129 4.794849 7 N 6.492992 5.423013 3.637254 4.008995 4.664696 8 N 5.283052 5.490798 3.725163 2.861195 3.645712 9 N 2.604140 7.645279 4.748279 4.206354 4.260713 10 N 9.347097 14.624511 11.591807 11.721013 11.640189 11 C 7.244643 5.529138 4.883257 4.602813 5.194111 12 C 5.537992 5.655174 4.998434 3.044341 3.761938 13 C 4.247171 5.835438 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543402 3.621287 2.365947 2.466308 2.532723 16 C 5.051271 2.348253 3.635346 2.791882 2.493201 17 C 6.337708 1.348677 4.094289 4.179107 3.824845 18 C 7.075738 2.374163 3.628623 5.068305 4.832618 19 C 6.737846 3.629051 2.370866 4.898687 4.858419 20 C 5.561610 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814848 2.875463 2.395538 2.693526 22 C 1.772496 6.664877 4.185680 2.866151 2.986675 23 C 1.683287 8.408802 6.604290 4.428969 4.369689 24 C 2.562544 8.546484 6.068889 4.898881 4.877913 25 C 3.992483 9.773127 7.075419 6.358698 6.313823 26 C 4.677349 10.845092 8.429289 7.301084 7.222749 27 C 6.056622 12.022470 9.445987 8.642473 8.556506 28 C 6.763735 12.233998 9.302682 9.136586 9.067903 29 C 6.318063 11.301483 8.099761 8.410630 8.370268 30 C 5.010550 10.044673 6.896066 7.027397 7.003087 31 C 8.187745 13.543284 10.547880 10.561442 10.485331 32 H 8.292368 5.824122 5.459595 5.620193 6.150597 33 H 4.970809 6.043353 5.590865 2.744229 3.456947 34 H 4.758401 2.556772 4.535619 2.447721 1.986691 35 H 8.069501 2.589290 4.541896 6.110754 5.812287 36 H 3.758852 6.099500 2.204058 3.376443 3.655301 37 H 2.415976 9.179955 7.672264 5.200610 5.096947 38 H 4.386776 10.877819 8.813330 7.142477 7.049990 39 H 6.740727 12.875614 10.471324 9.423101 9.320818 40 H 7.154160 11.661112 8.233997 9.044454 9.016725 41 H 4.968169 9.379477 5.957621 6.602693 6.610313 42 H 4.912391 6.233855 2.330831 3.303512 4.067945 43 H 3.881960 6.730132 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025379 0.000000 10 N 15.555550 14.364309 13.522568 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525102 12 C 1.321002 2.207850 1.346924 6.788130 14.302496 13 C 3.595904 2.433352 1.441876 4.663358 12.100286 14 C 4.352406 3.394920 2.484004 3.781475 11.377381 15 C 4.510346 3.316483 2.958759 4.654679 12.075217 16 C 4.499659 3.864032 3.573972 5.583932 12.924144 17 C 5.218712 4.490802 4.566162 6.621225 13.710203 18 C 5.917927 4.712020 5.055587 6.865807 13.692462 19 C 5.901294 4.252362 4.626299 6.160435 12.928855 20 C 5.221923 3.514930 3.597814 5.056232 12.135617 21 C 5.776415 4.608944 3.770504 2.379173 9.932261 22 C 6.738527 5.839171 4.842206 1.342773 8.902518 23 C 8.441585 7.957893 6.792303 2.305598 7.773699 24 C 8.859809 8.015606 6.988323 1.337372 6.858181 25 C 10.282535 9.325993 8.353004 2.437226 5.387184 26 C 11.268984 10.485592 9.432334 3.716276 4.831590 27 C 12.589690 11.710219 10.701615 4.858501 3.508416 28 C 13.005839 11.900975 11.008202 5.060234 2.592687 29 C 12.168493 10.898997 10.105309 4.217059 3.509934 30 C 10.799708 9.576670 8.754323 2.832172 4.831417 31 C 14.410150 13.253467 12.390932 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446201 33 H 2.151424 3.234423 2.133888 6.572876 13.986731 34 H 4.316098 4.223706 3.700196 5.788311 13.147950 35 H 6.750734 5.609904 6.064909 7.792945 14.367804 36 H 6.286644 4.767132 4.184308 2.555281 9.730621 37 H 9.153513 8.851912 7.634521 3.342278 7.711050 38 H 11.108974 10.540230 9.402317 4.075685 5.629974 39 H 13.381169 12.611061 11.554690 5.821313 3.491219 40 H 12.672832 11.249739 10.561454 4.855678 3.492985 41 H 10.215248 8.837908 8.121282 2.471436 5.649665 42 H 4.206836 2.499435 2.052548 4.768774 11.975100 43 H 3.976738 3.231238 2.076990 4.543237 11.802467 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365881 3.996360 3.598184 2.565707 1.398679 17 C 4.873923 5.004282 4.741137 3.836059 2.398250 18 C 5.270543 5.757724 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452218 3.868673 2.433192 20 C 4.557718 4.674468 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492323 1.479007 2.432199 22 C 6.833205 5.512209 3.559339 2.568562 3.622813 23 C 8.807812 7.152224 5.610012 4.727165 5.850016 24 C 9.018710 7.589863 5.664308 4.791260 5.769190 25 C 10.383817 9.014962 6.984999 6.162124 7.046496 26 C 11.484567 9.975000 8.100059 7.294001 8.253773 27 C 12.752906 11.299231 9.337400 8.555255 9.451519 28 C 13.025580 11.746182 9.600961 8.841503 9.606476 29 C 12.072748 10.950135 8.687059 7.940295 8.597591 30 C 10.729017 9.580707 7.345681 6.566502 7.266236 31 C 14.400051 13.154264 10.974031 10.236584 10.961004 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186201 34 H 4.510079 3.769732 3.836599 2.794785 2.180949 35 H 6.059674 6.716046 6.196435 5.451088 3.887468 36 H 5.965120 5.257658 2.898645 2.195629 2.671434 37 H 9.628803 7.864683 6.519664 5.672652 6.812869 38 H 11.451405 9.804725 8.140893 7.338950 8.390605 39 H 13.615405 12.078715 10.215236 9.441005 10.381816 40 H 12.469131 11.495839 9.143106 8.436133 8.970899 41 H 10.032757 9.047159 6.716807 5.958876 6.533226 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681536 4.983485 4.277891 3.001278 22 C 4.499438 5.668296 6.090066 5.495148 4.297152 23 C 6.443209 7.635202 8.235457 7.801289 6.666265 24 C 6.553264 7.636446 8.005628 7.403483 6.311230 25 C 7.860240 8.854401 9.104719 8.441480 7.427988 26 C 8.978358 10.009275 10.353853 9.760614 8.737786 27 C 10.205578 11.173626 11.427936 10.790362 9.824662 28 C 10.446748 11.313381 11.397425 10.665472 9.782520 29 C 9.509901 10.312013 10.281001 9.477373 8.637400 30 C 8.183801 9.042996 9.079397 8.294404 7.385518 31 C 11.807007 12.625775 12.649054 11.897248 11.067131 32 H 5.022110 5.272439 5.523141 5.428470 5.117011 33 H 4.326236 5.477268 6.377113 6.268981 5.258832 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857373 4.848424 3.904714 2.692649 37 H 7.301921 8.500514 9.179678 8.816054 7.695285 38 H 9.019771 10.119277 10.601716 10.097668 9.031267 39 H 11.084653 12.077114 12.392278 11.797640 10.820265 40 H 9.928238 10.632638 10.461609 9.593131 8.845375 41 H 7.522252 8.312635 8.234781 7.375744 6.507118 42 H 4.065627 5.020491 5.102965 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223745 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422306 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799521 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848592 10.014795 11.360895 33 H 4.654283 5.271890 6.597158 7.208416 8.652650 34 H 3.878831 4.603230 6.249963 6.590180 7.960393 35 H 6.020015 7.085677 9.179974 8.917720 9.956093 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486981 1.081747 2.240960 2.944412 38 H 6.207283 4.846020 2.715231 2.748223 2.168125 39 H 8.158146 6.877153 5.059268 4.653579 3.405192 40 H 6.958054 6.194997 5.919817 4.625517 3.406404 41 H 4.481416 3.781448 4.074438 2.669592 2.150301 42 H 2.694810 3.884981 6.083951 5.895800 7.091502 43 H 2.764602 3.471910 5.188658 5.366889 6.681511 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493202 13.745530 13.970163 12.973709 11.643839 33 H 9.498302 10.850250 11.413168 10.727718 9.359772 34 H 8.962890 10.245007 10.626669 9.803709 8.458301 35 H 11.201310 12.229981 12.146695 11.013637 9.866367 36 H 6.255068 7.328268 7.317882 6.226180 4.926143 37 H 2.887110 4.220863 5.270228 5.310321 4.321312 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293017 9.444473 9.556877 8.540188 7.252716 43 H 7.687528 8.938759 9.299966 8.493723 7.168755 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831557 4.165781 0.000000 34 H 12.013478 5.238505 3.875905 0.000000 35 H 13.355227 6.164708 7.358832 4.263576 0.000000 36 H 8.635706 6.801081 5.435290 4.512456 5.832549 37 H 6.602007 10.685015 7.203386 6.999358 10.109041 38 H 4.578053 12.489494 9.224463 8.874906 11.477327 39 H 2.673838 14.627091 11.563618 11.055525 13.195586 40 H 2.675626 13.320275 11.360273 10.322471 11.136364 41 H 4.595024 10.901846 8.938374 7.911457 9.008102 42 H 10.880654 4.589689 3.830945 4.538115 6.141061 43 H 10.674799 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610427 2.214430 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550372 6.335734 4.961985 4.307489 0.000000 41 H 4.118329 4.806585 4.304357 4.960330 2.477900 42 H 2.674486 7.057098 8.464445 10.375918 8.880142 43 H 3.312612 6.016210 7.647892 9.758719 9.028042 41 42 43 41 H 0.000000 42 H 6.517089 0.000000 43 H 6.661476 1.782106 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): 0.3149045 0.0583592 0.0551951 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 2801.5999045744 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000018 0.000010 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1508. 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 3.11D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 1713 222. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000375 -0.000000038 -0.000000079 2 9 -0.000001378 0.000000864 0.000000607 3 9 0.000000167 -0.000000098 -0.000000069 4 8 -0.000000872 -0.000000058 -0.000000199 5 1 -0.000000951 0.000000180 0.000000026 6 7 -0.000001672 -0.000000549 -0.000000809 7 7 -0.000000930 -0.000000532 -0.000000646 8 7 -0.000000933 -0.000000520 -0.000000647 9 7 0.000000500 -0.000000002 0.000000081 10 7 0.000002610 0.000000209 0.000000604 11 6 -0.000001374 -0.000000573 -0.000000746 12 6 -0.000001392 -0.000000541 -0.000000737 13 6 -0.000000521 -0.000000497 -0.000000553 14 6 -0.000000501 -0.000000106 -0.000000209 15 6 -0.000000546 0.000000116 0.000000073 16 6 -0.000000947 0.000000400 0.000000231 17 6 -0.000000985 0.000000647 0.000000448 18 6 -0.000000641 0.000000621 0.000000507 19 6 -0.000000270 0.000000417 0.000000302 20 6 -0.000000230 0.000000129 0.000000102 21 6 -0.000000048 -0.000000073 -0.000000083 22 6 0.000000027 -0.000000041 -0.000000012 23 6 0.000000065 -0.000000001 0.000000004 24 6 0.000000480 0.000000022 0.000000089 25 6 0.000000951 0.000000061 0.000000204 26 6 0.000000976 0.000000062 0.000000211 27 6 0.000001399 0.000000092 0.000000314 28 6 0.000001810 0.000000131 0.000000420 29 6 0.000001791 0.000000142 0.000000398 30 6 0.000001364 0.000000094 0.000000294 31 6 0.000002244 0.000000190 0.000000554 32 1 -0.000001491 -0.000000567 -0.000000773 33 1 -0.000001479 -0.000000546 -0.000000747 34 1 -0.000001238 0.000000412 0.000000192 35 1 -0.000000665 0.000000842 0.000000702 36 1 0.000000266 -0.000000085 -0.000000039 37 1 -0.000000016 0.000000023 0.000000012 38 1 0.000000668 0.000000036 0.000000139 39 1 0.000001424 0.000000105 0.000000325 40 1 0.000002100 0.000000168 0.000000485 41 1 0.000001335 0.000000091 0.000000301 42 1 -0.000000218 -0.000000561 -0.000000568 43 1 -0.000000503 -0.000000665 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.82D-12 DEPred=-1.72D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00035 0.00323 0.00512 0.00614 0.00918 Eigenvalues --- 0.01154 0.01484 0.01525 0.01696 0.01782 Eigenvalues --- 0.01797 0.01842 0.01883 0.02033 0.02064 Eigenvalues --- 0.02075 0.02112 0.02128 0.02132 0.02171 Eigenvalues --- 0.02175 0.02178 0.02200 0.02206 0.02229 Eigenvalues --- 0.02311 0.02369 0.02413 0.02471 0.02509 Eigenvalues --- 0.02520 0.03849 0.04681 0.04943 0.05432 Eigenvalues --- 0.05565 0.06243 0.06651 0.07180 0.07317 Eigenvalues --- 0.07557 0.08459 0.09383 0.11449 0.12736 Eigenvalues --- 0.14852 0.15680 0.15837 0.15903 0.15949 Eigenvalues --- 0.15999 0.16006 0.16016 0.16030 0.16088 Eigenvalues --- 0.16191 0.16309 0.18673 0.20978 0.22021 Eigenvalues --- 0.22579 0.22928 0.23073 0.23580 0.23742 Eigenvalues --- 0.23921 0.24114 0.24234 0.24749 0.25021 Eigenvalues --- 0.25123 0.25321 0.25391 0.25813 0.26237 Eigenvalues --- 0.27465 0.28347 0.31681 0.33236 0.34289 Eigenvalues --- 0.34390 0.34719 0.34981 0.35232 0.35323 Eigenvalues --- 0.35354 0.35384 0.35445 0.35555 0.35811 Eigenvalues --- 0.35859 0.35987 0.36430 0.36663 0.39790 Eigenvalues --- 0.40245 0.40698 0.41250 0.41718 0.42391 Eigenvalues --- 0.42945 0.43707 0.44738 0.45561 0.45732 Eigenvalues --- 0.46551 0.46587 0.46718 0.47289 0.48583 Eigenvalues --- 0.49143 0.50297 0.51422 0.51747 0.52184 Eigenvalues --- 0.53520 0.54032 0.54253 0.56011 0.57639 Eigenvalues --- 0.59762 0.65941 1.26468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.58158928D-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: 0.44939 0.55061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 0.00000 0.00000 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0.06818 D59 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D60 -0.05230 -0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 -0.00000 0.00000 -3.10965 D64 0.08322 -0.00000 0.00000 0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 0.00000 -0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 -0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 0.00000 -0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07761 D72 -3.12272 -0.00000 0.00000 0.00000 0.00000 -3.12272 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 0.00000 0.00000 -0.00000 0.00000 3.13523 D77 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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=-1.289456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190545 5.354168 7.722179 2 9 0 -0.344517 7.429247 1.436055 3 9 0 2.935144 10.161297 4.811869 4 8 0 2.705744 5.928619 5.037233 5 1 0 1.759409 5.737550 4.980956 6 7 0 5.192624 6.072512 1.650580 7 7 0 4.919240 8.139505 2.530350 8 7 0 4.746429 7.191423 3.479232 9 7 0 1.871132 7.726694 8.747188 10 7 0 -0.084924 9.145666 15.957166 11 6 0 5.184574 7.417906 1.456267 12 6 0 4.908871 5.969381 2.936619 13 6 0 4.399107 7.547551 4.832579 14 6 0 2.894330 7.321018 5.129447 15 6 0 2.003147 8.103153 4.109637 16 6 0 1.188487 7.401974 3.214663 17 6 0 0.434638 8.117174 2.295475 18 6 0 0.418954 9.513314 2.278924 19 6 0 1.253197 10.205708 3.141514 20 6 0 2.035450 9.495673 4.013354 21 6 0 2.541205 7.843407 6.467309 22 6 0 2.191471 7.121872 7.591934 23 6 0 1.765983 5.502243 9.344299 24 6 0 1.638462 6.848958 9.729027 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087583 6.426580 12.139305 27 6 0 0.738710 6.892000 13.397557 28 6 0 0.569124 8.267475 13.607053 29 6 0 0.752763 9.169270 12.548742 30 6 0 1.101033 8.693368 11.295458 31 6 0 0.208546 8.751643 14.903266 32 1 0 5.386041 7.880492 0.499307 33 1 0 4.813221 5.058801 3.509900 34 1 0 1.163151 6.319381 3.177380 35 1 0 -0.289589 10.011627 1.616949 36 1 0 2.550895 8.921258 6.593029 37 1 0 1.619732 4.619170 9.951729 38 1 0 1.218962 5.359193 12.000007 39 1 0 0.598538 6.196758 14.217790 40 1 0 0.621421 10.233080 12.713780 41 1 0 1.244261 9.382827 10.471207 42 1 0 4.654201 8.595573 4.973490 43 1 0 4.976267 6.932560 5.527171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088572 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811227 5.704970 5.639870 4.204129 4.794849 7 N 6.492993 5.423015 3.637253 4.008995 4.664696 8 N 5.283053 5.490799 3.725162 2.861195 3.645712 9 N 2.604140 7.645276 4.748279 4.206354 4.260713 10 N 9.347097 14.624505 11.591806 11.721013 11.640189 11 C 7.244644 5.529140 4.883256 4.602813 5.194111 12 C 5.537993 5.655174 4.998433 3.044341 3.761938 13 C 4.247172 5.835439 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051270 2.348253 3.635346 2.791882 2.493201 17 C 6.337707 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629051 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814847 2.875463 2.395538 2.693526 22 C 1.772496 6.664876 4.185680 2.866151 2.986675 23 C 1.683287 8.408799 6.604291 4.428969 4.369688 24 C 2.562544 8.546481 6.068889 4.898881 4.877912 25 C 3.992483 9.773123 7.075419 6.358698 6.313822 26 C 4.677350 10.845083 8.429289 7.301085 7.222747 27 C 6.056622 12.022461 9.445987 8.642473 8.556504 28 C 6.763735 12.233993 9.302681 9.136586 9.067902 29 C 6.318063 11.301483 8.099759 8.410631 8.370269 30 C 5.010550 10.044673 6.896064 7.027397 7.003088 31 C 8.187745 13.543279 10.547879 10.561442 10.485331 32 H 8.292369 5.824124 5.459594 5.620194 6.150597 33 H 4.970811 6.043353 5.590864 2.744228 3.456946 34 H 4.758400 2.556772 4.535619 2.447722 1.986690 35 H 8.069500 2.589290 4.541896 6.110754 5.812286 36 H 3.758852 6.099499 2.204059 3.376443 3.655301 37 H 2.415976 9.179952 7.672265 5.200610 5.096946 38 H 4.386777 10.877807 8.813331 7.142477 7.049986 39 H 6.740728 12.875602 10.471325 9.423101 9.320815 40 H 7.154161 11.661115 8.233994 9.044454 9.016727 41 H 4.968169 9.379482 5.957618 6.602693 6.610316 42 H 4.912392 6.233855 2.330831 3.303512 4.067945 43 H 3.881962 6.730132 3.886204 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555552 14.364309 13.522569 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525103 12 C 1.321002 2.207850 1.346924 6.788131 14.302498 13 C 3.595904 2.433352 1.441876 4.663359 12.100287 14 C 4.352406 3.394920 2.484004 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654678 12.075215 16 C 4.499660 3.864033 3.573973 5.583930 12.924141 17 C 5.218712 4.490803 4.566162 6.621223 13.710199 18 C 5.917927 4.712020 5.055587 6.865805 13.692457 19 C 5.901294 4.252362 4.626299 6.160433 12.928851 20 C 5.221923 3.514930 3.597813 5.056230 12.135614 21 C 5.776415 4.608944 3.770504 2.379173 9.932261 22 C 6.738528 5.839172 4.842206 1.342773 8.902518 23 C 8.441587 7.957894 6.792305 2.305598 7.773699 24 C 8.859810 8.015607 6.988324 1.337372 6.858181 25 C 10.282537 9.325994 8.353005 2.437226 5.387184 26 C 11.268988 10.485596 9.432339 3.716276 4.831590 27 C 12.589694 11.710222 10.701619 4.858501 3.508416 28 C 13.005840 11.900976 11.008203 5.060234 2.592687 29 C 12.168492 10.898995 10.105308 4.217059 3.509934 30 C 10.799707 9.576668 8.754321 2.832171 4.831417 31 C 14.410152 13.253467 12.390933 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572878 13.986734 34 H 4.316099 4.223707 3.700196 5.788309 13.147947 35 H 6.750734 5.609905 6.064909 7.792942 14.367798 36 H 6.286643 4.767132 4.184308 2.555281 9.730620 37 H 9.153515 8.851913 7.634522 3.342279 7.711051 38 H 11.108981 10.540236 9.402324 4.075686 5.629974 39 H 13.381174 12.611065 11.554695 5.821313 3.491219 40 H 12.672830 11.249735 10.561451 4.855677 3.492985 41 H 10.215245 8.837903 8.121278 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975101 43 H 3.976739 3.231238 2.076990 4.543239 11.802470 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365881 3.996360 3.598184 2.565707 1.398679 17 C 4.873923 5.004282 4.741137 3.836059 2.398250 18 C 5.270543 5.757724 5.121230 4.365677 2.801738 19 C 5.105645 5.599322 4.452218 3.868673 2.433192 20 C 4.557717 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512210 3.559340 2.568562 3.622812 23 C 8.807814 7.152226 5.610014 4.727165 5.850015 24 C 9.018711 7.589864 5.664309 4.791260 5.769189 25 C 10.383818 9.014964 6.985000 6.162124 7.046495 26 C 11.484571 9.975005 8.100063 7.294002 8.253770 27 C 12.752909 11.299235 9.337404 8.555256 9.451516 28 C 13.025580 11.746183 9.600962 8.841503 9.606474 29 C 12.072746 10.950134 8.687057 7.940294 8.597590 30 C 10.729016 9.580706 7.345679 6.566502 7.266236 31 C 14.400052 13.154265 10.974033 10.236584 10.961002 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186200 34 H 4.510081 3.769733 3.836600 2.794785 2.180949 35 H 6.059675 6.716046 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628805 7.864685 6.519666 5.672652 6.812868 38 H 11.451411 9.804732 8.140901 7.338951 8.390602 39 H 13.615410 12.078721 10.215242 9.441006 10.381812 40 H 12.469128 11.495836 9.143102 8.436132 8.970899 41 H 10.032753 9.047155 6.716802 5.958874 6.533227 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681535 4.983484 4.277890 3.001277 22 C 4.499437 5.668295 6.090065 5.495147 4.297151 23 C 6.443207 7.635200 8.235455 7.801287 6.666264 24 C 6.553262 7.636443 8.005625 7.403481 6.311229 25 C 7.860237 8.854397 9.104715 8.441477 7.427986 26 C 8.978352 10.009268 10.353846 9.760609 8.737784 27 C 10.205572 11.173619 11.427929 10.790356 9.824659 28 C 10.446745 11.313377 11.397420 10.665469 9.782517 29 C 9.509901 10.312012 10.281000 9.477372 8.637399 30 C 8.183801 9.042996 9.079396 8.294404 7.385517 31 C 11.807003 12.625770 12.649049 11.897244 11.067129 32 H 5.022111 5.272440 5.523142 5.428470 5.117010 33 H 4.326236 5.477267 6.377113 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904713 2.692649 37 H 7.301919 8.500512 9.179676 8.816052 7.695284 38 H 9.019764 10.119267 10.601707 10.097662 9.031264 39 H 11.084646 12.077105 12.392269 11.797633 10.820262 40 H 9.928240 10.632639 10.461610 9.593131 8.845375 41 H 7.522255 8.312639 8.234784 7.375746 6.507118 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476129 5.552627 4.974148 3.757539 2.422307 30 C 5.109554 4.168303 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848593 10.014796 11.360896 33 H 4.654284 5.271891 6.597160 7.208418 8.652652 34 H 3.878830 4.603229 6.249961 6.590178 7.960390 35 H 6.020014 7.085675 9.179971 8.917716 9.956088 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486981 1.081747 2.240960 2.944413 38 H 6.207285 4.846021 2.715231 2.748223 2.168126 39 H 8.158147 6.877153 5.059268 4.653580 3.405192 40 H 6.958053 6.194997 5.919818 4.625517 3.406404 41 H 4.481415 3.781447 4.074439 2.669592 2.150301 42 H 2.694810 3.884981 6.083952 5.895801 7.091503 43 H 2.764603 3.471912 5.188661 5.366891 6.681514 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493205 13.745533 13.970163 12.973707 11.643837 33 H 9.498307 10.850255 11.413170 10.727718 9.359772 34 H 8.962885 10.245002 10.626666 9.803709 8.458302 35 H 11.201301 12.229972 12.146690 11.013635 9.866366 36 H 6.255069 7.328268 7.317882 6.226179 4.926142 37 H 2.887110 4.220864 5.270229 5.310322 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293021 9.444477 9.556878 8.540186 7.252713 43 H 7.687536 8.938765 9.299968 8.493722 7.168753 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831559 4.165781 0.000000 34 H 12.013475 5.238506 3.875905 0.000000 35 H 13.355221 6.164708 7.358832 4.263576 0.000000 36 H 8.635706 6.801080 5.435290 4.512456 5.832549 37 H 6.602008 10.685017 7.203388 6.999356 10.109038 38 H 4.578053 12.489499 9.224470 8.874898 11.477315 39 H 2.673838 14.627096 11.563624 11.055518 13.195575 40 H 2.675626 13.320271 11.360271 10.322472 11.136366 41 H 4.595024 10.901842 8.938371 7.911460 9.008107 42 H 10.880655 4.589689 3.830945 4.538115 6.141061 43 H 10.674802 5.132826 2.758068 4.520770 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550369 6.335735 4.961985 4.307489 0.000000 41 H 4.118326 4.806586 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464453 10.375924 8.880137 43 H 3.312612 6.016212 7.647904 9.758728 9.028038 41 42 43 41 H 0.000000 42 H 6.517082 0.000000 43 H 6.661469 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999315037 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000010 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1954 1848. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 2 cycles NFock= 2 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 -0.000000377 -0.000000036 -0.000000094 2 9 -0.000001376 0.000000864 0.000000606 3 9 0.000000192 -0.000000078 -0.000000045 4 8 -0.000000876 -0.000000055 -0.000000196 5 1 -0.000000957 0.000000174 0.000000023 6 7 -0.000001667 -0.000000551 -0.000000827 7 7 -0.000000932 -0.000000553 -0.000000624 8 7 -0.000000937 -0.000000502 -0.000000657 9 7 0.000000487 0.000000015 0.000000061 10 7 0.000002609 0.000000210 0.000000608 11 6 -0.000001373 -0.000000569 -0.000000748 12 6 -0.000001396 -0.000000530 -0.000000714 13 6 -0.000000519 -0.000000497 -0.000000565 14 6 -0.000000500 -0.000000086 -0.000000215 15 6 -0.000000557 0.000000095 0.000000063 16 6 -0.000000940 0.000000411 0.000000239 17 6 -0.000000975 0.000000672 0.000000457 18 6 -0.000000630 0.000000632 0.000000515 19 6 -0.000000290 0.000000370 0.000000282 20 6 -0.000000259 0.000000119 0.000000080 21 6 -0.000000040 -0.000000085 -0.000000094 22 6 0.000000039 -0.000000046 0.000000004 23 6 0.000000062 -0.000000015 0.000000004 24 6 0.000000505 0.000000019 0.000000088 25 6 0.000000945 0.000000069 0.000000211 26 6 0.000000974 0.000000054 0.000000238 27 6 0.000001403 0.000000130 0.000000327 28 6 0.000001806 0.000000128 0.000000439 29 6 0.000001779 0.000000123 0.000000423 30 6 0.000001355 0.000000109 0.000000296 31 6 0.000002258 0.000000172 0.000000499 32 1 -0.000001490 -0.000000568 -0.000000774 33 1 -0.000001480 -0.000000551 -0.000000747 34 1 -0.000001238 0.000000414 0.000000194 35 1 -0.000000659 0.000000837 0.000000706 36 1 0.000000264 -0.000000080 -0.000000037 37 1 -0.000000021 0.000000017 0.000000016 38 1 0.000000683 0.000000035 0.000000139 39 1 0.000001440 0.000000109 0.000000321 40 1 0.000002087 0.000000164 0.000000478 41 1 0.000001320 0.000000090 0.000000293 42 1 -0.000000216 -0.000000564 -0.000000567 43 1 -0.000000503 -0.000000666 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000734 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 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= 7.28D-12 DEPred=-1.29D-12 R=-5.64D+00 Trust test=-5.64D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00309 0.00512 0.00590 0.00916 Eigenvalues --- 0.01157 0.01482 0.01527 0.01694 0.01790 Eigenvalues --- 0.01818 0.01854 0.01876 0.02025 0.02064 Eigenvalues --- 0.02071 0.02118 0.02129 0.02134 0.02170 Eigenvalues --- 0.02174 0.02177 0.02200 0.02207 0.02228 Eigenvalues --- 0.02310 0.02368 0.02412 0.02472 0.02511 Eigenvalues --- 0.02521 0.03863 0.04691 0.04932 0.05446 Eigenvalues --- 0.05571 0.06246 0.06646 0.07141 0.07314 Eigenvalues --- 0.07557 0.08459 0.09385 0.11360 0.12723 Eigenvalues --- 0.14730 0.15692 0.15838 0.15906 0.15951 Eigenvalues --- 0.15999 0.16006 0.16015 0.16032 0.16084 Eigenvalues --- 0.16194 0.16335 0.18648 0.21134 0.22020 Eigenvalues --- 0.22578 0.22913 0.23068 0.23613 0.23751 Eigenvalues --- 0.23919 0.24120 0.24224 0.24755 0.25031 Eigenvalues --- 0.25124 0.25327 0.25395 0.25813 0.26233 Eigenvalues --- 0.27467 0.28368 0.31673 0.33164 0.34284 Eigenvalues --- 0.34397 0.34732 0.34981 0.35232 0.35323 Eigenvalues --- 0.35355 0.35387 0.35445 0.35556 0.35810 Eigenvalues --- 0.35857 0.35983 0.36427 0.36763 0.39779 Eigenvalues --- 0.40301 0.40862 0.41257 0.41724 0.42388 Eigenvalues --- 0.42934 0.43650 0.44764 0.45557 0.45745 Eigenvalues --- 0.46549 0.46605 0.46741 0.47305 0.48607 Eigenvalues --- 0.49123 0.50259 0.51479 0.51750 0.52180 Eigenvalues --- 0.53494 0.54115 0.54261 0.56036 0.57661 Eigenvalues --- 0.59747 0.65854 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.86937636D-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: 0.43076 0.56924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R31 2.61009 0.00000 -0.00000 0.00000 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0.00000 0.00000 3.13523 D77 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08461 0.00000 0.00001 0.00000 0.00001 -3.08461 D80 0.05729 0.00000 0.00001 0.00000 0.00001 0.05730 D81 0.06749 0.00000 0.00001 -0.00000 0.00001 0.06750 D82 -3.07379 0.00000 0.00001 -0.00000 0.00001 -3.07378 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 -0.00000 -0.00000 -0.00000 -0.00218 D90 3.14068 0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D94 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.037552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190542 5.354168 7.722178 2 9 0 -0.344515 7.429250 1.436051 3 9 0 2.935144 10.161298 4.811870 4 8 0 2.705741 5.928619 5.037233 5 1 0 1.759406 5.737551 4.980956 6 7 0 5.192624 6.072511 1.650581 7 7 0 4.919241 8.139504 2.530352 8 7 0 4.746429 7.191422 3.479233 9 7 0 1.871131 7.726694 8.747188 10 7 0 -0.084921 9.145665 15.957167 11 6 0 5.184575 7.417905 1.456269 12 6 0 4.908870 5.969379 2.936620 13 6 0 4.399106 7.547550 4.832579 14 6 0 2.894329 7.321018 5.129447 15 6 0 2.003147 8.103154 4.109636 16 6 0 1.188487 7.401975 3.214661 17 6 0 0.434640 8.117176 2.295472 18 6 0 0.418957 9.513316 2.278921 19 6 0 1.253199 10.205709 3.141513 20 6 0 2.035451 9.495674 4.013354 21 6 0 2.541203 7.843407 6.467309 22 6 0 2.191469 7.121872 7.591933 23 6 0 1.765981 5.502243 9.344299 24 6 0 1.638461 6.848958 9.729027 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087590 6.426580 12.139307 27 6 0 0.738718 6.892000 13.397560 28 6 0 0.569126 8.267475 13.607054 29 6 0 0.752758 9.169269 12.548741 30 6 0 1.101027 8.693367 11.295457 31 6 0 0.208548 8.751642 14.903267 32 1 0 5.386043 7.880490 0.499309 33 1 0 4.813219 5.058800 3.509901 34 1 0 1.163151 6.319382 3.177378 35 1 0 -0.289585 10.011629 1.616946 36 1 0 2.550894 8.921258 6.593029 37 1 0 1.619729 4.619170 9.951728 38 1 0 1.218975 5.359194 12.000010 39 1 0 0.598552 6.196758 14.217793 40 1 0 0.621409 10.233079 12.713778 41 1 0 1.244248 9.382826 10.471205 42 1 0 4.654200 8.595572 4.973491 43 1 0 4.976265 6.932559 5.527172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088573 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455859 4.580446 0.967070 0.000000 6 N 6.811226 5.704969 5.639870 4.204129 4.794849 7 N 6.492993 5.423014 3.637254 4.008995 4.664696 8 N 5.283052 5.490798 3.725163 2.861195 3.645712 9 N 2.604140 7.645278 4.748278 4.206354 4.260713 10 N 9.347097 14.624510 11.591806 11.721013 11.640189 11 C 7.244644 5.529139 4.883257 4.602813 5.194111 12 C 5.537993 5.655173 4.998433 3.044341 3.761938 13 C 4.247171 5.835438 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532723 16 C 5.051271 2.348253 3.635346 2.791882 2.493201 17 C 6.337708 1.348677 4.094289 4.179107 3.824845 18 C 7.075738 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629051 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814848 2.875463 2.395538 2.693526 22 C 1.772496 6.664877 4.185680 2.866151 2.986675 23 C 1.683287 8.408801 6.604290 4.428969 4.369689 24 C 2.562544 8.546483 6.068889 4.898881 4.877913 25 C 3.992483 9.773126 7.075419 6.358698 6.313823 26 C 4.677349 10.845089 8.429289 7.301085 7.222748 27 C 6.056622 12.022467 9.445987 8.642473 8.556505 28 C 6.763735 12.233997 9.302681 9.136586 9.067903 29 C 6.318063 11.301484 8.099760 8.410631 8.370269 30 C 5.010550 10.044674 6.896065 7.027397 7.003088 31 C 8.187745 13.543283 10.547879 10.561442 10.485331 32 H 8.292369 5.824123 5.459595 5.620194 6.150598 33 H 4.970810 6.043352 5.590865 2.744228 3.456946 34 H 4.758401 2.556772 4.535619 2.447722 1.986691 35 H 8.069501 2.589290 4.541896 6.110754 5.812287 36 H 3.758852 6.099500 2.204058 3.376443 3.655301 37 H 2.415976 9.179954 7.672264 5.200610 5.096947 38 H 4.386777 10.877815 8.813330 7.142477 7.049989 39 H 6.740727 12.875610 10.471324 9.423101 9.320817 40 H 7.154160 11.661114 8.233995 9.044454 9.016726 41 H 4.968169 9.379480 5.957619 6.602693 6.610315 42 H 4.912392 6.233855 2.330831 3.303512 4.067945 43 H 3.881961 6.730132 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025380 0.000000 10 N 15.555551 14.364309 13.522568 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525102 12 C 1.321002 2.207850 1.346924 6.788130 14.302496 13 C 3.595904 2.433352 1.441876 4.663358 12.100286 14 C 4.352406 3.394920 2.484004 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654679 12.075216 16 C 4.499659 3.864033 3.573972 5.583932 12.924143 17 C 5.218712 4.490803 4.566162 6.621224 13.710202 18 C 5.917926 4.712020 5.055587 6.865806 13.692460 19 C 5.901294 4.252362 4.626299 6.160434 12.928854 20 C 5.221923 3.514930 3.597814 5.056231 12.135616 21 C 5.776415 4.608944 3.770504 2.379173 9.932261 22 C 6.738528 5.839171 4.842206 1.342773 8.902518 23 C 8.441586 7.957894 6.792304 2.305598 7.773699 24 C 8.859809 8.015606 6.988323 1.337372 6.858181 25 C 10.282536 9.325993 8.353004 2.437226 5.387184 26 C 11.268986 10.485594 9.432336 3.716276 4.831590 27 C 12.589692 11.710220 10.701617 4.858501 3.508416 28 C 13.005839 11.900975 11.008202 5.060234 2.592687 29 C 12.168492 10.898996 10.105309 4.217059 3.509934 30 C 10.799707 9.576669 8.754322 2.832171 4.831417 31 C 14.410151 13.253467 12.390932 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572877 13.986732 34 H 4.316098 4.223706 3.700196 5.788311 13.147950 35 H 6.750734 5.609905 6.064909 7.792944 14.367802 36 H 6.286644 4.767132 4.184308 2.555281 9.730620 37 H 9.153514 8.851912 7.634522 3.342279 7.711050 38 H 11.108977 10.540233 9.402320 4.075686 5.629974 39 H 13.381171 12.611063 11.554692 5.821313 3.491219 40 H 12.672831 11.249737 10.561453 4.855678 3.492985 41 H 10.215247 8.837905 8.121280 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768774 11.975100 43 H 3.976739 3.231238 2.076990 4.543237 11.802468 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365881 3.996359 3.598184 2.565707 1.398679 17 C 4.873923 5.004282 4.741137 3.836059 2.398250 18 C 5.270543 5.757724 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452218 3.868673 2.433193 20 C 4.557718 4.674468 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512209 3.559340 2.568562 3.622813 23 C 8.807813 7.152225 5.610013 4.727165 5.850015 24 C 9.018711 7.589863 5.664308 4.791260 5.769190 25 C 10.383817 9.014963 6.984999 6.162124 7.046496 26 C 11.484569 9.975002 8.100061 7.294002 8.253772 27 C 12.752907 11.299233 9.337402 8.555256 9.451518 28 C 13.025580 11.746182 9.600961 8.841503 9.606475 29 C 12.072747 10.950134 8.687058 7.940294 8.597590 30 C 10.729016 9.580707 7.345680 6.566502 7.266236 31 C 14.400051 13.154264 10.974032 10.236584 10.961003 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186200 34 H 4.510080 3.769732 3.836599 2.794785 2.180949 35 H 6.059674 6.716045 6.196435 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628804 7.864684 6.519665 5.672652 6.812869 38 H 11.451408 9.804728 8.140896 7.338950 8.390604 39 H 13.615407 12.078718 10.215238 9.441005 10.381814 40 H 12.469130 11.495837 9.143104 8.436132 8.970899 41 H 10.032755 9.047157 6.716805 5.958875 6.533226 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681536 4.983484 4.277891 3.001278 22 C 4.499438 5.668296 6.090066 5.495148 4.297151 23 C 6.443209 7.635201 8.235456 7.801288 6.666264 24 C 6.553263 7.636445 8.005627 7.403482 6.311230 25 C 7.860239 8.854400 9.104718 8.441479 7.427987 26 C 8.978356 10.009273 10.353850 9.760612 8.737785 27 C 10.205576 11.173623 11.427933 10.790360 9.824660 28 C 10.446747 11.313380 11.397424 10.665471 9.782519 29 C 9.509902 10.312013 10.281001 9.477373 8.637400 30 C 8.183801 9.042997 9.079397 8.294404 7.385518 31 C 11.807006 12.625773 12.649052 11.897247 11.067130 32 H 5.022111 5.272440 5.523142 5.428470 5.117011 33 H 4.326236 5.477267 6.377112 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904714 2.692649 37 H 7.301920 8.500514 9.179678 8.816053 7.695284 38 H 9.019769 10.119273 10.601713 10.097665 9.031266 39 H 11.084651 12.077111 12.392274 11.797637 10.820264 40 H 9.928239 10.632639 10.461610 9.593131 8.845375 41 H 7.522254 8.312637 8.234783 7.375745 6.507118 42 H 4.065627 5.020491 5.102965 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777503 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848592 10.014795 11.360895 33 H 4.654284 5.271890 6.597159 7.208417 8.652651 34 H 3.878831 4.603230 6.249963 6.590180 7.960392 35 H 6.020015 7.085676 9.179973 8.917719 9.956091 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486981 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715231 2.748223 2.168126 39 H 8.158146 6.877153 5.059268 4.653579 3.405192 40 H 6.958054 6.194997 5.919818 4.625517 3.406404 41 H 4.481416 3.781448 4.074438 2.669592 2.150301 42 H 2.694810 3.884981 6.083951 5.895800 7.091502 43 H 2.764603 3.471911 5.188659 5.366889 6.681512 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493203 13.745531 13.970163 12.973708 11.643838 33 H 9.498304 10.850252 11.413169 10.727718 9.359772 34 H 8.962889 10.245006 10.626668 9.803710 8.458302 35 H 11.201307 12.229978 12.146694 11.013637 9.866367 36 H 6.255068 7.328268 7.317882 6.226179 4.926143 37 H 2.887110 4.220864 5.270228 5.310321 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293018 9.444474 9.556877 8.540187 7.252714 43 H 7.687531 8.938761 9.299966 8.493722 7.168754 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831558 4.165781 0.000000 34 H 12.013477 5.238505 3.875904 0.000000 35 H 13.355225 6.164708 7.358832 4.263576 0.000000 36 H 8.635706 6.801081 5.435290 4.512456 5.832549 37 H 6.602007 10.685016 7.203387 6.999357 10.109040 38 H 4.578053 12.489496 9.224466 8.874903 11.477322 39 H 2.673838 14.627093 11.563621 11.055523 13.195582 40 H 2.675626 13.320273 11.360272 10.322472 11.136366 41 H 4.595024 10.901844 8.938373 7.911459 9.008105 42 H 10.880654 4.589689 3.830945 4.538115 6.141061 43 H 10.674800 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610427 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550370 6.335734 4.961985 4.307489 0.000000 41 H 4.118327 4.806585 4.304357 4.960330 2.477900 42 H 2.674485 7.057098 8.464448 10.375920 8.880139 43 H 3.312612 6.016211 7.647897 9.758723 9.028040 41 42 43 41 H 0.000000 42 H 6.517085 0.000000 43 H 6.661473 1.782106 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): 0.3149045 0.0583592 0.0551951 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 2801.5999055941 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3189 1089. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000373 -0.000000039 -0.000000104 2 9 -0.000001379 0.000000863 0.000000605 3 9 0.000000142 -0.000000120 -0.000000092 4 8 -0.000000883 -0.000000070 -0.000000202 5 1 -0.000000947 0.000000184 0.000000025 6 7 -0.000001675 -0.000000558 -0.000000793 7 7 -0.000000926 -0.000000515 -0.000000656 8 7 -0.000000938 -0.000000530 -0.000000648 9 7 0.000000474 0.000000002 0.000000085 10 7 0.000002611 0.000000209 0.000000604 11 6 -0.000001377 -0.000000562 -0.000000744 12 6 -0.000001387 -0.000000557 -0.000000740 13 6 -0.000000521 -0.000000491 -0.000000540 14 6 -0.000000499 -0.000000124 -0.000000191 15 6 -0.000000544 0.000000172 0.000000065 16 6 -0.000000959 0.000000393 0.000000223 17 6 -0.000000995 0.000000624 0.000000443 18 6 -0.000000630 0.000000651 0.000000504 19 6 -0.000000237 0.000000353 0.000000345 20 6 -0.000000220 0.000000176 0.000000103 21 6 -0.000000040 -0.000000073 -0.000000090 22 6 0.000000052 -0.000000043 -0.000000025 23 6 0.000000057 0.000000015 0.000000020 24 6 0.000000501 0.000000012 0.000000110 25 6 0.000000949 0.000000059 0.000000206 26 6 0.000000981 0.000000072 0.000000200 27 6 0.000001410 0.000000073 0.000000308 28 6 0.000001815 0.000000134 0.000000396 29 6 0.000001789 0.000000151 0.000000384 30 6 0.000001357 0.000000083 0.000000301 31 6 0.000002235 0.000000200 0.000000580 32 1 -0.000001492 -0.000000566 -0.000000775 33 1 -0.000001479 -0.000000540 -0.000000750 34 1 -0.000001238 0.000000403 0.000000193 35 1 -0.000000676 0.000000844 0.000000697 36 1 0.000000263 -0.000000082 -0.000000039 37 1 -0.000000019 0.000000019 0.000000011 38 1 0.000000663 0.000000039 0.000000141 39 1 0.000001418 0.000000104 0.000000332 40 1 0.000002102 0.000000165 0.000000490 41 1 0.000001337 0.000000093 0.000000302 42 1 -0.000000216 -0.000000556 -0.000000569 43 1 -0.000000504 -0.000000664 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000009 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 23 24 46 DE= -1.59D-11 DEPred=-1.04D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00321 0.00513 0.00624 0.00909 Eigenvalues --- 0.01150 0.01486 0.01526 0.01697 0.01779 Eigenvalues --- 0.01796 0.01839 0.01889 0.02033 0.02064 Eigenvalues --- 0.02075 0.02110 0.02128 0.02132 0.02171 Eigenvalues --- 0.02175 0.02179 0.02200 0.02206 0.02229 Eigenvalues --- 0.02313 0.02370 0.02413 0.02470 0.02510 Eigenvalues --- 0.02517 0.03877 0.04679 0.04947 0.05431 Eigenvalues --- 0.05571 0.06239 0.06648 0.07181 0.07320 Eigenvalues --- 0.07555 0.08458 0.09380 0.11465 0.12734 Eigenvalues --- 0.14876 0.15681 0.15833 0.15904 0.15951 Eigenvalues --- 0.16000 0.16006 0.16017 0.16030 0.16088 Eigenvalues --- 0.16191 0.16320 0.18696 0.20930 0.22022 Eigenvalues --- 0.22584 0.22928 0.23073 0.23586 0.23746 Eigenvalues --- 0.23924 0.24125 0.24238 0.24750 0.25018 Eigenvalues --- 0.25123 0.25330 0.25397 0.25815 0.26242 Eigenvalues --- 0.27466 0.28386 0.31693 0.33272 0.34284 Eigenvalues --- 0.34386 0.34719 0.34980 0.35233 0.35323 Eigenvalues --- 0.35355 0.35383 0.35445 0.35557 0.35812 Eigenvalues --- 0.35859 0.35994 0.36419 0.36663 0.39800 Eigenvalues --- 0.40258 0.40629 0.41268 0.41731 0.42392 Eigenvalues --- 0.42943 0.43762 0.44751 0.45563 0.45739 Eigenvalues --- 0.46552 0.46573 0.46721 0.47282 0.48596 Eigenvalues --- 0.49146 0.50362 0.51433 0.51691 0.52185 Eigenvalues --- 0.53525 0.54047 0.54240 0.56043 0.57646 Eigenvalues --- 0.59764 0.65955 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.94707583D-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: 0.54777 0.45223 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 0.00000 -0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 0.00000 2.72475 R13 2.53747 0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 -0.00000 0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 0.00000 -0.00000 0.00000 2.95545 R22 2.79492 0.00000 -0.00000 0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 -0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 0.00000 2.04421 R35 2.78027 -0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 -0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 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0.00000 2.10957 A60 2.06868 -0.00000 -0.00000 0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 -0.00000 -0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A66 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A67 2.08838 -0.00000 -0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 0.00000 0.00000 -0.00000 0.00000 2.10610 A71 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A72 2.09747 -0.00000 -0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 -0.00000 0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00000 0.00000 3.14132 D1 -0.00677 0.00000 0.00000 -0.00000 0.00000 -0.00677 D2 3.08066 0.00000 0.00000 0.00000 0.00000 3.08066 D3 0.00177 -0.00000 0.00000 -0.00000 0.00000 0.00177 D4 3.13667 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.106964D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190544 5.354168 7.722179 2 9 0 -0.344516 7.429249 1.436053 3 9 0 2.935144 10.161297 4.811869 4 8 0 2.705743 5.928619 5.037233 5 1 0 1.759407 5.737550 4.980956 6 7 0 5.192624 6.072512 1.650580 7 7 0 4.919240 8.139505 2.530351 8 7 0 4.746429 7.191422 3.479232 9 7 0 1.871132 7.726694 8.747188 10 7 0 -0.084923 9.145666 15.957166 11 6 0 5.184574 7.417906 1.456268 12 6 0 4.908871 5.969380 2.936619 13 6 0 4.399107 7.547550 4.832579 14 6 0 2.894330 7.321018 5.129447 15 6 0 2.003147 8.103153 4.109637 16 6 0 1.188487 7.401975 3.214662 17 6 0 0.434639 8.117175 2.295474 18 6 0 0.418955 9.513315 2.278923 19 6 0 1.253198 10.205708 3.141513 20 6 0 2.035451 9.495673 4.013354 21 6 0 2.541204 7.843407 6.467309 22 6 0 2.191471 7.121872 7.591934 23 6 0 1.765982 5.502243 9.344299 24 6 0 1.638462 6.848958 9.729027 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087587 6.426580 12.139306 27 6 0 0.738714 6.892000 13.397559 28 6 0 0.569125 8.267475 13.607054 29 6 0 0.752760 9.169269 12.548741 30 6 0 1.101030 8.693367 11.295457 31 6 0 0.208546 8.751643 14.903266 32 1 0 5.386042 7.880491 0.499308 33 1 0 4.813220 5.058801 3.509900 34 1 0 1.163151 6.319381 3.177379 35 1 0 -0.289587 10.011628 1.616948 36 1 0 2.550895 8.921258 6.593029 37 1 0 1.619730 4.619170 9.951728 38 1 0 1.218969 5.359194 12.000008 39 1 0 0.598545 6.196758 14.217792 40 1 0 0.621414 10.233079 12.713778 41 1 0 1.244254 9.382826 10.471206 42 1 0 4.654201 8.595572 4.973490 43 1 0 4.976266 6.932559 5.527171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088572 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455858 4.580446 0.967070 0.000000 6 N 6.811227 5.704970 5.639870 4.204129 4.794849 7 N 6.492993 5.423014 3.637253 4.008995 4.664696 8 N 5.283053 5.490798 3.725162 2.861195 3.645712 9 N 2.604140 7.645277 4.748278 4.206354 4.260713 10 N 9.347097 14.624507 11.591806 11.721013 11.640189 11 C 7.244644 5.529139 4.883257 4.602813 5.194111 12 C 5.537993 5.655174 4.998433 3.044341 3.761938 13 C 4.247171 5.835439 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051270 2.348253 3.635346 2.791882 2.493201 17 C 6.337707 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629051 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814847 2.875463 2.395538 2.693526 22 C 1.772496 6.664876 4.185680 2.866151 2.986675 23 C 1.683287 8.408799 6.604291 4.428969 4.369688 24 C 2.562544 8.546482 6.068889 4.898881 4.877912 25 C 3.992483 9.773124 7.075419 6.358698 6.313823 26 C 4.677349 10.845086 8.429289 7.301085 7.222748 27 C 6.056622 12.022464 9.445987 8.642473 8.556504 28 C 6.763735 12.233994 9.302681 9.136586 9.067902 29 C 6.318063 11.301483 8.099760 8.410631 8.370269 30 C 5.010550 10.044673 6.896065 7.027397 7.003088 31 C 8.187745 13.543280 10.547879 10.561442 10.485331 32 H 8.292369 5.824124 5.459594 5.620194 6.150598 33 H 4.970811 6.043352 5.590864 2.744228 3.456946 34 H 4.758400 2.556772 4.535619 2.447722 1.986690 35 H 8.069500 2.589290 4.541896 6.110754 5.812286 36 H 3.758852 6.099500 2.204059 3.376443 3.655301 37 H 2.415976 9.179953 7.672264 5.200610 5.096946 38 H 4.386777 10.877810 8.813331 7.142477 7.049987 39 H 6.740727 12.875606 10.471325 9.423101 9.320816 40 H 7.154160 11.661114 8.233995 9.044454 9.016726 41 H 4.968169 9.379480 5.957619 6.602693 6.610315 42 H 4.912392 6.233855 2.330831 3.303512 4.067945 43 H 3.881962 6.730132 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555551 14.364309 13.522569 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525103 12 C 1.321002 2.207850 1.346924 6.788131 14.302497 13 C 3.595904 2.433352 1.441876 4.663359 12.100287 14 C 4.352406 3.394920 2.484004 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654678 12.075215 16 C 4.499659 3.864033 3.573973 5.583931 12.924142 17 C 5.218712 4.490803 4.566162 6.621223 13.710200 18 C 5.917926 4.712020 5.055587 6.865805 13.692458 19 C 5.901294 4.252362 4.626299 6.160433 12.928852 20 C 5.221923 3.514930 3.597814 5.056231 12.135615 21 C 5.776415 4.608944 3.770504 2.379173 9.932261 22 C 6.738528 5.839171 4.842206 1.342773 8.902518 23 C 8.441587 7.957894 6.792305 2.305598 7.773699 24 C 8.859810 8.015606 6.988324 1.337372 6.858181 25 C 10.282536 9.325994 8.353005 2.437226 5.387184 26 C 11.268987 10.485595 9.432338 3.716276 4.831590 27 C 12.589693 11.710221 10.701618 4.858501 3.508416 28 C 13.005840 11.900976 11.008203 5.060234 2.592687 29 C 12.168492 10.898996 10.105308 4.217059 3.509934 30 C 10.799707 9.576669 8.754322 2.832171 4.831417 31 C 14.410151 13.253467 12.390933 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572877 13.986733 34 H 4.316099 4.223707 3.700196 5.788310 13.147948 35 H 6.750734 5.609905 6.064909 7.792943 14.367799 36 H 6.286643 4.767132 4.184308 2.555281 9.730620 37 H 9.153514 8.851913 7.634522 3.342279 7.711050 38 H 11.108979 10.540235 9.402322 4.075686 5.629974 39 H 13.381173 12.611064 11.554694 5.821313 3.491219 40 H 12.672830 11.249736 10.561452 4.855678 3.492985 41 H 10.215246 8.837904 8.121279 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975101 43 H 3.976739 3.231238 2.076990 4.543238 11.802469 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365881 3.996360 3.598184 2.565707 1.398679 17 C 4.873923 5.004282 4.741137 3.836059 2.398250 18 C 5.270543 5.757724 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452218 3.868673 2.433192 20 C 4.557717 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512210 3.559340 2.568562 3.622813 23 C 8.807813 7.152226 5.610014 4.727165 5.850015 24 C 9.018711 7.589864 5.664309 4.791260 5.769189 25 C 10.383818 9.014964 6.985000 6.162124 7.046495 26 C 11.484570 9.975004 8.100062 7.294002 8.253771 27 C 12.752908 11.299234 9.337403 8.555256 9.451517 28 C 13.025580 11.746183 9.600962 8.841503 9.606474 29 C 12.072747 10.950134 8.687058 7.940294 8.597590 30 C 10.729016 9.580707 7.345680 6.566502 7.266236 31 C 14.400051 13.154265 10.974032 10.236584 10.961002 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186200 34 H 4.510080 3.769732 3.836600 2.794785 2.180949 35 H 6.059675 6.716045 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628805 7.864685 6.519666 5.672652 6.812869 38 H 11.451410 9.804730 8.140899 7.338951 8.390603 39 H 13.615409 12.078720 10.215240 9.441006 10.381813 40 H 12.469129 11.495837 9.143103 8.436132 8.970899 41 H 10.032754 9.047156 6.716804 5.958875 6.533226 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681536 4.983484 4.277890 3.001277 22 C 4.499437 5.668295 6.090065 5.495147 4.297151 23 C 6.443208 7.635200 8.235455 7.801288 6.666264 24 C 6.553262 7.636443 8.005625 7.403481 6.311229 25 C 7.860238 8.854398 9.104716 8.441477 7.427986 26 C 8.978354 10.009270 10.353847 9.760610 8.737784 27 C 10.205574 11.173621 11.427931 10.790358 9.824659 28 C 10.446746 11.313378 11.397421 10.665469 9.782518 29 C 9.509901 10.312012 10.281000 9.477372 8.637399 30 C 8.183800 9.042996 9.079396 8.294404 7.385517 31 C 11.807004 12.625771 12.649050 11.897245 11.067129 32 H 5.022111 5.272440 5.523142 5.428470 5.117011 33 H 4.326236 5.477267 6.377112 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904714 2.692649 37 H 7.301919 8.500513 9.179676 8.816053 7.695284 38 H 9.019766 10.119270 10.601709 10.097663 9.031265 39 H 11.084648 12.077107 12.392271 11.797635 10.820262 40 H 9.928239 10.632639 10.461609 9.593131 8.845375 41 H 7.522254 8.312638 8.234783 7.375745 6.507118 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848593 10.014796 11.360896 33 H 4.654284 5.271891 6.597159 7.208418 8.652652 34 H 3.878830 4.603230 6.249962 6.590179 7.960391 35 H 6.020014 7.085676 9.179972 8.917717 9.956089 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486981 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715231 2.748223 2.168126 39 H 8.158146 6.877153 5.059268 4.653580 3.405192 40 H 6.958053 6.194997 5.919818 4.625517 3.406404 41 H 4.481415 3.781447 4.074439 2.669592 2.150301 42 H 2.694810 3.884981 6.083952 5.895801 7.091503 43 H 2.764603 3.471912 5.188660 5.366891 6.681513 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493204 13.745532 13.970163 12.973708 11.643837 33 H 9.498306 10.850254 11.413170 10.727718 9.359772 34 H 8.962887 10.245004 10.626667 9.803709 8.458301 35 H 11.201304 12.229974 12.146691 11.013635 9.866366 36 H 6.255069 7.328268 7.317882 6.226179 4.926142 37 H 2.887110 4.220864 5.270228 5.310322 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293020 9.444476 9.556878 8.540187 7.252714 43 H 7.687534 8.938763 9.299968 8.493722 7.168754 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831559 4.165781 0.000000 34 H 12.013476 5.238506 3.875904 0.000000 35 H 13.355222 6.164708 7.358832 4.263576 0.000000 36 H 8.635706 6.801080 5.435290 4.512456 5.832549 37 H 6.602007 10.685017 7.203388 6.999356 10.109039 38 H 4.578053 12.489498 9.224468 8.874901 11.477318 39 H 2.673838 14.627094 11.563623 11.055520 13.195578 40 H 2.675626 13.320272 11.360272 10.322472 11.136365 41 H 4.595024 10.901843 8.938372 7.911459 9.008105 42 H 10.880655 4.589689 3.830945 4.538115 6.141061 43 H 10.674801 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550370 6.335735 4.961985 4.307489 0.000000 41 H 4.118327 4.806585 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464450 10.375922 8.880138 43 H 3.312613 6.016212 7.647900 9.758726 9.028039 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661472 1.782106 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): 0.3149045 0.0583592 0.0551951 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 2801.5999214734 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2266 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2591 1220. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 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 -0.000000394 -0.000000030 -0.000000060 2 9 -0.000001372 0.000000854 0.000000578 3 9 0.000000103 -0.000000131 -0.000000091 4 8 -0.000000906 -0.000000079 -0.000000201 5 1 -0.000000922 0.000000190 0.000000020 6 7 -0.000001657 -0.000000582 -0.000000771 7 7 -0.000000929 -0.000000507 -0.000000671 8 7 -0.000000950 -0.000000547 -0.000000656 9 7 0.000000493 -0.000000068 0.000000086 10 7 0.000002625 0.000000211 0.000000637 11 6 -0.000001360 -0.000000545 -0.000000737 12 6 -0.000001399 -0.000000557 -0.000000745 13 6 -0.000000518 -0.000000477 -0.000000523 14 6 -0.000000542 -0.000000123 -0.000000123 15 6 -0.000000529 0.000000150 0.000000089 16 6 -0.000000948 0.000000404 0.000000224 17 6 -0.000001021 0.000000553 0.000000441 18 6 -0.000000701 0.000000508 0.000000414 19 6 -0.000000192 0.000000707 0.000000385 20 6 -0.000000141 0.000000044 0.000000173 21 6 -0.000000069 -0.000000093 -0.000000021 22 6 0.000000056 0.000000015 -0.000000083 23 6 0.000000071 0.000000015 -0.000000024 24 6 0.000000506 0.000000071 0.000000071 25 6 0.000000949 0.000000046 0.000000197 26 6 0.000001035 0.000000076 0.000000216 27 6 0.000001466 0.000000134 0.000000337 28 6 0.000001808 0.000000158 0.000000423 29 6 0.000001724 0.000000109 0.000000419 30 6 0.000001286 0.000000091 0.000000307 31 6 0.000002255 0.000000160 0.000000459 32 1 -0.000001485 -0.000000567 -0.000000777 33 1 -0.000001481 -0.000000531 -0.000000755 34 1 -0.000001238 0.000000406 0.000000190 35 1 -0.000000678 0.000000866 0.000000671 36 1 0.000000265 -0.000000122 -0.000000049 37 1 -0.000000015 0.000000030 0.000000005 38 1 0.000000703 0.000000043 0.000000150 39 1 0.000001464 0.000000107 0.000000332 40 1 0.000002067 0.000000148 0.000000472 41 1 0.000001295 0.000000089 0.000000289 42 1 -0.000000215 -0.000000565 -0.000000575 43 1 -0.000000510 -0.000000659 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002625 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000069 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 Trust test= 0.00D+00 RLast= 5.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00223 0.00511 0.00566 0.00918 Eigenvalues --- 0.01151 0.01450 0.01518 0.01689 0.01746 Eigenvalues --- 0.01795 0.01825 0.01991 0.02015 0.02064 Eigenvalues --- 0.02069 0.02124 0.02130 0.02147 0.02166 Eigenvalues --- 0.02176 0.02185 0.02202 0.02221 0.02228 Eigenvalues --- 0.02343 0.02369 0.02414 0.02480 0.02518 Eigenvalues --- 0.02545 0.03878 0.04726 0.04906 0.05474 Eigenvalues --- 0.05717 0.06233 0.06638 0.06993 0.07318 Eigenvalues --- 0.07572 0.08458 0.09405 0.11497 0.12695 Eigenvalues --- 0.14580 0.15716 0.15856 0.15925 0.15948 Eigenvalues --- 0.15999 0.16006 0.16017 0.16039 0.16082 Eigenvalues --- 0.16214 0.16422 0.18644 0.21205 0.22017 Eigenvalues --- 0.22567 0.22913 0.23069 0.23647 0.23765 Eigenvalues --- 0.23919 0.24129 0.24274 0.24793 0.25050 Eigenvalues --- 0.25187 0.25337 0.25413 0.25810 0.26225 Eigenvalues --- 0.27491 0.28394 0.31642 0.33160 0.34290 Eigenvalues --- 0.34406 0.34781 0.34981 0.35241 0.35322 Eigenvalues --- 0.35355 0.35382 0.35445 0.35558 0.35811 Eigenvalues --- 0.35866 0.35981 0.36447 0.37033 0.39781 Eigenvalues --- 0.40490 0.40841 0.41284 0.41732 0.42383 Eigenvalues --- 0.42900 0.43611 0.44856 0.45568 0.45798 Eigenvalues --- 0.46544 0.46574 0.46740 0.47319 0.48653 Eigenvalues --- 0.49274 0.50206 0.51465 0.51759 0.52194 Eigenvalues --- 0.53669 0.54131 0.54251 0.56185 0.57757 Eigenvalues --- 0.59791 0.65823 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.38739568D-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: 0.10358 0.89642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 -0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 -0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 -0.00000 0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 -0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65032 -0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 -0.00000 0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92151 0.00000 -0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 -0.00000 0.00000 -0.00000 1.83581 A22 1.95573 0.00000 0.00000 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-3.03569 D58 0.06818 -0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 0.00000 0.00000 -0.05230 D61 0.05265 0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 -0.00000 -0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 -0.00000 -0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 -0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07761 0.00000 -0.00000 -0.00000 -0.00000 0.07761 D72 -3.12272 -0.00000 -0.00000 -0.00000 -0.00000 -3.12272 D73 -3.06791 0.00000 -0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13066 -0.00000 0.00000 -0.00000 0.00000 -3.13066 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08461 0.00000 0.00000 -0.00000 0.00000 -3.08461 D80 0.05729 0.00000 0.00000 -0.00000 0.00000 0.05730 D81 0.06750 0.00000 0.00000 -0.00000 0.00000 0.06750 D82 -3.07378 0.00000 0.00000 -0.00000 0.00000 -3.07378 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13431 0.00000 0.00000 -0.00000 0.00000 -3.13431 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D90 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13601 -0.00000 -0.00000 0.00000 -0.00000 3.13601 D94 -0.00406 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.694630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190541 5.354169 7.722178 2 9 0 -0.344513 7.429249 1.436048 3 9 0 2.935142 10.161298 4.811870 4 8 0 2.705740 5.928620 5.037233 5 1 0 1.759404 5.737551 4.980955 6 7 0 5.192625 6.072510 1.650583 7 7 0 4.919241 8.139504 2.530353 8 7 0 4.746428 7.191422 3.479234 9 7 0 1.871130 7.726694 8.747188 10 7 0 -0.084918 9.145665 15.957169 11 6 0 5.184576 7.417904 1.456270 12 6 0 4.908870 5.969379 2.936622 13 6 0 4.399105 7.547551 4.832580 14 6 0 2.894327 7.321019 5.129447 15 6 0 2.003146 8.103154 4.109635 16 6 0 1.188488 7.401975 3.214660 17 6 0 0.434641 8.117176 2.295470 18 6 0 0.418957 9.513315 2.278918 19 6 0 1.253199 10.205709 3.141511 20 6 0 2.035450 9.495674 4.013353 21 6 0 2.541201 7.843408 6.467309 22 6 0 2.191468 7.121872 7.591933 23 6 0 1.765981 5.502243 9.344299 24 6 0 1.638461 6.848958 9.729027 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087590 6.426580 12.139307 27 6 0 0.738718 6.891999 13.397560 28 6 0 0.569127 8.267475 13.607055 29 6 0 0.752759 9.169269 12.548742 30 6 0 1.101027 8.693367 11.295458 31 6 0 0.208550 8.751641 14.903268 32 1 0 5.386045 7.880490 0.499310 33 1 0 4.813218 5.058800 3.509903 34 1 0 1.163152 6.319382 3.177376 35 1 0 -0.289583 10.011629 1.616942 36 1 0 2.550891 8.921259 6.593028 37 1 0 1.619730 4.619170 9.951728 38 1 0 1.218974 5.359194 12.000009 39 1 0 0.598552 6.196758 14.217793 40 1 0 0.621412 10.233078 12.713779 41 1 0 1.244249 9.382826 10.471206 42 1 0 4.654199 8.595573 4.973492 43 1 0 4.976263 6.932560 5.527174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088575 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455859 4.580446 0.967070 0.000000 6 N 6.811225 5.704968 5.639871 4.204128 4.794849 7 N 6.492992 5.423013 3.637255 4.008995 4.664697 8 N 5.283051 5.490797 3.725163 2.861195 3.645712 9 N 2.604140 7.645280 4.748278 4.206354 4.260713 10 N 9.347097 14.624515 11.591806 11.721013 11.640190 11 C 7.244643 5.529138 4.883258 4.602813 5.194111 12 C 5.537991 5.655173 4.998434 3.044341 3.761938 13 C 4.247170 5.835438 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543402 3.621287 2.365947 2.466308 2.532723 16 C 5.051272 2.348253 3.635346 2.791882 2.493202 17 C 6.337709 1.348677 4.094289 4.179107 3.824846 18 C 7.075739 2.374163 3.628623 5.068305 4.832618 19 C 6.737846 3.629051 2.370866 4.898687 4.858419 20 C 5.561610 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814848 2.875463 2.395538 2.693526 22 C 1.772496 6.664879 4.185680 2.866151 2.986675 23 C 1.683287 8.408803 6.604290 4.428969 4.369689 24 C 2.562544 8.546486 6.068889 4.898881 4.877913 25 C 3.992483 9.773130 7.075419 6.358698 6.313823 26 C 4.677349 10.845092 8.429289 7.301084 7.222749 27 C 6.056622 12.022471 9.445987 8.642473 8.556505 28 C 6.763735 12.234001 9.302681 9.136586 9.067903 29 C 6.318063 11.301489 8.099760 8.410631 8.370270 30 C 5.010550 10.044678 6.896065 7.027397 7.003089 31 C 8.187745 13.543287 10.547880 10.561442 10.485332 32 H 8.292368 5.824122 5.459596 5.620194 6.150598 33 H 4.970809 6.043351 5.590865 2.744228 3.456946 34 H 4.758402 2.556772 4.535619 2.447721 1.986691 35 H 8.069502 2.589290 4.541896 6.110754 5.812287 36 H 3.758852 6.099500 2.204058 3.376443 3.655301 37 H 2.415976 9.179957 7.672264 5.200610 5.096947 38 H 4.386777 10.877817 8.813330 7.142477 7.049989 39 H 6.740727 12.875614 10.471324 9.423101 9.320817 40 H 7.154161 11.661119 8.233995 9.044454 9.016727 41 H 4.968169 9.379484 5.957619 6.602693 6.610315 42 H 4.912391 6.233854 2.330831 3.303512 4.067945 43 H 3.881959 6.730131 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025379 0.000000 10 N 15.555550 14.364308 13.522567 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525102 12 C 1.321002 2.207850 1.346924 6.788129 14.302495 13 C 3.595904 2.433352 1.441876 4.663357 12.100285 14 C 4.352406 3.394921 2.484004 3.781475 11.377381 15 C 4.510346 3.316483 2.958759 4.654680 12.075218 16 C 4.499659 3.864032 3.573972 5.583933 12.924146 17 C 5.218711 4.490802 4.566161 6.621226 13.710206 18 C 5.917926 4.712020 5.055586 6.865808 13.692465 19 C 5.901294 4.252362 4.626299 6.160436 12.928857 20 C 5.221923 3.514931 3.597814 5.056232 12.135617 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738527 5.839171 4.842206 1.342773 8.902518 23 C 8.441585 7.957893 6.792303 2.305598 7.773699 24 C 8.859808 8.015606 6.988322 1.337372 6.858181 25 C 10.282535 9.325993 8.353003 2.437226 5.387184 26 C 11.268984 10.485593 9.432335 3.716276 4.831590 27 C 12.589690 11.710219 10.701616 4.858501 3.508416 28 C 13.005838 11.900975 11.008201 5.060234 2.592687 29 C 12.168491 10.898996 10.105307 4.217059 3.509934 30 C 10.799707 9.576669 8.754321 2.832171 4.831417 31 C 14.410149 13.253466 12.390931 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446200 33 H 2.151424 3.234423 2.133888 6.572876 13.986730 34 H 4.316097 4.223705 3.700195 5.788312 13.147952 35 H 6.750733 5.609904 6.064909 7.792946 14.367807 36 H 6.286644 4.767133 4.184308 2.555281 9.730620 37 H 9.153512 8.851911 7.634520 3.342278 7.711050 38 H 11.108976 10.540232 9.402319 4.075686 5.629974 39 H 13.381170 12.611062 11.554691 5.821313 3.491219 40 H 12.672830 11.249736 10.561451 4.855678 3.492985 41 H 10.215246 8.837905 8.121279 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768774 11.975099 43 H 3.976739 3.231238 2.076990 4.543236 11.802465 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365880 3.996359 3.598183 2.565707 1.398679 17 C 4.873922 5.004281 4.741136 3.836059 2.398250 18 C 5.270543 5.757723 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452218 3.868673 2.433192 20 C 4.557718 4.674468 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492323 1.479007 2.432200 22 C 6.833205 5.512209 3.559339 2.568562 3.622814 23 C 8.807812 7.152224 5.610012 4.727165 5.850016 24 C 9.018710 7.589862 5.664307 4.791260 5.769191 25 C 10.383817 9.014962 6.984998 6.162124 7.046497 26 C 11.484568 9.975001 8.100060 7.294001 8.253773 27 C 12.752906 11.299231 9.337401 8.555255 9.451519 28 C 13.025579 11.746181 9.600960 8.841503 9.606477 29 C 12.072746 10.950133 8.687057 7.940294 8.597592 30 C 10.729016 9.580705 7.345679 6.566502 7.266238 31 C 14.400050 13.154263 10.974030 10.236584 10.961005 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379749 4.186200 34 H 4.510079 3.769731 3.836599 2.794785 2.180949 35 H 6.059674 6.716045 6.196435 5.451088 3.887468 36 H 5.965120 5.257658 2.898646 2.195629 2.671434 37 H 9.628803 7.864682 6.519664 5.672652 6.812870 38 H 11.451407 9.804726 8.140895 7.338950 8.390604 39 H 13.615406 12.078716 10.215237 9.441005 10.381815 40 H 12.469129 11.495836 9.143102 8.436132 8.970901 41 H 10.032754 9.047156 6.716803 5.958875 6.533228 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550271 4.681537 4.983485 4.277891 3.001278 22 C 4.499439 5.668297 6.090067 5.495149 4.297152 23 C 6.443210 7.635204 8.235459 7.801290 6.666265 24 C 6.553265 7.636447 8.005629 7.403484 6.311231 25 C 7.860241 8.854403 9.104720 8.441481 7.427988 26 C 8.978358 10.009275 10.353853 9.760614 8.737786 27 C 10.205578 11.173626 11.427937 10.790362 9.824662 28 C 10.446750 11.313383 11.397427 10.665474 9.782520 29 C 9.509904 10.312017 10.281005 9.477376 8.637401 30 C 8.183804 9.043000 9.079400 8.294407 7.385519 31 C 11.807009 12.625777 12.649056 11.897250 11.067132 32 H 5.022110 5.272439 5.523141 5.428470 5.117012 33 H 4.326235 5.477267 6.377112 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946865 4.857373 4.848424 3.904714 2.692649 37 H 7.301922 8.500516 9.179680 8.816055 7.695285 38 H 9.019770 10.119275 10.601715 10.097667 9.031267 39 H 11.084653 12.077114 12.392278 11.797639 10.820265 40 H 9.928242 10.632643 10.461614 9.593135 8.845377 41 H 7.522257 8.312641 8.234787 7.375748 6.507119 42 H 4.065626 5.020491 5.102964 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848592 10.014795 11.360895 33 H 4.654283 5.271889 6.597157 7.208415 8.652649 34 H 3.878831 4.603231 6.249964 6.590182 7.960394 35 H 6.020015 7.085678 9.179976 8.917722 9.956095 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715230 2.748223 2.168125 39 H 8.158146 6.877153 5.059268 4.653579 3.405192 40 H 6.958054 6.194997 5.919818 4.625517 3.406404 41 H 4.481416 3.781448 4.074438 2.669592 2.150301 42 H 2.694810 3.884981 6.083950 5.895799 7.091501 43 H 2.764602 3.471910 5.188657 5.366888 6.681510 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493202 13.745531 13.970162 12.973708 11.643837 33 H 9.498302 10.850250 11.413167 10.727716 9.359770 34 H 8.962891 10.245008 10.626671 9.803712 8.458304 35 H 11.201310 12.229982 12.146698 11.013642 9.866371 36 H 6.255068 7.328268 7.317882 6.226179 4.926143 37 H 2.887110 4.220864 5.270228 5.310321 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293017 9.444473 9.556876 8.540186 7.252713 43 H 7.687529 8.938759 9.299964 8.493720 7.168751 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831556 4.165781 0.000000 34 H 12.013480 5.238504 3.875903 0.000000 35 H 13.355230 6.164707 7.358831 4.263576 0.000000 36 H 8.635706 6.801081 5.435290 4.512456 5.832550 37 H 6.602007 10.685015 7.203385 6.999359 10.109043 38 H 4.578053 12.489496 9.224464 8.874905 11.477325 39 H 2.673838 14.627092 11.563619 11.055524 13.195586 40 H 2.675626 13.320273 11.360270 10.322475 11.136371 41 H 4.595024 10.901844 8.938371 7.911461 9.008109 42 H 10.880653 4.589689 3.830945 4.538114 6.141060 43 H 10.674797 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550370 6.335735 4.961985 4.307489 0.000000 41 H 4.118327 4.806585 4.304357 4.960330 2.477900 42 H 2.674486 7.057097 8.464447 10.375919 8.880138 43 H 3.312612 6.016209 7.647895 9.758721 9.028037 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661470 1.782106 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): 0.3149046 0.0583592 0.0551951 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 2801.5998760274 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2993 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2524 1381. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000374 -0.000000046 -0.000000099 2 9 -0.000001376 0.000000869 0.000000611 3 9 0.000000136 -0.000000126 -0.000000099 4 8 -0.000000887 -0.000000069 -0.000000201 5 1 -0.000000943 0.000000185 0.000000025 6 7 -0.000001677 -0.000000574 -0.000000795 7 7 -0.000000923 -0.000000524 -0.000000658 8 7 -0.000000942 -0.000000538 -0.000000645 9 7 0.000000488 -0.000000006 0.000000070 10 7 0.000002606 0.000000214 0.000000614 11 6 -0.000001380 -0.000000544 -0.000000744 12 6 -0.000001381 -0.000000544 -0.000000743 13 6 -0.000000525 -0.000000488 -0.000000537 14 6 -0.000000488 -0.000000124 -0.000000186 15 6 -0.000000548 0.000000165 0.000000071 16 6 -0.000000958 0.000000401 0.000000221 17 6 -0.000000996 0.000000609 0.000000435 18 6 -0.000000639 0.000000634 0.000000507 19 6 -0.000000236 0.000000395 0.000000341 20 6 -0.000000207 0.000000165 0.000000110 21 6 -0.000000047 -0.000000075 -0.000000084 22 6 0.000000046 -0.000000022 -0.000000020 23 6 0.000000061 0.000000013 0.000000014 24 6 0.000000494 0.000000018 0.000000107 25 6 0.000000949 0.000000059 0.000000203 26 6 0.000000976 0.000000068 0.000000208 27 6 0.000001400 0.000000105 0.000000321 28 6 0.000001811 0.000000142 0.000000408 29 6 0.000001787 0.000000134 0.000000413 30 6 0.000001361 0.000000090 0.000000311 31 6 0.000002253 0.000000174 0.000000520 32 1 -0.000001491 -0.000000568 -0.000000778 33 1 -0.000001481 -0.000000538 -0.000000750 34 1 -0.000001238 0.000000405 0.000000194 35 1 -0.000000678 0.000000845 0.000000695 36 1 0.000000265 -0.000000089 -0.000000043 37 1 -0.000000021 0.000000015 0.000000011 38 1 0.000000668 0.000000037 0.000000142 39 1 0.000001424 0.000000107 0.000000327 40 1 0.000002097 0.000000158 0.000000484 41 1 0.000001331 0.000000094 0.000000296 42 1 -0.000000214 -0.000000560 -0.000000569 43 1 -0.000000504 -0.000000665 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000735 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 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= -1.68D-11 DEPred=-3.69D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 5.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00272 0.00511 0.00720 0.00901 Eigenvalues --- 0.01098 0.01483 0.01525 0.01652 0.01706 Eigenvalues --- 0.01792 0.01832 0.01897 0.02022 0.02062 Eigenvalues --- 0.02070 0.02077 0.02128 0.02132 0.02171 Eigenvalues --- 0.02174 0.02177 0.02200 0.02205 0.02228 Eigenvalues --- 0.02320 0.02370 0.02403 0.02464 0.02501 Eigenvalues --- 0.02514 0.03889 0.04639 0.04940 0.05370 Eigenvalues --- 0.05523 0.06193 0.06646 0.06936 0.07318 Eigenvalues --- 0.07550 0.08458 0.09360 0.11558 0.12476 Eigenvalues --- 0.14311 0.15664 0.15834 0.15928 0.15946 Eigenvalues --- 0.16001 0.16006 0.16018 0.16030 0.16088 Eigenvalues --- 0.16185 0.16313 0.18744 0.20345 0.22007 Eigenvalues --- 0.22584 0.22812 0.23072 0.23541 0.23745 Eigenvalues --- 0.23933 0.24134 0.24260 0.24752 0.24996 Eigenvalues --- 0.25122 0.25337 0.25394 0.25804 0.26162 Eigenvalues --- 0.27454 0.28410 0.31666 0.33343 0.34089 Eigenvalues --- 0.34380 0.34718 0.34979 0.35234 0.35311 Eigenvalues --- 0.35333 0.35366 0.35445 0.35558 0.35812 Eigenvalues --- 0.35860 0.36002 0.36360 0.36613 0.39369 Eigenvalues --- 0.39818 0.40360 0.41245 0.41751 0.42387 Eigenvalues --- 0.42844 0.43726 0.44782 0.45562 0.45745 Eigenvalues --- 0.46369 0.46548 0.46716 0.47299 0.48570 Eigenvalues --- 0.49226 0.50586 0.51008 0.51621 0.52195 Eigenvalues --- 0.53519 0.53964 0.54183 0.56071 0.57529 Eigenvalues --- 0.59740 0.65869 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.33116250D-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: 0.93320 0.06680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 -0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 -0.00000 -0.00000 0.00000 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0.00000 0.06818 D59 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 -0.00000 0.00000 0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 -0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 -0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07761 D72 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 -0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 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D95 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.319619D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190543 5.354168 7.722178 2 9 0 -0.344517 7.429249 1.436055 3 9 0 2.935146 10.161297 4.811869 4 8 0 2.705743 5.928619 5.037233 5 1 0 1.759408 5.737551 4.980956 6 7 0 5.192623 6.072511 1.650580 7 7 0 4.919241 8.139504 2.530351 8 7 0 4.746429 7.191422 3.479232 9 7 0 1.871132 7.726694 8.747188 10 7 0 -0.084923 9.145666 15.957166 11 6 0 5.184574 7.417905 1.456268 12 6 0 4.908871 5.969379 2.936619 13 6 0 4.399107 7.547550 4.832579 14 6 0 2.894330 7.321018 5.129447 15 6 0 2.003148 8.103153 4.109637 16 6 0 1.188487 7.401975 3.214663 17 6 0 0.434639 8.117176 2.295475 18 6 0 0.418955 9.513315 2.278924 19 6 0 1.253199 10.205709 3.141514 20 6 0 2.035452 9.495673 4.013354 21 6 0 2.541205 7.843407 6.467309 22 6 0 2.191471 7.121872 7.591934 23 6 0 1.765981 5.502243 9.344299 24 6 0 1.638462 6.848958 9.729026 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087588 6.426580 12.139306 27 6 0 0.738715 6.892000 13.397559 28 6 0 0.569124 8.267475 13.607054 29 6 0 0.752758 9.169269 12.548741 30 6 0 1.101028 8.693367 11.295457 31 6 0 0.208546 8.751642 14.903266 32 1 0 5.386042 7.880490 0.499307 33 1 0 4.813219 5.058800 3.509900 34 1 0 1.163151 6.319382 3.177380 35 1 0 -0.289587 10.011629 1.616949 36 1 0 2.550896 8.921258 6.593029 37 1 0 1.619729 4.619170 9.951728 38 1 0 1.218972 5.359194 12.000009 39 1 0 0.598548 6.196758 14.217792 40 1 0 0.621411 10.233079 12.713778 41 1 0 1.244251 9.382826 10.471205 42 1 0 4.654202 8.595572 4.973490 43 1 0 4.976267 6.932559 5.527171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088571 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793627 4.952219 4.244877 0.000000 5 H 2.801279 4.455858 4.580446 0.967070 0.000000 6 N 6.811226 5.704971 5.639869 4.204129 4.794848 7 N 6.492993 5.423015 3.637253 4.008995 4.664696 8 N 5.283053 5.490799 3.725162 2.861195 3.645712 9 N 2.604140 7.645276 4.748279 4.206354 4.260713 10 N 9.347097 14.624506 11.591807 11.721013 11.640189 11 C 7.244644 5.529140 4.883256 4.602813 5.194110 12 C 5.537993 5.655174 4.998433 3.044341 3.761938 13 C 4.247172 5.835439 2.995878 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051269 2.348253 3.635346 2.791882 2.493200 17 C 6.337706 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832617 19 C 6.737844 3.629052 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814847 2.875463 2.395538 2.693527 22 C 1.772496 6.664875 4.185680 2.866151 2.986675 23 C 1.683287 8.408798 6.604291 4.428969 4.369688 24 C 2.562544 8.546480 6.068889 4.898881 4.877913 25 C 3.992483 9.773123 7.075419 6.358698 6.313823 26 C 4.677349 10.845085 8.429289 7.301084 7.222748 27 C 6.056622 12.022463 9.445988 8.642473 8.556505 28 C 6.763735 12.233993 9.302682 9.136586 9.067903 29 C 6.318063 11.301481 8.099760 8.410630 8.370269 30 C 5.010550 10.044671 6.896066 7.027397 7.003088 31 C 8.187745 13.543279 10.547880 10.561442 10.485331 32 H 8.292369 5.824124 5.459594 5.620194 6.150597 33 H 4.970811 6.043353 5.590864 2.744228 3.456946 34 H 4.758399 2.556772 4.535619 2.447722 1.986690 35 H 8.069499 2.589290 4.541896 6.110754 5.812286 36 H 3.758852 6.099499 2.204059 3.376443 3.655302 37 H 2.415976 9.179951 7.672265 5.200610 5.096946 38 H 4.386777 10.877810 8.813331 7.142477 7.049988 39 H 6.740727 12.875606 10.471325 9.423101 9.320816 40 H 7.154160 11.661112 8.233996 9.044454 9.016726 41 H 4.968169 9.379478 5.957620 6.602693 6.610315 42 H 4.912392 6.233855 2.330830 3.303512 4.067945 43 H 3.881962 6.730132 3.886204 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555552 14.364310 13.522569 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525103 12 C 1.321002 2.207850 1.346924 6.788131 14.302497 13 C 3.595904 2.433352 1.441876 4.663359 12.100287 14 C 4.352406 3.394920 2.484004 3.781475 11.377381 15 C 4.510346 3.316484 2.958759 4.654678 12.075215 16 C 4.499660 3.864034 3.573973 5.583930 12.924141 17 C 5.218713 4.490804 4.566162 6.621222 13.710199 18 C 5.917927 4.712021 5.055587 6.865804 13.692457 19 C 5.901295 4.252362 4.626299 6.160433 12.928852 20 C 5.221923 3.514930 3.597814 5.056231 12.135615 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738528 5.839172 4.842206 1.342773 8.902518 23 C 8.441587 7.957894 6.792305 2.305598 7.773699 24 C 8.859810 8.015607 6.988324 1.337372 6.858181 25 C 10.282536 9.325994 8.353005 2.437226 5.387184 26 C 11.268986 10.485595 9.432337 3.716276 4.831590 27 C 12.589693 11.710221 10.701618 4.858501 3.508416 28 C 13.005840 11.900976 11.008203 5.060234 2.592687 29 C 12.168493 10.898997 10.105309 4.217059 3.509934 30 C 10.799708 9.576670 8.754322 2.832171 4.831417 31 C 14.410151 13.253467 12.390933 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133887 6.572877 13.986733 34 H 4.316099 4.223707 3.700197 5.788309 13.147947 35 H 6.750734 5.609906 6.064910 7.792942 14.367798 36 H 6.286643 4.767132 4.184308 2.555281 9.730621 37 H 9.153514 8.851913 7.634522 3.342278 7.711050 38 H 11.108978 10.540234 9.402321 4.075686 5.629974 39 H 13.381172 12.611064 11.554693 5.821313 3.491219 40 H 12.672831 11.249737 10.561453 4.855678 3.492985 41 H 10.215247 8.837906 8.121281 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975101 43 H 3.976739 3.231238 2.076990 4.543239 11.802469 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365882 3.996360 3.598184 2.565707 1.398679 17 C 4.873924 5.004283 4.741137 3.836059 2.398250 18 C 5.270544 5.757724 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452219 3.868673 2.433193 20 C 4.557717 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512210 3.559340 2.568562 3.622812 23 C 8.807813 7.152226 5.610014 4.727165 5.850014 24 C 9.018711 7.589864 5.664309 4.791260 5.769189 25 C 10.383818 9.014964 6.985000 6.162124 7.046495 26 C 11.484569 9.975003 8.100062 7.294002 8.253771 27 C 12.752908 11.299234 9.337403 8.555255 9.451517 28 C 13.025580 11.746183 9.600962 8.841503 9.606474 29 C 12.072747 10.950135 8.687059 7.940294 8.597590 30 C 10.729017 9.580707 7.345680 6.566502 7.266236 31 C 14.400052 13.154265 10.974033 10.236584 10.961002 32 H 1.081826 3.133772 4.456695 5.287706 4.952579 33 H 3.149712 1.080257 2.848657 3.379748 4.186200 34 H 4.510081 3.769733 3.836600 2.794786 2.180949 35 H 6.059676 6.716046 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628805 7.864685 6.519666 5.672652 6.812868 38 H 11.451409 9.804729 8.140898 7.338950 8.390602 39 H 13.615408 12.078719 10.215240 9.441005 10.381813 40 H 12.469130 11.495838 9.143104 8.436132 8.970898 41 H 10.032755 9.047157 6.716805 5.958875 6.533226 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681535 4.983484 4.277890 3.001277 22 C 4.499437 5.668295 6.090065 5.495147 4.297151 23 C 6.443207 7.635199 8.235454 7.801287 6.666264 24 C 6.553261 7.636443 8.005625 7.403481 6.311229 25 C 7.860237 8.854397 9.104715 8.441477 7.427986 26 C 8.978353 10.009269 10.353847 9.760610 8.737784 27 C 10.205574 11.173620 11.427930 10.790358 9.824660 28 C 10.446745 11.313377 11.397421 10.665469 9.782518 29 C 9.509900 10.312010 10.280998 9.477371 8.637399 30 C 8.183799 9.042994 9.079395 8.294403 7.385517 31 C 11.807004 12.625770 12.649049 11.897245 11.067129 32 H 5.022112 5.272441 5.523143 5.428471 5.117011 33 H 4.326236 5.477267 6.377113 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904713 2.692649 37 H 7.301918 8.500511 9.179675 8.816052 7.695284 38 H 9.019766 10.119270 10.601709 10.097663 9.031265 39 H 11.084648 12.077107 12.392271 11.797635 10.820263 40 H 9.928238 10.632637 10.461607 9.593130 8.845375 41 H 7.522253 8.312636 8.234781 7.375744 6.507117 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799521 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848593 10.014796 11.360896 33 H 4.654283 5.271890 6.597159 7.208418 8.652652 34 H 3.878830 4.603229 6.249961 6.590178 7.960390 35 H 6.020014 7.085675 9.179971 8.917716 9.956088 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715231 2.748223 2.168126 39 H 8.158146 6.877153 5.059268 4.653579 3.405192 40 H 6.958054 6.194997 5.919818 4.625517 3.406404 41 H 4.481416 3.781448 4.074438 2.669592 2.150301 42 H 2.694810 3.884982 6.083952 5.895801 7.091503 43 H 2.764603 3.471912 5.188661 5.366891 6.681513 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493204 13.745532 13.970164 12.973709 11.643838 33 H 9.498305 10.850253 11.413170 10.727718 9.359772 34 H 8.962886 10.245003 10.626666 9.803708 8.458300 35 H 11.201303 12.229974 12.146690 11.013634 9.866364 36 H 6.255069 7.328268 7.317882 6.226180 4.926143 37 H 2.887110 4.220864 5.270228 5.310321 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293020 9.444476 9.556878 8.540188 7.252715 43 H 7.687533 8.938763 9.299968 8.493723 7.168755 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831559 4.165781 0.000000 34 H 12.013475 5.238506 3.875905 0.000000 35 H 13.355221 6.164709 7.358832 4.263576 0.000000 36 H 8.635706 6.801080 5.435290 4.512456 5.832549 37 H 6.602007 10.685016 7.203388 6.999355 10.109038 38 H 4.578053 12.489497 9.224467 8.874900 11.477318 39 H 2.673838 14.627094 11.563622 11.055520 13.195578 40 H 2.675626 13.320273 11.360272 10.322470 11.136363 41 H 4.595024 10.901844 8.938373 7.911458 9.008103 42 H 10.880656 4.589689 3.830945 4.538115 6.141061 43 H 10.674801 5.132826 2.758068 4.520770 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550371 6.335735 4.961985 4.307489 0.000000 41 H 4.118327 4.806585 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464450 10.375922 8.880140 43 H 3.312612 6.016213 7.647899 9.758725 9.028041 41 42 43 41 H 0.000000 42 H 6.517086 0.000000 43 H 6.661473 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999387922 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2266 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3202 994. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 Conv=0.99D-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 -0.000000382 -0.000000029 -0.000000084 2 9 -0.000001330 0.000000855 0.000000556 3 9 0.000000110 -0.000000090 -0.000000019 4 8 -0.000000862 -0.000000048 -0.000000212 5 1 -0.000000961 0.000000176 0.000000029 6 7 -0.000001604 -0.000000557 -0.000000789 7 7 -0.000000950 -0.000000534 -0.000000662 8 7 -0.000000973 -0.000000510 -0.000000648 9 7 0.000000439 -0.000000015 0.000000075 10 7 0.000002674 0.000000203 0.000000624 11 6 -0.000001326 -0.000000572 -0.000000731 12 6 -0.000001423 -0.000000542 -0.000000747 13 6 -0.000000534 -0.000000482 -0.000000544 14 6 -0.000000554 -0.000000105 -0.000000158 15 6 -0.000000569 0.000000135 0.000000069 16 6 -0.000000928 0.000000404 0.000000239 17 6 -0.000001002 0.000000674 0.000000468 18 6 -0.000000629 0.000000563 0.000000440 19 6 -0.000000284 0.000000478 0.000000309 20 6 -0.000000203 0.000000071 0.000000136 21 6 -0.000000074 -0.000000097 -0.000000058 22 6 0.000000059 -0.000000023 -0.000000051 23 6 0.000000092 -0.000000020 0.000000000 24 6 0.000000518 0.000000056 0.000000081 25 6 0.000000936 0.000000059 0.000000203 26 6 0.000000976 0.000000067 0.000000230 27 6 0.000001429 0.000000124 0.000000323 28 6 0.000001815 0.000000137 0.000000429 29 6 0.000001779 0.000000118 0.000000423 30 6 0.000001326 0.000000102 0.000000294 31 6 0.000002216 0.000000180 0.000000501 32 1 -0.000001474 -0.000000569 -0.000000771 33 1 -0.000001488 -0.000000550 -0.000000748 34 1 -0.000001230 0.000000406 0.000000184 35 1 -0.000000640 0.000000847 0.000000676 36 1 0.000000249 -0.000000095 -0.000000044 37 1 -0.000000003 0.000000018 0.000000019 38 1 0.000000677 0.000000033 0.000000137 39 1 0.000001445 0.000000108 0.000000326 40 1 0.000002094 0.000000163 0.000000483 41 1 0.000001317 0.000000090 0.000000293 42 1 -0.000000218 -0.000000562 -0.000000571 43 1 -0.000000508 -0.000000667 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000088 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 Trust test= 0.00D+00 RLast= 5.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00172 0.00458 0.00521 0.00885 Eigenvalues --- 0.01118 0.01379 0.01527 0.01676 0.01724 Eigenvalues --- 0.01792 0.01827 0.01967 0.02044 0.02064 Eigenvalues --- 0.02068 0.02124 0.02131 0.02145 0.02170 Eigenvalues --- 0.02176 0.02184 0.02201 0.02209 0.02267 Eigenvalues --- 0.02359 0.02410 0.02425 0.02483 0.02517 Eigenvalues --- 0.02700 0.03873 0.04709 0.04911 0.05488 Eigenvalues --- 0.05757 0.06303 0.06642 0.07030 0.07283 Eigenvalues --- 0.07619 0.08459 0.09422 0.11608 0.12763 Eigenvalues --- 0.14751 0.15688 0.15817 0.15909 0.15947 Eigenvalues --- 0.15999 0.16006 0.16018 0.16045 0.16088 Eigenvalues --- 0.16179 0.16251 0.18638 0.21217 0.22023 Eigenvalues --- 0.22591 0.22994 0.23104 0.23661 0.23790 Eigenvalues --- 0.23857 0.24142 0.24272 0.24807 0.25071 Eigenvalues --- 0.25145 0.25343 0.25420 0.25814 0.26222 Eigenvalues --- 0.27539 0.28398 0.31650 0.33097 0.34210 Eigenvalues --- 0.34400 0.34766 0.34981 0.35238 0.35323 Eigenvalues --- 0.35355 0.35386 0.35446 0.35561 0.35813 Eigenvalues --- 0.35865 0.35977 0.36446 0.36986 0.39821 Eigenvalues --- 0.40415 0.40878 0.41313 0.41734 0.42389 Eigenvalues --- 0.42876 0.43739 0.44842 0.45572 0.45779 Eigenvalues --- 0.46552 0.46566 0.46732 0.47284 0.48646 Eigenvalues --- 0.49184 0.50356 0.51473 0.51660 0.52197 Eigenvalues --- 0.53569 0.54148 0.54276 0.56146 0.57579 Eigenvalues --- 0.59718 0.65341 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.39289154D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03363 0.91046 0.05592 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 -0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 -0.00000 0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95545 0.00000 -0.00000 0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 0.00000 -0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 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1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95781 0.00000 0.00000 -0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.90755 -0.00000 -0.00000 0.00000 -0.00000 1.90755 A18 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83581 0.00000 -0.00000 0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13523 D77 -3.13066 -0.00000 -0.00000 0.00000 -0.00000 -3.13066 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08461 0.00000 -0.00000 0.00000 -0.00000 -3.08461 D80 0.05730 0.00000 -0.00000 0.00000 -0.00000 0.05730 D81 0.06750 0.00000 -0.00000 -0.00000 -0.00000 0.06750 D82 -3.07378 -0.00000 -0.00000 -0.00000 -0.00000 -3.07378 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13601 -0.00000 -0.00000 -0.00000 -0.00000 3.13601 D94 -0.00406 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.261439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190541 5.354169 7.722178 2 9 0 -0.344513 7.429249 1.436048 3 9 0 2.935142 10.161298 4.811869 4 8 0 2.705740 5.928620 5.037233 5 1 0 1.759405 5.737551 4.980955 6 7 0 5.192625 6.072510 1.650583 7 7 0 4.919241 8.139504 2.530353 8 7 0 4.746428 7.191422 3.479234 9 7 0 1.871130 7.726694 8.747188 10 7 0 -0.084918 9.145665 15.957169 11 6 0 5.184576 7.417904 1.456270 12 6 0 4.908870 5.969379 2.936621 13 6 0 4.399105 7.547551 4.832580 14 6 0 2.894327 7.321019 5.129447 15 6 0 2.003146 8.103154 4.109635 16 6 0 1.188488 7.401975 3.214660 17 6 0 0.434641 8.117176 2.295470 18 6 0 0.418957 9.513315 2.278919 19 6 0 1.253199 10.205709 3.141511 20 6 0 2.035450 9.495674 4.013353 21 6 0 2.541201 7.843408 6.467309 22 6 0 2.191468 7.121872 7.591933 23 6 0 1.765981 5.502243 9.344299 24 6 0 1.638461 6.848958 9.729027 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087590 6.426580 12.139307 27 6 0 0.738718 6.891999 13.397560 28 6 0 0.569127 8.267475 13.607055 29 6 0 0.752759 9.169269 12.548742 30 6 0 1.101028 8.693367 11.295458 31 6 0 0.208550 8.751642 14.903268 32 1 0 5.386045 7.880490 0.499310 33 1 0 4.813218 5.058800 3.509903 34 1 0 1.163152 6.319382 3.177376 35 1 0 -0.289584 10.011629 1.616942 36 1 0 2.550891 8.921259 6.593028 37 1 0 1.619730 4.619170 9.951728 38 1 0 1.218974 5.359194 12.000009 39 1 0 0.598552 6.196758 14.217793 40 1 0 0.621412 10.233079 12.713779 41 1 0 1.244250 9.382826 10.471206 42 1 0 4.654199 8.595573 4.973492 43 1 0 4.976263 6.932560 5.527173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088575 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455859 4.580446 0.967070 0.000000 6 N 6.811225 5.704968 5.639871 4.204129 4.794849 7 N 6.492992 5.423013 3.637254 4.008995 4.664697 8 N 5.283051 5.490797 3.725163 2.861195 3.645712 9 N 2.604140 7.645280 4.748278 4.206354 4.260713 10 N 9.347097 14.624514 11.591806 11.721013 11.640190 11 C 7.244643 5.529138 4.883258 4.602813 5.194111 12 C 5.537992 5.655173 4.998434 3.044341 3.761938 13 C 4.247170 5.835438 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543402 3.621287 2.365947 2.466308 2.532723 16 C 5.051272 2.348253 3.635346 2.791882 2.493202 17 C 6.337709 1.348677 4.094289 4.179107 3.824846 18 C 7.075739 2.374163 3.628623 5.068305 4.832618 19 C 6.737846 3.629052 2.370866 4.898687 4.858419 20 C 5.561610 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814848 2.875463 2.395538 2.693526 22 C 1.772496 6.664878 4.185680 2.866151 2.986675 23 C 1.683287 8.408803 6.604290 4.428969 4.369689 24 C 2.562544 8.546485 6.068889 4.898881 4.877913 25 C 3.992483 9.773129 7.075419 6.358698 6.313823 26 C 4.677349 10.845092 8.429289 7.301084 7.222748 27 C 6.056622 12.022470 9.445987 8.642473 8.556505 28 C 6.763735 12.234000 9.302681 9.136586 9.067903 29 C 6.318063 11.301488 8.099760 8.410631 8.370270 30 C 5.010550 10.044677 6.896065 7.027397 7.003088 31 C 8.187745 13.543287 10.547880 10.561442 10.485332 32 H 8.292368 5.824122 5.459596 5.620194 6.150598 33 H 4.970809 6.043351 5.590865 2.744228 3.456946 34 H 4.758402 2.556772 4.535619 2.447721 1.986691 35 H 8.069502 2.589290 4.541896 6.110754 5.812287 36 H 3.758852 6.099500 2.204058 3.376443 3.655301 37 H 2.415976 9.179956 7.672264 5.200610 5.096947 38 H 4.386777 10.877817 8.813330 7.142477 7.049988 39 H 6.740727 12.875613 10.471324 9.423101 9.320817 40 H 7.154160 11.661119 8.233995 9.044454 9.016727 41 H 4.968169 9.379483 5.957619 6.602694 6.610315 42 H 4.912391 6.233854 2.330831 3.303512 4.067945 43 H 3.881960 6.730131 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025379 0.000000 10 N 15.555550 14.364308 13.522567 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525102 12 C 1.321002 2.207850 1.346924 6.788130 14.302495 13 C 3.595904 2.433352 1.441876 4.663357 12.100285 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654679 12.075218 16 C 4.499659 3.864032 3.573972 5.583933 12.924146 17 C 5.218711 4.490802 4.566161 6.621226 13.710206 18 C 5.917926 4.712020 5.055586 6.865808 13.692464 19 C 5.901294 4.252362 4.626299 6.160435 12.928857 20 C 5.221923 3.514931 3.597814 5.056232 12.135617 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738527 5.839171 4.842206 1.342773 8.902518 23 C 8.441585 7.957893 6.792303 2.305598 7.773699 24 C 8.859808 8.015606 6.988322 1.337372 6.858181 25 C 10.282535 9.325993 8.353003 2.437226 5.387184 26 C 11.268984 10.485593 9.432335 3.716276 4.831590 27 C 12.589691 11.710219 10.701616 4.858501 3.508416 28 C 13.005838 11.900975 11.008201 5.060234 2.592687 29 C 12.168491 10.898996 10.105308 4.217059 3.509934 30 C 10.799707 9.576669 8.754321 2.832171 4.831417 31 C 14.410150 13.253466 12.390931 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446200 33 H 2.151424 3.234423 2.133888 6.572876 13.986731 34 H 4.316097 4.223706 3.700195 5.788312 13.147952 35 H 6.750733 5.609904 6.064909 7.792946 14.367807 36 H 6.286644 4.767133 4.184308 2.555281 9.730620 37 H 9.153512 8.851912 7.634520 3.342278 7.711050 38 H 11.108976 10.540232 9.402319 4.075686 5.629974 39 H 13.381170 12.611062 11.554691 5.821313 3.491219 40 H 12.672830 11.249736 10.561452 4.855678 3.492985 41 H 10.215246 8.837905 8.121279 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768774 11.975099 43 H 3.976739 3.231238 2.076990 4.543236 11.802465 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365880 3.996359 3.598183 2.565707 1.398679 17 C 4.873922 5.004281 4.741136 3.836059 2.398250 18 C 5.270543 5.757723 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452218 3.868673 2.433192 20 C 4.557718 4.674468 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492323 1.479007 2.432200 22 C 6.833205 5.512209 3.559339 2.568562 3.622813 23 C 8.807812 7.152224 5.610012 4.727165 5.850016 24 C 9.018710 7.589862 5.664307 4.791260 5.769190 25 C 10.383817 9.014962 6.984998 6.162124 7.046497 26 C 11.484568 9.975001 8.100060 7.294001 8.253773 27 C 12.752907 11.299231 9.337401 8.555255 9.451519 28 C 13.025579 11.746181 9.600960 8.841503 9.606477 29 C 12.072746 10.950133 8.687057 7.940294 8.597592 30 C 10.729016 9.580706 7.345679 6.566502 7.266238 31 C 14.400050 13.154263 10.974030 10.236584 10.961005 32 H 1.081826 3.133772 4.456695 5.287706 4.952579 33 H 3.149712 1.080257 2.848657 3.379749 4.186200 34 H 4.510079 3.769731 3.836599 2.794785 2.180949 35 H 6.059674 6.716045 6.196435 5.451088 3.887468 36 H 5.965120 5.257658 2.898645 2.195629 2.671434 37 H 9.628803 7.864683 6.519664 5.672652 6.812870 38 H 11.451407 9.804727 8.140896 7.338950 8.390604 39 H 13.615406 12.078716 10.215237 9.441005 10.381815 40 H 12.469129 11.495836 9.143102 8.436132 8.970901 41 H 10.032754 9.047156 6.716804 5.958875 6.533228 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550271 4.681536 4.983485 4.277891 3.001278 22 C 4.499439 5.668297 6.090067 5.495149 4.297152 23 C 6.443210 7.635203 8.235458 7.801290 6.666265 24 C 6.553265 7.636447 8.005629 7.403483 6.311230 25 C 7.860241 8.854402 9.104720 8.441480 7.427988 26 C 8.978358 10.009275 10.353852 9.760614 8.737786 27 C 10.205578 11.173626 11.427936 10.790362 9.824662 28 C 10.446749 11.313383 11.397427 10.665473 9.782520 29 C 9.509904 10.312016 10.281004 9.477375 8.637401 30 C 8.183803 9.043000 9.079400 8.294407 7.385519 31 C 11.807008 12.625777 12.649056 11.897249 11.067132 32 H 5.022110 5.272439 5.523141 5.428470 5.117011 33 H 4.326235 5.477266 6.377112 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946865 4.857373 4.848424 3.904714 2.692649 37 H 7.301922 8.500516 9.179679 8.816055 7.695285 38 H 9.019770 10.119275 10.601714 10.097667 9.031267 39 H 11.084652 12.077113 12.392277 11.797639 10.820265 40 H 9.928242 10.632643 10.461614 9.593134 8.845377 41 H 7.522257 8.312641 8.234786 7.375747 6.507119 42 H 4.065627 5.020491 5.102964 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848592 10.014795 11.360895 33 H 4.654283 5.271889 6.597157 7.208416 8.652649 34 H 3.878831 4.603231 6.249964 6.590181 7.960394 35 H 6.020015 7.085678 9.179975 8.917721 9.956094 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715230 2.748223 2.168125 39 H 8.158146 6.877153 5.059268 4.653579 3.405192 40 H 6.958054 6.194997 5.919818 4.625517 3.406404 41 H 4.481416 3.781448 4.074438 2.669592 2.150301 42 H 2.694810 3.884981 6.083950 5.895799 7.091501 43 H 2.764602 3.471910 5.188658 5.366888 6.681510 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493202 13.745531 13.970163 12.973708 11.643838 33 H 9.498303 10.850250 11.413167 10.727716 9.359770 34 H 8.962890 10.245008 10.626670 9.803712 8.458304 35 H 11.201310 12.229981 12.146698 11.013641 9.866371 36 H 6.255069 7.328268 7.317882 6.226179 4.926143 37 H 2.887110 4.220864 5.270228 5.310322 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293018 9.444473 9.556876 8.540186 7.252713 43 H 7.687529 8.938759 9.299964 8.493720 7.168751 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831556 4.165781 0.000000 34 H 12.013479 5.238504 3.875903 0.000000 35 H 13.355230 6.164708 7.358831 4.263576 0.000000 36 H 8.635706 6.801081 5.435290 4.512456 5.832550 37 H 6.602007 10.685015 7.203385 6.999359 10.109043 38 H 4.578053 12.489496 9.224464 8.874904 11.477324 39 H 2.673838 14.627092 11.563619 11.055524 13.195585 40 H 2.675626 13.320273 11.360270 10.322475 11.136370 41 H 4.595024 10.901844 8.938371 7.911461 9.008109 42 H 10.880653 4.589689 3.830945 4.538115 6.141060 43 H 10.674798 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550370 6.335735 4.961985 4.307489 0.000000 41 H 4.118327 4.806585 4.304357 4.960330 2.477900 42 H 2.674486 7.057097 8.464447 10.375919 8.880138 43 H 3.312612 6.016209 7.647896 9.758721 9.028037 41 42 43 41 H 0.000000 42 H 6.517084 0.000000 43 H 6.661471 1.782106 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): 0.3149046 0.0583592 0.0551951 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 2801.5998861728 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2016 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3347 2676. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000375 -0.000000043 -0.000000093 2 9 -0.000001378 0.000000867 0.000000610 3 9 0.000000154 -0.000000111 -0.000000085 4 8 -0.000000878 -0.000000061 -0.000000197 5 1 -0.000000953 0.000000180 0.000000023 6 7 -0.000001675 -0.000000562 -0.000000809 7 7 -0.000000927 -0.000000535 -0.000000649 8 7 -0.000000940 -0.000000522 -0.000000643 9 7 0.000000484 0.000000003 0.000000076 10 7 0.000002607 0.000000210 0.000000607 11 6 -0.000001378 -0.000000555 -0.000000745 12 6 -0.000001384 -0.000000539 -0.000000736 13 6 -0.000000522 -0.000000492 -0.000000547 14 6 -0.000000494 -0.000000112 -0.000000199 15 6 -0.000000550 0.000000146 0.000000062 16 6 -0.000000950 0.000000401 0.000000232 17 6 -0.000000991 0.000000641 0.000000442 18 6 -0.000000633 0.000000635 0.000000512 19 6 -0.000000261 0.000000378 0.000000313 20 6 -0.000000221 0.000000149 0.000000108 21 6 -0.000000041 -0.000000081 -0.000000087 22 6 0.000000045 -0.000000036 -0.000000014 23 6 0.000000059 0.000000004 0.000000009 24 6 0.000000498 0.000000017 0.000000099 25 6 0.000000950 0.000000063 0.000000205 26 6 0.000000976 0.000000065 0.000000215 27 6 0.000001402 0.000000099 0.000000318 28 6 0.000001810 0.000000134 0.000000416 29 6 0.000001786 0.000000138 0.000000405 30 6 0.000001360 0.000000094 0.000000301 31 6 0.000002249 0.000000183 0.000000537 32 1 -0.000001492 -0.000000569 -0.000000775 33 1 -0.000001480 -0.000000546 -0.000000747 34 1 -0.000001238 0.000000407 0.000000193 35 1 -0.000000670 0.000000842 0.000000701 36 1 0.000000265 -0.000000082 -0.000000040 37 1 -0.000000020 0.000000018 0.000000012 38 1 0.000000669 0.000000036 0.000000140 39 1 0.000001425 0.000000107 0.000000326 40 1 0.000002096 0.000000164 0.000000485 41 1 0.000001332 0.000000092 0.000000298 42 1 -0.000000214 -0.000000560 -0.000000568 43 1 -0.000000504 -0.000000666 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= -1.46D-11 DEPred=-4.26D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 5.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00268 0.00517 0.00679 0.00893 Eigenvalues --- 0.01135 0.01473 0.01541 0.01641 0.01710 Eigenvalues --- 0.01791 0.01832 0.01915 0.02028 0.02064 Eigenvalues --- 0.02075 0.02084 0.02128 0.02133 0.02171 Eigenvalues --- 0.02175 0.02179 0.02200 0.02208 0.02245 Eigenvalues --- 0.02341 0.02382 0.02432 0.02466 0.02500 Eigenvalues --- 0.02514 0.03906 0.04682 0.04950 0.05384 Eigenvalues --- 0.05585 0.06210 0.06645 0.07078 0.07322 Eigenvalues --- 0.07549 0.08458 0.09363 0.11533 0.12607 Eigenvalues --- 0.14671 0.15646 0.15824 0.15915 0.15954 Eigenvalues --- 0.16001 0.16006 0.16020 0.16033 0.16119 Eigenvalues --- 0.16193 0.16338 0.18715 0.20777 0.22003 Eigenvalues --- 0.22583 0.22772 0.23062 0.23560 0.23747 Eigenvalues --- 0.23892 0.24145 0.24254 0.24755 0.25020 Eigenvalues --- 0.25121 0.25342 0.25405 0.25803 0.26144 Eigenvalues --- 0.27450 0.28405 0.31614 0.33278 0.34251 Eigenvalues --- 0.34375 0.34720 0.34983 0.35235 0.35322 Eigenvalues --- 0.35348 0.35375 0.35446 0.35563 0.35815 Eigenvalues --- 0.35861 0.36010 0.36412 0.36626 0.39778 Eigenvalues --- 0.40012 0.40433 0.41216 0.41740 0.42393 Eigenvalues --- 0.43027 0.43775 0.44779 0.45565 0.45767 Eigenvalues --- 0.46421 0.46544 0.46723 0.47256 0.48592 Eigenvalues --- 0.49208 0.50378 0.51132 0.51589 0.52176 Eigenvalues --- 0.53408 0.54001 0.54157 0.56073 0.57592 Eigenvalues --- 0.59713 0.65404 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.96918355D-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: 0.85725 0.14275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 -0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 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1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 0.00000 0.00000 1.95781 A16 1.87870 0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 0.00000 -0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00023 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 0.000008 0.000004 NO Predicted change in Energy=-1.166852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190538 5.354169 7.722178 2 9 0 -0.344501 7.429247 1.436030 3 9 0 2.935131 10.161300 4.811871 4 8 0 2.705733 5.928621 5.037232 5 1 0 1.759397 5.737552 4.980955 6 7 0 5.192629 6.072510 1.650591 7 7 0 4.919242 8.139504 2.530359 8 7 0 4.746426 7.191423 3.479240 9 7 0 1.871123 7.726694 8.747187 10 7 0 -0.084903 9.145663 15.957175 11 6 0 5.184581 7.417904 1.456277 12 6 0 4.908870 5.969380 2.936628 13 6 0 4.399098 7.547552 4.832584 14 6 0 2.894319 7.321020 5.129447 15 6 0 2.003142 8.103154 4.109631 16 6 0 1.188489 7.401975 3.214650 17 6 0 0.434647 8.117175 2.295456 18 6 0 0.418962 9.513315 2.278905 19 6 0 1.253198 10.205709 3.141502 20 6 0 2.035444 9.495675 4.013349 21 6 0 2.541190 7.843409 6.467308 22 6 0 2.191460 7.121873 7.591933 23 6 0 1.765980 5.502243 9.344299 24 6 0 1.638458 6.848958 9.729027 25 6 0 1.271437 7.318930 11.074026 26 6 0 1.087591 6.426579 12.139308 27 6 0 0.738723 6.891998 13.397562 28 6 0 0.569134 8.267473 13.607059 29 6 0 0.752764 9.169268 12.548746 30 6 0 1.101029 8.693367 11.295460 31 6 0 0.208561 8.751640 14.903273 32 1 0 5.386054 7.880489 0.499318 33 1 0 4.813216 5.058801 3.509910 34 1 0 1.163156 6.319382 3.177367 35 1 0 -0.289575 10.011627 1.616923 36 1 0 2.550877 8.921260 6.593027 37 1 0 1.619733 4.619170 9.951729 38 1 0 1.218974 5.359193 12.000010 39 1 0 0.598558 6.196756 14.217796 40 1 0 0.621419 10.233078 12.713784 41 1 0 1.244250 9.382826 10.471209 42 1 0 4.654191 8.595575 4.973496 43 1 0 4.976254 6.932562 5.527180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088584 0.000000 3 F 5.668581 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801280 4.455863 4.580446 0.967071 0.000000 6 N 6.811221 5.704962 5.639875 4.204129 4.794852 7 N 6.492989 5.423008 3.637259 4.008995 4.664699 8 N 5.283047 5.490793 3.725167 2.861195 3.645714 9 N 2.604140 7.645292 4.748277 4.206354 4.260713 10 N 9.347097 14.624538 11.591804 11.721013 11.640192 11 C 7.244640 5.529131 4.883263 4.602813 5.194114 12 C 5.537987 5.655167 4.998437 3.044341 3.761940 13 C 4.247166 5.835436 2.995881 2.351660 3.204081 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543405 3.621287 2.365947 2.466307 2.532724 16 C 5.051278 2.348254 3.635346 2.791881 2.493205 17 C 6.337717 1.348677 4.094289 4.179106 3.824849 18 C 7.075746 2.374163 3.628623 5.068305 4.832620 19 C 6.737851 3.629051 2.370866 4.898686 4.858420 20 C 5.561612 4.071466 1.374820 3.771139 3.890494 21 C 2.809621 5.814852 2.875462 2.395538 2.693525 22 C 1.772496 6.664887 4.185679 2.866151 2.986675 23 C 1.683287 8.408817 6.604289 4.428969 4.369690 24 C 2.562544 8.546500 6.068887 4.898881 4.877914 25 C 3.992483 9.773147 7.075417 6.358698 6.313824 26 C 4.677349 10.845110 8.429287 7.301084 7.222749 27 C 6.056622 12.022490 9.445985 8.642473 8.556507 28 C 6.763735 12.234022 9.302680 9.136587 9.067905 29 C 6.318063 11.301509 8.099758 8.410631 8.370271 30 C 5.010550 10.044696 6.896063 7.027397 7.003090 31 C 8.187745 13.543310 10.547878 10.561443 10.485334 32 H 8.292366 5.824115 5.459601 5.620194 6.150601 33 H 4.970803 6.043346 5.590868 2.744228 3.456947 34 H 4.758409 2.556772 4.535618 2.447720 1.986695 35 H 8.069511 2.589290 4.541896 6.110754 5.812289 36 H 3.758852 6.099503 2.204057 3.376443 3.655299 37 H 2.415976 9.179972 7.672263 5.200610 5.096949 38 H 4.386776 10.877833 8.813329 7.142477 7.049989 39 H 6.740727 12.875633 10.471323 9.423101 9.320818 40 H 7.154161 11.661141 8.233993 9.044455 9.016728 41 H 4.968169 9.379502 5.957617 6.602694 6.610317 42 H 4.912387 6.233852 2.330834 3.303512 4.067945 43 H 3.881952 6.730129 3.886206 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008147 6.936167 6.025376 0.000000 10 N 15.555544 14.364304 13.522561 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014470 15.525097 12 C 1.321002 2.207850 1.346924 6.788126 14.302488 13 C 3.595904 2.433352 1.441876 4.663354 12.100278 14 C 4.352407 3.394921 2.484005 3.781475 11.377380 15 C 4.510346 3.316483 2.958759 4.654684 12.075225 16 C 4.499655 3.864029 3.573969 5.583941 12.924160 17 C 5.218707 4.490798 4.566158 6.621236 13.710225 18 C 5.917923 4.712017 5.055584 6.865818 13.692484 19 C 5.901294 4.252362 4.626298 6.160443 12.928870 20 C 5.221924 3.514932 3.597815 5.056236 12.135624 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738525 5.839170 4.842203 1.342773 8.902518 23 C 8.441580 7.957889 6.792298 2.305598 7.773699 24 C 8.859805 8.015603 6.988318 1.337372 6.858181 25 C 10.282531 9.325989 8.352998 2.437226 5.387184 26 C 11.268979 10.485589 9.432330 3.716276 4.831590 27 C 12.589685 11.710215 10.701610 4.858501 3.508416 28 C 13.005833 11.900971 11.008195 5.060234 2.592687 29 C 12.168487 10.898992 10.105302 4.217059 3.509934 30 C 10.799703 9.576665 8.754316 2.832171 4.831417 31 C 14.410144 13.253462 12.390925 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446197 33 H 2.151424 3.234423 2.133888 6.572872 13.986723 34 H 4.316092 4.223701 3.700190 5.788320 13.147966 35 H 6.750729 5.609900 6.064905 7.792958 14.367832 36 H 6.286645 4.767134 4.184309 2.555281 9.730620 37 H 9.153507 8.851907 7.634515 3.342278 7.711050 38 H 11.108971 10.540228 9.402314 4.075686 5.629974 39 H 13.381164 12.611057 11.554685 5.821313 3.491219 40 H 12.672826 11.249733 10.561447 4.855678 3.492985 41 H 10.215243 8.837902 8.121275 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768770 11.975091 43 H 3.976739 3.231238 2.076990 4.543229 11.802454 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270138 1.550420 0.000000 15 C 4.198977 3.791066 2.563583 1.563954 0.000000 16 C 4.365877 3.996355 3.598181 2.565707 1.398679 17 C 4.873918 5.004278 4.741134 3.836059 2.398250 18 C 5.270540 5.757720 5.121228 4.365677 2.801738 19 C 5.105645 5.599321 4.452218 3.868673 2.433192 20 C 4.557719 4.674468 3.170676 2.590842 1.396218 21 C 5.681461 4.645814 2.492323 1.479007 2.432201 22 C 6.833204 5.512206 3.559336 2.568562 3.622817 23 C 8.807808 7.152218 5.610007 4.727165 5.850021 24 C 9.018707 7.589857 5.664302 4.791260 5.769196 25 C 10.383813 9.014957 6.984993 6.162124 7.046503 26 C 11.484564 9.974995 8.100054 7.294001 8.253779 27 C 12.752902 11.299225 9.337395 8.555255 9.451525 28 C 13.025575 11.746175 9.600953 8.841502 9.606483 29 C 12.072743 10.950128 8.687051 7.940294 8.597599 30 C 10.729013 9.580701 7.345673 6.566502 7.266244 31 C 14.400046 13.154257 10.974024 10.236584 10.961012 32 H 1.081826 3.133772 4.456695 5.287707 4.952579 33 H 3.149712 1.080257 2.848657 3.379749 4.186199 34 H 4.510074 3.769726 3.836596 2.794785 2.180949 35 H 6.059669 6.716041 6.196434 5.451088 3.887468 36 H 5.965121 5.257659 2.898646 2.195629 2.671435 37 H 9.628799 7.864676 6.519658 5.672652 6.812875 38 H 11.451403 9.804720 8.140890 7.338950 8.390609 39 H 13.615402 12.078710 10.215231 9.441005 10.381821 40 H 12.469126 11.495831 9.143096 8.436132 8.970908 41 H 10.032752 9.047152 6.716798 5.958875 6.533234 42 H 3.746872 3.333255 1.087786 2.178522 2.831395 43 H 4.105022 2.764637 1.092605 2.154889 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550274 4.681540 4.983488 4.277893 3.001279 22 C 4.499445 5.668305 6.090074 5.495154 4.297155 23 C 6.443219 7.635215 8.235469 7.801297 6.666269 24 C 6.553274 7.636459 8.005641 7.403492 6.311235 25 C 7.860252 8.854417 9.104734 8.441490 7.427993 26 C 8.978369 10.009289 10.353867 9.760623 8.737791 27 C 10.205590 11.173642 11.427952 10.790372 9.824667 28 C 10.446762 11.313400 11.397444 10.665485 9.782526 29 C 9.509917 10.312033 10.281022 9.477388 8.637408 30 C 8.183815 9.043016 9.079416 8.294418 7.385525 31 C 11.807022 12.625795 12.649075 11.897262 11.067138 32 H 5.022107 5.272435 5.523138 5.428470 5.117013 33 H 4.326232 5.477263 6.377110 6.268980 5.258832 34 H 1.083531 2.130857 3.400333 3.887535 3.398321 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946867 4.857375 4.848426 3.904716 2.692650 37 H 7.301932 8.500528 9.179691 8.816063 7.695289 38 H 9.019780 10.119288 10.601727 10.097675 9.031271 39 H 11.084664 12.077129 12.392293 11.797650 10.820270 40 H 9.928255 10.632661 10.461632 9.593147 8.845383 41 H 7.522268 8.312656 8.234802 7.375759 6.507125 42 H 4.065625 5.020489 5.102963 4.185151 2.930852 43 H 4.462656 5.698556 6.162831 5.501463 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223745 5.989042 4.406315 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611470 7.815761 9.848589 10.014793 11.360892 33 H 4.654282 5.271886 6.597150 7.208410 8.652643 34 H 3.878833 4.603237 6.249974 6.590191 7.960405 35 H 6.020019 7.085686 9.179989 8.917736 9.956112 36 H 1.085202 2.089208 4.458166 3.868002 4.927858 37 H 4.835907 3.486981 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715230 2.748223 2.168126 39 H 8.158146 6.877153 5.059268 4.653580 3.405192 40 H 6.958053 6.194997 5.919818 4.625517 3.406404 41 H 4.481415 3.781448 4.074439 2.669592 2.150301 42 H 2.694809 3.884977 6.083945 5.895794 7.091495 43 H 2.764601 3.471904 5.188648 5.366879 6.681500 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493199 13.745527 13.970159 12.973706 11.643835 33 H 9.498295 10.850243 11.413160 10.727710 9.359765 34 H 8.962901 10.245020 10.626683 9.803724 8.458316 35 H 11.201328 12.230002 12.146720 11.013663 9.866391 36 H 6.255068 7.328268 7.317881 6.226179 4.926142 37 H 2.887110 4.220864 5.270228 5.310322 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293012 9.444467 9.556869 8.540179 7.252706 43 H 7.687520 8.938749 9.299953 8.493709 7.168742 31 32 33 34 35 31 C 0.000000 32 H 15.330991 0.000000 33 H 12.831548 4.165781 0.000000 34 H 12.013493 5.238499 3.875898 0.000000 35 H 13.355254 6.164702 7.358828 4.263577 0.000000 36 H 8.635706 6.801083 5.435290 4.512458 5.832553 37 H 6.602007 10.685011 7.203378 6.999369 10.109057 38 H 4.578053 12.489492 9.224457 8.874914 11.477341 39 H 2.673838 14.627088 11.563611 11.055536 13.195606 40 H 2.675626 13.320271 11.360264 10.322487 11.136394 41 H 4.595024 10.901843 8.938366 7.911472 9.008128 42 H 10.880646 4.589689 3.830945 4.538112 6.141059 43 H 10.674786 5.132826 2.758068 4.520766 7.245668 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550370 6.335735 4.961985 4.307489 0.000000 41 H 4.118326 4.806585 4.304357 4.960330 2.477900 42 H 2.674487 7.057091 8.464442 10.375913 8.880131 43 H 3.312613 6.016199 7.647886 9.758710 9.028027 41 42 43 41 H 0.000000 42 H 6.517078 0.000000 43 H 6.661461 1.782106 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): 0.3149049 0.0583591 0.0551950 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 2801.5997338892 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 902 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2925 853. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000402 -0.000000015 0.000000006 2 9 -0.000001394 0.000000839 0.000000591 3 9 0.000000213 -0.000000053 -0.000000043 4 8 -0.000000955 -0.000000068 -0.000000174 5 1 -0.000000887 0.000000187 0.000000000 6 7 -0.000001699 -0.000000561 -0.000000782 7 7 -0.000000901 -0.000000503 -0.000000710 8 7 -0.000000955 -0.000000544 -0.000000629 9 7 0.000000512 -0.000000171 0.000000007 10 7 0.000002601 0.000000211 0.000000605 11 6 -0.000001384 -0.000000533 -0.000000742 12 6 -0.000001354 -0.000000596 -0.000000761 13 6 -0.000000564 -0.000000470 -0.000000475 14 6 -0.000000512 -0.000000101 -0.000000062 15 6 -0.000000471 -0.000000017 0.000000141 16 6 -0.000000936 0.000000459 0.000000231 17 6 -0.000001026 0.000000554 0.000000441 18 6 -0.000000791 0.000000299 0.000000364 19 6 -0.000000255 0.000001209 0.000000298 20 6 -0.000000126 -0.000000226 0.000000195 21 6 -0.000000089 -0.000000146 0.000000015 22 6 0.000000065 0.000000100 -0.000000057 23 6 0.000000091 0.000000035 -0.000000096 24 6 0.000000507 0.000000122 0.000000035 25 6 0.000000954 0.000000036 0.000000209 26 6 0.000000992 0.000000078 0.000000161 27 6 0.000001412 0.000000052 0.000000313 28 6 0.000001811 0.000000129 0.000000391 29 6 0.000001787 0.000000174 0.000000372 30 6 0.000001370 0.000000059 0.000000290 31 6 0.000002236 0.000000203 0.000000596 32 1 -0.000001496 -0.000000567 -0.000000776 33 1 -0.000001483 -0.000000529 -0.000000745 34 1 -0.000001246 0.000000409 0.000000198 35 1 -0.000000682 0.000000875 0.000000697 36 1 0.000000276 -0.000000162 -0.000000056 37 1 -0.000000024 0.000000048 -0.000000014 38 1 0.000000663 0.000000056 0.000000152 39 1 0.000001420 0.000000108 0.000000335 40 1 0.000002091 0.000000162 0.000000489 41 1 0.000001326 0.000000089 0.000000310 42 1 -0.000000198 -0.000000576 -0.000000584 43 1 -0.000000497 -0.000000652 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000064 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= -1.09D-11 DEPred=-1.17D-12 R= 9.35D+00 Trust test= 9.35D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00340 0.00503 0.00526 0.00887 Eigenvalues --- 0.01133 0.01484 0.01527 0.01692 0.01789 Eigenvalues --- 0.01805 0.01834 0.01912 0.02017 0.02064 Eigenvalues --- 0.02078 0.02106 0.02129 0.02133 0.02164 Eigenvalues --- 0.02174 0.02181 0.02200 0.02206 0.02219 Eigenvalues --- 0.02338 0.02392 0.02413 0.02468 0.02515 Eigenvalues --- 0.02515 0.03921 0.04687 0.04946 0.05416 Eigenvalues --- 0.05577 0.06246 0.06647 0.07153 0.07295 Eigenvalues --- 0.07567 0.08459 0.09367 0.11826 0.12723 Eigenvalues --- 0.14736 0.15664 0.15720 0.15896 0.15943 Eigenvalues --- 0.15999 0.16006 0.16017 0.16036 0.16088 Eigenvalues --- 0.16186 0.16324 0.18538 0.20929 0.22016 Eigenvalues --- 0.22596 0.22901 0.23061 0.23591 0.23740 Eigenvalues --- 0.23907 0.24145 0.24231 0.24717 0.25025 Eigenvalues --- 0.25124 0.25339 0.25405 0.25815 0.26249 Eigenvalues --- 0.27438 0.28398 0.31542 0.32913 0.34245 Eigenvalues --- 0.34376 0.34743 0.34983 0.35236 0.35323 Eigenvalues --- 0.35352 0.35382 0.35446 0.35562 0.35813 Eigenvalues --- 0.35854 0.35953 0.36401 0.36646 0.39737 Eigenvalues --- 0.40381 0.40843 0.41237 0.41722 0.42387 Eigenvalues --- 0.42876 0.43692 0.44621 0.45549 0.45767 Eigenvalues --- 0.46429 0.46562 0.46750 0.47266 0.48472 Eigenvalues --- 0.49438 0.50198 0.51472 0.51685 0.52180 Eigenvalues --- 0.53590 0.54039 0.54250 0.56294 0.57713 Eigenvalues --- 0.59668 0.65127 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.59623856D-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= 3.37839067D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61810 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 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0.00000 -0.00000 -0.00000 2.09497 A64 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D2 3.08066 0.00000 0.00000 0.00000 0.00000 3.08067 D3 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 -0.00000 0.00000 0.00000 0.00000 3.13667 D5 -2.88439 0.00000 0.00000 0.00001 0.00001 -2.88438 D6 -0.78192 0.00000 0.00000 0.00001 0.00001 -0.78191 D7 1.29805 -0.00000 0.00000 0.00000 0.00000 1.29805 D8 0.00211 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0.00000 -0.00000 -0.00000 0.01007 D27 -3.07971 -0.00000 0.00000 -0.00001 -0.00001 -3.07971 D28 -0.00885 0.00000 0.00000 0.00000 0.00000 -0.00885 D29 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D30 1.14113 0.00000 0.00000 0.00000 0.00000 1.14113 D31 -0.97571 -0.00000 0.00000 -0.00000 -0.00000 -0.97571 D32 -3.02495 0.00000 0.00000 0.00000 0.00000 -3.02494 D33 -3.05045 -0.00000 0.00000 0.00000 0.00000 -3.05045 D34 1.11590 -0.00000 0.00000 -0.00000 -0.00000 1.11590 D35 -0.93335 0.00000 0.00000 0.00000 0.00000 -0.93334 D36 -0.96186 0.00000 0.00000 0.00000 0.00000 -0.96186 D37 -3.07870 -0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15525 0.00000 0.00000 0.00000 0.00000 1.15525 D39 -0.04213 0.00000 0.00000 0.00001 0.00001 -0.04212 D40 -3.12980 -0.00000 0.00000 0.00000 0.00000 -3.12979 D41 2.00240 0.00000 0.00000 0.00001 0.00001 2.00241 D42 -1.08526 -0.00000 0.00000 0.00001 0.00001 -1.08526 D43 -2.18298 0.00000 0.00000 0.00001 0.00001 -2.18297 D44 1.01254 0.00000 0.00000 0.00001 0.00001 1.01255 D45 0.11163 -0.00000 0.00000 -0.00001 -0.00001 0.11162 D46 -3.02598 0.00000 0.00000 -0.00001 -0.00001 -3.02599 D47 -1.93235 -0.00000 0.00000 -0.00002 -0.00002 -1.93237 D48 1.21322 -0.00000 0.00000 -0.00001 -0.00001 1.21321 D49 2.25178 -0.00000 0.00000 -0.00002 -0.00002 2.25176 D50 -0.88583 -0.00000 0.00000 -0.00001 -0.00001 -0.88584 D51 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D52 -0.02720 -0.00000 0.00000 -0.00000 -0.00000 -0.02720 D53 -0.02158 -0.00000 0.00000 0.00000 0.00000 -0.02158 D54 3.06263 0.00000 0.00000 0.00000 0.00000 3.06263 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D57 -3.03569 0.00000 0.00000 -0.00000 -0.00000 -3.03569 D58 0.06818 0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D60 -0.05230 0.00000 0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08322 -0.00000 0.00000 0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07761 0.00000 0.00000 0.00001 0.00001 0.07762 D72 -3.12272 0.00000 0.00000 0.00001 0.00001 -3.12271 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01494 0.00000 0.00000 0.00001 0.00001 0.01495 D75 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13522 D77 -3.13066 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D78 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D79 -3.08461 -0.00000 0.00000 -0.00003 -0.00003 -3.08464 D80 0.05729 -0.00000 0.00000 -0.00002 -0.00002 0.05727 D81 0.06750 -0.00000 0.00000 -0.00002 -0.00002 0.06747 D82 -3.07379 0.00000 0.00000 -0.00002 -0.00002 -3.07381 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00000 -0.00000 -3.13431 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13601 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000032 0.000004 NO Predicted change in Energy=-6.300538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190563 5.354167 7.722182 2 9 0 -0.344540 7.429238 1.436090 3 9 0 2.935153 10.161295 4.811867 4 8 0 2.705763 5.928616 5.037236 5 1 0 1.759428 5.737544 4.980962 6 7 0 5.192616 6.072519 1.650564 7 7 0 4.919234 8.139511 2.530338 8 7 0 4.746433 7.191427 3.479220 9 7 0 1.871147 7.726693 8.747188 10 7 0 -0.084954 9.145671 15.957153 11 6 0 5.184561 7.417913 1.456253 12 6 0 4.908874 5.969386 2.936605 13 6 0 4.399120 7.547554 4.832570 14 6 0 2.894346 7.321016 5.129449 15 6 0 2.003153 8.103148 4.109646 16 6 0 1.188483 7.401968 3.214681 17 6 0 0.434625 8.117167 2.295500 18 6 0 0.418939 9.513306 2.278948 19 6 0 1.253190 10.205703 3.141528 20 6 0 2.035452 9.495668 4.013361 21 6 0 2.541226 7.843405 6.467312 22 6 0 2.191490 7.121870 7.591936 23 6 0 1.765994 5.502243 9.344300 24 6 0 1.638472 6.848958 9.729026 25 6 0 1.271439 7.318932 11.074021 26 6 0 1.087553 6.426580 12.139296 27 6 0 0.738672 6.892000 13.397546 28 6 0 0.569110 8.267479 13.607046 29 6 0 0.752781 9.169274 12.548740 30 6 0 1.101059 8.693371 11.295459 31 6 0 0.208522 8.751647 14.903256 32 1 0 5.386020 7.880500 0.499291 33 1 0 4.813231 5.058806 3.509886 34 1 0 1.163148 6.319374 3.177399 35 1 0 -0.289612 10.011618 1.616980 36 1 0 2.550917 8.921256 6.593031 37 1 0 1.619742 4.619170 9.951729 38 1 0 1.218911 5.359191 11.999994 39 1 0 0.598474 6.196758 14.217773 40 1 0 0.621456 10.233086 12.713782 41 1 0 1.244310 9.382831 10.471214 42 1 0 4.654212 8.595576 4.973480 43 1 0 4.976287 6.932564 5.527157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088556 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952219 4.244876 0.000000 5 H 2.801275 4.455853 4.580446 0.967070 0.000000 6 N 6.811233 5.704979 5.639864 4.204128 4.794845 7 N 6.492998 5.423024 3.637246 4.008995 4.664694 8 N 5.283059 5.490806 3.725157 2.861195 3.645710 9 N 2.604140 7.645255 4.748278 4.206353 4.260711 10 N 9.347098 14.624460 11.591805 11.721012 11.640182 11 C 7.244649 5.529150 4.883250 4.602813 5.194108 12 C 5.538001 5.655182 4.998428 3.044341 3.761935 13 C 4.247179 5.835443 2.995876 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953834 15 C 4.543395 3.621287 2.365947 2.466308 2.532721 16 C 5.051258 2.348253 3.635347 2.791882 2.493197 17 C 6.337693 1.348677 4.094289 4.179107 3.824841 18 C 7.075725 2.374163 3.628623 5.068305 4.832615 19 C 6.737838 3.629053 2.370866 4.898689 4.858419 20 C 5.561604 4.071465 1.374820 3.771140 3.890493 21 C 2.809621 5.814841 2.875463 2.395538 2.693528 22 C 1.772495 6.664861 4.185680 2.866151 2.986674 23 C 1.683286 8.408773 6.604290 4.428968 4.369683 24 C 2.562544 8.546453 6.068889 4.898881 4.877908 25 C 3.992483 9.773090 7.075418 6.358698 6.313818 26 C 4.677350 10.845038 8.429291 7.301084 7.222737 27 C 6.056622 12.022413 9.445988 8.642472 8.556494 28 C 6.763735 12.233952 9.302681 9.136586 9.067896 29 C 6.318064 11.301453 8.099757 8.410630 8.370267 30 C 5.010551 10.044649 6.896062 7.027397 7.003088 31 C 8.187745 13.543235 10.547879 10.561442 10.485325 32 H 8.292373 5.824135 5.459586 5.620193 6.150594 33 H 4.970821 6.043359 5.590861 2.744228 3.456944 34 H 4.758388 2.556771 4.535619 2.447723 1.986684 35 H 8.069486 2.589290 4.541896 6.110754 5.812284 36 H 3.758851 6.099495 2.204059 3.376443 3.655303 37 H 2.415976 9.179924 7.672264 5.200609 5.096940 38 H 4.386777 10.877755 8.813334 7.142477 7.049973 39 H 6.740727 12.875547 10.471327 9.423100 9.320803 40 H 7.154161 11.661091 8.233990 9.044454 9.016727 41 H 4.968169 9.379470 5.957614 6.602693 6.610320 42 H 4.912398 6.233859 2.330827 3.303512 4.067945 43 H 3.881974 6.730135 3.886202 2.530457 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025385 0.000000 10 N 15.555562 14.364317 13.522580 7.604172 0.000000 11 C 1.359377 1.320894 2.082223 8.014474 15.525111 12 C 1.321002 2.207850 1.346924 6.788136 14.302510 13 C 3.595904 2.433352 1.441876 4.663365 12.100300 14 C 4.352405 3.394920 2.484004 3.781474 11.377380 15 C 4.510346 3.316484 2.958760 4.654669 12.075201 16 C 4.499664 3.864039 3.573977 5.583915 12.924115 17 C 5.218717 4.490809 4.566167 6.621204 13.710162 18 C 5.917929 4.712024 5.055589 6.865787 13.692420 19 C 5.901294 4.252362 4.626299 6.160421 12.928826 20 C 5.221920 3.514928 3.597812 5.056223 12.135600 21 C 5.776415 4.608944 3.770505 2.379173 9.932261 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441595 7.957901 6.792313 2.305598 7.773700 24 C 8.859817 8.015612 6.988332 1.337372 6.858181 25 C 10.282544 9.326000 8.353014 2.437226 5.387184 26 C 11.269002 10.485608 9.432354 3.716276 4.831590 27 C 12.589708 11.710234 10.701635 4.858502 3.508416 28 C 13.005849 11.900983 11.008213 5.060234 2.592687 29 C 12.168495 10.898996 10.105312 4.217058 3.509934 30 C 10.799709 9.576668 8.754324 2.832170 4.831417 31 C 14.410161 13.253475 12.390944 6.458484 1.162791 32 H 2.152122 2.100031 3.124719 8.966928 16.446207 33 H 2.151424 3.234423 2.133888 6.572885 13.986749 34 H 4.316107 4.223714 3.700203 5.788295 13.147921 35 H 6.750737 5.609909 6.064912 7.792922 14.367753 36 H 6.286641 4.767129 4.184306 2.555281 9.730620 37 H 9.153524 8.851920 7.634532 3.342278 7.711052 38 H 11.109000 10.540254 9.402345 4.075687 5.629973 39 H 13.381192 12.611081 11.554715 5.821314 3.491219 40 H 12.672829 11.249732 10.561451 4.855677 3.492985 41 H 10.215241 8.837897 8.121274 2.471433 5.649665 42 H 4.206836 2.499435 2.052548 4.768782 11.975115 43 H 3.976739 3.231238 2.076990 4.543251 11.802492 11 12 13 14 15 11 C 0.000000 12 C 2.089420 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198976 3.791067 2.563584 1.563955 0.000000 16 C 4.365886 3.996364 3.598187 2.565708 1.398679 17 C 4.873930 5.004287 4.741140 3.836059 2.398249 18 C 5.270546 5.757726 5.121232 4.365677 2.801738 19 C 5.105645 5.599322 4.452220 3.868675 2.433194 20 C 4.557714 4.674466 3.170675 2.590842 1.396218 21 C 5.681459 4.645815 2.492325 1.479007 2.432196 22 C 6.833208 5.512214 3.559345 2.568561 3.622806 23 C 8.807820 7.152236 5.610023 4.727165 5.850005 24 C 9.018716 7.589873 5.664318 4.791260 5.769179 25 C 10.383824 9.014974 6.985011 6.162124 7.046483 26 C 11.484583 9.975021 8.100081 7.294003 8.253756 27 C 12.752921 11.299252 9.337422 8.555256 9.451501 28 C 13.025587 11.746195 9.600974 8.841502 9.606461 29 C 12.072747 10.950139 8.687063 7.940293 8.597579 30 C 10.729016 9.580710 7.345682 6.566500 7.266227 31 C 14.400059 13.154277 10.974045 10.236584 10.960988 32 H 1.081826 3.133772 4.456695 5.287705 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186200 34 H 4.510088 3.769740 3.836604 2.794786 2.180950 35 H 6.059679 6.716048 6.196437 5.451088 3.887468 36 H 5.965116 5.257657 2.898644 2.195628 2.671432 37 H 9.628812 7.864696 6.519675 5.672651 6.812859 38 H 11.451428 9.804754 8.140924 7.338953 8.390586 39 H 13.615425 12.078741 10.215263 9.441007 10.381795 40 H 12.469125 11.495837 9.143103 8.436130 8.970890 41 H 10.032747 9.047153 6.716798 5.958872 6.533221 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764637 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434245 1.396326 0.000000 19 C 2.805436 2.397457 1.385436 0.000000 20 C 2.395585 2.722859 2.370995 1.369736 0.000000 21 C 3.550265 4.681530 4.983479 4.277888 3.001275 22 C 4.499426 5.668282 6.090053 5.495140 4.297146 23 C 6.443190 7.635179 8.235435 7.801275 6.666256 24 C 6.553244 7.636420 8.005603 7.403466 6.311220 25 C 7.860216 8.854370 9.104688 8.441459 7.427975 26 C 8.978325 10.009231 10.353810 9.760586 8.737771 27 C 10.205544 11.173580 11.427891 10.790331 9.824645 28 C 10.446721 11.313343 11.397387 10.665446 9.782504 29 C 9.509883 10.311987 10.280975 9.477354 8.637388 30 C 8.183785 9.042976 9.079376 8.294389 7.385508 31 C 11.806978 12.625735 12.649014 11.897220 11.067115 32 H 5.022116 5.272447 5.523145 5.428469 5.117007 33 H 4.326239 5.477271 6.377114 6.268982 5.258830 34 H 1.083531 2.130856 3.400333 3.887538 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378575 36 H 3.946861 4.857368 4.848419 3.904711 2.692647 37 H 7.301901 8.500489 9.179655 8.816039 7.695276 38 H 9.019733 10.119226 10.601668 10.097637 9.031251 39 H 11.084614 12.077061 12.392226 11.797605 10.820246 40 H 9.928225 10.632620 10.461589 9.593116 8.845365 41 H 7.522247 8.312628 8.234773 7.375737 6.507112 42 H 4.065630 5.020494 5.102966 4.185153 2.930852 43 H 4.462660 5.698560 6.162833 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381197 0.000000 23 C 3.789339 2.423844 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508250 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402551 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611468 7.815763 9.848598 10.014799 11.360900 33 H 4.654285 5.271896 6.597172 7.208429 8.652664 34 H 3.878826 4.603219 6.249944 6.590160 7.960370 35 H 6.020009 7.085662 9.179949 8.917691 9.956057 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835906 3.486980 1.081747 2.240960 2.944413 38 H 6.207287 4.846022 2.715230 2.748224 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074440 2.669591 2.150301 42 H 2.694811 3.884986 6.083961 5.895810 7.091514 43 H 2.764606 3.471921 5.188678 5.366908 6.681532 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493215 13.745543 13.970168 12.973707 11.643835 33 H 9.498326 10.850274 11.413184 10.727725 9.359778 34 H 8.962857 10.244973 10.626642 9.803692 8.458287 35 H 11.201259 12.229927 12.146650 11.013606 9.866342 36 H 6.255070 7.328270 7.317882 6.226177 4.926140 37 H 2.887110 4.220864 5.270230 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293041 9.444496 9.556891 8.540191 7.252716 43 H 7.687565 8.938794 9.299989 8.493733 7.168762 31 32 33 34 35 31 C 0.000000 32 H 15.331000 0.000000 33 H 12.831574 4.165781 0.000000 34 H 12.013450 5.238513 3.875911 0.000000 35 H 13.355178 6.164713 7.358834 4.263576 0.000000 36 H 8.635706 6.801077 5.435289 4.512453 5.832544 37 H 6.602009 10.685023 7.203402 6.999337 10.109014 38 H 4.578053 12.489515 9.224495 8.874866 11.477269 39 H 2.673838 14.627109 11.563648 11.055485 13.195523 40 H 2.675626 13.320267 11.360275 10.322459 11.136341 41 H 4.595024 10.901835 8.938371 7.911453 9.008094 42 H 10.880669 4.589689 3.830945 4.538119 6.141063 43 H 10.674824 5.132826 2.758068 4.520773 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214427 0.000000 39 H 8.328962 4.661641 2.450510 0.000000 40 H 6.550367 6.335737 4.961985 4.307490 0.000000 41 H 4.118322 4.806587 4.304357 4.960330 2.477900 42 H 2.674483 7.057108 8.464478 10.375947 8.880136 43 H 3.312612 6.016230 7.647940 9.758763 9.028043 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661468 1.782106 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): 0.3149039 0.0583593 0.0551951 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 2801.6002969248 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000033 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2904 229. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000379 -0.000000076 -0.000000070 2 9 -0.000001340 0.000000880 0.000000594 3 9 0.000000019 -0.000000227 -0.000000196 4 8 -0.000000797 -0.000000166 -0.000000202 5 1 -0.000000985 0.000000206 0.000000015 6 7 -0.000001621 -0.000000573 -0.000000844 7 7 -0.000000980 -0.000000653 -0.000000673 8 7 -0.000000860 -0.000000572 -0.000000593 9 7 0.000000507 0.000000118 0.000000080 10 7 0.000002605 0.000000233 0.000000666 11 6 -0.000001343 -0.000000436 -0.000000818 12 6 -0.000001487 -0.000000463 -0.000000662 13 6 -0.000000562 -0.000000553 -0.000000594 14 6 -0.000000549 0.000000112 -0.000000242 15 6 -0.000000568 0.000000148 0.000000102 16 6 -0.000000923 0.000000442 0.000000254 17 6 -0.000001047 0.000000692 0.000000369 18 6 -0.000000540 0.000000745 0.000000579 19 6 -0.000000232 -0.000000060 0.000000412 20 6 -0.000000155 0.000000452 0.000000099 21 6 -0.000000016 -0.000000124 -0.000000261 22 6 0.000000003 -0.000000060 0.000000023 23 6 0.000000051 -0.000000003 -0.000000005 24 6 0.000000414 -0.000000104 0.000000279 25 6 0.000000957 0.000000115 0.000000165 26 6 0.000000969 0.000000042 0.000000234 27 6 0.000001368 0.000000360 0.000000409 28 6 0.000001799 0.000000157 0.000000501 29 6 0.000001733 0.000000020 0.000000598 30 6 0.000001345 0.000000084 0.000000317 31 6 0.000002333 0.000000056 0.000000203 32 1 -0.000001468 -0.000000577 -0.000000800 33 1 -0.000001480 -0.000000543 -0.000000725 34 1 -0.000001252 0.000000392 0.000000188 35 1 -0.000000681 0.000000826 0.000000684 36 1 0.000000269 -0.000000027 -0.000000017 37 1 0.000000010 -0.000000015 0.000000035 38 1 0.000000700 0.000000010 0.000000129 39 1 0.000001458 0.000000112 0.000000294 40 1 0.000002098 0.000000131 0.000000457 41 1 0.000001327 0.000000107 0.000000257 42 1 -0.000000199 -0.000000540 -0.000000559 43 1 -0.000000501 -0.000000668 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000064 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= 4.27D-11 DEPred=-6.30D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00278 0.00509 0.00583 0.00868 Eigenvalues --- 0.01145 0.01480 0.01520 0.01694 0.01784 Eigenvalues --- 0.01792 0.01832 0.01940 0.02017 0.02064 Eigenvalues --- 0.02072 0.02124 0.02131 0.02137 0.02170 Eigenvalues --- 0.02174 0.02178 0.02200 0.02206 0.02233 Eigenvalues --- 0.02322 0.02373 0.02413 0.02478 0.02515 Eigenvalues --- 0.02529 0.03930 0.04685 0.04923 0.05459 Eigenvalues --- 0.05604 0.06212 0.06644 0.07035 0.07307 Eigenvalues --- 0.07537 0.08459 0.09366 0.11488 0.12724 Eigenvalues --- 0.14731 0.15675 0.15829 0.15903 0.15947 Eigenvalues --- 0.16001 0.16006 0.16016 0.16036 0.16080 Eigenvalues --- 0.16203 0.16345 0.18618 0.20891 0.22022 Eigenvalues --- 0.22587 0.22892 0.23067 0.23578 0.23749 Eigenvalues --- 0.23920 0.24153 0.24196 0.24755 0.25028 Eigenvalues --- 0.25127 0.25328 0.25399 0.25815 0.26231 Eigenvalues --- 0.27381 0.28380 0.31618 0.33180 0.34310 Eigenvalues --- 0.34377 0.34756 0.34984 0.35238 0.35323 Eigenvalues --- 0.35357 0.35397 0.35445 0.35561 0.35813 Eigenvalues --- 0.35864 0.36001 0.36419 0.36760 0.39723 Eigenvalues --- 0.40249 0.40532 0.41117 0.41800 0.42385 Eigenvalues --- 0.42895 0.43636 0.44820 0.45568 0.45777 Eigenvalues --- 0.46440 0.46555 0.46764 0.47257 0.48413 Eigenvalues --- 0.49331 0.50268 0.51488 0.51698 0.52170 Eigenvalues --- 0.53522 0.54042 0.54242 0.56165 0.57809 Eigenvalues --- 0.59734 0.65563 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.10571097D-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: 0.20109 0.79891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 -0.00000 0.00000 3.34953 R2 3.18095 0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 -0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 0.00000 2.72475 R13 2.53747 0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61810 -0.00000 -0.00000 0.00000 0.00000 2.61810 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 0.00000 -0.00000 2.58843 R31 2.61008 0.00000 0.00000 -0.00000 0.00000 2.61008 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65768 0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 0.00000 -0.00000 0.00000 2.04421 R35 2.78027 -0.00000 -0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 0.00000 -0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 -0.00000 0.00000 1.95781 A16 1.87870 -0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 -0.00000 -0.00000 0.00000 0.00000 1.92151 A19 1.88465 -0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 -0.00000 0.00000 -0.00000 1.83581 A22 1.95573 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 -0.00001 0.00000 -0.00000 2.00241 D42 -1.08526 0.00000 -0.00000 0.00000 -0.00000 -1.08526 D43 -2.18297 -0.00000 -0.00001 0.00001 -0.00000 -2.18297 D44 1.01255 -0.00000 -0.00001 0.00000 -0.00000 1.01255 D45 0.11162 0.00000 0.00001 -0.00001 0.00000 0.11162 D46 -3.02599 -0.00000 0.00001 -0.00000 0.00000 -3.02599 D47 -1.93237 0.00000 0.00001 -0.00001 0.00000 -1.93236 D48 1.21321 0.00000 0.00001 -0.00001 0.00000 1.21322 D49 2.25176 0.00000 0.00001 -0.00001 0.00000 2.25176 D50 -0.88584 0.00000 0.00001 -0.00001 0.00000 -0.88584 D51 -3.11141 0.00000 0.00000 -0.00000 0.00000 -3.11141 D52 -0.02720 0.00000 0.00000 -0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 -0.00000 -0.00000 -0.00000 -0.02158 D54 3.06263 -0.00000 -0.00000 0.00000 -0.00000 3.06263 D55 0.05296 -0.00000 -0.00000 0.00000 0.00000 0.05296 D56 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D57 -3.03569 0.00000 0.00000 0.00000 0.00000 -3.03569 D58 0.06818 0.00000 0.00000 0.00000 0.00000 0.06818 D59 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 0.00000 0.00000 0.08323 D65 0.08243 0.00000 -0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 -0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 -0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 -0.00000 0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07762 -0.00000 -0.00001 0.00000 -0.00000 0.07761 D72 -3.12271 -0.00000 -0.00001 0.00001 -0.00000 -3.12272 D73 -3.06791 0.00000 -0.00000 0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00359 0.00000 0.00000 -0.00000 0.00000 0.00359 D76 3.13522 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 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.723333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190548 5.354168 7.722179 2 9 0 -0.344529 7.429249 1.436072 3 9 0 2.935154 10.161295 4.811868 4 8 0 2.705752 5.928618 5.037234 5 1 0 1.759416 5.737549 4.980956 6 7 0 5.192621 6.072512 1.650573 7 7 0 4.919239 8.139505 2.530345 8 7 0 4.746432 7.191422 3.479227 9 7 0 1.871139 7.726694 8.747187 10 7 0 -0.084936 9.145667 15.957161 11 6 0 5.184569 7.417906 1.456261 12 6 0 4.908872 5.969380 2.936613 13 6 0 4.399114 7.547550 4.832575 14 6 0 2.894338 7.321017 5.129448 15 6 0 2.003151 8.103152 4.109642 16 6 0 1.188485 7.401973 3.214672 17 6 0 0.434632 8.117175 2.295488 18 6 0 0.418949 9.513314 2.278938 19 6 0 1.253197 10.205709 3.141523 20 6 0 2.035455 9.495672 4.013358 21 6 0 2.541215 7.843406 6.467310 22 6 0 2.191478 7.121871 7.591934 23 6 0 1.765983 5.502243 9.344298 24 6 0 1.638464 6.848959 9.729025 25 6 0 1.271437 7.318932 11.074022 26 6 0 1.087581 6.426581 12.139303 27 6 0 0.738705 6.892001 13.397554 28 6 0 0.569118 8.267476 13.607050 29 6 0 0.752758 9.169271 12.548738 30 6 0 1.101031 8.693369 11.295455 31 6 0 0.208536 8.751644 14.903261 32 1 0 5.386033 7.880492 0.499300 33 1 0 4.813224 5.058800 3.509894 34 1 0 1.163148 6.319380 3.177389 35 1 0 -0.289598 10.011628 1.616967 36 1 0 2.550909 8.921257 6.593030 37 1 0 1.619728 4.619171 9.951726 38 1 0 1.218962 5.359195 12.000005 39 1 0 0.598532 6.196759 14.217787 40 1 0 0.621414 10.233081 12.713775 41 1 0 1.244260 9.382828 10.471205 42 1 0 4.654208 8.595572 4.973486 43 1 0 4.976276 6.932559 5.527165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668581 5.442095 0.000000 4 O 2.793627 4.952219 4.244876 0.000000 5 H 2.801278 4.455854 4.580446 0.967070 0.000000 6 N 6.811230 5.704978 5.639866 4.204129 4.794845 7 N 6.492996 5.423020 3.637249 4.008995 4.664693 8 N 5.283056 5.490803 3.725159 2.861195 3.645710 9 N 2.604140 7.645264 4.748278 4.206353 4.260713 10 N 9.347097 14.624482 11.591807 11.721013 11.640188 11 C 7.244647 5.529147 4.883253 4.602813 5.194107 12 C 5.537997 5.655180 4.998430 3.044341 3.761936 13 C 4.247176 5.835441 2.995876 2.351660 3.204080 14 C 3.329575 4.913553 2.858269 1.408135 1.953834 15 C 4.543396 3.621287 2.365947 2.466308 2.532720 16 C 5.051262 2.348253 3.635346 2.791882 2.493197 17 C 6.337698 1.348677 4.094289 4.179107 3.824841 18 C 7.075728 2.374163 3.628623 5.068305 4.832614 19 C 6.737840 3.629053 2.370866 4.898688 4.858418 20 C 5.561605 4.071465 1.374820 3.771140 3.890492 21 C 2.809621 5.814843 2.875463 2.395538 2.693528 22 C 1.772495 6.664867 4.185680 2.866151 2.986676 23 C 1.683286 8.408784 6.604290 4.428968 4.369687 24 C 2.562544 8.546465 6.068889 4.898881 4.877912 25 C 3.992482 9.773105 7.075419 6.358698 6.313822 26 C 4.677349 10.845065 8.429289 7.301084 7.222746 27 C 6.056622 12.022441 9.445987 8.642472 8.556503 28 C 6.763735 12.233972 9.302682 9.136586 9.067901 29 C 6.318063 11.301462 8.099760 8.410630 8.370269 30 C 5.010550 10.044654 6.896065 7.027397 7.003088 31 C 8.187745 13.543256 10.547880 10.561442 10.485330 32 H 8.292371 5.824132 5.459590 5.620194 6.150594 33 H 4.970816 6.043358 5.590862 2.744229 3.456944 34 H 4.758392 2.556771 4.535619 2.447723 1.986685 35 H 8.069489 2.589290 4.541896 6.110754 5.812283 36 H 3.758851 6.099496 2.204059 3.376443 3.655303 37 H 2.415976 9.179935 7.672264 5.200609 5.096944 38 H 4.386776 10.877789 8.813330 7.142476 7.049985 39 H 6.740727 12.875582 10.471325 9.423100 9.320814 40 H 7.154160 11.661094 8.233996 9.044454 9.016726 41 H 4.968169 9.379464 5.957619 6.602693 6.610316 42 H 4.912396 6.233857 2.330828 3.303512 4.067945 43 H 3.881969 6.730134 3.886202 2.530457 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936170 6.025382 0.000000 10 N 15.555556 14.364314 13.522575 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525107 12 C 1.321002 2.207850 1.346924 6.788133 14.302503 13 C 3.595904 2.433352 1.441876 4.663362 12.100293 14 C 4.352406 3.394920 2.484004 3.781474 11.377380 15 C 4.510347 3.316484 2.958760 4.654672 12.075208 16 C 4.499664 3.864037 3.573976 5.583922 12.924128 17 C 5.218718 4.490807 4.566166 6.621212 13.710180 18 C 5.917931 4.712024 5.055590 6.865793 13.692437 19 C 5.901297 4.252364 4.626301 6.160425 12.928838 20 C 5.221923 3.514929 3.597813 5.056226 12.135608 21 C 5.776415 4.608944 3.770505 2.379173 9.932261 22 C 6.738529 5.839173 4.842209 1.342773 8.902518 23 C 8.441591 7.957897 6.792309 2.305598 7.773699 24 C 8.859813 8.015609 6.988328 1.337372 6.858181 25 C 10.282540 9.325997 8.353009 2.437226 5.387184 26 C 11.268991 10.485599 9.432343 3.716276 4.831590 27 C 12.589698 11.710225 10.701624 4.858501 3.508416 28 C 13.005844 11.900980 11.008208 5.060234 2.592687 29 C 12.168496 10.898999 10.105313 4.217059 3.509934 30 C 10.799710 9.576671 8.754326 2.832171 4.831417 31 C 14.410156 13.253471 12.390939 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446204 33 H 2.151424 3.234423 2.133887 6.572881 13.986740 34 H 4.316105 4.223712 3.700201 5.788302 13.147934 35 H 6.750740 5.609910 6.064913 7.792929 14.367773 36 H 6.286642 4.767130 4.184306 2.555281 9.730621 37 H 9.153519 8.851916 7.634527 3.342278 7.711050 38 H 11.108984 10.540239 9.402328 4.075686 5.629974 39 H 13.381179 12.611069 11.554700 5.821313 3.491219 40 H 12.672834 11.249739 10.561456 4.855678 3.492985 41 H 10.215248 8.837906 8.121282 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768779 11.975108 43 H 3.976738 3.231238 2.076990 4.543245 11.802480 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198978 3.791068 2.563584 1.563955 0.000000 16 C 4.365886 3.996364 3.598186 2.565708 1.398679 17 C 4.873929 5.004287 4.741139 3.836059 2.398250 18 C 5.270548 5.757727 5.121231 4.365676 2.801738 19 C 5.105648 5.599325 4.452220 3.868674 2.433194 20 C 4.557717 4.674467 3.170675 2.590842 1.396219 21 C 5.681460 4.645815 2.492324 1.479007 2.432197 22 C 6.833207 5.512212 3.559343 2.568561 3.622808 23 C 8.807816 7.152231 5.610018 4.727164 5.850008 24 C 9.018714 7.589868 5.664313 4.791260 5.769183 25 C 10.383821 9.014968 6.985005 6.162124 7.046488 26 C 11.484574 9.975009 8.100068 7.294001 8.253764 27 C 12.752913 11.299240 9.337409 8.555255 9.451509 28 C 13.025584 11.746188 9.600968 8.841502 9.606467 29 C 12.072749 10.950139 8.687063 7.940294 8.597583 30 C 10.729018 9.580711 7.345684 6.566502 7.266230 31 C 14.400055 13.154271 10.974038 10.236584 10.960995 32 H 1.081826 3.133772 4.456695 5.287706 4.952579 33 H 3.149712 1.080257 2.848657 3.379748 4.186201 34 H 4.510086 3.769738 3.836603 2.794786 2.180950 35 H 6.059681 6.716050 6.196437 5.451088 3.887468 36 H 5.965118 5.257657 2.898644 2.195629 2.671432 37 H 9.628808 7.864690 6.519671 5.672651 6.812862 38 H 11.451414 9.804736 8.140905 7.338950 8.390595 39 H 13.615413 12.078726 10.215247 9.441005 10.381805 40 H 12.469131 11.495841 9.143108 8.436132 8.970893 41 H 10.032755 9.047159 6.716807 5.958875 6.533221 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805436 2.397457 1.385436 0.000000 20 C 2.395585 2.722859 2.370995 1.369736 0.000000 21 C 3.550267 4.681532 4.983480 4.277888 3.001276 22 C 4.499430 5.668287 6.090057 5.495142 4.297147 23 C 6.443197 7.635187 8.235442 7.801279 6.666259 24 C 6.553251 7.636429 8.005611 7.403472 6.311223 25 C 7.860226 8.854382 9.104699 8.441466 7.427980 26 C 8.978341 10.009252 10.353830 9.760598 8.737778 27 C 10.205560 11.173602 11.427911 10.790345 9.824653 28 C 10.446732 11.313359 11.397402 10.665456 9.782511 29 C 9.509888 10.311995 10.280982 9.477359 8.637393 30 C 8.183789 9.042980 9.079379 8.294392 7.385511 31 C 11.806990 12.625752 12.649030 11.897231 11.067123 32 H 5.022115 5.272446 5.523147 5.428473 5.117010 33 H 4.326240 5.477271 6.377116 6.268984 5.258831 34 H 1.083531 2.130856 3.400333 3.887537 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378575 36 H 3.946862 4.857369 4.848420 3.904711 2.692647 37 H 7.301908 8.500498 9.179662 8.816044 7.695278 38 H 9.019753 10.119252 10.601692 10.097652 9.031258 39 H 11.084634 12.077088 12.392251 11.797622 10.820255 40 H 9.928227 10.632622 10.461591 9.593118 8.845368 41 H 7.522244 8.312624 8.234768 7.375734 6.507112 42 H 4.065629 5.020494 5.102966 4.185153 2.930853 43 H 4.462660 5.698559 6.162833 5.501465 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381197 0.000000 23 C 3.789338 2.423844 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223745 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799521 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815763 9.848595 10.014798 11.360898 33 H 4.654284 5.271894 6.597165 7.208423 8.652657 34 H 3.878828 4.603223 6.249951 6.590168 7.960379 35 H 6.020010 7.085666 9.179956 8.917701 9.956069 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835906 3.486980 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715230 2.748223 2.168125 39 H 8.158146 6.877153 5.059267 4.653579 3.405192 40 H 6.958054 6.194997 5.919818 4.625517 3.406404 41 H 4.481416 3.781448 4.074439 2.669592 2.150301 42 H 2.694811 3.884984 6.083957 5.895806 7.091509 43 H 2.764605 3.471917 5.188669 5.366899 6.681522 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493207 13.745536 13.970166 12.973710 11.643839 33 H 9.498312 10.850261 11.413176 10.727723 9.359777 34 H 8.962874 10.244990 10.626654 9.803697 8.458290 35 H 11.201282 12.229951 12.146667 11.013613 9.866346 36 H 6.255069 7.328269 7.317882 6.226180 4.926143 37 H 2.887110 4.220863 5.270228 5.310321 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293027 9.444483 9.556884 8.540193 7.252719 43 H 7.687544 8.938774 9.299978 8.493731 7.168762 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831565 4.165781 0.000000 34 H 12.013462 5.238511 3.875910 0.000000 35 H 13.355198 6.164715 7.358836 4.263576 0.000000 36 H 8.635707 6.801079 5.435289 4.512454 5.832545 37 H 6.602007 10.685020 7.203395 6.999345 10.109022 38 H 4.578053 12.489502 9.224475 8.874887 11.477297 39 H 2.673838 14.627098 11.563630 11.055506 13.195554 40 H 2.675626 13.320274 11.360276 10.322461 11.136343 41 H 4.595024 10.901844 8.938376 7.911450 9.008087 42 H 10.880662 4.589689 3.830945 4.538118 6.141063 43 H 10.674812 5.132826 2.758067 4.520772 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550371 6.335735 4.961985 4.307489 0.000000 41 H 4.118328 4.806585 4.304357 4.960330 2.477900 42 H 2.674484 7.057104 8.464457 10.375930 8.880144 43 H 3.312612 6.016222 7.647911 9.758737 9.028048 41 42 43 41 H 0.000000 42 H 6.517088 0.000000 43 H 6.661479 1.782106 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): 0.3149041 0.0583592 0.0551951 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 2801.6001556546 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000026 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3008 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2451 2229. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000342 -0.000000081 -0.000000209 2 9 -0.000001363 0.000000897 0.000000643 3 9 0.000000076 -0.000000155 -0.000000151 4 8 -0.000000827 -0.000000095 -0.000000203 5 1 -0.000000985 0.000000179 0.000000035 6 7 -0.000001677 -0.000000551 -0.000000798 7 7 -0.000000943 -0.000000551 -0.000000604 8 7 -0.000000925 -0.000000481 -0.000000618 9 7 0.000000477 0.000000129 0.000000122 10 7 0.000002606 0.000000211 0.000000607 11 6 -0.000001371 -0.000000601 -0.000000746 12 6 -0.000001398 -0.000000522 -0.000000768 13 6 -0.000000443 -0.000000501 -0.000000646 14 6 -0.000000524 -0.000000094 -0.000000258 15 6 -0.000000656 0.000000298 -0.000000086 16 6 -0.000000970 0.000000373 0.000000241 17 6 -0.000000952 0.000000683 0.000000452 18 6 -0.000000539 0.000000859 0.000000609 19 6 -0.000000264 -0.000000230 0.000000324 20 6 -0.000000234 0.000000413 0.000000101 21 6 0.000000005 -0.000000033 -0.000000148 22 6 0.000000022 -0.000000122 0.000000001 23 6 0.000000014 -0.000000044 0.000000128 24 6 0.000000498 -0.000000022 0.000000118 25 6 0.000000938 0.000000072 0.000000229 26 6 0.000000957 0.000000054 0.000000288 27 6 0.000001398 0.000000109 0.000000305 28 6 0.000001804 0.000000152 0.000000446 29 6 0.000001792 0.000000109 0.000000412 30 6 0.000001346 0.000000149 0.000000323 31 6 0.000002266 0.000000165 0.000000485 32 1 -0.000001490 -0.000000566 -0.000000768 33 1 -0.000001472 -0.000000559 -0.000000749 34 1 -0.000001222 0.000000410 0.000000182 35 1 -0.000000645 0.000000830 0.000000708 36 1 0.000000260 -0.000000031 -0.000000027 37 1 -0.000000012 -0.000000019 0.000000044 38 1 0.000000672 0.000000023 0.000000132 39 1 0.000001427 0.000000109 0.000000317 40 1 0.000002102 0.000000166 0.000000481 41 1 0.000001342 0.000000093 0.000000290 42 1 -0.000000235 -0.000000546 -0.000000550 43 1 -0.000000515 -0.000000675 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000050 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= -6.59D-11 DEPred=-8.72D-12 R= 7.56D+00 Trust test= 7.56D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00325 0.00517 0.00647 0.00876 Eigenvalues --- 0.01141 0.01489 0.01530 0.01693 0.01779 Eigenvalues --- 0.01792 0.01838 0.01902 0.02029 0.02064 Eigenvalues --- 0.02080 0.02103 0.02128 0.02133 0.02172 Eigenvalues --- 0.02176 0.02180 0.02200 0.02207 0.02234 Eigenvalues --- 0.02325 0.02374 0.02412 0.02474 0.02512 Eigenvalues --- 0.02515 0.03950 0.04685 0.04953 0.05425 Eigenvalues --- 0.05597 0.06239 0.06649 0.07152 0.07310 Eigenvalues --- 0.07547 0.08458 0.09362 0.11488 0.12708 Eigenvalues --- 0.14820 0.15687 0.15835 0.15906 0.15947 Eigenvalues --- 0.16002 0.16006 0.16015 0.16036 0.16085 Eigenvalues --- 0.16191 0.16357 0.18708 0.20866 0.22015 Eigenvalues --- 0.22561 0.22871 0.23064 0.23568 0.23753 Eigenvalues --- 0.23945 0.24157 0.24235 0.24747 0.25016 Eigenvalues --- 0.25124 0.25337 0.25404 0.25814 0.26218 Eigenvalues --- 0.27397 0.28367 0.31625 0.33329 0.34300 Eigenvalues --- 0.34374 0.34742 0.34984 0.35235 0.35323 Eigenvalues --- 0.35353 0.35385 0.35445 0.35565 0.35814 Eigenvalues --- 0.35860 0.36027 0.36413 0.36658 0.39807 Eigenvalues --- 0.40254 0.40392 0.41245 0.41771 0.42396 Eigenvalues --- 0.42931 0.43813 0.44830 0.45575 0.45739 Eigenvalues --- 0.46452 0.46551 0.46748 0.47233 0.48444 Eigenvalues --- 0.49276 0.50368 0.51399 0.51724 0.52177 Eigenvalues --- 0.53507 0.54033 0.54225 0.56130 0.57787 Eigenvalues --- 0.59761 0.65939 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.02171880D-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: 0.68695 0.31305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61810 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61008 0.00000 -0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65768 0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95781 0.00000 -0.00000 0.00000 0.00000 1.95781 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 -0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 0.00000 -0.00000 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0.00000 2.10957 A60 2.06868 0.00000 -0.00000 0.00000 -0.00000 2.06868 A61 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09713 0.00000 -0.00000 0.00000 -0.00000 2.09713 A65 2.09242 -0.00000 0.00000 -0.00000 0.00000 2.09242 A66 2.09364 -0.00000 0.00000 -0.00000 0.00000 2.09364 A67 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 0.00000 -0.00000 0.00000 0.00000 2.09443 A69 2.10038 -0.00000 -0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 -0.00000 0.00000 -0.00000 0.00000 2.10610 A71 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A73 3.14189 0.00000 -0.00000 0.00000 0.00000 3.14189 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 0.00000 -0.00000 -0.00000 -0.00677 D2 3.08067 0.00000 0.00000 -0.00000 -0.00000 3.08066 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 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0.00000 3.13523 D77 -3.13066 -0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D78 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D79 -3.08461 -0.00000 -0.00001 -0.00000 -0.00001 -3.08462 D80 0.05729 -0.00000 -0.00001 -0.00000 -0.00001 0.05728 D81 0.06750 -0.00000 -0.00001 -0.00000 -0.00001 0.06749 D82 -3.07378 -0.00000 -0.00001 -0.00000 -0.00001 -3.07379 D83 -3.13888 0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 -0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 -0.00000 0.00000 -0.00000 -3.13431 D87 3.13911 0.00000 -0.00000 0.00000 0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D93 3.13601 -0.00000 0.00000 -0.00000 0.00000 3.13601 D94 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 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 0.000011 0.000004 NO Predicted change in Energy=-2.200876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190545 5.354168 7.722179 2 9 0 -0.344512 7.429244 1.436046 3 9 0 2.935137 10.161298 4.811870 4 8 0 2.705742 5.928619 5.037233 5 1 0 1.759407 5.737549 4.980956 6 7 0 5.192626 6.072514 1.650583 7 7 0 4.919240 8.139507 2.530353 8 7 0 4.746428 7.191425 3.479234 9 7 0 1.871129 7.726693 8.747188 10 7 0 -0.084918 9.145667 15.957168 11 6 0 5.184576 7.417908 1.456270 12 6 0 4.908871 5.969382 2.936621 13 6 0 4.399104 7.547553 4.832580 14 6 0 2.894327 7.321019 5.129447 15 6 0 2.003145 8.103152 4.109635 16 6 0 1.188488 7.401973 3.214659 17 6 0 0.434641 8.117172 2.295469 18 6 0 0.418955 9.513311 2.278918 19 6 0 1.253195 10.205706 3.141510 20 6 0 2.035446 9.495672 4.013352 21 6 0 2.541200 7.843407 6.467309 22 6 0 2.191468 7.121871 7.591934 23 6 0 1.765984 5.502242 9.344300 24 6 0 1.638461 6.848957 9.729027 25 6 0 1.271437 7.318930 11.074025 26 6 0 1.087579 6.426579 12.139305 27 6 0 0.738707 6.891999 13.397558 28 6 0 0.569127 8.267475 13.607055 29 6 0 0.752771 9.169270 12.548744 30 6 0 1.101039 8.693368 11.295460 31 6 0 0.208550 8.751643 14.903268 32 1 0 5.386045 7.880494 0.499310 33 1 0 4.813220 5.058803 3.509902 34 1 0 1.163154 6.319379 3.177376 35 1 0 -0.289586 10.011624 1.616940 36 1 0 2.550888 8.921258 6.593028 37 1 0 1.619736 4.619169 9.951730 38 1 0 1.218953 5.359192 12.000006 39 1 0 0.598532 6.196757 14.217789 40 1 0 0.621433 10.233081 12.713783 41 1 0 1.244270 9.382827 10.471211 42 1 0 4.654197 8.595575 4.973492 43 1 0 4.976263 6.932562 5.527174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088577 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801279 4.455860 4.580446 0.967070 0.000000 6 N 6.811226 5.704966 5.639871 4.204129 4.794850 7 N 6.492993 5.423013 3.637255 4.008996 4.664698 8 N 5.283052 5.490796 3.725163 2.861195 3.645712 9 N 2.604140 7.645281 4.748278 4.206354 4.260713 10 N 9.347098 14.624516 11.591804 11.721013 11.640190 11 C 7.244644 5.529137 4.883258 4.602814 5.194112 12 C 5.537992 5.655170 4.998434 3.044341 3.761938 13 C 4.247170 5.835438 2.995880 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543403 3.621287 2.365947 2.466308 2.532723 16 C 5.051273 2.348253 3.635346 2.791882 2.493202 17 C 6.337711 1.348677 4.094289 4.179107 3.824846 18 C 7.075741 2.374163 3.628623 5.068305 4.832619 19 C 6.737847 3.629052 2.370866 4.898687 4.858420 20 C 5.561611 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814849 2.875462 2.395538 2.693526 22 C 1.772496 6.664880 4.185680 2.866151 2.986675 23 C 1.683287 8.408805 6.604290 4.428969 4.369689 24 C 2.562544 8.546487 6.068888 4.898882 4.877913 25 C 3.992483 9.773131 7.075418 6.358699 6.313823 26 C 4.677350 10.845089 8.429289 7.301085 7.222747 27 C 6.056623 12.022468 9.445986 8.642474 8.556504 28 C 6.763735 12.234003 9.302680 9.136587 9.067903 29 C 6.318063 11.301494 8.099757 8.410631 8.370271 30 C 5.010550 10.044683 6.896063 7.027397 7.003090 31 C 8.187745 13.543289 10.547878 10.561443 10.485332 32 H 8.292369 5.824121 5.459596 5.620194 6.150599 33 H 4.970809 6.043348 5.590865 2.744227 3.456945 34 H 4.758403 2.556772 4.535618 2.447721 1.986692 35 H 8.069504 2.589290 4.541896 6.110754 5.812288 36 H 3.758852 6.099501 2.204058 3.376443 3.655301 37 H 2.415976 9.179959 7.672264 5.200610 5.096947 38 H 4.386777 10.877811 8.813331 7.142478 7.049986 39 H 6.740728 12.875609 10.471324 9.423102 9.320815 40 H 7.154161 11.661128 8.233992 9.044454 9.016729 41 H 4.968169 9.379494 5.957616 6.602694 6.610318 42 H 4.912391 6.233854 2.330832 3.303512 4.067945 43 H 3.881959 6.730131 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025379 0.000000 10 N 15.555549 14.364307 13.522566 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525101 12 C 1.321002 2.207850 1.346924 6.788130 14.302495 13 C 3.595904 2.433352 1.441876 4.663357 12.100284 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510346 3.316484 2.958759 4.654680 12.075218 16 C 4.499657 3.864032 3.573971 5.583934 12.924147 17 C 5.218709 4.490802 4.566160 6.621227 13.710207 18 C 5.917924 4.712020 5.055586 6.865809 13.692465 19 C 5.901293 4.252362 4.626298 6.160436 12.928856 20 C 5.221922 3.514931 3.597814 5.056232 12.135616 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738527 5.839171 4.842206 1.342773 8.902518 23 C 8.441586 7.957893 6.792303 2.305598 7.773699 24 C 8.859809 8.015606 6.988323 1.337372 6.858181 25 C 10.282535 9.325993 8.353003 2.437226 5.387184 26 C 11.268987 10.485595 9.432338 3.716276 4.831590 27 C 12.589693 11.710221 10.701618 4.858501 3.508416 28 C 13.005838 11.900974 11.008201 5.060234 2.592687 29 C 12.168489 10.898992 10.105305 4.217059 3.509933 30 C 10.799704 9.576666 8.754318 2.832171 4.831417 31 C 14.410149 13.253465 12.390931 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446199 33 H 2.151424 3.234423 2.133888 6.572876 13.986731 34 H 4.316096 4.223706 3.700194 5.788313 13.147953 35 H 6.750731 5.609904 6.064908 7.792947 14.367808 36 H 6.286644 4.767133 4.184308 2.555281 9.730619 37 H 9.153513 8.851912 7.634520 3.342279 7.711051 38 H 11.108981 10.540237 9.402324 4.075686 5.629974 39 H 13.381174 12.611065 11.554695 5.821313 3.491219 40 H 12.672826 11.249731 10.561447 4.855677 3.492985 41 H 10.215242 8.837900 8.121274 2.471434 5.649665 42 H 4.206836 2.499435 2.052548 4.768774 11.975097 43 H 3.976739 3.231238 2.076990 4.543236 11.802465 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365880 3.996357 3.598183 2.565707 1.398679 17 C 4.873921 5.004279 4.741136 3.836059 2.398250 18 C 5.270542 5.757721 5.121229 4.365677 2.801738 19 C 5.105645 5.599321 4.452218 3.868673 2.433193 20 C 4.557718 4.674467 3.170675 2.590842 1.396218 21 C 5.681461 4.645815 2.492323 1.479007 2.432200 22 C 6.833206 5.512209 3.559339 2.568562 3.622814 23 C 8.807813 7.152224 5.610012 4.727165 5.850017 24 C 9.018711 7.589863 5.664307 4.791260 5.769191 25 C 10.383817 9.014962 6.984998 6.162124 7.046497 26 C 11.484570 9.975004 8.100062 7.294002 8.253772 27 C 12.752908 11.299234 9.337403 8.555256 9.451518 28 C 13.025579 11.746181 9.600959 8.841502 9.606477 29 C 12.072744 10.950131 8.687053 7.940293 8.597593 30 C 10.729013 9.580703 7.345675 6.566501 7.266239 31 C 14.400049 13.154263 10.974030 10.236584 10.961005 32 H 1.081826 3.133772 4.456695 5.287707 4.952579 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510078 3.769729 3.836598 2.794785 2.180949 35 H 6.059672 6.716043 6.196435 5.451088 3.887468 36 H 5.965120 5.257658 2.898645 2.195629 2.671434 37 H 9.628804 7.864683 6.519663 5.672652 6.812871 38 H 11.451412 9.804732 8.140901 7.338952 8.390603 39 H 13.615410 12.078720 10.215241 9.441006 10.381814 40 H 12.469125 11.495832 9.143097 8.436131 8.970902 41 H 10.032750 9.047151 6.716797 5.958874 6.533231 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154889 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550271 4.681537 4.983485 4.277891 3.001278 22 C 4.499440 5.668298 6.090068 5.495149 4.297152 23 C 6.443212 7.635205 8.235460 7.801291 6.666266 24 C 6.553266 7.636448 8.005630 7.403484 6.311231 25 C 7.860242 8.854404 9.104721 8.441481 7.427988 26 C 8.978356 10.009273 10.353850 9.760612 8.737785 27 C 10.205577 11.173624 11.427934 10.790360 9.824661 28 C 10.446750 11.313384 11.397428 10.665473 9.782520 29 C 9.509907 10.312021 10.281009 9.477377 8.637402 30 C 8.183807 9.043005 9.079405 8.294409 7.385520 31 C 11.807009 12.625778 12.649057 11.897249 11.067131 32 H 5.022110 5.272439 5.523141 5.428470 5.117011 33 H 4.326233 5.477264 6.377110 6.268980 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398321 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946865 4.857373 4.848424 3.904714 2.692649 37 H 7.301924 8.500518 9.179681 8.816056 7.695286 38 H 9.019767 10.119270 10.601710 10.097664 9.031266 39 H 11.084650 12.077110 12.392273 11.797636 10.820263 40 H 9.928247 10.632650 10.461620 9.593138 8.845378 41 H 7.522263 8.312649 8.234794 7.375752 6.507121 42 H 4.065626 5.020491 5.102964 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476129 5.552626 4.974149 3.757539 2.422307 30 C 5.109554 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815762 9.848592 10.014795 11.360895 33 H 4.654283 5.271889 6.597158 7.208416 8.652650 34 H 3.878831 4.603232 6.249966 6.590182 7.960395 35 H 6.020016 7.085679 9.179977 8.917723 9.956096 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486981 1.081747 2.240960 2.944413 38 H 6.207286 4.846021 2.715231 2.748223 2.168126 39 H 8.158147 6.877154 5.059268 4.653580 3.405191 40 H 6.958052 6.194996 5.919818 4.625517 3.406404 41 H 4.481414 3.781447 4.074439 2.669591 2.150301 42 H 2.694810 3.884980 6.083950 5.895799 7.091501 43 H 2.764602 3.471910 5.188657 5.366888 6.681510 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493205 13.745532 13.970162 12.973705 11.643835 33 H 9.498306 10.850253 11.413168 10.727714 9.359768 34 H 8.962889 10.245007 10.626672 9.803715 8.458308 35 H 11.201308 12.229979 12.146699 11.013646 9.866377 36 H 6.255069 7.328268 7.317881 6.226178 4.926141 37 H 2.887111 4.220864 5.270229 5.310323 4.321314 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293020 9.444475 9.556875 8.540181 7.252708 43 H 7.687534 8.938762 9.299964 8.493715 7.168747 31 32 33 34 35 31 C 0.000000 32 H 15.330993 0.000000 33 H 12.831556 4.165781 0.000000 34 H 12.013481 5.238504 3.875901 0.000000 35 H 13.355231 6.164706 7.358829 4.263576 0.000000 36 H 8.635705 6.801081 5.435289 4.512457 5.832550 37 H 6.602008 10.685016 7.203386 6.999361 10.109045 38 H 4.578053 12.489500 9.224470 8.874901 11.477319 39 H 2.673838 14.627095 11.563623 11.055522 13.195581 40 H 2.675626 13.320268 11.360267 10.322480 11.136378 41 H 4.595024 10.901839 8.938367 7.911467 9.008119 42 H 10.880652 4.589689 3.830945 4.538114 6.141060 43 H 10.674797 5.132826 2.758069 4.520768 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610429 2.214429 0.000000 39 H 8.328961 4.661642 2.450510 0.000000 40 H 6.550368 6.335736 4.961985 4.307489 0.000000 41 H 4.118324 4.806586 4.304357 4.960330 2.477900 42 H 2.674486 7.057096 8.464453 10.375923 8.880131 43 H 3.312612 6.016208 7.647904 9.758727 9.028030 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661462 1.782106 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): 0.3149046 0.0583592 0.0551951 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 2801.5998454127 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000003 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2867. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2867. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2171 1840. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000379 -0.000000034 -0.000000093 2 9 -0.000001391 0.000000858 0.000000603 3 9 0.000000158 -0.000000136 -0.000000101 4 8 -0.000000899 -0.000000034 -0.000000185 5 1 -0.000000966 0.000000168 0.000000018 6 7 -0.000001683 -0.000000594 -0.000000817 7 7 -0.000000933 -0.000000518 -0.000000616 8 7 -0.000000944 -0.000000544 -0.000000715 9 7 0.000000443 0.000000027 0.000000144 10 7 0.000002608 0.000000209 0.000000605 11 6 -0.000001375 -0.000000538 -0.000000728 12 6 -0.000001381 -0.000000523 -0.000000671 13 6 -0.000000526 -0.000000475 -0.000000534 14 6 -0.000000450 -0.000000165 -0.000000276 15 6 -0.000000545 0.000000194 0.000000086 16 6 -0.000000936 0.000000369 0.000000241 17 6 -0.000000989 0.000000586 0.000000450 18 6 -0.000000590 0.000000730 0.000000526 19 6 -0.000000226 0.000000297 0.000000352 20 6 -0.000000263 0.000000199 0.000000091 21 6 -0.000000023 -0.000000056 -0.000000112 22 6 0.000000061 -0.000000100 -0.000000011 23 6 0.000000061 0.000000044 0.000000011 24 6 0.000000524 -0.000000027 0.000000108 25 6 0.000000953 0.000000064 0.000000186 26 6 0.000000994 0.000000070 0.000000169 27 6 0.000001421 0.000000034 0.000000303 28 6 0.000001814 0.000000131 0.000000382 29 6 0.000001790 0.000000178 0.000000351 30 6 0.000001359 0.000000069 0.000000290 31 6 0.000002219 0.000000223 0.000000633 32 1 -0.000001497 -0.000000569 -0.000000780 33 1 -0.000001478 -0.000000538 -0.000000762 34 1 -0.000001245 0.000000404 0.000000197 35 1 -0.000000697 0.000000839 0.000000695 36 1 0.000000257 -0.000000063 -0.000000034 37 1 -0.000000030 0.000000043 -0.000000011 38 1 0.000000665 0.000000046 0.000000144 39 1 0.000001422 0.000000099 0.000000342 40 1 0.000002091 0.000000172 0.000000490 41 1 0.000001324 0.000000092 0.000000309 42 1 -0.000000214 -0.000000564 -0.000000569 43 1 -0.000000506 -0.000000664 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 5.18D-11 DEPred=-2.20D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00336 0.00514 0.00584 0.00880 Eigenvalues --- 0.01133 0.01488 0.01538 0.01690 0.01791 Eigenvalues --- 0.01820 0.01865 0.01914 0.02026 0.02064 Eigenvalues --- 0.02076 0.02118 0.02130 0.02132 0.02170 Eigenvalues --- 0.02176 0.02177 0.02201 0.02208 0.02231 Eigenvalues --- 0.02322 0.02370 0.02414 0.02475 0.02513 Eigenvalues --- 0.02525 0.03975 0.04699 0.04944 0.05447 Eigenvalues --- 0.05600 0.06197 0.06645 0.07178 0.07300 Eigenvalues --- 0.07540 0.08459 0.09364 0.11384 0.12720 Eigenvalues --- 0.14742 0.15693 0.15814 0.15905 0.15949 Eigenvalues --- 0.15999 0.16006 0.16016 0.16035 0.16076 Eigenvalues --- 0.16190 0.16329 0.18636 0.21071 0.22020 Eigenvalues --- 0.22560 0.22888 0.23059 0.23612 0.23750 Eigenvalues --- 0.23918 0.24153 0.24202 0.24765 0.25023 Eigenvalues --- 0.25122 0.25336 0.25416 0.25815 0.26235 Eigenvalues --- 0.27406 0.28373 0.31609 0.33162 0.34308 Eigenvalues --- 0.34373 0.34733 0.34984 0.35235 0.35324 Eigenvalues --- 0.35357 0.35393 0.35445 0.35566 0.35816 Eigenvalues --- 0.35866 0.35998 0.36452 0.36699 0.39776 Eigenvalues --- 0.40395 0.40724 0.41310 0.41715 0.42386 Eigenvalues --- 0.42914 0.43683 0.44766 0.45562 0.45713 Eigenvalues --- 0.46472 0.46562 0.46773 0.47240 0.48428 Eigenvalues --- 0.49239 0.50239 0.51480 0.51791 0.52169 Eigenvalues --- 0.53444 0.54026 0.54255 0.56127 0.57747 Eigenvalues --- 0.59752 0.65810 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-6.60694596D-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= 3.44124562D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 -0.00000 0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 -0.00000 0.00000 -0.00000 -0.00000 1.85163 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13006 -0.00000 0.00000 -0.00000 -0.00000 2.13006 A29 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 A30 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07373 A31 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A32 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A33 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A34 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A35 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A36 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A37 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 A38 2.14238 0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07272 0.00000 0.00000 -0.00000 -0.00000 2.07272 A40 2.04649 -0.00000 0.00000 -0.00000 -0.00000 2.04649 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 -0.00000 0.00000 0.00000 0.00000 2.15039 A43 2.22999 -0.00000 0.00000 0.00000 0.00000 2.22999 A44 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 A45 2.01174 0.00000 0.00000 0.00000 0.00000 2.01174 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09834 -0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 1.99529 0.00000 0.00000 0.00000 0.00000 1.99529 A53 2.10006 -0.00000 0.00000 0.00000 0.00000 2.10006 A54 2.18779 -0.00000 0.00000 -0.00000 -0.00000 2.18779 A55 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 -0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 -0.00000 0.00000 -0.00000 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-3.10965 -0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08323 D65 0.08243 -0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 0.00000 0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 0.00000 0.00000 0.00000 0.00000 0.07761 D72 -3.12272 0.00000 0.00000 0.00001 0.00001 -3.12272 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D78 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D79 -3.08462 -0.00000 0.00000 0.00001 0.00001 -3.08461 D80 0.05728 0.00000 0.00000 0.00001 0.00001 0.05729 D81 0.06749 0.00000 0.00000 0.00001 0.00001 0.06750 D82 -3.07379 0.00000 0.00000 0.00001 0.00001 -3.07378 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13601 0.00000 0.00000 -0.00000 -0.00000 3.13601 D94 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.589270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190550 5.354167 7.722179 2 9 0 -0.344530 7.429250 1.436074 3 9 0 2.935156 10.161295 4.811867 4 8 0 2.705751 5.928618 5.037234 5 1 0 1.759416 5.737549 4.980958 6 7 0 5.192619 6.072512 1.650572 7 7 0 4.919239 8.139504 2.530345 8 7 0 4.746431 7.191421 3.479226 9 7 0 1.871140 7.726694 8.747188 10 7 0 -0.084939 9.145668 15.957160 11 6 0 5.184569 7.417906 1.456260 12 6 0 4.908871 5.969380 2.936611 13 6 0 4.399115 7.547549 4.832574 14 6 0 2.894339 7.321017 5.129448 15 6 0 2.003152 8.103152 4.109642 16 6 0 1.188485 7.401974 3.214673 17 6 0 0.434632 8.117176 2.295489 18 6 0 0.418949 9.513315 2.278938 19 6 0 1.253199 10.205708 3.141522 20 6 0 2.035456 9.495672 4.013358 21 6 0 2.541216 7.843406 6.467310 22 6 0 2.191480 7.121871 7.591934 23 6 0 1.765984 5.502243 9.344299 24 6 0 1.638466 6.848958 9.729026 25 6 0 1.271437 7.318931 11.074022 26 6 0 1.087582 6.426581 12.139304 27 6 0 0.738706 6.892001 13.397555 28 6 0 0.569117 8.267477 13.607049 29 6 0 0.752756 9.169271 12.548737 30 6 0 1.101030 8.693368 11.295455 31 6 0 0.208534 8.751644 14.903261 32 1 0 5.386032 7.880492 0.499299 33 1 0 4.813223 5.058800 3.509892 34 1 0 1.163147 6.319381 3.177390 35 1 0 -0.289597 10.011629 1.616968 36 1 0 2.550909 8.921257 6.593030 37 1 0 1.619730 4.619170 9.951727 38 1 0 1.218965 5.359195 12.000006 39 1 0 0.598533 6.196760 14.217787 40 1 0 0.621411 10.233081 12.713774 41 1 0 1.244258 9.382827 10.471204 42 1 0 4.654209 8.595571 4.973485 43 1 0 4.976276 6.932557 5.527164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088563 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793628 4.952219 4.244877 0.000000 5 H 2.801276 4.455856 4.580446 0.967070 0.000000 6 N 6.811230 5.704978 5.639865 4.204128 4.794847 7 N 6.492996 5.423021 3.637248 4.008995 4.664695 8 N 5.283057 5.490804 3.725158 2.861195 3.645711 9 N 2.604140 7.645264 4.748280 4.206354 4.260711 10 N 9.347097 14.624480 11.591808 11.721013 11.640185 11 C 7.244647 5.529147 4.883251 4.602813 5.194109 12 C 5.537998 5.655180 4.998429 3.044341 3.761937 13 C 4.247176 5.835442 2.995876 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953835 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772496 6.664867 4.185681 2.866152 2.986674 23 C 1.683287 8.408784 6.604292 4.428969 4.369685 24 C 2.562544 8.546465 6.068890 4.898881 4.877910 25 C 3.992482 9.773105 7.075420 6.358698 6.313820 26 C 4.677349 10.845065 8.429291 7.301085 7.222744 27 C 6.056622 12.022440 9.445989 8.642473 8.556501 28 C 6.763735 12.233970 9.302683 9.136586 9.067899 29 C 6.318063 11.301460 8.099761 8.410630 8.370266 30 C 5.010550 10.044652 6.896066 7.027397 7.003085 31 C 8.187745 13.543254 10.547881 10.561442 10.485327 32 H 8.292372 5.824132 5.459588 5.620193 6.150596 33 H 4.970817 6.043358 5.590862 2.744229 3.456946 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069491 2.589290 4.541895 6.110754 5.812285 36 H 3.758852 6.099496 2.204060 3.376443 3.655302 37 H 2.415976 9.179936 7.672265 5.200610 5.096943 38 H 4.386777 10.877790 8.813332 7.142477 7.049984 39 H 6.740727 12.875582 10.471326 9.423101 9.320812 40 H 7.154160 11.661091 8.233996 9.044454 9.016723 41 H 4.968169 9.379461 5.957620 6.602693 6.610313 42 H 4.912396 6.233858 2.330828 3.303512 4.067945 43 H 3.881969 6.730134 3.886203 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936170 6.025383 0.000000 10 N 15.555557 14.364314 13.522575 7.604172 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525107 12 C 1.321002 2.207850 1.346924 6.788134 14.302504 13 C 3.595904 2.433352 1.441876 4.663363 12.100294 14 C 4.352406 3.394920 2.484004 3.781475 11.377381 15 C 4.510347 3.316484 2.958760 4.654673 12.075208 16 C 4.499664 3.864037 3.573976 5.583922 12.924126 17 C 5.218717 4.490808 4.566166 6.621212 13.710179 18 C 5.917930 4.712023 5.055589 6.865794 13.692437 19 C 5.901295 4.252362 4.626299 6.160426 12.928838 20 C 5.221921 3.514929 3.597813 5.056226 12.135607 21 C 5.776415 4.608944 3.770505 2.379173 9.932262 22 C 6.738530 5.839173 4.842209 1.342773 8.902518 23 C 8.441592 7.957898 6.792310 2.305598 7.773699 24 C 8.859814 8.015610 6.988328 1.337372 6.858181 25 C 10.282541 9.325997 8.353010 2.437226 5.387184 26 C 11.268992 10.485599 9.432343 3.716276 4.831590 27 C 12.589699 11.710225 10.701624 4.858501 3.508416 28 C 13.005845 11.900980 11.008209 5.060234 2.592687 29 C 12.168496 10.898999 10.105313 4.217059 3.509934 30 C 10.799711 9.576672 8.754326 2.832171 4.831417 31 C 14.410157 13.253472 12.390939 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446205 33 H 2.151424 3.234423 2.133888 6.572882 13.986742 34 H 4.316105 4.223712 3.700201 5.788301 13.147932 35 H 6.750738 5.609909 6.064912 7.792930 14.367772 36 H 6.286642 4.767131 4.184307 2.555282 9.730621 37 H 9.153520 8.851917 7.634528 3.342278 7.711050 38 H 11.108985 10.540239 9.402328 4.075686 5.629974 39 H 13.381180 12.611069 11.554701 5.821313 3.491219 40 H 12.672834 11.249739 10.561457 4.855678 3.492985 41 H 10.215248 8.837906 8.121283 2.471435 5.649665 42 H 4.206836 2.499435 2.052548 4.768779 11.975109 43 H 3.976739 3.231238 2.076990 4.543245 11.802482 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365886 3.996364 3.598186 2.565708 1.398679 17 C 4.873929 5.004287 4.741139 3.836059 2.398250 18 C 5.270547 5.757726 5.121231 4.365677 2.801738 19 C 5.105646 5.599322 4.452219 3.868673 2.433193 20 C 4.557716 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432197 22 C 6.833207 5.512213 3.559343 2.568562 3.622809 23 C 8.807817 7.152231 5.610019 4.727165 5.850010 24 C 9.018714 7.589869 5.664314 4.791260 5.769183 25 C 10.383821 9.014969 6.985006 6.162124 7.046489 26 C 11.484574 9.975010 8.100069 7.294002 8.253765 27 C 12.752913 11.299241 9.337410 8.555256 9.451510 28 C 13.025584 11.746189 9.600969 8.841503 9.606467 29 C 12.072750 10.950140 8.687064 7.940294 8.597583 30 C 10.729019 9.580711 7.345685 6.566502 7.266229 31 C 14.400056 13.154272 10.974040 10.236585 10.960995 32 H 1.081826 3.133772 4.456695 5.287705 4.952579 33 H 3.149712 1.080257 2.848657 3.379749 4.186201 34 H 4.510086 3.769738 3.836603 2.794786 2.180950 35 H 6.059680 6.716049 6.196437 5.451088 3.887468 36 H 5.965118 5.257657 2.898645 2.195629 2.671432 37 H 9.628809 7.864691 6.519671 5.672652 6.812863 38 H 11.451415 9.804737 8.140905 7.338951 8.390596 39 H 13.615414 12.078727 10.215247 9.441006 10.381806 40 H 12.469132 11.495842 9.143109 8.436132 8.970892 41 H 10.032755 9.047160 6.716808 5.958875 6.533220 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499431 5.668287 6.090058 5.495142 4.297148 23 C 6.443198 7.635188 8.235444 7.801280 6.666260 24 C 6.553252 7.636430 8.005613 7.403472 6.311224 25 C 7.860226 8.854382 9.104700 8.441467 7.427981 26 C 8.978341 10.009253 10.353831 9.760599 8.737779 27 C 10.205560 11.173602 11.427912 10.790346 9.824653 28 C 10.446732 11.313358 11.397402 10.665457 9.782511 29 C 9.509887 10.311993 10.280981 9.477359 8.637392 30 C 8.183788 9.042979 9.079379 8.294392 7.385511 31 C 11.806989 12.625751 12.649030 11.897231 11.067122 32 H 5.022115 5.272446 5.523146 5.428470 5.117009 33 H 4.326239 5.477271 6.377115 6.268982 5.258831 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857369 4.848420 3.904711 2.692647 37 H 7.301909 8.500499 9.179664 8.816045 7.695280 38 H 9.019754 10.119254 10.601694 10.097653 9.031260 39 H 11.084634 12.077088 12.392253 11.797623 10.820256 40 H 9.928225 10.632620 10.461590 9.593118 8.845368 41 H 7.522242 8.312622 8.234767 7.375733 6.507111 42 H 4.065629 5.020494 5.102966 4.185153 2.930852 43 H 4.462660 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807204 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220158 4.265532 2.794498 29 C 6.476130 5.552627 4.974148 3.757539 2.422307 30 C 5.109555 4.168303 3.799007 2.478787 1.402550 31 C 8.799521 7.748789 6.624675 5.695404 4.224393 32 H 6.611468 7.815763 9.848596 10.014798 11.360898 33 H 4.654284 5.271894 6.597166 7.208424 8.652658 34 H 3.878827 4.603223 6.249951 6.590168 7.960379 35 H 6.020010 7.085667 9.179958 8.917702 9.956070 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944412 38 H 6.207284 4.846020 2.715230 2.748223 2.168125 39 H 8.158147 6.877153 5.059267 4.653579 3.405192 40 H 6.958054 6.194997 5.919818 4.625517 3.406404 41 H 4.481415 3.781447 4.074438 2.669592 2.150301 42 H 2.694811 3.884984 6.083957 5.895806 7.091509 43 H 2.764604 3.471917 5.188670 5.366900 6.681523 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493208 13.745536 13.970167 12.973710 11.643839 33 H 9.498314 10.850262 11.413178 10.727724 9.359778 34 H 8.962873 10.244990 10.626652 9.803695 8.458289 35 H 11.201284 12.229952 12.146667 11.013612 9.866345 36 H 6.255069 7.328269 7.317882 6.226180 4.926143 37 H 2.887110 4.220864 5.270228 5.310322 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293027 9.444483 9.556885 8.540194 7.252720 43 H 7.687545 8.938775 9.299979 8.493733 7.168763 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831567 4.165781 0.000000 34 H 12.013461 5.238512 3.875910 0.000000 35 H 13.355197 6.164714 7.358835 4.263576 0.000000 36 H 8.635707 6.801079 5.435290 4.512454 5.832545 37 H 6.602007 10.685020 7.203396 6.999345 10.109024 38 H 4.578053 12.489502 9.224476 8.874888 11.477299 39 H 2.673838 14.627099 11.563632 11.055505 13.195555 40 H 2.675626 13.320274 11.360278 10.322458 11.136341 41 H 4.595024 10.901844 8.938377 7.911448 9.008085 42 H 10.880663 4.589689 3.830945 4.538118 6.141063 43 H 10.674813 5.132826 2.758068 4.520772 7.245671 36 37 38 39 40 36 H 0.000000 37 H 5.536777 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328961 4.661641 2.450511 0.000000 40 H 6.550371 6.335735 4.961985 4.307490 0.000000 41 H 4.118327 4.806585 4.304357 4.960330 2.477900 42 H 2.674484 7.057104 8.464457 10.375930 8.880145 43 H 3.312613 6.016222 7.647912 9.758738 9.028049 41 42 43 41 H 0.000000 42 H 6.517089 0.000000 43 H 6.661480 1.782106 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): 0.3149041 0.0583592 0.0551951 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 2801.6000952183 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000003 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2180 421. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2360 1530. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000377 -0.000000007 -0.000000077 2 9 -0.000001378 0.000000854 0.000000598 3 9 0.000000160 -0.000000093 -0.000000057 4 8 -0.000000870 -0.000000070 -0.000000193 5 1 -0.000000917 0.000000200 0.000000023 6 7 -0.000001652 -0.000000544 -0.000000820 7 7 -0.000000939 -0.000000532 -0.000000679 8 7 -0.000000902 -0.000000507 -0.000000624 9 7 0.000000514 -0.000000002 0.000000061 10 7 0.000002617 0.000000210 0.000000610 11 6 -0.000001375 -0.000000571 -0.000000753 12 6 -0.000001418 -0.000000559 -0.000000749 13 6 -0.000000517 -0.000000505 -0.000000530 14 6 -0.000000589 -0.000000107 -0.000000186 15 6 -0.000000535 0.000000096 0.000000078 16 6 -0.000000954 0.000000407 0.000000213 17 6 -0.000000978 0.000000733 0.000000448 18 6 -0.000000658 0.000000587 0.000000513 19 6 -0.000000284 0.000000366 0.000000293 20 6 -0.000000219 0.000000166 0.000000087 21 6 -0.000000053 -0.000000094 -0.000000019 22 6 0.000000046 -0.000000028 -0.000000096 23 6 0.000000069 -0.000000034 -0.000000005 24 6 0.000000465 0.000000062 0.000000097 25 6 0.000000942 0.000000062 0.000000221 26 6 0.000000970 0.000000063 0.000000228 27 6 0.000001393 0.000000133 0.000000337 28 6 0.000001819 0.000000120 0.000000410 29 6 0.000001778 0.000000131 0.000000438 30 6 0.000001361 0.000000092 0.000000299 31 6 0.000002248 0.000000174 0.000000508 32 1 -0.000001485 -0.000000569 -0.000000771 33 1 -0.000001477 -0.000000545 -0.000000740 34 1 -0.000001237 0.000000410 0.000000189 35 1 -0.000000649 0.000000831 0.000000699 36 1 0.000000269 -0.000000101 -0.000000039 37 1 -0.000000009 -0.000000005 0.000000030 38 1 0.000000673 0.000000035 0.000000142 39 1 0.000001428 0.000000113 0.000000321 40 1 0.000002103 0.000000156 0.000000484 41 1 0.000001337 0.000000095 0.000000293 42 1 -0.000000214 -0.000000557 -0.000000567 43 1 -0.000000509 -0.000000667 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000000735 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 0.000000018 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= 1.05D-11 DEPred=-1.59D-12 R=-6.58D+00 Trust test=-6.58D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00035 0.00320 0.00515 0.00595 0.00872 Eigenvalues --- 0.01144 0.01488 0.01526 0.01693 0.01790 Eigenvalues --- 0.01802 0.01851 0.01910 0.02030 0.02064 Eigenvalues --- 0.02076 0.02122 0.02130 0.02133 0.02172 Eigenvalues --- 0.02176 0.02180 0.02200 0.02207 0.02234 Eigenvalues --- 0.02320 0.02368 0.02414 0.02477 0.02513 Eigenvalues --- 0.02525 0.03975 0.04694 0.04944 0.05454 Eigenvalues --- 0.05619 0.06242 0.06644 0.07169 0.07311 Eigenvalues --- 0.07549 0.08459 0.09367 0.11424 0.12746 Eigenvalues --- 0.14860 0.15692 0.15838 0.15902 0.15951 Eigenvalues --- 0.15998 0.16006 0.16016 0.16034 0.16075 Eigenvalues --- 0.16197 0.16351 0.18679 0.21008 0.22023 Eigenvalues --- 0.22573 0.22905 0.23060 0.23613 0.23758 Eigenvalues --- 0.23930 0.24162 0.24221 0.24754 0.25019 Eigenvalues --- 0.25123 0.25327 0.25420 0.25817 0.26251 Eigenvalues --- 0.27419 0.28379 0.31657 0.33248 0.34316 Eigenvalues --- 0.34374 0.34737 0.34985 0.35240 0.35323 Eigenvalues --- 0.35356 0.35393 0.35445 0.35566 0.35817 Eigenvalues --- 0.35864 0.36007 0.36424 0.36705 0.39824 Eigenvalues --- 0.40372 0.40660 0.41231 0.41752 0.42387 Eigenvalues --- 0.42944 0.43737 0.44768 0.45570 0.45722 Eigenvalues --- 0.46481 0.46558 0.46761 0.47229 0.48492 Eigenvalues --- 0.49259 0.50364 0.51460 0.51804 0.52178 Eigenvalues --- 0.53530 0.54025 0.54270 0.56139 0.57723 Eigenvalues --- 0.59764 0.65922 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.52883980D-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= 3.46534725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 -0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 0.00000 0.00000 0.00000 1.95573 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85163 0.00000 0.00000 0.00000 0.00000 1.85163 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13006 0.00000 0.00000 0.00000 0.00000 2.13006 A29 2.05934 -0.00000 0.00000 0.00000 0.00000 2.05934 A30 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 A31 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A36 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A37 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 A38 2.14238 0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 A40 2.04649 0.00000 0.00000 0.00000 0.00000 2.04649 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 -0.00000 0.00000 -0.00000 -0.00000 2.15039 A43 2.22999 0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 A45 2.01174 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2.09497 A64 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 -0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 0.00000 0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D2 3.08067 -0.00000 0.00000 0.00000 0.00000 3.08067 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 0.00000 0.00000 0.00001 0.00001 3.13667 D5 -2.88438 -0.00000 0.00000 -0.00000 -0.00000 -2.88439 D6 -0.78191 -0.00000 0.00000 -0.00000 -0.00000 -0.78191 D7 1.29805 0.00000 0.00000 0.00000 0.00000 1.29805 D8 0.00211 0.00000 0.00000 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0.01007 D27 -3.07971 0.00000 0.00000 -0.00000 -0.00000 -3.07971 D28 -0.00885 -0.00000 0.00000 0.00000 0.00000 -0.00885 D29 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14113 -0.00000 0.00000 0.00000 0.00000 1.14113 D31 -0.97571 0.00000 0.00000 0.00000 0.00000 -0.97570 D32 -3.02495 -0.00000 0.00000 -0.00000 -0.00000 -3.02495 D33 -3.05045 0.00000 0.00000 0.00000 0.00000 -3.05045 D34 1.11590 0.00000 0.00000 0.00000 0.00000 1.11590 D35 -0.93334 -0.00000 0.00000 -0.00000 -0.00000 -0.93335 D36 -0.96186 -0.00000 0.00000 0.00000 0.00000 -0.96186 D37 -3.07870 0.00000 0.00000 0.00000 0.00000 -3.07869 D38 1.15525 -0.00000 0.00000 -0.00000 -0.00000 1.15525 D39 -0.04213 -0.00000 0.00000 -0.00000 -0.00000 -0.04213 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 0.00000 -0.00000 -0.00000 2.00240 D42 -1.08526 -0.00000 0.00000 -0.00000 -0.00000 -1.08526 D43 -2.18297 -0.00000 0.00000 -0.00000 -0.00000 -2.18297 D44 1.01255 -0.00000 0.00000 -0.00000 -0.00000 1.01255 D45 0.11162 -0.00000 0.00000 0.00000 0.00000 0.11162 D46 -3.02599 -0.00000 0.00000 0.00000 0.00000 -3.02599 D47 -1.93236 0.00000 0.00000 0.00000 0.00000 -1.93236 D48 1.21322 -0.00000 0.00000 0.00000 0.00000 1.21322 D49 2.25176 0.00000 0.00000 0.00000 0.00000 2.25177 D50 -0.88584 0.00000 0.00000 0.00000 0.00000 -0.88584 D51 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D52 -0.02720 0.00000 0.00000 0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 0.00000 -0.00000 -0.00000 -0.02158 D54 3.06263 -0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12636 D57 -3.03569 -0.00000 0.00000 -0.00000 -0.00000 -3.03569 D58 0.06818 0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 0.00000 0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08323 -0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 -0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 -0.00000 -0.00000 0.07761 D72 -3.12272 -0.00000 0.00000 -0.00000 -0.00000 -3.12272 D73 -3.06791 -0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13066 -0.00000 0.00000 -0.00001 -0.00001 -3.13067 D78 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D79 -3.08461 -0.00000 0.00000 -0.00005 -0.00005 -3.08466 D80 0.05729 -0.00000 0.00000 -0.00005 -0.00005 0.05724 D81 0.06750 -0.00000 0.00000 -0.00006 -0.00006 0.06744 D82 -3.07378 -0.00000 0.00000 -0.00006 -0.00006 -3.07384 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00218 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13601 -0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.287714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190562 5.354167 7.722183 2 9 0 -0.344520 7.429223 1.436060 3 9 0 2.935128 10.161298 4.811867 4 8 0 2.705757 5.928618 5.037236 5 1 0 1.759422 5.737543 4.980960 6 7 0 5.192626 6.072527 1.650576 7 7 0 4.919234 8.139519 2.530348 8 7 0 4.746430 7.191435 3.479229 9 7 0 1.871135 7.726692 8.747189 10 7 0 -0.084929 9.145672 15.957162 11 6 0 5.184570 7.417921 1.456264 12 6 0 4.908877 5.969394 2.936615 13 6 0 4.399109 7.547561 4.832576 14 6 0 2.894334 7.321019 5.129448 15 6 0 2.003144 8.103147 4.109638 16 6 0 1.188487 7.401961 3.214667 17 6 0 0.434633 8.117156 2.295478 18 6 0 0.418939 9.513295 2.278925 19 6 0 1.253179 10.205695 3.141513 20 6 0 2.035438 9.495667 4.013354 21 6 0 2.541207 7.843406 6.467310 22 6 0 2.191478 7.121870 7.591936 23 6 0 1.765997 5.502241 9.344303 24 6 0 1.638467 6.848956 9.729028 25 6 0 1.271439 7.318930 11.074024 26 6 0 1.087529 6.426576 12.139294 27 6 0 0.738654 6.891997 13.397545 28 6 0 0.569122 8.267478 13.607052 29 6 0 0.752816 9.169275 12.548752 30 6 0 1.101087 8.693372 11.295470 31 6 0 0.208542 8.751647 14.903263 32 1 0 5.386033 7.880509 0.499303 33 1 0 4.813232 5.058814 3.509896 34 1 0 1.163158 6.319368 3.177385 35 1 0 -0.289606 10.011603 1.616950 36 1 0 2.550892 8.921258 6.593029 37 1 0 1.619755 4.619167 9.951733 38 1 0 1.218863 5.359185 11.999987 39 1 0 0.598439 6.196753 14.217768 40 1 0 0.621515 10.233089 12.713799 41 1 0 1.244357 9.382833 10.471228 42 1 0 4.654196 8.595585 4.973487 43 1 0 4.976274 6.932574 5.527168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088571 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793628 4.952219 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811230 5.704966 5.639868 4.204129 4.794848 7 N 6.492996 5.423016 3.637252 4.008997 4.664697 8 N 5.283055 5.490798 3.725161 2.861196 3.645712 9 N 2.604140 7.645274 4.748278 4.206353 4.260712 10 N 9.347099 14.624500 11.591801 11.721013 11.640189 11 C 7.244647 5.529138 4.883255 4.602814 5.194111 12 C 5.537996 5.655170 4.998432 3.044341 3.761937 13 C 4.247174 5.835439 2.995879 2.351660 3.204080 14 C 3.329576 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051269 2.348253 3.635346 2.791882 2.493201 17 C 6.337706 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629051 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814847 2.875463 2.395538 2.693527 22 C 1.772495 6.664875 4.185680 2.866151 2.986675 23 C 1.683287 8.408795 6.604291 4.428969 4.369688 24 C 2.562544 8.546477 6.068889 4.898882 4.877911 25 C 3.992483 9.773118 7.075418 6.358699 6.313822 26 C 4.677351 10.845057 8.429291 7.301085 7.222738 27 C 6.056624 12.022437 9.445988 8.642474 8.556496 28 C 6.763737 12.233987 9.302678 9.136587 9.067902 29 C 6.318064 11.301497 8.099752 8.410631 8.370276 30 C 5.010551 10.044690 6.896058 7.027397 7.003096 31 C 8.187747 13.543273 10.547875 10.561443 10.485331 32 H 8.292372 5.824123 5.459592 5.620195 6.150598 33 H 4.970814 6.043347 5.590863 2.744227 3.456944 34 H 4.758399 2.556772 4.535619 2.447722 1.986690 35 H 8.069499 2.589291 4.541895 6.110755 5.812286 36 H 3.758851 6.099501 2.204059 3.376443 3.655302 37 H 2.415976 9.179949 7.672264 5.200610 5.096945 38 H 4.386779 10.877764 8.813338 7.142479 7.049971 39 H 6.740729 12.875566 10.471327 9.423102 9.320803 40 H 7.154161 11.661144 8.233983 9.044454 9.016738 41 H 4.968169 9.379519 5.957607 6.602694 6.610331 42 H 4.912394 6.233855 2.330831 3.303512 4.067945 43 H 3.881965 6.730131 3.886205 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008151 6.936170 6.025381 0.000000 10 N 15.555553 14.364308 13.522570 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525102 12 C 1.321002 2.207850 1.346924 6.788132 14.302500 13 C 3.595904 2.433352 1.441876 4.663360 12.100288 14 C 4.352406 3.394921 2.484004 3.781475 11.377379 15 C 4.510344 3.316484 2.958759 4.654677 12.075211 16 C 4.499657 3.864034 3.573972 5.583929 12.924137 17 C 5.218708 4.490803 4.566161 6.621221 13.710193 18 C 5.917921 4.712020 5.055585 6.865803 13.692450 19 C 5.901290 4.252360 4.626297 6.160432 12.928845 20 C 5.221920 3.514929 3.597812 5.056230 12.135609 21 C 5.776415 4.608945 3.770505 2.379173 9.932259 22 C 6.738529 5.839172 4.842208 1.342773 8.902518 23 C 8.441591 7.957897 6.792308 2.305598 7.773701 24 C 8.859813 8.015609 6.988327 1.337372 6.858182 25 C 10.282539 9.325995 8.353008 2.437226 5.387185 26 C 11.269001 10.485608 9.432353 3.716277 4.831590 27 C 12.589705 11.710232 10.701632 4.858502 3.508416 28 C 13.005842 11.900976 11.008205 5.060233 2.592687 29 C 12.168484 10.898985 10.105298 4.217057 3.509934 30 C 10.799699 9.576657 8.754311 2.832169 4.831417 31 C 14.410153 13.253466 12.390934 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446199 33 H 2.151424 3.234423 2.133888 6.572879 13.986738 34 H 4.316097 4.223708 3.700196 5.788308 13.147944 35 H 6.750728 5.609903 6.064907 7.792941 14.367791 36 H 6.286642 4.767131 4.184307 2.555281 9.730617 37 H 9.153517 8.851915 7.634525 3.342279 7.711056 38 H 11.109004 10.540260 9.402350 4.075689 5.629973 39 H 13.381192 12.611082 11.554715 5.821314 3.491219 40 H 12.672815 11.249716 10.561433 4.855675 3.492985 41 H 10.215228 8.837881 8.121256 2.471430 5.649665 42 H 4.206836 2.499434 2.052548 4.768776 11.975100 43 H 3.976739 3.231238 2.076990 4.543242 11.802473 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198976 3.791064 2.563584 1.563955 0.000000 16 C 4.365880 3.996357 3.598184 2.565707 1.398679 17 C 4.873922 5.004278 4.741137 3.836059 2.398250 18 C 5.270540 5.757719 5.121230 4.365677 2.801738 19 C 5.105642 5.599318 4.452218 3.868673 2.433192 20 C 4.557715 4.674465 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833207 5.512211 3.559341 2.568562 3.622812 23 C 8.807817 7.152230 5.610017 4.727166 5.850014 24 C 9.018714 7.589867 5.664312 4.791261 5.769187 25 C 10.383820 9.014967 6.985003 6.162124 7.046493 26 C 11.484583 9.975020 8.100080 7.294005 8.253763 27 C 12.752919 11.299248 9.337418 8.555258 9.451509 28 C 13.025581 11.746186 9.600964 8.841502 9.606471 29 C 12.072737 10.950126 8.687046 7.940291 8.597592 30 C 10.729006 9.580698 7.345667 6.566499 7.266240 31 C 14.400051 13.154268 10.974034 10.236583 10.960999 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379747 4.186197 34 H 4.510080 3.769730 3.836599 2.794785 2.180949 35 H 6.059671 6.716041 6.196435 5.451088 3.887468 36 H 5.965118 5.257657 2.898645 2.195629 2.671435 37 H 9.628807 7.864688 6.519668 5.672652 6.812868 38 H 11.451433 9.804758 8.140929 7.338957 8.390591 39 H 13.615426 12.078741 10.215263 9.441009 10.381802 40 H 12.469111 11.495821 9.143082 8.436126 8.970904 41 H 10.032734 9.047137 6.716776 5.958869 6.533237 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681536 4.983485 4.277891 3.001278 22 C 4.499436 5.668294 6.090065 5.495147 4.297151 23 C 6.443205 7.635197 8.235453 7.801286 6.666263 24 C 6.553259 7.636440 8.005622 7.403479 6.311228 25 C 7.860234 8.854393 9.104711 8.441474 7.427984 26 C 8.978337 10.009247 10.353826 9.760596 8.737777 27 C 10.205558 11.173599 11.427910 10.790343 9.824651 28 C 10.446741 11.313372 11.397415 10.665464 9.782513 29 C 9.509908 10.312023 10.281010 9.477377 8.637399 30 C 8.183810 9.043010 9.079409 8.294411 7.385519 31 C 11.807000 12.625765 12.649043 11.897238 11.067124 32 H 5.022111 5.272439 5.523139 5.428467 5.117008 33 H 4.326232 5.477262 6.377108 6.268977 5.258828 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946865 4.857373 4.848425 3.904715 2.692650 37 H 7.301917 8.500510 9.179674 8.816051 7.695283 38 H 9.019740 10.119234 10.601676 10.097643 9.031255 39 H 11.084625 12.077076 12.392240 11.797614 10.820252 40 H 9.928255 10.632662 10.461631 9.593143 8.845378 41 H 7.522278 8.312670 8.234814 7.375764 6.507125 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748789 6.624678 5.695404 4.224394 32 H 6.611469 7.815763 9.848596 10.014798 11.360897 33 H 4.654283 5.271892 6.597164 7.208422 8.652657 34 H 3.878830 4.603228 6.249959 6.590176 7.960387 35 H 6.020015 7.085675 9.179969 8.917714 9.956084 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207291 4.846025 2.715231 2.748225 2.168126 39 H 8.158149 6.877155 5.059269 4.653580 3.405192 40 H 6.958047 6.194994 5.919820 4.625517 3.406404 41 H 4.481408 3.781444 4.074441 2.669591 2.150301 42 H 2.694810 3.884982 6.083955 5.895804 7.091505 43 H 2.764603 3.471914 5.188666 5.366896 6.681519 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493216 13.745542 13.970163 12.973698 11.643827 33 H 9.498323 10.850270 11.413175 10.727712 9.359764 34 H 8.962869 10.244988 10.626663 9.803718 8.458312 35 H 11.201278 12.229950 12.146684 11.013649 9.866382 36 H 6.255072 7.328270 7.317879 6.226173 4.926136 37 H 2.887112 4.220867 5.270233 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293039 9.444492 9.556878 8.540171 7.252697 43 H 7.687560 8.938786 9.299972 8.493708 7.168737 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831563 4.165781 0.000000 34 H 12.013472 5.238506 3.875900 0.000000 35 H 13.355215 6.164704 7.358827 4.263576 0.000000 36 H 8.635703 6.801079 5.435289 4.512456 5.832551 37 H 6.602012 10.685019 7.203392 6.999354 10.109037 38 H 4.578052 12.489520 9.224498 8.874873 11.477279 39 H 2.673838 14.627110 11.563646 11.055496 13.195541 40 H 2.675626 13.320254 11.360257 10.322489 11.136393 41 H 4.595024 10.901824 8.938354 7.911483 9.008143 42 H 10.880655 4.589689 3.830945 4.538115 6.141061 43 H 10.674805 5.132826 2.758069 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610435 2.214427 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550360 6.335741 4.961985 4.307489 0.000000 41 H 4.118315 4.806590 4.304358 4.960330 2.477900 42 H 2.674484 7.057100 8.464485 10.375947 8.880110 43 H 3.312612 6.016216 7.647946 9.758760 9.028011 41 42 43 41 H 0.000000 42 H 6.517049 0.000000 43 H 6.661435 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999787310 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000044 -0.000025 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1783 1275. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1713 222. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000378 -0.000000057 -0.000000128 2 9 -0.000001351 0.000000881 0.000000607 3 9 0.000000178 -0.000000125 -0.000000074 4 8 -0.000000869 -0.000000067 -0.000000229 5 1 -0.000000993 0.000000175 0.000000029 6 7 -0.000001658 -0.000000551 -0.000000801 7 7 -0.000000928 -0.000000543 -0.000000700 8 7 -0.000000940 -0.000000583 -0.000000642 9 7 0.000000481 0.000000006 -0.000000022 10 7 0.000002608 0.000000203 0.000000583 11 6 -0.000001378 -0.000000506 -0.000000746 12 6 -0.000001393 -0.000000531 -0.000000712 13 6 -0.000000592 -0.000000496 -0.000000495 14 6 -0.000000426 -0.000000075 -0.000000165 15 6 -0.000000474 0.000000087 0.000000178 16 6 -0.000000989 0.000000407 0.000000173 17 6 -0.000001021 0.000000605 0.000000437 18 6 -0.000000574 0.000000633 0.000000515 19 6 -0.000000246 0.000000352 0.000000354 20 6 -0.000000286 0.000000230 0.000000043 21 6 -0.000000045 -0.000000115 -0.000000184 22 6 0.000000048 0.000000015 0.000000119 23 6 0.000000068 0.000000002 -0.000000018 24 6 0.000000493 0.000000020 0.000000187 25 6 0.000000959 0.000000098 0.000000194 26 6 0.000000992 0.000000062 0.000000190 27 6 0.000001415 0.000000141 0.000000329 28 6 0.000001820 0.000000114 0.000000365 29 6 0.000001771 0.000000132 0.000000417 30 6 0.000001353 0.000000064 0.000000281 31 6 0.000002234 0.000000210 0.000000605 32 1 -0.000001488 -0.000000574 -0.000000790 33 1 -0.000001491 -0.000000545 -0.000000735 34 1 -0.000001251 0.000000395 0.000000208 35 1 -0.000000710 0.000000842 0.000000698 36 1 0.000000259 -0.000000066 -0.000000045 37 1 -0.000000029 -0.000000005 0.000000027 38 1 0.000000674 0.000000018 0.000000124 39 1 0.000001428 0.000000102 0.000000333 40 1 0.000002084 0.000000164 0.000000485 41 1 0.000001320 0.000000094 0.000000288 42 1 -0.000000189 -0.000000542 -0.000000573 43 1 -0.000000489 -0.000000672 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000735 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 0.000000021 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= -2.91D-11 DEPred=-3.29D-12 R= 8.85D+00 Trust test= 8.85D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00314 0.00515 0.00596 0.00871 Eigenvalues --- 0.01146 0.01485 0.01537 0.01691 0.01791 Eigenvalues --- 0.01821 0.01863 0.01900 0.02022 0.02065 Eigenvalues --- 0.02073 0.02121 0.02130 0.02132 0.02171 Eigenvalues --- 0.02175 0.02178 0.02201 0.02209 0.02238 Eigenvalues --- 0.02320 0.02371 0.02413 0.02476 0.02512 Eigenvalues --- 0.02522 0.03990 0.04703 0.04942 0.05446 Eigenvalues --- 0.05607 0.06238 0.06642 0.07164 0.07311 Eigenvalues --- 0.07540 0.08459 0.09371 0.11398 0.12729 Eigenvalues --- 0.14778 0.15695 0.15819 0.15903 0.15952 Eigenvalues --- 0.15999 0.16006 0.16014 0.16036 0.16081 Eigenvalues --- 0.16198 0.16341 0.18689 0.21065 0.22021 Eigenvalues --- 0.22572 0.22898 0.23061 0.23624 0.23766 Eigenvalues --- 0.23930 0.24163 0.24223 0.24752 0.25025 Eigenvalues --- 0.25122 0.25333 0.25426 0.25815 0.26236 Eigenvalues --- 0.27417 0.28394 0.31667 0.33251 0.34311 Eigenvalues --- 0.34374 0.34739 0.34986 0.35241 0.35324 Eigenvalues --- 0.35356 0.35392 0.35446 0.35567 0.35817 Eigenvalues --- 0.35864 0.36010 0.36426 0.36742 0.39816 Eigenvalues --- 0.40437 0.40776 0.41279 0.41748 0.42389 Eigenvalues --- 0.42977 0.43687 0.44798 0.45567 0.45727 Eigenvalues --- 0.46512 0.46567 0.46767 0.47247 0.48523 Eigenvalues --- 0.49258 0.50326 0.51486 0.51737 0.52181 Eigenvalues --- 0.53523 0.54061 0.54261 0.56166 0.57724 Eigenvalues --- 0.59773 0.65918 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.48812019D-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: 0.33012 0.66988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 0.00000 -0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 -0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 -0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 -0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65768 0.00000 -0.00000 0.00000 -0.00000 2.65768 R34 2.04421 0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 -0.00000 0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 -0.00000 0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 0.00000 -0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.90755 0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 -0.00000 0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 -0.00000 -0.00000 -0.00000 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0.06818 D59 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 -0.00000 0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 -0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 -0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 -0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 -0.00000 0.00000 0.00000 -0.03630 D68 3.05152 -0.00000 -0.00000 0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 0.00000 0.00000 -0.00000 -0.00000 0.07761 D72 -3.12272 0.00000 0.00000 -0.00000 -0.00000 -3.12272 D73 -3.06791 0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 -0.00000 -0.00000 0.00000 -0.00000 3.13523 D77 -3.13067 0.00000 0.00000 -0.00000 0.00000 -3.13067 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08466 0.00000 0.00004 0.00000 0.00004 -3.08463 D80 0.05724 0.00000 0.00004 0.00000 0.00004 0.05728 D81 0.06744 0.00000 0.00004 -0.00000 0.00004 0.06748 D82 -3.07384 0.00000 0.00004 -0.00000 0.00004 -3.07380 D83 -3.13888 0.00000 0.00000 -0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D88 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 -0.00000 0.00000 -0.00000 -0.00218 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.020418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190550 5.354168 7.722180 2 9 0 -0.344518 7.429241 1.436056 3 9 0 2.935139 10.161298 4.811868 4 8 0 2.705747 5.928619 5.037234 5 1 0 1.759412 5.737548 4.980957 6 7 0 5.192625 6.072516 1.650579 7 7 0 4.919238 8.139509 2.530350 8 7 0 4.746430 7.191426 3.479231 9 7 0 1.871133 7.726693 8.747188 10 7 0 -0.084925 9.145668 15.957165 11 6 0 5.184573 7.417910 1.456266 12 6 0 4.908873 5.969384 2.936618 13 6 0 4.399108 7.547554 4.832578 14 6 0 2.894331 7.321018 5.129448 15 6 0 2.003146 8.103151 4.109637 16 6 0 1.188487 7.401970 3.214664 17 6 0 0.434637 8.117169 2.295476 18 6 0 0.418950 9.513309 2.278924 19 6 0 1.253192 10.205704 3.141514 20 6 0 2.035447 9.495671 4.013354 21 6 0 2.541205 7.843407 6.467310 22 6 0 2.191473 7.121871 7.591934 23 6 0 1.765987 5.502242 9.344300 24 6 0 1.638464 6.848957 9.729027 25 6 0 1.271438 7.318930 11.074024 26 6 0 1.087568 6.426579 12.139302 27 6 0 0.738695 6.891999 13.397554 28 6 0 0.569124 8.267476 13.607053 29 6 0 0.752778 9.169271 12.548744 30 6 0 1.101048 8.693369 11.295461 31 6 0 0.208545 8.751644 14.903265 32 1 0 5.386039 7.880496 0.499306 33 1 0 4.813224 5.058805 3.509899 34 1 0 1.163153 6.319377 3.177381 35 1 0 -0.289594 10.011620 1.616949 36 1 0 2.550894 8.921258 6.593029 37 1 0 1.619739 4.619169 9.951730 38 1 0 1.218935 5.359191 12.000001 39 1 0 0.598511 6.196757 14.217784 40 1 0 0.621446 10.233083 12.713785 41 1 0 1.244287 9.382829 10.471213 42 1 0 4.654199 8.595577 4.973489 43 1 0 4.976269 6.932564 5.527170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088572 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811227 5.704969 5.639869 4.204129 4.794849 7 N 6.492994 5.423015 3.637253 4.008996 4.664697 8 N 5.283053 5.490798 3.725162 2.861195 3.645712 9 N 2.604140 7.645276 4.748278 4.206354 4.260713 10 N 9.347098 14.624504 11.591804 11.721013 11.640189 11 C 7.244645 5.529139 4.883256 4.602814 5.194111 12 C 5.537994 5.655173 4.998433 3.044341 3.761938 13 C 4.247172 5.835439 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051270 2.348253 3.635346 2.791882 2.493201 17 C 6.337707 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629051 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814847 2.875463 2.395538 2.693526 22 C 1.772496 6.664875 4.185680 2.866151 2.986675 23 C 1.683287 8.408798 6.604291 4.428969 4.369688 24 C 2.562544 8.546480 6.068889 4.898882 4.877912 25 C 3.992483 9.773122 7.075418 6.358698 6.313822 26 C 4.677350 10.845076 8.429290 7.301085 7.222744 27 C 6.056623 12.022455 9.445987 8.642474 8.556502 28 C 6.763736 12.233992 9.302680 9.136587 9.067902 29 C 6.318064 11.301487 8.099757 8.410631 8.370271 30 C 5.010551 10.044678 6.896063 7.027397 7.003091 31 C 8.187746 13.543277 10.547878 10.561443 10.485331 32 H 8.292370 5.824124 5.459594 5.620194 6.150598 33 H 4.970812 6.043351 5.590864 2.744228 3.456945 34 H 4.758400 2.556772 4.535619 2.447722 1.986690 35 H 8.069499 2.589290 4.541896 6.110754 5.812286 36 H 3.758851 6.099500 2.204059 3.376443 3.655301 37 H 2.415976 9.179951 7.672264 5.200610 5.096946 38 H 4.386777 10.877795 8.813333 7.142478 7.049982 39 H 6.740728 12.875593 10.471326 9.423101 9.320811 40 H 7.154161 11.661123 8.233991 9.044454 9.016730 41 H 4.968169 9.379492 5.957615 6.602694 6.610320 42 H 4.912393 6.233855 2.330831 3.303512 4.067945 43 H 3.881963 6.730132 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555552 14.364309 13.522569 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525103 12 C 1.321002 2.207850 1.346924 6.788131 14.302498 13 C 3.595904 2.433352 1.441876 4.663359 12.100287 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510346 3.316484 2.958759 4.654677 12.075214 16 C 4.499659 3.864034 3.573973 5.583930 12.924140 17 C 5.218711 4.490804 4.566162 6.621222 13.710197 18 C 5.917926 4.712021 5.055587 6.865804 13.692455 19 C 5.901293 4.252362 4.626298 6.160432 12.928849 20 C 5.221922 3.514930 3.597813 5.056230 12.135613 21 C 5.776415 4.608945 3.770505 2.379173 9.932261 22 C 6.738528 5.839172 4.842207 1.342773 8.902518 23 C 8.441588 7.957895 6.792306 2.305598 7.773700 24 C 8.859811 8.015607 6.988325 1.337372 6.858181 25 C 10.282537 9.325994 8.353006 2.437226 5.387184 26 C 11.268991 10.485599 9.432342 3.716276 4.831590 27 C 12.589697 11.710224 10.701622 4.858501 3.508416 28 C 13.005840 11.900976 11.008203 5.060234 2.592687 29 C 12.168490 10.898992 10.105305 4.217058 3.509934 30 C 10.799705 9.576665 8.754318 2.832170 4.831417 31 C 14.410152 13.253467 12.390934 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572878 13.986735 34 H 4.316098 4.223707 3.700196 5.788309 13.147947 35 H 6.750733 5.609905 6.064909 7.792941 14.367796 36 H 6.286643 4.767132 4.184308 2.555281 9.730619 37 H 9.153515 8.851913 7.634523 3.342279 7.711052 38 H 11.108987 10.540242 9.402331 4.075687 5.629974 39 H 13.381179 12.611070 11.554701 5.821314 3.491219 40 H 12.672826 11.249730 10.561446 4.855677 3.492985 41 H 10.215240 8.837897 8.121272 2.471433 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975101 43 H 3.976739 3.231238 2.076990 4.543239 11.802470 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365881 3.996359 3.598184 2.565707 1.398679 17 C 4.873923 5.004281 4.741137 3.836059 2.398250 18 C 5.270543 5.757723 5.121230 4.365677 2.801738 19 C 5.105645 5.599321 4.452219 3.868673 2.433193 20 C 4.557717 4.674467 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512210 3.559340 2.568562 3.622812 23 C 8.807814 7.152227 5.610015 4.727165 5.850014 24 C 9.018712 7.589865 5.664310 4.791260 5.769188 25 C 10.383818 9.014965 6.985001 6.162124 7.046494 26 C 11.484574 9.975009 8.100068 7.294003 8.253768 27 C 12.752912 11.299239 9.337408 8.555256 9.451514 28 C 13.025580 11.746184 9.600962 8.841502 9.606473 29 C 12.072744 10.950132 8.687054 7.940293 8.597590 30 C 10.729013 9.580704 7.345675 6.566501 7.266237 31 C 14.400051 13.154266 10.974033 10.236584 10.961001 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510080 3.769732 3.836600 2.794785 2.180949 35 H 6.059674 6.716045 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628805 7.864686 6.519666 5.672652 6.812868 38 H 11.451417 9.804739 8.140908 7.338953 8.390599 39 H 13.615414 12.078726 10.215247 9.441007 10.381809 40 H 12.469123 11.495832 9.143096 8.436130 8.970901 41 H 10.032748 9.047150 6.716795 5.958873 6.533230 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681535 4.983484 4.277890 3.001277 22 C 4.499437 5.668295 6.090065 5.495147 4.297151 23 C 6.443207 7.635199 8.235454 7.801287 6.666264 24 C 6.553261 7.636442 8.005624 7.403480 6.311228 25 C 7.860236 8.854396 9.104714 8.441476 7.427985 26 C 8.978348 10.009262 10.353840 9.760605 8.737782 27 C 10.205569 11.173613 11.427923 10.790353 9.824657 28 C 10.446744 11.313375 11.397419 10.665467 9.782516 29 C 9.509903 10.312015 10.281002 9.477373 8.637399 30 C 8.183803 9.043000 9.079400 8.294405 7.385518 31 C 11.807003 12.625769 12.649047 11.897242 11.067128 32 H 5.022111 5.272440 5.523142 5.428470 5.117011 33 H 4.326235 5.477266 6.377111 6.268980 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904714 2.692649 37 H 7.301919 8.500512 9.179675 8.816052 7.695284 38 H 9.019757 10.119258 10.601698 10.097656 9.031262 39 H 11.084641 12.077097 12.392261 11.797628 10.820259 40 H 9.928244 10.632646 10.461615 9.593134 8.845375 41 H 7.522262 8.312648 8.234792 7.375750 6.507120 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815762 9.848594 10.014796 11.360896 33 H 4.654283 5.271891 6.597161 7.208419 8.652653 34 H 3.878830 4.603229 6.249961 6.590178 7.960390 35 H 6.020014 7.085675 9.179970 8.917715 9.956087 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207286 4.846022 2.715231 2.748223 2.168126 39 H 8.158147 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481413 3.781446 4.074439 2.669591 2.150301 42 H 2.694810 3.884982 6.083953 5.895802 7.091504 43 H 2.764603 3.471912 5.188662 5.366892 6.681515 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493208 13.745535 13.970163 12.973705 11.643834 33 H 9.498311 10.850259 11.413171 10.727716 9.359769 34 H 8.962881 10.244999 10.626665 9.803711 8.458305 35 H 11.201295 12.229966 12.146688 11.013639 9.866370 36 H 6.255070 7.328269 7.317881 6.226177 4.926140 37 H 2.887111 4.220865 5.270230 5.310323 4.321314 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293026 9.444481 9.556878 8.540182 7.252708 43 H 7.687542 8.938771 9.299969 8.493718 7.168748 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831560 4.165781 0.000000 34 H 12.013474 5.238506 3.875903 0.000000 35 H 13.355219 6.164708 7.358831 4.263576 0.000000 36 H 8.635705 6.801080 5.435290 4.512456 5.832549 37 H 6.602009 10.685017 7.203389 6.999356 10.109038 38 H 4.578053 12.489505 9.224477 8.874891 11.477305 39 H 2.673838 14.627099 11.563630 11.055512 13.195565 40 H 2.675626 13.320267 11.360267 10.322477 11.136373 41 H 4.595024 10.901837 8.938366 7.911467 9.008116 42 H 10.880655 4.589689 3.830945 4.538115 6.141061 43 H 10.674802 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610430 2.214428 0.000000 39 H 8.328961 4.661642 2.450510 0.000000 40 H 6.550367 6.335737 4.961985 4.307489 0.000000 41 H 4.118323 4.806587 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464461 10.375930 8.880130 43 H 3.312612 6.016213 7.647915 9.758737 9.028030 41 42 43 41 H 0.000000 42 H 6.517073 0.000000 43 H 6.661460 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999368971 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2993 857. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000374 -0.000000045 -0.000000105 2 9 -0.000001383 0.000000858 0.000000597 3 9 0.000000159 -0.000000110 -0.000000076 4 8 -0.000000892 -0.000000055 -0.000000198 5 1 -0.000000954 0.000000172 0.000000023 6 7 -0.000001676 -0.000000560 -0.000000806 7 7 -0.000000929 -0.000000537 -0.000000637 8 7 -0.000000951 -0.000000524 -0.000000652 9 7 0.000000472 0.000000005 0.000000067 10 7 0.000002608 0.000000212 0.000000609 11 6 -0.000001372 -0.000000561 -0.000000747 12 6 -0.000001378 -0.000000533 -0.000000726 13 6 -0.000000525 -0.000000482 -0.000000553 14 6 -0.000000482 -0.000000114 -0.000000193 15 6 -0.000000552 0.000000166 0.000000057 16 6 -0.000000932 0.000000398 0.000000249 17 6 -0.000000995 0.000000615 0.000000447 18 6 -0.000000629 0.000000661 0.000000502 19 6 -0.000000240 0.000000379 0.000000339 20 6 -0.000000240 0.000000129 0.000000091 21 6 -0.000000039 -0.000000076 -0.000000098 22 6 0.000000047 -0.000000039 0.000000004 23 6 0.000000063 0.000000005 0.000000014 24 6 0.000000513 0.000000015 0.000000100 25 6 0.000000945 0.000000068 0.000000205 26 6 0.000000975 0.000000060 0.000000216 27 6 0.000001400 0.000000103 0.000000319 28 6 0.000001808 0.000000138 0.000000418 29 6 0.000001791 0.000000136 0.000000407 30 6 0.000001360 0.000000098 0.000000302 31 6 0.000002251 0.000000180 0.000000527 32 1 -0.000001492 -0.000000568 -0.000000776 33 1 -0.000001481 -0.000000544 -0.000000749 34 1 -0.000001240 0.000000407 0.000000194 35 1 -0.000000677 0.000000842 0.000000696 36 1 0.000000262 -0.000000087 -0.000000043 37 1 -0.000000024 0.000000020 0.000000009 38 1 0.000000665 0.000000036 0.000000138 39 1 0.000001423 0.000000105 0.000000325 40 1 0.000002098 0.000000164 0.000000484 41 1 0.000001332 0.000000091 0.000000299 42 1 -0.000000213 -0.000000565 -0.000000568 43 1 -0.000000501 -0.000000667 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= 1.82D-12 DEPred=-5.02D-12 R=-3.62D-01 Trust test=-3.62D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00328 0.00516 0.00609 0.00870 Eigenvalues --- 0.01143 0.01489 0.01529 0.01693 0.01791 Eigenvalues --- 0.01806 0.01851 0.01906 0.02033 0.02064 Eigenvalues --- 0.02077 0.02118 0.02129 0.02132 0.02172 Eigenvalues --- 0.02176 0.02180 0.02201 0.02208 0.02235 Eigenvalues --- 0.02321 0.02373 0.02415 0.02475 0.02512 Eigenvalues --- 0.02521 0.03994 0.04698 0.04952 0.05450 Eigenvalues --- 0.05627 0.06243 0.06644 0.07196 0.07317 Eigenvalues --- 0.07552 0.08459 0.09374 0.11475 0.12741 Eigenvalues --- 0.14872 0.15691 0.15829 0.15903 0.15955 Eigenvalues --- 0.15999 0.16006 0.16014 0.16036 0.16084 Eigenvalues --- 0.16194 0.16340 0.18704 0.20994 0.22023 Eigenvalues --- 0.22579 0.22914 0.23062 0.23615 0.23762 Eigenvalues --- 0.23929 0.24169 0.24235 0.24758 0.25017 Eigenvalues --- 0.25121 0.25332 0.25433 0.25817 0.26254 Eigenvalues --- 0.27431 0.28399 0.31697 0.33298 0.34320 Eigenvalues --- 0.34371 0.34733 0.34985 0.35239 0.35323 Eigenvalues --- 0.35356 0.35391 0.35446 0.35568 0.35819 Eigenvalues --- 0.35863 0.36015 0.36419 0.36685 0.39811 Eigenvalues --- 0.40418 0.40617 0.41253 0.41757 0.42391 Eigenvalues --- 0.42972 0.43765 0.44801 0.45573 0.45734 Eigenvalues --- 0.46483 0.46559 0.46766 0.47224 0.48539 Eigenvalues --- 0.49274 0.50436 0.51442 0.51718 0.52179 Eigenvalues --- 0.53542 0.54048 0.54265 0.56173 0.57691 Eigenvalues --- 0.59775 0.65959 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.57986892D-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: 0.58637 0.41363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 -0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R32 2.05073 -0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 0.00000 2.78027 R36 2.64893 0.00000 0.00000 -0.00000 0.00000 2.64893 R37 2.65044 0.00000 0.00000 -0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 0.00000 -0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 -0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 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0.06818 D59 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 0.00000 0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 -0.00000 0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 0.00000 0.00000 0.08322 D65 0.08243 -0.00000 -0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 -0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07761 D72 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 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-0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.682060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190559 5.354167 7.722182 2 9 0 -0.344526 7.429234 1.436068 3 9 0 2.935141 10.161297 4.811867 4 8 0 2.705755 5.928618 5.037235 5 1 0 1.759420 5.737545 4.980960 6 7 0 5.192623 6.072521 1.650573 7 7 0 4.919236 8.139513 2.530346 8 7 0 4.746431 7.191429 3.479227 9 7 0 1.871138 7.726693 8.747188 10 7 0 -0.084936 9.145671 15.957160 11 6 0 5.184569 7.417915 1.456261 12 6 0 4.908875 5.969388 2.936613 13 6 0 4.399112 7.547556 4.832575 14 6 0 2.894337 7.321018 5.129448 15 6 0 2.003148 8.103149 4.109641 16 6 0 1.188486 7.401967 3.214670 17 6 0 0.434631 8.117164 2.295485 18 6 0 0.418942 9.513304 2.278933 19 6 0 1.253187 10.205701 3.141519 20 6 0 2.035446 9.495669 4.013357 21 6 0 2.541212 7.843406 6.467310 22 6 0 2.191480 7.121870 7.591935 23 6 0 1.765993 5.502242 9.344301 24 6 0 1.638467 6.848957 9.729027 25 6 0 1.271439 7.318931 11.074023 26 6 0 1.087550 6.426578 12.139297 27 6 0 0.738674 6.891999 13.397548 28 6 0 0.569119 8.267478 13.607050 29 6 0 0.752791 9.169274 12.548745 30 6 0 1.101064 8.693370 11.295463 31 6 0 0.208537 8.751646 14.903261 32 1 0 5.386032 7.880502 0.499300 33 1 0 4.813229 5.058808 3.509894 34 1 0 1.163153 6.319373 3.177388 35 1 0 -0.289605 10.011614 1.616961 36 1 0 2.550900 8.921257 6.593029 37 1 0 1.619746 4.619168 9.951731 38 1 0 1.218903 5.359189 11.999994 39 1 0 0.598475 6.196756 14.217775 40 1 0 0.621472 10.233086 12.713788 41 1 0 1.244317 9.382831 10.471218 42 1 0 4.654202 8.595579 4.973486 43 1 0 4.976276 6.932567 5.527165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088567 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793628 4.952219 4.244877 0.000000 5 H 2.801277 4.455857 4.580446 0.967070 0.000000 6 N 6.811230 5.704972 5.639866 4.204129 4.794848 7 N 6.492996 5.423018 3.637250 4.008996 4.664696 8 N 5.283056 5.490801 3.725160 2.861195 3.645712 9 N 2.604140 7.645268 4.748279 4.206354 4.260711 10 N 9.347098 14.624488 11.591804 11.721013 11.640186 11 C 7.244647 5.529143 4.883253 4.602814 5.194111 12 C 5.537997 5.655175 4.998430 3.044341 3.761937 13 C 4.247175 5.835440 2.995878 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953834 15 C 4.543399 3.621287 2.365947 2.466308 2.532722 16 C 5.051266 2.348253 3.635346 2.791882 2.493200 17 C 6.337703 1.348677 4.094289 4.179107 3.824844 18 C 7.075733 2.374163 3.628623 5.068305 4.832617 19 C 6.737842 3.629051 2.370866 4.898687 4.858418 20 C 5.561608 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814845 2.875463 2.395538 2.693527 22 C 1.772495 6.664871 4.185681 2.866151 2.986674 23 C 1.683287 8.408790 6.604291 4.428969 4.369686 24 C 2.562544 8.546471 6.068890 4.898882 4.877910 25 C 3.992483 9.773111 7.075419 6.358698 6.313820 26 C 4.677350 10.845058 8.429291 7.301085 7.222740 27 C 6.056623 12.022436 9.445988 8.642474 8.556497 28 C 6.763736 12.233978 9.302680 9.136587 9.067900 29 C 6.318064 11.301480 8.099756 8.410631 8.370271 30 C 5.010551 10.044672 6.896061 7.027397 7.003091 31 C 8.187746 13.543262 10.547878 10.561443 10.485328 32 H 8.292372 5.824128 5.459590 5.620194 6.150597 33 H 4.970816 6.043352 5.590862 2.744228 3.456945 34 H 4.758396 2.556772 4.535619 2.447722 1.986688 35 H 8.069495 2.589290 4.541896 6.110754 5.812285 36 H 3.758851 6.099498 2.204059 3.376443 3.655302 37 H 2.415976 9.179943 7.672265 5.200610 5.096944 38 H 4.386778 10.877773 8.813335 7.142478 7.049976 39 H 6.740728 12.875569 10.471327 9.423101 9.320806 40 H 7.154161 11.661119 8.233989 9.044454 9.016731 41 H 4.968169 9.379494 5.957613 6.602693 6.610323 42 H 4.912395 6.233857 2.330830 3.303512 4.067945 43 H 3.881967 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008152 6.936170 6.025382 0.000000 10 N 15.555556 14.364311 13.522573 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525105 12 C 1.321002 2.207850 1.346924 6.788133 14.302502 13 C 3.595904 2.433352 1.441876 4.663362 12.100291 14 C 4.352406 3.394920 2.484004 3.781475 11.377380 15 C 4.510345 3.316484 2.958759 4.654674 12.075209 16 C 4.499660 3.864036 3.573974 5.583924 12.924131 17 C 5.218713 4.490806 4.566163 6.621216 13.710184 18 C 5.917926 4.712022 5.055587 6.865798 13.692441 19 C 5.901293 4.252362 4.626298 6.160428 12.928840 20 C 5.221921 3.514929 3.597813 5.056227 12.135607 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738529 5.839173 4.842208 1.342773 8.902518 23 C 8.441591 7.957897 6.792309 2.305598 7.773700 24 C 8.859814 8.015609 6.988328 1.337372 6.858181 25 C 10.282540 9.325996 8.353009 2.437226 5.387185 26 C 11.268998 10.485605 9.432350 3.716277 4.831590 27 C 12.589704 11.710230 10.701629 4.858502 3.508416 28 C 13.005844 11.900978 11.008207 5.060233 2.592687 29 C 12.168490 10.898991 10.105305 4.217058 3.509934 30 C 10.799704 9.576663 8.754317 2.832170 4.831417 31 C 14.410155 13.253469 12.390937 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446202 33 H 2.151424 3.234423 2.133888 6.572881 13.986740 34 H 4.316101 4.223710 3.700199 5.788304 13.147937 35 H 6.750734 5.609907 6.064910 7.792934 14.367779 36 H 6.286642 4.767131 4.184307 2.555281 9.730619 37 H 9.153519 8.851916 7.634526 3.342279 7.711053 38 H 11.108997 10.540252 9.402342 4.075688 5.629973 39 H 13.381188 12.611078 11.554710 5.821314 3.491219 40 H 12.672823 11.249725 10.561443 4.855676 3.492985 41 H 10.215236 8.837891 8.121267 2.471432 5.649665 42 H 4.206836 2.499435 2.052548 4.768778 11.975105 43 H 3.976739 3.231238 2.076990 4.543244 11.802478 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365883 3.996360 3.598185 2.565707 1.398679 17 C 4.873925 5.004283 4.741138 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105645 5.599321 4.452219 3.868673 2.433193 20 C 4.557716 4.674466 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432198 22 C 6.833207 5.512212 3.559342 2.568562 3.622810 23 C 8.807817 7.152231 5.610018 4.727165 5.850011 24 C 9.018714 7.589869 5.664313 4.791260 5.769185 25 C 10.383821 9.014969 6.985005 6.162124 7.046490 26 C 11.484580 9.975017 8.100076 7.294003 8.253763 27 C 12.752917 11.299246 9.337416 8.555257 9.451508 28 C 13.025583 11.746188 9.600966 8.841502 9.606468 29 C 12.072742 10.950132 8.687054 7.940292 8.597587 30 C 10.729011 9.580704 7.345675 6.566500 7.266234 31 C 14.400054 13.154270 10.974037 10.236584 10.960996 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510084 3.769734 3.836601 2.794786 2.180949 35 H 6.059676 6.716045 6.196436 5.451088 3.887468 36 H 5.965118 5.257657 2.898645 2.195629 2.671433 37 H 9.628808 7.864690 6.519669 5.672652 6.812865 38 H 11.451426 9.804750 8.140920 7.338955 8.390592 39 H 13.615422 12.078736 10.215257 9.441008 10.381802 40 H 12.469120 11.495830 9.143093 8.436129 8.970898 41 H 10.032743 9.047146 6.716790 5.958871 6.533229 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550268 4.681534 4.983482 4.277889 3.001277 22 C 4.499433 5.668290 6.090061 5.495144 4.297149 23 C 6.443201 7.635192 8.235448 7.801282 6.666261 24 C 6.553255 7.636434 8.005616 7.403475 6.311225 25 C 7.860229 8.854387 9.104704 8.441469 7.427982 26 C 8.978337 10.009248 10.353826 9.760595 8.737776 27 C 10.205557 11.173598 11.427908 10.790342 9.824651 28 C 10.446735 11.313364 11.397407 10.665458 9.782511 29 C 9.509898 10.312008 10.280995 9.477367 8.637395 30 C 8.183800 9.042995 9.079394 8.294401 7.385515 31 C 11.806993 12.625756 12.649034 11.897233 11.067122 32 H 5.022113 5.272443 5.523143 5.428469 5.117009 33 H 4.326236 5.477267 6.377111 6.268980 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946863 4.857371 4.848422 3.904712 2.692648 37 H 7.301913 8.500505 9.179669 8.816048 7.695281 38 H 9.019744 10.119240 10.601681 10.097645 9.031256 39 H 11.084627 12.077078 12.392242 11.797615 10.820252 40 H 9.928241 10.632642 10.461611 9.593130 8.845372 41 H 7.522262 8.312648 8.234792 7.375750 6.507119 42 H 4.065628 5.020493 5.102966 4.185153 2.930852 43 H 4.462659 5.698558 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730813 3.021041 2.508250 1.401755 27 C 7.223747 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476127 5.552626 4.974150 3.757539 2.422307 30 C 5.109552 4.168302 3.799009 2.478787 1.402550 31 C 8.799520 7.748789 6.624677 5.695404 4.224393 32 H 6.611469 7.815763 9.848596 10.014798 11.360898 33 H 4.654284 5.271893 6.597166 7.208423 8.652658 34 H 3.878829 4.603226 6.249955 6.590171 7.960382 35 H 6.020012 7.085670 9.179963 8.917706 9.956075 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944414 38 H 6.207288 4.846023 2.715231 2.748224 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958050 6.194995 5.919819 4.625517 3.406404 41 H 4.481411 3.781445 4.074440 2.669591 2.150301 42 H 2.694810 3.884983 6.083956 5.895805 7.091508 43 H 2.764604 3.471916 5.188668 5.366899 6.681522 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493213 13.745540 13.970165 12.973703 11.643832 33 H 9.498320 10.850267 11.413177 10.727717 9.359770 34 H 8.962870 10.244987 10.626657 9.803707 8.458301 35 H 11.201277 12.229947 12.146673 11.013630 9.866364 36 H 6.255071 7.328269 7.317880 6.226175 4.926138 37 H 2.887111 4.220865 5.270231 5.310325 4.321316 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293035 9.444489 9.556882 8.540181 7.252706 43 H 7.687555 8.938783 9.299976 8.493719 7.168749 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831566 4.165781 0.000000 34 H 12.013465 5.238509 3.875905 0.000000 35 H 13.355203 6.164710 7.358831 4.263576 0.000000 36 H 8.635704 6.801079 5.435290 4.512455 5.832547 37 H 6.602010 10.685020 7.203394 6.999350 10.109030 38 H 4.578053 12.489513 9.224490 8.874877 11.477284 39 H 2.673838 14.627106 11.563641 11.055498 13.195543 40 H 2.675626 13.320262 11.360266 10.322475 11.136368 41 H 4.595024 10.901832 8.938364 7.911467 9.008116 42 H 10.880659 4.589689 3.830945 4.538117 6.141062 43 H 10.674810 5.132826 2.758068 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610432 2.214427 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550364 6.335738 4.961985 4.307489 0.000000 41 H 4.118320 4.806588 4.304357 4.960330 2.477900 42 H 2.674485 7.057102 8.464474 10.375941 8.880125 43 H 3.312613 6.016219 7.647933 9.758753 9.028028 41 42 43 41 H 0.000000 42 H 6.517066 0.000000 43 H 6.661454 1.782106 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): 0.3149042 0.0583592 0.0551951 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 2801.6000524791 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3202 994. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000392 -0.000000045 -0.000000026 2 9 -0.000001389 0.000000846 0.000000582 3 9 0.000000182 -0.000000070 -0.000000039 4 8 -0.000000873 -0.000000059 -0.000000193 5 1 -0.000000944 0.000000175 0.000000020 6 7 -0.000001654 -0.000000558 -0.000000851 7 7 -0.000000944 -0.000000596 -0.000000582 8 7 -0.000000939 -0.000000492 -0.000000661 9 7 0.000000502 -0.000000062 0.000000104 10 7 0.000002618 0.000000199 0.000000579 11 6 -0.000001367 -0.000000567 -0.000000767 12 6 -0.000001408 -0.000000483 -0.000000685 13 6 -0.000000496 -0.000000506 -0.000000595 14 6 -0.000000534 -0.000000059 -0.000000197 15 6 -0.000000553 0.000000076 0.000000073 16 6 -0.000000898 0.000000424 0.000000273 17 6 -0.000000995 0.000000613 0.000000447 18 6 -0.000000703 0.000000532 0.000000453 19 6 -0.000000249 0.000000670 0.000000314 20 6 -0.000000212 -0.000000031 0.000000115 21 6 -0.000000059 -0.000000105 -0.000000047 22 6 0.000000030 -0.000000002 -0.000000013 23 6 0.000000070 0.000000006 -0.000000030 24 6 0.000000499 0.000000057 0.000000026 25 6 0.000000944 0.000000063 0.000000209 26 6 0.000000987 0.000000067 0.000000197 27 6 0.000001417 0.000000044 0.000000312 28 6 0.000001823 0.000000099 0.000000381 29 6 0.000001788 0.000000178 0.000000346 30 6 0.000001360 0.000000072 0.000000272 31 6 0.000002210 0.000000236 0.000000663 32 1 -0.000001486 -0.000000569 -0.000000777 33 1 -0.000001479 -0.000000556 -0.000000748 34 1 -0.000001241 0.000000420 0.000000188 35 1 -0.000000663 0.000000851 0.000000686 36 1 0.000000268 -0.000000104 -0.000000041 37 1 -0.000000009 0.000000047 -0.000000006 38 1 0.000000686 0.000000052 0.000000151 39 1 0.000001443 0.000000113 0.000000341 40 1 0.000002075 0.000000177 0.000000492 41 1 0.000001311 0.000000086 0.000000305 42 1 -0.000000219 -0.000000575 -0.000000563 43 1 -0.000000508 -0.000000661 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002618 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= 2.59D-11 DEPred=-1.68D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00297 0.00515 0.00576 0.00862 Eigenvalues --- 0.01142 0.01479 0.01530 0.01690 0.01790 Eigenvalues --- 0.01812 0.01834 0.01924 0.02020 0.02065 Eigenvalues --- 0.02071 0.02124 0.02131 0.02137 0.02170 Eigenvalues --- 0.02176 0.02178 0.02201 0.02210 0.02239 Eigenvalues --- 0.02316 0.02374 0.02415 0.02478 0.02512 Eigenvalues --- 0.02528 0.04000 0.04706 0.04934 0.05456 Eigenvalues --- 0.05618 0.06247 0.06641 0.07116 0.07309 Eigenvalues --- 0.07563 0.08459 0.09370 0.11492 0.12728 Eigenvalues --- 0.14726 0.15679 0.15820 0.15906 0.15951 Eigenvalues --- 0.15997 0.16006 0.16018 0.16039 0.16083 Eigenvalues --- 0.16207 0.16346 0.18626 0.21093 0.22021 Eigenvalues --- 0.22576 0.22910 0.23058 0.23635 0.23766 Eigenvalues --- 0.23924 0.24177 0.24225 0.24749 0.25023 Eigenvalues --- 0.25126 0.25333 0.25433 0.25817 0.26250 Eigenvalues --- 0.27421 0.28403 0.31708 0.33221 0.34341 Eigenvalues --- 0.34382 0.34750 0.34986 0.35240 0.35324 Eigenvalues --- 0.35355 0.35392 0.35446 0.35569 0.35819 Eigenvalues --- 0.35860 0.36007 0.36416 0.36739 0.39788 Eigenvalues --- 0.40434 0.40836 0.41340 0.41746 0.42383 Eigenvalues --- 0.42933 0.43665 0.44741 0.45554 0.45752 Eigenvalues --- 0.46472 0.46568 0.46784 0.47238 0.48565 Eigenvalues --- 0.49342 0.50343 0.51471 0.51796 0.52176 Eigenvalues --- 0.53544 0.54087 0.54271 0.56238 0.57714 Eigenvalues --- 0.59750 0.65863 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.48679854D-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: 0.27471 0.72529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 -0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 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-0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.881197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190552 5.354167 7.722180 2 9 0 -0.344519 7.429239 1.436058 3 9 0 2.935139 10.161297 4.811868 4 8 0 2.705749 5.928618 5.037234 5 1 0 1.759414 5.737547 4.980958 6 7 0 5.192624 6.072518 1.650577 7 7 0 4.919238 8.139510 2.530349 8 7 0 4.746430 7.191427 3.479230 9 7 0 1.871134 7.726693 8.747188 10 7 0 -0.084927 9.145669 15.957164 11 6 0 5.184572 7.417912 1.456265 12 6 0 4.908873 5.969385 2.936616 13 6 0 4.399109 7.547554 4.832577 14 6 0 2.894332 7.321018 5.129448 15 6 0 2.003147 8.103150 4.109638 16 6 0 1.188487 7.401969 3.214665 17 6 0 0.434636 8.117168 2.295477 18 6 0 0.418948 9.513307 2.278926 19 6 0 1.253190 10.205703 3.141515 20 6 0 2.035446 9.495670 4.013355 21 6 0 2.541207 7.843407 6.467310 22 6 0 2.191475 7.121871 7.591935 23 6 0 1.765988 5.502242 9.344301 24 6 0 1.638465 6.848957 9.729027 25 6 0 1.271438 7.318930 11.074024 26 6 0 1.087563 6.426579 12.139301 27 6 0 0.738689 6.891999 13.397553 28 6 0 0.569123 8.267477 13.607052 29 6 0 0.752782 9.169272 12.548745 30 6 0 1.101053 8.693369 11.295462 31 6 0 0.208543 8.751645 14.903265 32 1 0 5.386038 7.880499 0.499305 33 1 0 4.813225 5.058806 3.509897 34 1 0 1.163153 6.319376 3.177382 35 1 0 -0.289596 10.011618 1.616951 36 1 0 2.550895 8.921258 6.593029 37 1 0 1.619740 4.619169 9.951730 38 1 0 1.218926 5.359191 11.999999 39 1 0 0.598502 6.196757 14.217781 40 1 0 0.621454 10.233084 12.713786 41 1 0 1.244295 9.382829 10.471215 42 1 0 4.654200 8.595577 4.973489 43 1 0 4.976270 6.932565 5.527169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088571 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811228 5.704969 5.639869 4.204129 4.794849 7 N 6.492994 5.423016 3.637252 4.008996 4.664697 8 N 5.283054 5.490799 3.725161 2.861195 3.645712 9 N 2.604140 7.645274 4.748278 4.206354 4.260712 10 N 9.347098 14.624501 11.591804 11.721013 11.640188 11 C 7.244646 5.529140 4.883255 4.602814 5.194111 12 C 5.537995 5.655173 4.998432 3.044341 3.761938 13 C 4.247173 5.835439 2.995878 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051269 2.348253 3.635346 2.791882 2.493201 17 C 6.337706 1.348677 4.094289 4.179107 3.824845 18 C 7.075736 2.374163 3.628623 5.068305 4.832617 19 C 6.737844 3.629052 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814847 2.875463 2.395538 2.693527 22 C 1.772496 6.664875 4.185680 2.866151 2.986675 23 C 1.683287 8.408796 6.604290 4.428969 4.369688 24 C 2.562544 8.546478 6.068889 4.898881 4.877912 25 C 3.992483 9.773120 7.075418 6.358698 6.313822 26 C 4.677350 10.845072 8.429290 7.301085 7.222743 27 C 6.056623 12.022450 9.445987 8.642473 8.556501 28 C 6.763736 12.233989 9.302680 9.136586 9.067902 29 C 6.318064 11.301486 8.099756 8.410631 8.370271 30 C 5.010551 10.044677 6.896062 7.027397 7.003091 31 C 8.187746 13.543274 10.547877 10.561443 10.485330 32 H 8.292371 5.824125 5.459593 5.620194 6.150598 33 H 4.970813 6.043350 5.590864 2.744228 3.456945 34 H 4.758399 2.556772 4.535619 2.447722 1.986690 35 H 8.069499 2.589290 4.541896 6.110754 5.812286 36 H 3.758851 6.099499 2.204058 3.376443 3.655301 37 H 2.415976 9.179950 7.672264 5.200610 5.096946 38 H 4.386777 10.877790 8.813333 7.142478 7.049980 39 H 6.740728 12.875587 10.471325 9.423101 9.320810 40 H 7.154161 11.661123 8.233990 9.044454 9.016730 41 H 4.968169 9.379494 5.957614 6.602693 6.610321 42 H 4.912393 6.233855 2.330831 3.303512 4.067945 43 H 3.881963 6.730132 3.886205 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008151 6.936169 6.025381 0.000000 10 N 15.555553 14.364309 13.522570 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525103 12 C 1.321002 2.207850 1.346924 6.788132 14.302499 13 C 3.595904 2.433352 1.441876 4.663360 12.100288 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510345 3.316484 2.958759 4.654677 12.075213 16 C 4.499659 3.864034 3.573973 5.583929 12.924138 17 C 5.218711 4.490804 4.566162 6.621221 13.710195 18 C 5.917925 4.712021 5.055586 6.865803 13.692452 19 C 5.901293 4.252362 4.626298 6.160432 12.928847 20 C 5.221921 3.514930 3.597813 5.056229 12.135611 21 C 5.776415 4.608944 3.770504 2.379173 9.932261 22 C 6.738528 5.839172 4.842207 1.342773 8.902518 23 C 8.441589 7.957895 6.792306 2.305598 7.773700 24 C 8.859811 8.015608 6.988325 1.337372 6.858181 25 C 10.282538 9.325994 8.353006 2.437226 5.387184 26 C 11.268993 10.485601 9.432344 3.716276 4.831590 27 C 12.589699 11.710225 10.701624 4.858501 3.508416 28 C 13.005841 11.900976 11.008204 5.060233 2.592687 29 C 12.168490 10.898992 10.105305 4.217058 3.509934 30 C 10.799704 9.576664 8.754318 2.832170 4.831417 31 C 14.410153 13.253467 12.390934 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572879 13.986736 34 H 4.316099 4.223708 3.700196 5.788308 13.147945 35 H 6.750732 5.609905 6.064909 7.792940 14.367792 36 H 6.286643 4.767132 4.184307 2.555281 9.730619 37 H 9.153516 8.851914 7.634524 3.342279 7.711052 38 H 11.108990 10.540245 9.402334 4.075687 5.629974 39 H 13.381181 12.611072 11.554703 5.821314 3.491219 40 H 12.672825 11.249728 10.561445 4.855676 3.492985 41 H 10.215239 8.837895 8.121270 2.471433 5.649665 42 H 4.206836 2.499435 2.052548 4.768776 11.975101 43 H 3.976739 3.231238 2.076990 4.543240 11.802472 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365882 3.996359 3.598184 2.565707 1.398679 17 C 4.873923 5.004281 4.741137 3.836059 2.398250 18 C 5.270543 5.757722 5.121230 4.365677 2.801738 19 C 5.105645 5.599321 4.452219 3.868673 2.433193 20 C 4.557716 4.674466 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512211 3.559341 2.568562 3.622812 23 C 8.807815 7.152228 5.610015 4.727165 5.850014 24 C 9.018712 7.589866 5.664310 4.791260 5.769188 25 C 10.383819 9.014966 6.985002 6.162124 7.046493 26 C 11.484575 9.975011 8.100070 7.294003 8.253767 27 C 12.752913 11.299240 9.337410 8.555256 9.451513 28 C 13.025581 11.746185 9.600963 8.841502 9.606472 29 C 12.072743 10.950132 8.687054 7.940293 8.597590 30 C 10.729012 9.580704 7.345675 6.566500 7.266236 31 C 14.400052 13.154267 10.974034 10.236584 10.961000 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510081 3.769732 3.836600 2.794785 2.180949 35 H 6.059674 6.716044 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628806 7.864687 6.519667 5.672652 6.812868 38 H 11.451419 9.804742 8.140911 7.338953 8.390597 39 H 13.615416 12.078729 10.215250 9.441007 10.381807 40 H 12.469122 11.495831 9.143095 8.436130 8.970900 41 H 10.032746 9.047149 6.716793 5.958872 6.533230 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681535 4.983484 4.277890 3.001277 22 C 4.499436 5.668294 6.090064 5.495147 4.297150 23 C 6.443206 7.635198 8.235453 7.801286 6.666263 24 C 6.553260 7.636440 8.005622 7.403479 6.311228 25 C 7.860235 8.854394 9.104712 8.441474 7.427984 26 C 8.978346 10.009259 10.353837 9.760603 8.737780 27 C 10.205566 11.173610 11.427920 10.790350 9.824655 28 C 10.446742 11.313373 11.397416 10.665465 9.782515 29 C 9.509902 10.312014 10.281001 9.477372 8.637398 30 C 8.183803 9.042999 9.079399 8.294405 7.385517 31 C 11.807001 12.625766 12.649044 11.897240 11.067126 32 H 5.022112 5.272441 5.523142 5.428469 5.117010 33 H 4.326234 5.477265 6.377111 6.268980 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904713 2.692648 37 H 7.301918 8.500510 9.179674 8.816051 7.695283 38 H 9.019754 10.119254 10.601694 10.097654 9.031260 39 H 11.084637 12.077093 12.392256 11.797625 10.820257 40 H 9.928244 10.632645 10.461615 9.593134 8.845375 41 H 7.522262 8.312648 8.234793 7.375751 6.507120 42 H 4.065627 5.020492 5.102965 4.185152 2.930853 43 H 4.462658 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815763 9.848594 10.014797 11.360897 33 H 4.654284 5.271891 6.597162 7.208420 8.652654 34 H 3.878830 4.603229 6.249960 6.590176 7.960388 35 H 6.020014 7.085674 9.179969 8.917714 9.956084 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207287 4.846022 2.715231 2.748223 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074439 2.669591 2.150301 42 H 2.694810 3.884982 6.083953 5.895802 7.091504 43 H 2.764603 3.471913 5.188663 5.366894 6.681516 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493209 13.745536 13.970163 12.973704 11.643833 33 H 9.498314 10.850261 11.413173 10.727716 9.359770 34 H 8.962878 10.244996 10.626664 9.803711 8.458304 35 H 11.201291 12.229962 12.146685 11.013637 9.866370 36 H 6.255070 7.328269 7.317881 6.226177 4.926140 37 H 2.887111 4.220865 5.270230 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293028 9.444483 9.556879 8.540181 7.252707 43 H 7.687545 8.938774 9.299971 8.493718 7.168748 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831562 4.165781 0.000000 34 H 12.013473 5.238507 3.875903 0.000000 35 H 13.355216 6.164708 7.358830 4.263576 0.000000 36 H 8.635705 6.801080 5.435290 4.512456 5.832549 37 H 6.602009 10.685018 7.203390 6.999354 10.109036 38 H 4.578053 12.489507 9.224481 8.874888 11.477300 39 H 2.673838 14.627101 11.563633 11.055509 13.195560 40 H 2.675626 13.320265 11.360267 10.322477 11.136373 41 H 4.595024 10.901835 8.938365 7.911467 9.008117 42 H 10.880656 4.589689 3.830945 4.538116 6.141061 43 H 10.674804 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214428 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550366 6.335737 4.961985 4.307489 0.000000 41 H 4.118322 4.806587 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464464 10.375933 8.880128 43 H 3.312613 6.016214 7.647920 9.758741 9.028029 41 42 43 41 H 0.000000 42 H 6.517070 0.000000 43 H 6.661458 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999780647 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000011 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3492 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2451 2229. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.78D-09 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 -0.000000033 -0.000000122 2 9 -0.000001367 0.000000875 0.000000619 3 9 0.000000117 -0.000000142 -0.000000116 4 8 -0.000000881 -0.000000077 -0.000000203 5 1 -0.000000941 0.000000191 0.000000026 6 7 -0.000001680 -0.000000569 -0.000000770 7 7 -0.000000920 -0.000000490 -0.000000689 8 7 -0.000000938 -0.000000550 -0.000000651 9 7 0.000000489 0.000000012 0.000000066 10 7 0.000002603 0.000000219 0.000000628 11 6 -0.000001380 -0.000000543 -0.000000734 12 6 -0.000001378 -0.000000584 -0.000000753 13 6 -0.000000532 -0.000000487 -0.000000520 14 6 -0.000000493 -0.000000143 -0.000000164 15 6 -0.000000538 0.000000191 0.000000072 16 6 -0.000000986 0.000000384 0.000000194 17 6 -0.000000999 0.000000611 0.000000432 18 6 -0.000000623 0.000000656 0.000000515 19 6 -0.000000232 0.000000312 0.000000352 20 6 -0.000000197 0.000000236 0.000000113 21 6 -0.000000042 -0.000000068 -0.000000097 22 6 0.000000049 -0.000000039 -0.000000042 23 6 0.000000056 0.000000012 0.000000029 24 6 0.000000483 0.000000006 0.000000140 25 6 0.000000952 0.000000058 0.000000204 26 6 0.000000980 0.000000073 0.000000214 27 6 0.000001403 0.000000128 0.000000322 28 6 0.000001806 0.000000158 0.000000420 29 6 0.000001776 0.000000116 0.000000433 30 6 0.000001349 0.000000096 0.000000323 31 6 0.000002267 0.000000156 0.000000467 32 1 -0.000001491 -0.000000568 -0.000000775 33 1 -0.000001480 -0.000000533 -0.000000752 34 1 -0.000001237 0.000000399 0.000000193 35 1 -0.000000679 0.000000844 0.000000695 36 1 0.000000264 -0.000000084 -0.000000040 37 1 -0.000000021 0.000000006 0.000000021 38 1 0.000000667 0.000000032 0.000000138 39 1 0.000001423 0.000000105 0.000000323 40 1 0.000002101 0.000000152 0.000000480 41 1 0.000001335 0.000000097 0.000000293 42 1 -0.000000213 -0.000000552 -0.000000570 43 1 -0.000000504 -0.000000666 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000012 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 DE= -1.96D-11 DEPred=-3.88D-12 R= 5.04D+00 Trust test= 5.04D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00317 0.00516 0.00640 0.00865 Eigenvalues --- 0.01138 0.01490 0.01531 0.01694 0.01791 Eigenvalues --- 0.01798 0.01848 0.01900 0.02027 0.02064 Eigenvalues --- 0.02075 0.02115 0.02129 0.02133 0.02172 Eigenvalues --- 0.02176 0.02179 0.02201 0.02207 0.02236 Eigenvalues --- 0.02322 0.02375 0.02414 0.02475 0.02510 Eigenvalues --- 0.02519 0.04007 0.04696 0.04952 0.05436 Eigenvalues --- 0.05622 0.06244 0.06649 0.07144 0.07327 Eigenvalues --- 0.07547 0.08458 0.09371 0.11522 0.12719 Eigenvalues --- 0.14856 0.15691 0.15832 0.15907 0.15954 Eigenvalues --- 0.15999 0.16006 0.16018 0.16036 0.16089 Eigenvalues --- 0.16198 0.16338 0.18742 0.20854 0.22022 Eigenvalues --- 0.22586 0.22899 0.23067 0.23595 0.23763 Eigenvalues --- 0.23926 0.24177 0.24252 0.24761 0.25015 Eigenvalues --- 0.25121 0.25339 0.25444 0.25818 0.26239 Eigenvalues --- 0.27444 0.28415 0.31705 0.33365 0.34306 Eigenvalues --- 0.34369 0.34735 0.34987 0.35241 0.35322 Eigenvalues --- 0.35357 0.35389 0.35447 0.35570 0.35820 Eigenvalues --- 0.35866 0.36027 0.36408 0.36670 0.39824 Eigenvalues --- 0.40390 0.40485 0.41255 0.41753 0.42389 Eigenvalues --- 0.42959 0.43802 0.44812 0.45574 0.45765 Eigenvalues --- 0.46429 0.46557 0.46766 0.47230 0.48577 Eigenvalues --- 0.49321 0.50492 0.51429 0.51687 0.52188 Eigenvalues --- 0.53588 0.54031 0.54224 0.56181 0.57669 Eigenvalues --- 0.59793 0.65986 1.26482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.24882272D-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: 0.83681 0.16319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 -0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 -0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 -0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 -0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 -0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 -0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 -0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 -0.00000 0.00000 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0.00000 -3.12979 D41 2.00240 0.00000 0.00000 0.00000 0.00000 2.00241 D42 -1.08526 0.00000 0.00000 0.00000 0.00000 -1.08526 D43 -2.18297 0.00000 0.00000 0.00000 0.00000 -2.18297 D44 1.01255 0.00000 0.00000 0.00000 0.00000 1.01255 D45 0.11162 -0.00000 -0.00000 -0.00000 -0.00000 0.11162 D46 -3.02598 -0.00000 -0.00000 -0.00000 -0.00000 -3.02599 D47 -1.93236 -0.00000 -0.00000 -0.00000 -0.00000 -1.93236 D48 1.21322 -0.00000 -0.00000 -0.00000 -0.00000 1.21322 D49 2.25177 -0.00000 -0.00000 -0.00000 -0.00000 2.25177 D50 -0.88584 -0.00000 -0.00000 -0.00000 -0.00000 -0.88584 D51 -3.11141 -0.00000 -0.00000 -0.00000 -0.00000 -3.11141 D52 -0.02720 -0.00000 -0.00000 -0.00000 -0.00000 -0.02720 D53 -0.02158 -0.00000 0.00000 -0.00000 -0.00000 -0.02158 D54 3.06263 0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D57 -3.03569 0.00000 0.00000 0.00000 0.00000 -3.03569 D58 0.06818 0.00000 0.00000 0.00000 0.00000 0.06818 D59 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 0.00000 0.00000 -0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 -0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07761 D72 -3.12272 0.00000 0.00000 0.00000 0.00000 -3.12272 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D77 -3.13067 0.00000 -0.00000 -0.00000 -0.00000 -3.13067 D78 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D79 -3.08463 -0.00000 -0.00000 0.00000 -0.00000 -3.08463 D80 0.05727 -0.00000 -0.00000 0.00000 -0.00000 0.05727 D81 0.06747 -0.00000 -0.00000 0.00000 -0.00000 0.06747 D82 -3.07381 -0.00000 -0.00000 0.00000 -0.00000 -3.07381 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 -0.00000 0.00000 -0.00000 0.00759 D85 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 -0.00000 -0.00000 -0.00000 -3.13431 D87 3.13911 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 -0.00000 0.00000 -0.00218 D90 3.14068 -0.00000 0.00000 -0.00000 0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D94 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.962502D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190554 5.354167 7.722181 2 9 0 -0.344522 7.429238 1.436062 3 9 0 2.935140 10.161297 4.811868 4 8 0 2.705751 5.928618 5.037234 5 1 0 1.759416 5.737547 4.980958 6 7 0 5.192624 6.072518 1.650576 7 7 0 4.919237 8.139510 2.530348 8 7 0 4.746430 7.191427 3.479229 9 7 0 1.871135 7.726693 8.747188 10 7 0 -0.084930 9.145669 15.957163 11 6 0 5.184571 7.417912 1.456264 12 6 0 4.908874 5.969386 2.936615 13 6 0 4.399110 7.547555 4.832577 14 6 0 2.894334 7.321018 5.129448 15 6 0 2.003147 8.103150 4.109639 16 6 0 1.188486 7.401969 3.214667 17 6 0 0.434634 8.117167 2.295480 18 6 0 0.418947 9.513307 2.278928 19 6 0 1.253190 10.205703 3.141516 20 6 0 2.035447 9.495670 4.013355 21 6 0 2.541209 7.843406 6.467310 22 6 0 2.191476 7.121871 7.591935 23 6 0 1.765989 5.502242 9.344301 24 6 0 1.638465 6.848957 9.729027 25 6 0 1.271438 7.318931 11.074024 26 6 0 1.087561 6.426579 12.139300 27 6 0 0.738686 6.891999 13.397552 28 6 0 0.569121 8.267477 13.607052 29 6 0 0.752783 9.169272 12.548745 30 6 0 1.101054 8.693369 11.295462 31 6 0 0.208541 8.751645 14.903264 32 1 0 5.386036 7.880499 0.499303 33 1 0 4.813226 5.058806 3.509896 34 1 0 1.163153 6.319376 3.177384 35 1 0 -0.289599 10.011618 1.616955 36 1 0 2.550897 8.921258 6.593029 37 1 0 1.619741 4.619169 9.951730 38 1 0 1.218922 5.359190 11.999998 39 1 0 0.598496 6.196757 14.217780 40 1 0 0.621456 10.233084 12.713786 41 1 0 1.244299 9.382829 10.471215 42 1 0 4.654201 8.595577 4.973488 43 1 0 4.976272 6.932565 5.527168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088569 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952219 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811229 5.704970 5.639868 4.204129 4.794848 7 N 6.492995 5.423017 3.637251 4.008996 4.664696 8 N 5.283055 5.490800 3.725161 2.861195 3.645712 9 N 2.604140 7.645272 4.748279 4.206354 4.260712 10 N 9.347098 14.624497 11.591804 11.721013 11.640188 11 C 7.244646 5.529141 4.883255 4.602814 5.194111 12 C 5.537995 5.655174 4.998431 3.044341 3.761937 13 C 4.247173 5.835439 2.995878 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953834 15 C 4.543400 3.621287 2.365947 2.466308 2.532722 16 C 5.051268 2.348253 3.635346 2.791882 2.493200 17 C 6.337705 1.348677 4.094289 4.179107 3.824844 18 C 7.075735 2.374163 3.628623 5.068305 4.832617 19 C 6.737843 3.629052 2.370866 4.898687 4.858419 20 C 5.561608 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814846 2.875463 2.395538 2.693527 22 C 1.772495 6.664873 4.185680 2.866151 2.986675 23 C 1.683287 8.408794 6.604291 4.428969 4.369687 24 C 2.562544 8.546475 6.068889 4.898882 4.877911 25 C 3.992483 9.773116 7.075419 6.358698 6.313821 26 C 4.677350 10.845068 8.429290 7.301085 7.222742 27 C 6.056623 12.022446 9.445988 8.642473 8.556500 28 C 6.763736 12.233985 9.302680 9.136586 9.067901 29 C 6.318064 11.301483 8.099757 8.410631 8.370271 30 C 5.010551 10.044675 6.896062 7.027397 7.003091 31 C 8.187746 13.543270 10.547878 10.561442 10.485330 32 H 8.292371 5.824126 5.459592 5.620194 6.150597 33 H 4.970813 6.043352 5.590863 2.744228 3.456945 34 H 4.758398 2.556772 4.535619 2.447722 1.986689 35 H 8.069497 2.589290 4.541896 6.110754 5.812286 36 H 3.758851 6.099499 2.204059 3.376443 3.655302 37 H 2.415976 9.179947 7.672265 5.200610 5.096945 38 H 4.386778 10.877785 8.813334 7.142478 7.049979 39 H 6.740728 12.875582 10.471326 9.423101 9.320809 40 H 7.154161 11.661120 8.233990 9.044454 9.016730 41 H 4.968169 9.379492 5.957614 6.602693 6.610321 42 H 4.912394 6.233856 2.330830 3.303512 4.067945 43 H 3.881964 6.730132 3.886204 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008151 6.936169 6.025381 0.000000 10 N 15.555554 14.364310 13.522571 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014473 15.525104 12 C 1.321002 2.207850 1.346924 6.788132 14.302500 13 C 3.595904 2.433352 1.441876 4.663360 12.100289 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510346 3.316484 2.958759 4.654676 12.075212 16 C 4.499660 3.864035 3.573973 5.583927 12.924135 17 C 5.218712 4.490805 4.566163 6.621219 13.710191 18 C 5.917926 4.712021 5.055587 6.865801 13.692448 19 C 5.901293 4.252362 4.626298 6.160430 12.928845 20 C 5.221921 3.514930 3.597813 5.056229 12.135610 21 C 5.776415 4.608944 3.770505 2.379173 9.932261 22 C 6.738529 5.839172 4.842207 1.342773 8.902518 23 C 8.441590 7.957896 6.792307 2.305598 7.773700 24 C 8.859812 8.015608 6.988326 1.337372 6.858181 25 C 10.282539 9.325995 8.353007 2.437226 5.387184 26 C 11.268994 10.485602 9.432346 3.716276 4.831590 27 C 12.589700 11.710227 10.701625 4.858501 3.508416 28 C 13.005842 11.900977 11.008205 5.060233 2.592687 29 C 12.168490 10.898992 10.105305 4.217058 3.509934 30 C 10.799705 9.576665 8.754318 2.832170 4.831417 31 C 14.410154 13.253468 12.390935 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446201 33 H 2.151424 3.234423 2.133888 6.572879 13.986737 34 H 4.316100 4.223709 3.700197 5.788307 13.147942 35 H 6.750733 5.609906 6.064910 7.792938 14.367788 36 H 6.286643 4.767132 4.184307 2.555281 9.730619 37 H 9.153517 8.851915 7.634524 3.342279 7.711052 38 H 11.108991 10.540246 9.402335 4.075687 5.629974 39 H 13.381183 12.611073 11.554705 5.821314 3.491219 40 H 12.672825 11.249728 10.561445 4.855676 3.492985 41 H 10.215239 8.837895 8.121270 2.471433 5.649665 42 H 4.206836 2.499435 2.052548 4.768777 11.975103 43 H 3.976739 3.231238 2.076990 4.543242 11.802474 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365882 3.996360 3.598184 2.565707 1.398679 17 C 4.873924 5.004282 4.741137 3.836059 2.398250 18 C 5.270544 5.757723 5.121230 4.365677 2.801738 19 C 5.105645 5.599321 4.452219 3.868673 2.433193 20 C 4.557716 4.674466 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432198 22 C 6.833206 5.512211 3.559341 2.568562 3.622811 23 C 8.807815 7.152229 5.610016 4.727165 5.850013 24 C 9.018713 7.589867 5.664311 4.791260 5.769187 25 C 10.383819 9.014967 6.985003 6.162124 7.046492 26 C 11.484576 9.975012 8.100071 7.294003 8.253766 27 C 12.752914 11.299242 9.337411 8.555256 9.451511 28 C 13.025582 11.746186 9.600964 8.841502 9.606471 29 C 12.072743 10.950132 8.687055 7.940293 8.597589 30 C 10.729013 9.580704 7.345675 6.566500 7.266236 31 C 14.400053 13.154268 10.974035 10.236584 10.960999 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510082 3.769733 3.836600 2.794786 2.180949 35 H 6.059675 6.716045 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671433 37 H 9.628807 7.864688 6.519668 5.672652 6.812867 38 H 11.451421 9.804743 8.140913 7.338953 8.390596 39 H 13.615417 12.078730 10.215252 9.441007 10.381806 40 H 12.469122 11.495831 9.143096 8.436130 8.970899 41 H 10.032746 9.047149 6.716793 5.958872 6.533229 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550269 4.681535 4.983483 4.277890 3.001277 22 C 4.499435 5.668293 6.090063 5.495146 4.297150 23 C 6.443204 7.635196 8.235451 7.801285 6.666262 24 C 6.553258 7.636438 8.005620 7.403477 6.311227 25 C 7.860233 8.854392 9.104709 8.441473 7.427984 26 C 8.978343 10.009256 10.353833 9.760601 8.737779 27 C 10.205563 11.173606 11.427916 10.790348 9.824654 28 C 10.446740 11.313370 11.397413 10.665463 9.782514 29 C 9.509900 10.312011 10.280999 9.477370 8.637397 30 C 8.183801 9.042997 9.079397 8.294403 7.385516 31 C 11.806998 12.625763 12.649041 11.897238 11.067125 32 H 5.022112 5.272441 5.523142 5.428470 5.117010 33 H 4.326235 5.477266 6.377111 6.268980 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857371 4.848422 3.904713 2.692648 37 H 7.301916 8.500508 9.179672 8.816050 7.695282 38 H 9.019751 10.119250 10.601691 10.097651 9.031259 39 H 11.084634 12.077089 12.392253 11.797622 10.820256 40 H 9.928242 10.632643 10.461613 9.593132 8.845374 41 H 7.522261 8.312647 8.234792 7.375750 6.507119 42 H 4.065628 5.020492 5.102965 4.185152 2.930852 43 H 4.462659 5.698558 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815763 9.848595 10.014797 11.360897 33 H 4.654284 5.271892 6.597163 7.208421 8.652655 34 H 3.878829 4.603227 6.249958 6.590175 7.960386 35 H 6.020013 7.085673 9.179967 8.917711 9.956081 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207287 4.846022 2.715231 2.748223 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074439 2.669591 2.150301 42 H 2.694810 3.884982 6.083954 5.895804 7.091506 43 H 2.764604 3.471914 5.188665 5.366895 6.681518 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493210 13.745537 13.970164 12.973704 11.643834 33 H 9.498315 10.850262 11.413174 10.727717 9.359770 34 H 8.962876 10.244993 10.626661 9.803709 8.458303 35 H 11.201287 12.229957 12.146681 11.013634 9.866367 36 H 6.255070 7.328269 7.317881 6.226177 4.926140 37 H 2.887111 4.220865 5.270230 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293030 9.444485 9.556880 8.540182 7.252708 43 H 7.687548 8.938776 9.299973 8.493719 7.168749 31 32 33 34 35 31 C 0.000000 32 H 15.330995 0.000000 33 H 12.831563 4.165781 0.000000 34 H 12.013470 5.238508 3.875904 0.000000 35 H 13.355212 6.164709 7.358831 4.263576 0.000000 36 H 8.635705 6.801080 5.435289 4.512455 5.832548 37 H 6.602009 10.685018 7.203391 6.999353 10.109034 38 H 4.578053 12.489508 9.224483 8.874885 11.477295 39 H 2.673838 14.627102 11.563635 11.055506 13.195555 40 H 2.675626 13.320265 11.360267 10.322476 11.136370 41 H 4.595024 10.901835 8.938365 7.911466 9.008115 42 H 10.880657 4.589689 3.830945 4.538116 6.141062 43 H 10.674806 5.132826 2.758068 4.520770 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214428 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550366 6.335737 4.961985 4.307489 0.000000 41 H 4.118322 4.806587 4.304357 4.960330 2.477900 42 H 2.674485 7.057101 8.464467 10.375935 8.880128 43 H 3.312613 6.016216 7.647923 9.758744 9.028030 41 42 43 41 H 0.000000 42 H 6.517070 0.000000 43 H 6.661458 1.782106 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): 0.3149043 0.0583592 0.0551951 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 2801.6000007121 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2775 82. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000381 -0.000000055 -0.000000110 2 9 -0.000001357 0.000000861 0.000000579 3 9 0.000000146 -0.000000097 -0.000000043 4 8 -0.000000878 -0.000000055 -0.000000192 5 1 -0.000000957 0.000000172 0.000000023 6 7 -0.000001638 -0.000000569 -0.000000832 7 7 -0.000000935 -0.000000576 -0.000000601 8 7 -0.000000962 -0.000000503 -0.000000654 9 7 0.000000471 0.000000031 0.000000072 10 7 0.000002644 0.000000210 0.000000624 11 6 -0.000001341 -0.000000558 -0.000000751 12 6 -0.000001419 -0.000000496 -0.000000715 13 6 -0.000000516 -0.000000499 -0.000000570 14 6 -0.000000504 -0.000000082 -0.000000239 15 6 -0.000000609 0.000000160 0.000000027 16 6 -0.000000911 0.000000428 0.000000270 17 6 -0.000000973 0.000000666 0.000000471 18 6 -0.000000598 0.000000675 0.000000506 19 6 -0.000000268 0.000000273 0.000000315 20 6 -0.000000268 0.000000127 0.000000081 21 6 -0.000000045 -0.000000085 -0.000000096 22 6 0.000000038 -0.000000039 -0.000000001 23 6 0.000000061 -0.000000018 0.000000025 24 6 0.000000521 0.000000014 0.000000085 25 6 0.000000938 0.000000068 0.000000210 26 6 0.000001003 0.000000054 0.000000257 27 6 0.000001446 0.000000141 0.000000341 28 6 0.000001806 0.000000135 0.000000444 29 6 0.000001744 0.000000116 0.000000427 30 6 0.000001305 0.000000117 0.000000288 31 6 0.000002240 0.000000166 0.000000470 32 1 -0.000001479 -0.000000568 -0.000000776 33 1 -0.000001485 -0.000000552 -0.000000749 34 1 -0.000001235 0.000000411 0.000000189 35 1 -0.000000652 0.000000833 0.000000692 36 1 0.000000259 -0.000000075 -0.000000038 37 1 -0.000000017 0.000000010 0.000000019 38 1 0.000000694 0.000000034 0.000000140 39 1 0.000001457 0.000000111 0.000000322 40 1 0.000002078 0.000000159 0.000000474 41 1 0.000001305 0.000000089 0.000000286 42 1 -0.000000215 -0.000000567 -0.000000563 43 1 -0.000000510 -0.000000665 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000061 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 Trust test= 0.00D+00 RLast= 4.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00217 0.00516 0.00538 0.00847 Eigenvalues --- 0.01134 0.01449 0.01517 0.01687 0.01740 Eigenvalues --- 0.01793 0.01825 0.01987 0.02033 0.02064 Eigenvalues --- 0.02071 0.02125 0.02131 0.02148 0.02170 Eigenvalues --- 0.02177 0.02185 0.02201 0.02209 0.02246 Eigenvalues --- 0.02361 0.02372 0.02415 0.02482 0.02512 Eigenvalues --- 0.02575 0.03999 0.04726 0.04920 0.05481 Eigenvalues --- 0.05715 0.06252 0.06640 0.07010 0.07309 Eigenvalues --- 0.07576 0.08458 0.09382 0.11391 0.12729 Eigenvalues --- 0.14679 0.15717 0.15829 0.15906 0.15954 Eigenvalues --- 0.15999 0.16006 0.16016 0.16041 0.16087 Eigenvalues --- 0.16212 0.16314 0.18686 0.21128 0.22020 Eigenvalues --- 0.22571 0.22896 0.23062 0.23660 0.23783 Eigenvalues --- 0.23910 0.24188 0.24232 0.24785 0.25037 Eigenvalues --- 0.25136 0.25343 0.25450 0.25816 0.26240 Eigenvalues --- 0.27447 0.28412 0.31677 0.33249 0.34299 Eigenvalues --- 0.34386 0.34767 0.34987 0.35242 0.35323 Eigenvalues --- 0.35356 0.35391 0.35447 0.35572 0.35820 Eigenvalues --- 0.35865 0.36019 0.36426 0.36901 0.39799 Eigenvalues --- 0.40454 0.40786 0.41288 0.41765 0.42385 Eigenvalues --- 0.42945 0.43649 0.44867 0.45576 0.45773 Eigenvalues --- 0.46533 0.46561 0.46774 0.47222 0.48603 Eigenvalues --- 0.49251 0.50407 0.51467 0.51759 0.52177 Eigenvalues --- 0.53543 0.54106 0.54265 0.56184 0.57605 Eigenvalues --- 0.59744 0.65800 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.17654739D-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: 0.06899 0.93101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 -0.00000 0.00000 3.34953 R2 3.18095 0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 -0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 0.00000 -0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 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 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.016144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190551 5.354168 7.722180 2 9 0 -0.344518 7.429238 1.436056 3 9 0 2.935138 10.161298 4.811868 4 8 0 2.705748 5.928619 5.037234 5 1 0 1.759413 5.737547 4.980958 6 7 0 5.192625 6.072518 1.650579 7 7 0 4.919238 8.139510 2.530350 8 7 0 4.746429 7.191427 3.479231 9 7 0 1.871133 7.726693 8.747188 10 7 0 -0.084925 9.145668 15.957165 11 6 0 5.184573 7.417912 1.456266 12 6 0 4.908873 5.969385 2.936617 13 6 0 4.399108 7.547555 4.832578 14 6 0 2.894331 7.321018 5.129448 15 6 0 2.003146 8.103151 4.109637 16 6 0 1.188487 7.401969 3.214664 17 6 0 0.434636 8.117168 2.295476 18 6 0 0.418949 9.513307 2.278924 19 6 0 1.253190 10.205703 3.141513 20 6 0 2.035446 9.495671 4.013354 21 6 0 2.541205 7.843407 6.467310 22 6 0 2.191474 7.121871 7.591934 23 6 0 1.765988 5.502242 9.344301 24 6 0 1.638464 6.848957 9.729027 25 6 0 1.271438 7.318930 11.074024 26 6 0 1.087563 6.426578 12.139301 27 6 0 0.738690 6.891999 13.397553 28 6 0 0.569124 8.267476 13.607053 29 6 0 0.752783 9.169272 12.548745 30 6 0 1.101053 8.693369 11.295462 31 6 0 0.208545 8.751644 14.903265 32 1 0 5.386039 7.880498 0.499306 33 1 0 4.813224 5.058806 3.509899 34 1 0 1.163154 6.319376 3.177381 35 1 0 -0.289595 10.011618 1.616949 36 1 0 2.550893 8.921258 6.593029 37 1 0 1.619741 4.619169 9.951730 38 1 0 1.218926 5.359190 11.999999 39 1 0 0.598502 6.196756 14.217782 40 1 0 0.621455 10.233083 12.713787 41 1 0 1.244295 9.382829 10.471215 42 1 0 4.654199 8.595578 4.973489 43 1 0 4.976269 6.932565 5.527170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088572 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801278 4.455858 4.580446 0.967070 0.000000 6 N 6.811227 5.704968 5.639869 4.204129 4.794849 7 N 6.492994 5.423015 3.637252 4.008996 4.664697 8 N 5.283053 5.490798 3.725162 2.861195 3.645712 9 N 2.604140 7.645275 4.748278 4.206354 4.260712 10 N 9.347098 14.624504 11.591804 11.721013 11.640189 11 C 7.244645 5.529139 4.883256 4.602814 5.194111 12 C 5.537994 5.655172 4.998432 3.044341 3.761938 13 C 4.247172 5.835439 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543401 3.621287 2.365947 2.466308 2.532722 16 C 5.051270 2.348253 3.635346 2.791882 2.493201 17 C 6.337707 1.348677 4.094289 4.179107 3.824845 18 C 7.075737 2.374163 3.628623 5.068305 4.832618 19 C 6.737845 3.629051 2.370866 4.898687 4.858419 20 C 5.561609 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814847 2.875463 2.395538 2.693526 22 C 1.772496 6.664876 4.185680 2.866151 2.986675 23 C 1.683287 8.408798 6.604291 4.428969 4.369688 24 C 2.562544 8.546480 6.068889 4.898881 4.877912 25 C 3.992483 9.773122 7.075418 6.358698 6.313822 26 C 4.677350 10.845074 8.429290 7.301085 7.222743 27 C 6.056623 12.022453 9.445988 8.642473 8.556501 28 C 6.763736 12.233992 9.302680 9.136586 9.067902 29 C 6.318064 11.301489 8.099757 8.410631 8.370271 30 C 5.010551 10.044680 6.896062 7.027397 7.003091 31 C 8.187746 13.543277 10.547878 10.561443 10.485331 32 H 8.292370 5.824124 5.459593 5.620194 6.150598 33 H 4.970812 6.043350 5.590864 2.744227 3.456945 34 H 4.758400 2.556772 4.535619 2.447722 1.986690 35 H 8.069500 2.589290 4.541896 6.110754 5.812286 36 H 3.758851 6.099500 2.204059 3.376443 3.655301 37 H 2.415976 9.179952 7.672264 5.200610 5.096946 38 H 4.386778 10.877792 8.813333 7.142478 7.049980 39 H 6.740728 12.875590 10.471326 9.423101 9.320810 40 H 7.154161 11.661126 8.233990 9.044454 9.016731 41 H 4.968169 9.379496 5.957614 6.602694 6.610321 42 H 4.912392 6.233855 2.330831 3.303512 4.067945 43 H 3.881962 6.730132 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555552 14.364309 13.522569 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525102 12 C 1.321002 2.207850 1.346924 6.788131 14.302498 13 C 3.595904 2.433352 1.441876 4.663359 12.100287 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510345 3.316484 2.958759 4.654677 12.075214 16 C 4.499659 3.864034 3.573973 5.583930 12.924140 17 C 5.218711 4.490804 4.566162 6.621222 13.710197 18 C 5.917925 4.712021 5.055586 6.865804 13.692455 19 C 5.901293 4.252362 4.626298 6.160433 12.928849 20 C 5.221922 3.514930 3.597813 5.056230 12.135612 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738528 5.839172 4.842207 1.342773 8.902518 23 C 8.441588 7.957895 6.792306 2.305598 7.773700 24 C 8.859811 8.015607 6.988325 1.337372 6.858181 25 C 10.282537 9.325994 8.353006 2.437226 5.387184 26 C 11.268992 10.485600 9.432344 3.716276 4.831590 27 C 12.589698 11.710225 10.701623 4.858501 3.508416 28 C 13.005840 11.900976 11.008203 5.060233 2.592687 29 C 12.168489 10.898991 10.105304 4.217058 3.509934 30 C 10.799704 9.576664 8.754317 2.832170 4.831417 31 C 14.410152 13.253467 12.390933 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446200 33 H 2.151424 3.234423 2.133888 6.572878 13.986735 34 H 4.316098 4.223708 3.700196 5.788309 13.147946 35 H 6.750732 5.609905 6.064909 7.792941 14.367796 36 H 6.286643 4.767132 4.184308 2.555281 9.730619 37 H 9.153515 8.851913 7.634523 3.342279 7.711052 38 H 11.108989 10.540244 9.402333 4.075687 5.629974 39 H 13.381180 12.611071 11.554702 5.821314 3.491219 40 H 12.672824 11.249728 10.561444 4.855676 3.492985 41 H 10.215238 8.837895 8.121270 2.471433 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975100 43 H 3.976739 3.231238 2.076990 4.543240 11.802470 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365881 3.996358 3.598184 2.565707 1.398679 17 C 4.873923 5.004281 4.741137 3.836059 2.398250 18 C 5.270543 5.757722 5.121230 4.365677 2.801738 19 C 5.105645 5.599320 4.452218 3.868673 2.433192 20 C 4.557717 4.674466 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512210 3.559340 2.568562 3.622812 23 C 8.807814 7.152227 5.610015 4.727165 5.850014 24 C 9.018712 7.589865 5.664310 4.791260 5.769188 25 C 10.383818 9.014965 6.985001 6.162124 7.046494 26 C 11.484575 9.975010 8.100069 7.294003 8.253768 27 C 12.752913 11.299239 9.337409 8.555256 9.451514 28 C 13.025580 11.746184 9.600962 8.841502 9.606473 29 C 12.072743 10.950131 8.687053 7.940293 8.597591 30 C 10.729012 9.580703 7.345674 6.566501 7.266238 31 C 14.400051 13.154266 10.974033 10.236584 10.961001 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510081 3.769731 3.836600 2.794785 2.180949 35 H 6.059674 6.716044 6.196436 5.451088 3.887468 36 H 5.965119 5.257658 2.898645 2.195629 2.671434 37 H 9.628805 7.864686 6.519666 5.672652 6.812868 38 H 11.451419 9.804741 8.140911 7.338953 8.390598 39 H 13.615415 12.078728 10.215249 9.441007 10.381808 40 H 12.469122 11.495830 9.143094 8.436130 8.970901 41 H 10.032746 9.047148 6.716793 5.958872 6.533231 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681536 4.983484 4.277890 3.001277 22 C 4.499437 5.668295 6.090065 5.495147 4.297151 23 C 6.443207 7.635199 8.235454 7.801287 6.666264 24 C 6.553261 7.636442 8.005624 7.403480 6.311229 25 C 7.860236 8.854396 9.104714 8.441476 7.427985 26 C 8.978347 10.009261 10.353839 9.760604 8.737781 27 C 10.205568 11.173612 11.427922 10.790352 9.824656 28 C 10.446744 11.313375 11.397419 10.665467 9.782516 29 C 9.509904 10.312016 10.281004 9.477374 8.637399 30 C 8.183805 9.043001 9.079401 8.294407 7.385518 31 C 11.807002 12.625769 12.649047 11.897242 11.067127 32 H 5.022112 5.272440 5.523142 5.428469 5.117010 33 H 4.326234 5.477265 6.377110 6.268979 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904714 2.692649 37 H 7.301919 8.500512 9.179676 8.816052 7.695284 38 H 9.019755 10.119255 10.601696 10.097655 9.031261 39 H 11.084639 12.077094 12.392259 11.797626 10.820258 40 H 9.928246 10.632648 10.461618 9.593136 8.845376 41 H 7.522264 8.312651 8.234796 7.375753 6.507121 42 H 4.065627 5.020492 5.102965 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815762 9.848594 10.014796 11.360896 33 H 4.654283 5.271891 6.597161 7.208419 8.652653 34 H 3.878830 4.603229 6.249961 6.590177 7.960389 35 H 6.020014 7.085675 9.179971 8.917716 9.956087 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207287 4.846022 2.715231 2.748223 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074439 2.669591 2.150301 42 H 2.694810 3.884982 6.083953 5.895802 7.091504 43 H 2.764603 3.471912 5.188662 5.366893 6.681515 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493209 13.745536 13.970163 12.973704 11.643833 33 H 9.498312 10.850260 11.413171 10.727715 9.359769 34 H 8.962879 10.244997 10.626665 9.803712 8.458306 35 H 11.201293 12.229964 12.146688 11.013640 9.866372 36 H 6.255070 7.328269 7.317881 6.226177 4.926140 37 H 2.887111 4.220865 5.270230 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293028 9.444482 9.556878 8.540180 7.252707 43 H 7.687544 8.938772 9.299969 8.493716 7.168746 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831560 4.165781 0.000000 34 H 12.013474 5.238507 3.875902 0.000000 35 H 13.355219 6.164708 7.358830 4.263576 0.000000 36 H 8.635705 6.801080 5.435289 4.512456 5.832549 37 H 6.602009 10.685017 7.203389 6.999355 10.109038 38 H 4.578053 12.489507 9.224480 8.874889 11.477302 39 H 2.673838 14.627101 11.563632 11.055510 13.195563 40 H 2.675626 13.320265 11.360266 10.322479 11.136376 41 H 4.595024 10.901835 8.938364 7.911469 9.008120 42 H 10.880655 4.589689 3.830945 4.538115 6.141061 43 H 10.674802 5.132826 2.758069 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214428 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550366 6.335737 4.961985 4.307489 0.000000 41 H 4.118322 4.806587 4.304357 4.960330 2.477900 42 H 2.674485 7.057099 8.464464 10.375932 8.880127 43 H 3.312613 6.016213 7.647918 9.758739 9.028028 41 42 43 41 H 0.000000 42 H 6.517070 0.000000 43 H 6.661456 1.782106 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): 0.3149044 0.0583592 0.0551951 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 2801.5999523182 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3082 2932. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000387 -0.000000026 -0.000000033 2 9 -0.000001405 0.000000873 0.000000645 3 9 0.000000172 -0.000000129 -0.000000126 4 8 -0.000000898 -0.000000066 -0.000000204 5 1 -0.000000936 0.000000185 0.000000020 6 7 -0.000001723 -0.000000548 -0.000000790 7 7 -0.000000915 -0.000000486 -0.000000703 8 7 -0.000000910 -0.000000554 -0.000000609 9 7 0.000000516 -0.000000057 0.000000082 10 7 0.000002542 0.000000219 0.000000588 11 6 -0.000001427 -0.000000571 -0.000000739 12 6 -0.000001337 -0.000000574 -0.000000783 13 6 -0.000000516 -0.000000481 -0.000000509 14 6 -0.000000505 -0.000000138 -0.000000131 15 6 -0.000000457 0.000000085 0.000000122 16 6 -0.000000986 0.000000377 0.000000185 17 6 -0.000001025 0.000000562 0.000000402 18 6 -0.000000721 0.000000509 0.000000479 19 6 -0.000000227 0.000000711 0.000000338 20 6 -0.000000153 0.000000101 0.000000155 21 6 -0.000000046 -0.000000088 -0.000000034 22 6 0.000000066 -0.000000014 -0.000000047 23 6 0.000000056 0.000000021 -0.000000058 24 6 0.000000483 0.000000058 0.000000093 25 6 0.000000963 0.000000061 0.000000192 26 6 0.000000967 0.000000070 0.000000175 27 6 0.000001365 0.000000076 0.000000308 28 6 0.000001808 0.000000137 0.000000399 29 6 0.000001810 0.000000152 0.000000387 30 6 0.000001404 0.000000071 0.000000310 31 6 0.000002280 0.000000188 0.000000581 32 1 -0.000001507 -0.000000569 -0.000000771 33 1 -0.000001472 -0.000000535 -0.000000744 34 1 -0.000001240 0.000000406 0.000000200 35 1 -0.000000696 0.000000860 0.000000701 36 1 0.000000276 -0.000000110 -0.000000050 37 1 -0.000000026 0.000000036 -0.000000003 38 1 0.000000655 0.000000043 0.000000146 39 1 0.000001402 0.000000104 0.000000328 40 1 0.000002105 0.000000166 0.000000488 41 1 0.000001350 0.000000093 0.000000308 42 1 -0.000000209 -0.000000553 -0.000000574 43 1 -0.000000498 -0.000000665 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000082 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= 1.00D-11 DEPred=-3.02D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 4.89D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00019 0.00353 0.00513 0.00771 0.00897 Eigenvalues --- 0.01122 0.01479 0.01554 0.01613 0.01704 Eigenvalues --- 0.01792 0.01826 0.01995 0.02033 0.02064 Eigenvalues --- 0.02088 0.02117 0.02130 0.02139 0.02172 Eigenvalues --- 0.02177 0.02185 0.02201 0.02209 0.02249 Eigenvalues --- 0.02365 0.02406 0.02467 0.02501 0.02504 Eigenvalues --- 0.02756 0.04049 0.04667 0.05012 0.05380 Eigenvalues --- 0.05592 0.06246 0.06659 0.07239 0.07434 Eigenvalues --- 0.07531 0.08462 0.09362 0.11753 0.12588 Eigenvalues --- 0.14622 0.15625 0.15811 0.15936 0.15949 Eigenvalues --- 0.16000 0.16006 0.16010 0.16035 0.16091 Eigenvalues --- 0.16189 0.16449 0.18661 0.20520 0.22014 Eigenvalues --- 0.22635 0.22843 0.23076 0.23512 0.23752 Eigenvalues --- 0.23935 0.24186 0.24261 0.24734 0.24989 Eigenvalues --- 0.25124 0.25343 0.25450 0.25819 0.26210 Eigenvalues --- 0.27426 0.28420 0.31736 0.33346 0.34228 Eigenvalues --- 0.34354 0.34718 0.34987 0.35241 0.35320 Eigenvalues --- 0.35347 0.35372 0.35447 0.35569 0.35823 Eigenvalues --- 0.35864 0.36018 0.36295 0.36587 0.39751 Eigenvalues --- 0.39831 0.40429 0.41245 0.41789 0.42394 Eigenvalues --- 0.42905 0.43779 0.44765 0.45563 0.45783 Eigenvalues --- 0.46281 0.46540 0.46766 0.47253 0.48557 Eigenvalues --- 0.49423 0.50601 0.51154 0.51608 0.52194 Eigenvalues --- 0.53619 0.53928 0.54177 0.56221 0.57590 Eigenvalues --- 0.59753 0.65738 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.64162238D-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: 0.57575 0.42425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 -0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 -0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 -0.00000 0.00000 0.00000 2.78027 R36 2.64893 -0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 -0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 -0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 -0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 -0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 -0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 0.00000 0.00000 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0.00000 0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.608531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190561 5.354166 7.722182 2 9 0 -0.344538 7.429239 1.436087 3 9 0 2.935154 10.161295 4.811867 4 8 0 2.705762 5.928616 5.037237 5 1 0 1.759427 5.737545 4.980960 6 7 0 5.192615 6.072520 1.650564 7 7 0 4.919235 8.139511 2.530339 8 7 0 4.746433 7.191427 3.479221 9 7 0 1.871147 7.726693 8.747189 10 7 0 -0.084954 9.145672 15.957153 11 6 0 5.184561 7.417914 1.456253 12 6 0 4.908873 5.969386 2.936605 13 6 0 4.399120 7.547553 4.832570 14 6 0 2.894345 7.321016 5.129449 15 6 0 2.003153 8.103149 4.109645 16 6 0 1.188484 7.401968 3.214680 17 6 0 0.434626 8.117167 2.295499 18 6 0 0.418941 9.513307 2.278946 19 6 0 1.253192 10.205702 3.141527 20 6 0 2.035453 9.495669 4.013361 21 6 0 2.541225 7.843405 6.467312 22 6 0 2.191489 7.121870 7.591936 23 6 0 1.765993 5.502242 9.344301 24 6 0 1.638471 6.848957 9.729027 25 6 0 1.271439 7.318931 11.074022 26 6 0 1.087556 6.426580 12.139298 27 6 0 0.738675 6.892001 13.397547 28 6 0 0.569111 8.267479 13.607046 29 6 0 0.752779 9.169274 12.548740 30 6 0 1.101056 8.693371 11.295459 31 6 0 0.208523 8.751648 14.903256 32 1 0 5.386021 7.880501 0.499292 33 1 0 4.813228 5.058806 3.509885 34 1 0 1.163148 6.319375 3.177398 35 1 0 -0.289609 10.011619 1.616978 36 1 0 2.550917 8.921256 6.593032 37 1 0 1.619740 4.619169 9.951730 38 1 0 1.218916 5.359191 11.999997 39 1 0 0.598480 6.196759 14.217775 40 1 0 0.621452 10.233086 12.713781 41 1 0 1.244306 9.382830 10.471213 42 1 0 4.654211 8.595576 4.973481 43 1 0 4.976286 6.932563 5.527158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088557 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793628 4.952219 4.244877 0.000000 5 H 2.801278 4.455852 4.580447 0.967070 0.000000 6 N 6.811234 5.704976 5.639862 4.204129 4.794843 7 N 6.492999 5.423023 3.637245 4.008996 4.664694 8 N 5.283060 5.490805 3.725156 2.861196 3.645709 9 N 2.604140 7.645257 4.748280 4.206353 4.260713 10 N 9.347098 14.624462 11.591806 11.721012 11.640185 11 C 7.244650 5.529148 4.883248 4.602814 5.194106 12 C 5.538002 5.655179 4.998427 3.044341 3.761934 13 C 4.247179 5.835442 2.995875 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953835 15 C 4.543396 3.621287 2.365947 2.466308 2.532721 16 C 5.051260 2.348253 3.635347 2.791883 2.493196 17 C 6.337695 1.348677 4.094289 4.179108 3.824840 18 C 7.075727 2.374163 3.628623 5.068306 4.832614 19 C 6.737838 3.629052 2.370866 4.898688 4.858418 20 C 5.561605 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814842 2.875464 2.395538 2.693529 22 C 1.772495 6.664862 4.185682 2.866151 2.986676 23 C 1.683287 8.408775 6.604292 4.428969 4.369686 24 C 2.562544 8.546456 6.068891 4.898881 4.877911 25 C 3.992483 9.773093 7.075420 6.358698 6.313820 26 C 4.677350 10.845042 8.429292 7.301084 7.222741 27 C 6.056623 12.022417 9.445990 8.642473 8.556498 28 C 6.763736 12.233955 9.302682 9.136586 9.067899 29 C 6.318064 11.301455 8.099758 8.410630 8.370269 30 C 5.010550 10.044650 6.896063 7.027396 7.003090 31 C 8.187746 13.543237 10.547880 10.561442 10.485327 32 H 8.292374 5.824133 5.459585 5.620194 6.150593 33 H 4.970821 6.043356 5.590860 2.744228 3.456942 34 H 4.758389 2.556771 4.535619 2.447723 1.986683 35 H 8.069487 2.589291 4.541895 6.110755 5.812283 36 H 3.758851 6.099496 2.204061 3.376443 3.655304 37 H 2.415976 9.179926 7.672266 5.200609 5.096943 38 H 4.386778 10.877761 8.813336 7.142478 7.049978 39 H 6.740728 12.875552 10.471328 9.423101 9.320807 40 H 7.154161 11.661092 8.233991 9.044453 9.016729 41 H 4.968169 9.379469 5.957615 6.602693 6.610321 42 H 4.912399 6.233858 2.330827 3.303512 4.067945 43 H 3.881975 6.730135 3.886202 2.530456 3.474850 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936172 6.025385 0.000000 10 N 15.555562 14.364317 13.522580 7.604171 0.000000 11 C 1.359377 1.320894 2.082223 8.014475 15.525110 12 C 1.321002 2.207850 1.346924 6.788136 14.302510 13 C 3.595904 2.433352 1.441876 4.663365 12.100300 14 C 4.352405 3.394920 2.484004 3.781475 11.377380 15 C 4.510344 3.316484 2.958759 4.654670 12.075201 16 C 4.499662 3.864039 3.573977 5.583917 12.924116 17 C 5.218715 4.490809 4.566166 6.621206 13.710164 18 C 5.917926 4.712023 5.055588 6.865789 13.692422 19 C 5.901290 4.252360 4.626297 6.160422 12.928827 20 C 5.221918 3.514927 3.597811 5.056224 12.135601 21 C 5.776415 4.608944 3.770505 2.379173 9.932261 22 C 6.738531 5.839174 4.842211 1.342773 8.902518 23 C 8.441596 7.957901 6.792314 2.305598 7.773700 24 C 8.859817 8.015612 6.988332 1.337372 6.858181 25 C 10.282545 9.326000 8.353014 2.437226 5.387184 26 C 11.269002 10.485608 9.432354 3.716277 4.831590 27 C 12.589708 11.710234 10.701634 4.858502 3.508416 28 C 13.005849 11.900983 11.008213 5.060234 2.592687 29 C 12.168495 10.898996 10.105312 4.217058 3.509934 30 C 10.799709 9.576668 8.754324 2.832170 4.831417 31 C 14.410161 13.253474 12.390944 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446206 33 H 2.151424 3.234423 2.133888 6.572885 13.986749 34 H 4.316105 4.223715 3.700202 5.788297 13.147922 35 H 6.750734 5.609908 6.064911 7.792924 14.367755 36 H 6.286641 4.767129 4.184306 2.555281 9.730619 37 H 9.153525 8.851921 7.634533 3.342279 7.711052 38 H 11.109000 10.540254 9.402345 4.075687 5.629973 39 H 13.381193 12.611081 11.554715 5.821314 3.491219 40 H 12.672829 11.249732 10.561451 4.855676 3.492985 41 H 10.215241 8.837897 8.121274 2.471433 5.649665 42 H 4.206836 2.499435 2.052548 4.768782 11.975114 43 H 3.976739 3.231238 2.076990 4.543251 11.802491 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270136 1.550420 0.000000 15 C 4.198976 3.791066 2.563584 1.563955 0.000000 16 C 4.365886 3.996362 3.598186 2.565708 1.398679 17 C 4.873928 5.004285 4.741139 3.836059 2.398250 18 C 5.270544 5.757724 5.121231 4.365677 2.801738 19 C 5.105642 5.599319 4.452218 3.868674 2.433193 20 C 4.557713 4.674464 3.170674 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559346 2.568562 3.622807 23 C 8.807821 7.152237 5.610024 4.727165 5.850007 24 C 9.018717 7.589873 5.664319 4.791260 5.769180 25 C 10.383824 9.014974 6.985011 6.162124 7.046485 26 C 11.484583 9.975022 8.100081 7.294003 8.253758 27 C 12.752921 11.299252 9.337421 8.555257 9.451503 28 C 13.025587 11.746195 9.600974 8.841502 9.606462 29 C 12.072747 10.950139 8.687063 7.940292 8.597580 30 C 10.729016 9.580710 7.345683 6.566500 7.266228 31 C 14.400059 13.154277 10.974045 10.236584 10.960989 32 H 1.081826 3.133772 4.456695 5.287705 4.952577 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510088 3.769738 3.836604 2.794786 2.180950 35 H 6.059676 6.716046 6.196437 5.451088 3.887468 36 H 5.965116 5.257656 2.898644 2.195629 2.671433 37 H 9.628813 7.864697 6.519676 5.672652 6.812861 38 H 11.451429 9.804754 8.140923 7.338954 8.390589 39 H 13.615425 12.078741 10.215262 9.441008 10.381797 40 H 12.469125 11.495837 9.143103 8.436129 8.970890 41 H 10.032747 9.047153 6.716799 5.958872 6.533221 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495588 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397456 1.385436 0.000000 20 C 2.395586 2.722860 2.370995 1.369736 0.000000 21 C 3.550266 4.681531 4.983480 4.277888 3.001276 22 C 4.499427 5.668283 6.090055 5.495141 4.297147 23 C 6.443192 7.635181 8.235438 7.801276 6.666258 24 C 6.553245 7.636422 8.005606 7.403468 6.311221 25 C 7.860218 8.854373 9.104691 8.441461 7.427977 26 C 8.978328 10.009235 10.353814 9.760588 8.737773 27 C 10.205546 11.173584 11.427895 10.790334 9.824646 28 C 10.446722 11.313346 11.397390 10.665448 9.782506 29 C 9.509883 10.311989 10.280977 9.477355 8.637389 30 C 8.183786 9.042977 9.079377 8.294390 7.385509 31 C 11.806979 12.625737 12.649016 11.897221 11.067116 32 H 5.022116 5.272445 5.523143 5.428466 5.117006 33 H 4.326237 5.477268 6.377112 6.268979 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378575 36 H 3.946862 4.857369 4.848421 3.904712 2.692648 37 H 7.301903 8.500492 9.179658 8.816041 7.695277 38 H 9.019737 10.119231 10.601673 10.097640 9.031253 39 H 11.084617 12.077065 12.392230 11.797608 10.820248 40 H 9.928225 10.632620 10.461590 9.593116 8.845365 41 H 7.522247 8.312629 8.234773 7.375737 6.507112 42 H 4.065630 5.020494 5.102966 4.185152 2.930851 43 H 4.462660 5.698560 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024282 4.730813 3.021041 2.508250 1.401755 27 C 7.223747 5.989042 4.406316 3.777503 2.421751 28 C 7.419224 6.334515 5.220159 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402551 31 C 8.799520 7.748789 6.624676 5.695404 4.224393 32 H 6.611468 7.815763 9.848599 10.014800 11.360901 33 H 4.654285 5.271896 6.597172 7.208429 8.652665 34 H 3.878827 4.603220 6.249946 6.590162 7.960372 35 H 6.020010 7.085664 9.179951 8.917694 9.956060 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207287 4.846022 2.715231 2.748224 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958051 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074439 2.669591 2.150301 42 H 2.694811 3.884986 6.083962 5.895811 7.091514 43 H 2.764605 3.471921 5.188678 5.366908 6.681532 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493215 13.745543 13.970168 12.973707 11.643836 33 H 9.498326 10.850274 11.413185 10.727726 9.359778 34 H 8.962860 10.244976 10.626644 9.803692 8.458288 35 H 11.201264 12.229931 12.146653 11.013608 9.866344 36 H 6.255070 7.328269 7.317881 6.226177 4.926140 37 H 2.887111 4.220865 5.270230 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293040 9.444495 9.556890 8.540191 7.252716 43 H 7.687564 8.938793 9.299989 8.493733 7.168762 31 32 33 34 35 31 C 0.000000 32 H 15.331000 0.000000 33 H 12.831574 4.165781 0.000000 34 H 12.013451 5.238513 3.875908 0.000000 35 H 13.355181 6.164710 7.358832 4.263576 0.000000 36 H 8.635705 6.801077 5.435289 4.512454 5.832546 37 H 6.602009 10.685024 7.203402 6.999339 10.109017 38 H 4.578053 12.489515 9.224495 8.874870 11.477274 39 H 2.673838 14.627109 11.563648 11.055488 13.195528 40 H 2.675626 13.320266 11.360275 10.322459 11.136342 41 H 4.595023 10.901835 8.938371 7.911453 9.008094 42 H 10.880668 4.589689 3.830945 4.538119 6.141062 43 H 10.674823 5.132826 2.758069 4.520773 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214428 0.000000 39 H 8.328962 4.661642 2.450510 0.000000 40 H 6.550366 6.335737 4.961985 4.307490 0.000000 41 H 4.118322 4.806587 4.304357 4.960330 2.477900 42 H 2.674483 7.057109 8.464477 10.375946 8.880136 43 H 3.312612 6.016230 7.647939 9.758761 9.028043 41 42 43 41 H 0.000000 42 H 6.517076 0.000000 43 H 6.661469 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.6002331650 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2591 1220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 994. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000394 -0.000000055 -0.000000094 2 9 -0.000001358 0.000000868 0.000000567 3 9 0.000000137 -0.000000140 -0.000000076 4 8 -0.000000787 -0.000000113 -0.000000276 5 1 -0.000001001 0.000000196 0.000000063 6 7 -0.000001576 -0.000000599 -0.000000849 7 7 -0.000000983 -0.000000604 -0.000000680 8 7 -0.000000842 -0.000000556 -0.000000672 9 7 0.000000522 -0.000000011 -0.000000025 10 7 0.000002638 0.000000202 0.000000594 11 6 -0.000001389 -0.000000446 -0.000000730 12 6 -0.000001504 -0.000000479 -0.000000662 13 6 -0.000000585 -0.000000542 -0.000000510 14 6 -0.000000570 0.000000096 -0.000000220 15 6 -0.000000488 -0.000000016 0.000000191 16 6 -0.000000918 0.000000486 0.000000231 17 6 -0.000001001 0.000000721 0.000000447 18 6 -0.000000599 0.000000541 0.000000499 19 6 -0.000000267 0.000000350 0.000000338 20 6 -0.000000236 0.000000191 0.000000081 21 6 -0.000000053 -0.000000126 -0.000000218 22 6 0.000000025 0.000000063 0.000000086 23 6 0.000000092 -0.000000022 -0.000000048 24 6 0.000000420 0.000000034 0.000000244 25 6 0.000000951 0.000000101 0.000000175 26 6 0.000000979 0.000000071 0.000000188 27 6 0.000001379 0.000000244 0.000000349 28 6 0.000001828 0.000000099 0.000000398 29 6 0.000001765 0.000000087 0.000000500 30 6 0.000001356 0.000000045 0.000000265 31 6 0.000002228 0.000000183 0.000000522 32 1 -0.000001470 -0.000000581 -0.000000805 33 1 -0.000001488 -0.000000555 -0.000000731 34 1 -0.000001259 0.000000396 0.000000199 35 1 -0.000000701 0.000000840 0.000000691 36 1 0.000000260 -0.000000076 -0.000000021 37 1 -0.000000008 -0.000000023 0.000000045 38 1 0.000000689 0.000000004 0.000000126 39 1 0.000001436 0.000000104 0.000000326 40 1 0.000002102 0.000000158 0.000000484 41 1 0.000001338 0.000000101 0.000000277 42 1 -0.000000189 -0.000000553 -0.000000572 43 1 -0.000000481 -0.000000681 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000034 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= -2.64D-11 DEPred=-1.61D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00025 0.00327 0.00482 0.00523 0.00850 Eigenvalues --- 0.01122 0.01488 0.01523 0.01686 0.01792 Eigenvalues --- 0.01798 0.01840 0.02001 0.02023 0.02064 Eigenvalues --- 0.02074 0.02124 0.02132 0.02150 0.02169 Eigenvalues --- 0.02179 0.02190 0.02201 0.02209 0.02255 Eigenvalues --- 0.02368 0.02377 0.02418 0.02487 0.02511 Eigenvalues --- 0.02637 0.04021 0.04718 0.04926 0.05481 Eigenvalues --- 0.05649 0.06201 0.06638 0.07061 0.07312 Eigenvalues --- 0.07558 0.08461 0.09370 0.11140 0.12662 Eigenvalues --- 0.14317 0.15707 0.15775 0.15899 0.15962 Eigenvalues --- 0.15997 0.16006 0.16010 0.16040 0.16079 Eigenvalues --- 0.16204 0.16265 0.18544 0.21036 0.22016 Eigenvalues --- 0.22612 0.22851 0.23060 0.23625 0.23772 Eigenvalues --- 0.23898 0.24168 0.24200 0.24746 0.25032 Eigenvalues --- 0.25125 0.25337 0.25448 0.25814 0.26211 Eigenvalues --- 0.27477 0.28415 0.31672 0.32866 0.34230 Eigenvalues --- 0.34376 0.34753 0.34988 0.35240 0.35323 Eigenvalues --- 0.35357 0.35392 0.35448 0.35569 0.35820 Eigenvalues --- 0.35865 0.35976 0.36408 0.36755 0.39764 Eigenvalues --- 0.40407 0.40794 0.41279 0.41779 0.42361 Eigenvalues --- 0.42700 0.43481 0.44811 0.45556 0.45789 Eigenvalues --- 0.46469 0.46556 0.46797 0.47221 0.48577 Eigenvalues --- 0.49264 0.50298 0.51481 0.51868 0.52192 Eigenvalues --- 0.53514 0.54047 0.54268 0.56172 0.57396 Eigenvalues --- 0.59692 0.65462 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.92649738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92681 0.07319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 -0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.607299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190550 5.354168 7.722180 2 9 0 -0.344512 7.429236 1.436048 3 9 0 2.935132 10.161298 4.811869 4 8 0 2.705746 5.928619 5.037234 5 1 0 1.759411 5.737547 4.980957 6 7 0 5.192627 6.072519 1.650582 7 7 0 4.919238 8.139511 2.530352 8 7 0 4.746428 7.191428 3.479234 9 7 0 1.871130 7.726693 8.747188 10 7 0 -0.084920 9.145668 15.957167 11 6 0 5.184575 7.417913 1.456269 12 6 0 4.908873 5.969387 2.936620 13 6 0 4.399104 7.547556 4.832580 14 6 0 2.894328 7.321019 5.129448 15 6 0 2.003144 8.103150 4.109635 16 6 0 1.188488 7.401969 3.214660 17 6 0 0.434639 8.117166 2.295470 18 6 0 0.418950 9.513306 2.278918 19 6 0 1.253189 10.205703 3.141510 20 6 0 2.035442 9.495670 4.013352 21 6 0 2.541201 7.843407 6.467309 22 6 0 2.191470 7.121871 7.591934 23 6 0 1.765988 5.502242 9.344301 24 6 0 1.638463 6.848957 9.729028 25 6 0 1.271438 7.318930 11.074025 26 6 0 1.087561 6.426578 12.139301 27 6 0 0.738689 6.891998 13.397554 28 6 0 0.569127 8.267476 13.607055 29 6 0 0.752788 9.169272 12.548748 30 6 0 1.101057 8.693369 11.295464 31 6 0 0.208549 8.751644 14.903267 32 1 0 5.386042 7.880499 0.499309 33 1 0 4.813224 5.058807 3.509902 34 1 0 1.163156 6.319375 3.177377 35 1 0 -0.289591 10.011616 1.616940 36 1 0 2.550887 8.921258 6.593028 37 1 0 1.619743 4.619169 9.951731 38 1 0 1.218921 5.359189 11.999999 39 1 0 0.598500 6.196755 14.217782 40 1 0 0.621463 10.233083 12.713790 41 1 0 1.244301 9.382829 10.471218 42 1 0 4.654195 8.595579 4.973491 43 1 0 4.976265 6.932568 5.527173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088576 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801280 4.455859 4.580446 0.967070 0.000000 6 N 6.811226 5.704964 5.639871 4.204129 4.794849 7 N 6.492993 5.423012 3.637255 4.008996 4.664697 8 N 5.283052 5.490796 3.725163 2.861195 3.645712 9 N 2.604140 7.645281 4.748277 4.206354 4.260714 10 N 9.347098 14.624515 11.591802 11.721013 11.640190 11 C 7.244644 5.529136 4.883258 4.602814 5.194112 12 C 5.537992 5.655169 4.998434 3.044341 3.761937 13 C 4.247171 5.835437 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543403 3.621287 2.365947 2.466308 2.532723 16 C 5.051273 2.348254 3.635346 2.791882 2.493202 17 C 6.337710 1.348677 4.094289 4.179107 3.824846 18 C 7.075740 2.374163 3.628623 5.068305 4.832618 19 C 6.737847 3.629052 2.370866 4.898687 4.858419 20 C 5.561610 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814849 2.875462 2.395538 2.693527 22 C 1.772495 6.664879 4.185679 2.866151 2.986676 23 C 1.683287 8.408804 6.604290 4.428969 4.369689 24 C 2.562544 8.546486 6.068888 4.898882 4.877913 25 C 3.992483 9.773130 7.075417 6.358698 6.313824 26 C 4.677350 10.845082 8.429289 7.301085 7.222745 27 C 6.056623 12.022461 9.445986 8.642474 8.556502 28 C 6.763736 12.234001 9.302679 9.136587 9.067904 29 C 6.318064 11.301499 8.099755 8.410631 8.370274 30 C 5.010551 10.044690 6.896060 7.027397 7.003093 31 C 8.187746 13.543287 10.547876 10.561442 10.485332 32 H 8.292369 5.824120 5.459596 5.620194 6.150598 33 H 4.970810 6.043347 5.590865 2.744227 3.456945 34 H 4.758403 2.556772 4.535618 2.447721 1.986691 35 H 8.069504 2.589290 4.541896 6.110754 5.812287 36 H 3.758851 6.099501 2.204058 3.376443 3.655301 37 H 2.415976 9.179959 7.672264 5.200610 5.096948 38 H 4.386778 10.877797 8.813333 7.142478 7.049981 39 H 6.740728 12.875597 10.471325 9.423101 9.320811 40 H 7.154161 11.661138 8.233988 9.044454 9.016733 41 H 4.968169 9.379507 5.957612 6.602694 6.610324 42 H 4.912391 6.233854 2.330831 3.303512 4.067945 43 H 3.881960 6.730131 3.886205 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008149 6.936168 6.025379 0.000000 10 N 15.555549 14.364307 13.522566 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525100 12 C 1.321002 2.207850 1.346924 6.788130 14.302495 13 C 3.595904 2.433352 1.441876 4.663358 12.100284 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510345 3.316484 2.958759 4.654680 12.075217 16 C 4.499656 3.864032 3.573971 5.583933 12.924146 17 C 5.218708 4.490801 4.566160 6.621227 13.710205 18 C 5.917923 4.712019 5.055585 6.865809 13.692463 19 C 5.901292 4.252361 4.626297 6.160436 12.928855 20 C 5.221922 3.514930 3.597813 5.056232 12.135615 21 C 5.776415 4.608945 3.770504 2.379173 9.932260 22 C 6.738527 5.839171 4.842206 1.342773 8.902518 23 C 8.441586 7.957894 6.792304 2.305598 7.773700 24 C 8.859809 8.015606 6.988323 1.337372 6.858181 25 C 10.282536 9.325993 8.353004 2.437226 5.387184 26 C 11.268991 10.485599 9.432342 3.716277 4.831590 27 C 12.589696 11.710224 10.701621 4.858501 3.508416 28 C 13.005838 11.900974 11.008201 5.060233 2.592687 29 C 12.168486 10.898989 10.105301 4.217058 3.509934 30 C 10.799702 9.576662 8.754314 2.832170 4.831417 31 C 14.410149 13.253465 12.390931 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966926 16.446199 33 H 2.151424 3.234423 2.133888 6.572876 13.986731 34 H 4.316095 4.223705 3.700194 5.788313 13.147952 35 H 6.750729 5.609902 6.064907 7.792947 14.367807 36 H 6.286643 4.767133 4.184308 2.555281 9.730618 37 H 9.153513 8.851912 7.634521 3.342279 7.711053 38 H 11.108988 10.540244 9.402332 4.075687 5.629973 39 H 13.381179 12.611070 11.554701 5.821314 3.491219 40 H 12.672821 11.249725 10.561441 4.855676 3.492985 41 H 10.215236 8.837893 8.121267 2.471433 5.649665 42 H 4.206836 2.499434 2.052548 4.768774 11.975097 43 H 3.976739 3.231238 2.076990 4.543236 11.802465 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198976 3.791065 2.563583 1.563955 0.000000 16 C 4.365879 3.996356 3.598183 2.565707 1.398679 17 C 4.873920 5.004278 4.741136 3.836059 2.398250 18 C 5.270540 5.757720 5.121229 4.365677 2.801738 19 C 5.105644 5.599320 4.452218 3.868673 2.433193 20 C 4.557717 4.674466 3.170675 2.590842 1.396218 21 C 5.681460 4.645814 2.492323 1.479007 2.432200 22 C 6.833205 5.512209 3.559339 2.568562 3.622814 23 C 8.807813 7.152225 5.610013 4.727165 5.850016 24 C 9.018711 7.589863 5.664308 4.791260 5.769191 25 C 10.383817 9.014963 6.984999 6.162124 7.046497 26 C 11.484574 9.975008 8.100067 7.294003 8.253770 27 C 12.752911 11.299237 9.337407 8.555256 9.451516 28 C 13.025579 11.746181 9.600959 8.841502 9.606476 29 C 12.072741 10.950128 8.687050 7.940292 8.597594 30 C 10.729010 9.580700 7.345671 6.566500 7.266241 31 C 14.400049 13.154263 10.974030 10.236584 10.961004 32 H 1.081826 3.133772 4.456695 5.287707 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186198 34 H 4.510078 3.769728 3.836598 2.794785 2.180949 35 H 6.059670 6.716041 6.196434 5.451088 3.887468 36 H 5.965120 5.257658 2.898645 2.195629 2.671435 37 H 9.628804 7.864683 6.519664 5.672652 6.812871 38 H 11.451418 9.804739 8.140910 7.338953 8.390600 39 H 13.615414 12.078726 10.215247 9.441007 10.381811 40 H 12.469119 11.495827 9.143090 8.436129 8.970904 41 H 10.032744 9.047145 6.716789 5.958872 6.533234 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764638 1.092605 2.154889 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550271 4.681537 4.983486 4.277892 3.001278 22 C 4.499440 5.668298 6.090068 5.495150 4.297152 23 C 6.443211 7.635204 8.235459 7.801290 6.666265 24 C 6.553265 7.636447 8.005629 7.403484 6.311230 25 C 7.860241 8.854403 9.104720 8.441480 7.427988 26 C 8.978351 10.009267 10.353844 9.760608 8.737783 27 C 10.205572 11.173618 11.427929 10.790356 9.824658 28 C 10.446750 11.313383 11.397427 10.665472 9.782518 29 C 9.509910 10.312025 10.281012 9.477379 8.637402 30 C 8.183810 9.043010 9.079409 8.294412 7.385521 31 C 11.807008 12.625777 12.649055 11.897248 11.067130 32 H 5.022109 5.272437 5.523139 5.428469 5.117011 33 H 4.326232 5.477263 6.377109 6.268979 5.258830 34 H 1.083531 2.130857 3.400333 3.887536 3.398321 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946865 4.857374 4.848425 3.904715 2.692649 37 H 7.301923 8.500518 9.179681 8.816056 7.695285 38 H 9.019759 10.119260 10.601701 10.097658 9.031263 39 H 11.084643 12.077100 12.392265 11.797630 10.820260 40 H 9.928252 10.632657 10.461627 9.593142 8.845379 41 H 7.522270 8.312659 8.234804 7.375759 6.507124 42 H 4.065626 5.020490 5.102964 4.185151 2.930852 43 H 4.462657 5.698557 6.162831 5.501463 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024281 4.730813 3.021041 2.508250 1.401755 27 C 7.223746 5.989042 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476128 5.552626 4.974149 3.757539 2.422307 30 C 5.109553 4.168302 3.799008 2.478787 1.402550 31 C 8.799519 7.748789 6.624676 5.695404 4.224393 32 H 6.611469 7.815762 9.848593 10.014796 11.360895 33 H 4.654283 5.271889 6.597158 7.208417 8.652651 34 H 3.878831 4.603232 6.249965 6.590182 7.960395 35 H 6.020016 7.085679 9.179977 8.917722 9.956095 36 H 1.085202 2.089208 4.458166 3.868002 4.927857 37 H 4.835907 3.486980 1.081747 2.240960 2.944414 38 H 6.207287 4.846022 2.715231 2.748224 2.168126 39 H 8.158148 6.877154 5.059268 4.653580 3.405192 40 H 6.958050 6.194996 5.919819 4.625517 3.406404 41 H 4.481412 3.781446 4.074440 2.669591 2.150301 42 H 2.694810 3.884980 6.083951 5.895800 7.091501 43 H 2.764602 3.471910 5.188659 5.366889 6.681511 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493208 13.745535 13.970162 12.973702 11.643832 33 H 9.498310 10.850257 11.413168 10.727712 9.359765 34 H 8.962884 10.245002 10.626671 9.803719 8.458312 35 H 11.201301 12.229973 12.146698 11.013652 9.866383 36 H 6.255070 7.328269 7.317880 6.226176 4.926139 37 H 2.887111 4.220865 5.270231 5.310324 4.321315 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293026 9.444480 9.556875 8.540176 7.252703 43 H 7.687541 8.938769 9.299964 8.493711 7.168741 31 32 33 34 35 31 C 0.000000 32 H 15.330993 0.000000 33 H 12.831557 4.165781 0.000000 34 H 12.013480 5.238504 3.875900 0.000000 35 H 13.355230 6.164704 7.358828 4.263576 0.000000 36 H 8.635704 6.801081 5.435289 4.512457 5.832551 37 H 6.602010 10.685016 7.203386 6.999360 10.109045 38 H 4.578053 12.489506 9.224478 8.874893 11.477308 39 H 2.673838 14.627100 11.563629 11.055515 13.195571 40 H 2.675626 13.320263 11.360262 10.322486 11.136388 41 H 4.595023 10.901834 8.938361 7.911475 9.008131 42 H 10.880652 4.589689 3.830945 4.538114 6.141060 43 H 10.674797 5.132826 2.758069 4.520768 7.245668 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610431 2.214428 0.000000 39 H 8.328961 4.661642 2.450510 0.000000 40 H 6.550365 6.335738 4.961985 4.307489 0.000000 41 H 4.118321 4.806588 4.304357 4.960330 2.477900 42 H 2.674485 7.057097 8.464463 10.375930 8.880122 43 H 3.312612 6.016209 7.647917 9.758736 9.028021 41 42 43 41 H 0.000000 42 H 6.517065 0.000000 43 H 6.661450 1.782106 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): 0.3149046 0.0583592 0.0551951 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 2801.5999027131 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000006 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3202 994. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000377 -0.000000056 -0.000000121 2 9 -0.000001353 0.000000889 0.000000632 3 9 0.000000155 -0.000000120 -0.000000091 4 8 -0.000000869 -0.000000074 -0.000000204 5 1 -0.000000987 0.000000176 0.000000029 6 7 -0.000001678 -0.000000555 -0.000000797 7 7 -0.000000914 -0.000000502 -0.000000668 8 7 -0.000000976 -0.000000539 -0.000000645 9 7 0.000000464 0.000000018 0.000000019 10 7 0.000002609 0.000000205 0.000000593 11 6 -0.000001384 -0.000000575 -0.000000721 12 6 -0.000001353 -0.000000540 -0.000000767 13 6 -0.000000558 -0.000000496 -0.000000526 14 6 -0.000000395 -0.000000117 -0.000000208 15 6 -0.000000514 0.000000133 0.000000132 16 6 -0.000001001 0.000000374 0.000000173 17 6 -0.000001015 0.000000579 0.000000417 18 6 -0.000000581 0.000000704 0.000000537 19 6 -0.000000255 0.000000286 0.000000324 20 6 -0.000000250 0.000000276 0.000000074 21 6 -0.000000041 -0.000000077 -0.000000150 22 6 0.000000045 -0.000000033 0.000000094 23 6 0.000000076 0.000000035 0.000000009 24 6 0.000000518 -0.000000049 0.000000152 25 6 0.000000955 0.000000081 0.000000186 26 6 0.000000985 0.000000063 0.000000211 27 6 0.000001418 0.000000090 0.000000308 28 6 0.000001810 0.000000129 0.000000395 29 6 0.000001788 0.000000140 0.000000386 30 6 0.000001356 0.000000090 0.000000298 31 6 0.000002233 0.000000206 0.000000595 32 1 -0.000001498 -0.000000574 -0.000000771 33 1 -0.000001489 -0.000000550 -0.000000743 34 1 -0.000001246 0.000000397 0.000000198 35 1 -0.000000691 0.000000837 0.000000707 36 1 0.000000258 -0.000000056 -0.000000044 37 1 -0.000000043 0.000000025 0.000000004 38 1 0.000000663 0.000000033 0.000000136 39 1 0.000001419 0.000000101 0.000000332 40 1 0.000002091 0.000000170 0.000000487 41 1 0.000001325 0.000000092 0.000000298 42 1 -0.000000204 -0.000000546 -0.000000564 43 1 -0.000000497 -0.000000674 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000020 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= -8.64D-12 DEPred=-4.61D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00033 0.00291 0.00517 0.00566 0.00855 Eigenvalues --- 0.01139 0.01485 0.01540 0.01693 0.01791 Eigenvalues --- 0.01818 0.01865 0.01961 0.02014 0.02065 Eigenvalues --- 0.02073 0.02125 0.02133 0.02141 0.02169 Eigenvalues --- 0.02174 0.02183 0.02200 0.02206 0.02243 Eigenvalues --- 0.02373 0.02391 0.02413 0.02492 0.02509 Eigenvalues --- 0.02555 0.04015 0.04705 0.04950 0.05448 Eigenvalues --- 0.05628 0.06078 0.06657 0.07194 0.07340 Eigenvalues --- 0.07541 0.08459 0.09372 0.11424 0.12742 Eigenvalues --- 0.14867 0.15651 0.15843 0.15901 0.15954 Eigenvalues --- 0.16000 0.16006 0.16012 0.16039 0.16091 Eigenvalues --- 0.16206 0.16296 0.18733 0.20841 0.22024 Eigenvalues --- 0.22626 0.22902 0.23066 0.23611 0.23770 Eigenvalues --- 0.23902 0.24186 0.24243 0.24767 0.25030 Eigenvalues --- 0.25121 0.25329 0.25464 0.25819 0.26241 Eigenvalues --- 0.27476 0.28377 0.31718 0.33354 0.34358 Eigenvalues --- 0.34370 0.34751 0.34991 0.35242 0.35324 Eigenvalues --- 0.35357 0.35396 0.35448 0.35574 0.35822 Eigenvalues --- 0.35866 0.36033 0.36434 0.36679 0.39823 Eigenvalues --- 0.40446 0.40519 0.41263 0.41751 0.42391 Eigenvalues --- 0.42966 0.43715 0.44847 0.45576 0.45791 Eigenvalues --- 0.46488 0.46568 0.46770 0.47184 0.48636 Eigenvalues --- 0.49303 0.50438 0.51422 0.51714 0.52176 Eigenvalues --- 0.53554 0.54046 0.54254 0.56162 0.57546 Eigenvalues --- 0.59818 0.66108 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.56387321D-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= 3.32607310D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 -0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 -0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 -0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 -0.00000 0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93384 0.00000 0.00000 0.00000 0.00000 1.93384 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 -0.00000 0.00000 -0.00000 -0.00000 1.85163 A27 2.09258 -0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13006 0.00000 0.00000 -0.00000 -0.00000 2.13006 A29 2.05934 -0.00000 0.00000 -0.00000 -0.00000 2.05934 A30 2.07373 -0.00000 0.00000 -0.00000 -0.00000 2.07373 A31 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A32 2.07096 0.00000 0.00000 -0.00000 -0.00000 2.07096 A33 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 A34 2.08974 0.00000 0.00000 -0.00000 -0.00000 2.08974 A35 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12870 A36 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A37 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 A38 2.14238 0.00000 0.00000 -0.00000 -0.00000 2.14238 A39 2.07272 0.00000 0.00000 -0.00000 -0.00000 2.07272 A40 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 -0.00000 0.00000 -0.00000 -0.00000 2.15039 A43 2.22999 -0.00000 0.00000 0.00000 0.00000 2.22999 A44 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 A45 2.01174 0.00000 0.00000 -0.00000 -0.00000 2.01174 A46 1.96694 0.00000 0.00000 0.00000 0.00000 1.96694 A47 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23424 -0.00000 0.00000 0.00000 0.00000 2.23424 A52 1.99529 -0.00000 0.00000 -0.00000 -0.00000 1.99529 A53 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 0.00000 0.00000 0.00000 0.00000 2.18779 A55 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 -0.00000 -0.00000 2.08050 A58 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A59 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06868 0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08323 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 0.00000 0.00000 0.00001 0.00001 0.07762 D72 -3.12272 0.00000 0.00000 0.00001 0.00001 -3.12271 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D77 -3.13067 0.00000 0.00000 -0.00000 -0.00000 -3.13067 D78 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D79 -3.08463 -0.00000 0.00000 -0.00001 -0.00001 -3.08465 D80 0.05727 -0.00000 0.00000 -0.00001 -0.00001 0.05726 D81 0.06747 0.00000 0.00000 -0.00001 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D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 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 0.000016 0.000004 NO Predicted change in Energy=-1.382770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190563 5.354166 7.722183 2 9 0 -0.344533 7.429233 1.436079 3 9 0 2.935146 10.161295 4.811866 4 8 0 2.705761 5.928617 5.037236 5 1 0 1.759426 5.737544 4.980961 6 7 0 5.192620 6.072523 1.650567 7 7 0 4.919234 8.139514 2.530342 8 7 0 4.746432 7.191430 3.479223 9 7 0 1.871141 7.726692 8.747188 10 7 0 -0.084945 9.145673 15.957156 11 6 0 5.184565 7.417917 1.456256 12 6 0 4.908875 5.969389 2.936608 13 6 0 4.399116 7.547556 4.832572 14 6 0 2.894342 7.321016 5.129449 15 6 0 2.003150 8.103148 4.109644 16 6 0 1.188484 7.401965 3.214676 17 6 0 0.434627 8.117163 2.295493 18 6 0 0.418939 9.513303 2.278941 19 6 0 1.253186 10.205700 3.141524 20 6 0 2.035448 9.495668 4.013359 21 6 0 2.541219 7.843405 6.467311 22 6 0 2.191485 7.121869 7.591936 23 6 0 1.765996 5.502241 9.344302 24 6 0 1.638470 6.848957 9.729027 25 6 0 1.271439 7.318931 11.074022 26 6 0 1.087544 6.426578 12.139296 27 6 0 0.738665 6.892000 13.397546 28 6 0 0.569114 8.267479 13.607048 29 6 0 0.752793 9.169275 12.548744 30 6 0 1.101068 8.693371 11.295462 31 6 0 0.208530 8.751648 14.903258 32 1 0 5.386025 7.880505 0.499295 33 1 0 4.813231 5.058809 3.509888 34 1 0 1.163151 6.319372 3.177394 35 1 0 -0.289611 10.011613 1.616971 36 1 0 2.550908 8.921256 6.593030 37 1 0 1.619748 4.619168 9.951731 38 1 0 1.218893 5.359189 11.999992 39 1 0 0.598462 6.196757 14.217771 40 1 0 0.621477 10.233088 12.713787 41 1 0 1.244326 9.382831 10.471218 42 1 0 4.654206 8.595579 4.973483 43 1 0 4.976282 6.932566 5.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455855 4.580446 0.967070 0.000000 6 N 6.811233 5.704974 5.639863 4.204129 4.794847 7 N 6.492998 5.423021 3.637246 4.008996 4.664696 8 N 5.283059 5.490803 3.725157 2.861196 3.645711 9 N 2.604140 7.645261 4.748279 4.206354 4.260711 10 N 9.347098 14.624474 11.591804 11.721013 11.640185 11 C 7.244649 5.529146 4.883250 4.602814 5.194110 12 C 5.538000 5.655177 4.998428 3.044341 3.761936 13 C 4.247177 5.835441 2.995876 2.351660 3.204080 14 C 3.329575 4.913553 2.858270 1.408135 1.953834 15 C 4.543397 3.621287 2.365947 2.466308 2.532721 16 C 5.051263 2.348253 3.635346 2.791882 2.493198 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866152 2.986674 23 C 1.683287 8.408782 6.604292 4.428970 4.369685 24 C 2.562544 8.546462 6.068890 4.898882 4.877909 25 C 3.992483 9.773100 7.075419 6.358699 6.313819 26 C 4.677350 10.845045 8.429292 7.301085 7.222738 27 C 6.056623 12.022422 9.445989 8.642474 8.556495 28 C 6.763736 12.233965 9.302680 9.136587 9.067898 29 C 6.318064 11.301469 8.099756 8.410630 8.370270 30 C 5.010551 10.044663 6.896061 7.027397 7.003090 31 C 8.187746 13.543248 10.547878 10.561443 10.485327 32 H 8.292374 5.824132 5.459586 5.620195 6.150596 33 H 4.970820 6.043354 5.590860 2.744228 3.456944 34 H 4.758393 2.556772 4.535619 2.447722 1.986686 35 H 8.069491 2.589290 4.541895 6.110754 5.812284 36 H 3.758851 6.099496 2.204060 3.376443 3.655302 37 H 2.415976 9.179935 7.672265 5.200610 5.096943 38 H 4.386778 10.877759 8.813337 7.142479 7.049973 39 H 6.740729 12.875554 10.471328 9.423102 9.320803 40 H 7.154161 11.661109 8.233988 9.044454 9.016731 41 H 4.968169 9.379486 5.957612 6.602693 6.610323 42 H 4.912397 6.233858 2.330828 3.303512 4.067945 43 H 3.881971 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936171 6.025384 0.000000 10 N 15.555559 14.364313 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525107 12 C 1.321002 2.207850 1.346924 6.788136 14.302507 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394920 2.484004 3.781475 11.377380 15 C 4.510345 3.316484 2.958759 4.654671 12.075204 16 C 4.499662 3.864038 3.573976 5.583919 12.924122 17 C 5.218714 4.490808 4.566165 6.621209 13.710172 18 C 5.917926 4.712023 5.055588 6.865792 13.692429 19 C 5.901291 4.252361 4.626298 6.160424 12.928831 20 C 5.221919 3.514928 3.597811 5.056225 12.135602 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441595 7.957900 6.792312 2.305598 7.773701 24 C 8.859816 8.015611 6.988331 1.337372 6.858181 25 C 10.282544 9.325998 8.353012 2.437226 5.387185 26 C 11.269003 10.485609 9.432355 3.716277 4.831590 27 C 12.589708 11.710233 10.701634 4.858502 3.508416 28 C 13.005847 11.900980 11.008210 5.060233 2.592687 29 C 12.168492 10.898992 10.105307 4.217058 3.509934 30 C 10.799706 9.576664 8.754319 2.832169 4.831417 31 C 14.410159 13.253471 12.390941 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446204 33 H 2.151424 3.234423 2.133888 6.572884 13.986746 34 H 4.316105 4.223714 3.700201 5.788299 13.147929 35 H 6.750735 5.609908 6.064911 7.792927 14.367764 36 H 6.286642 4.767130 4.184306 2.555281 9.730618 37 H 9.153523 8.851919 7.634530 3.342279 7.711054 38 H 11.109003 10.540257 9.402348 4.075688 5.629973 39 H 13.381194 12.611082 11.554715 5.821314 3.491219 40 H 12.672824 11.249725 10.561444 4.855675 3.492985 41 H 10.215236 8.837890 8.121267 2.471432 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975109 43 H 3.976739 3.231238 2.076990 4.543249 11.802485 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468897 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365885 3.996362 3.598186 2.565708 1.398679 17 C 4.873927 5.004284 4.741139 3.836059 2.398250 18 C 5.270545 5.757723 5.121231 4.365677 2.801738 19 C 5.105643 5.599320 4.452219 3.868674 2.433193 20 C 4.557714 4.674464 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559344 2.568562 3.622808 23 C 8.807820 7.152235 5.610021 4.727166 5.850009 24 C 9.018716 7.589872 5.664317 4.791261 5.769182 25 C 10.383823 9.014973 6.985008 6.162124 7.046486 26 C 11.484584 9.975022 8.100081 7.294004 8.253759 27 C 12.752921 11.299252 9.337421 8.555257 9.451504 28 C 13.025585 11.746192 9.600970 8.841502 9.606464 29 C 12.072743 10.950135 8.687057 7.940292 8.597583 30 C 10.729012 9.580706 7.345677 6.566499 7.266231 31 C 14.400056 13.154275 10.974041 10.236584 10.960991 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510087 3.769737 3.836603 2.794786 2.180950 35 H 6.059677 6.716046 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671432 37 H 9.628811 7.864694 6.519673 5.672652 6.812863 38 H 11.451431 9.804757 8.140926 7.338955 8.390588 39 H 13.615427 12.078743 10.215263 9.441008 10.381798 40 H 12.469119 11.495831 9.143095 8.436128 8.970894 41 H 10.032742 9.047147 6.716790 5.958870 6.533226 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105023 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805435 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550266 4.681532 4.983480 4.277888 3.001276 22 C 4.499429 5.668286 6.090057 5.495141 4.297147 23 C 6.443196 7.635186 8.235442 7.801279 6.666259 24 C 6.553249 7.636427 8.005609 7.403470 6.311223 25 C 7.860222 8.854378 9.104696 8.441463 7.427978 26 C 8.978329 10.009237 10.353815 9.760589 8.737773 27 C 10.205549 11.173587 11.427897 10.790334 9.824647 28 C 10.446727 11.313353 11.397396 10.665451 9.782507 29 C 9.509891 10.311999 10.280986 9.477360 8.637391 30 C 8.183793 9.042987 9.079386 8.294395 7.385511 31 C 11.806985 12.625745 12.649023 11.897225 11.067118 32 H 5.022116 5.272445 5.523143 5.428468 5.117007 33 H 4.326237 5.477267 6.377111 6.268979 5.258829 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946861 4.857369 4.848420 3.904711 2.692647 37 H 7.301908 8.500498 9.179663 8.816044 7.695279 38 H 9.019736 10.119229 10.601671 10.097639 9.031253 39 H 11.084618 12.077066 12.392231 11.797608 10.820248 40 H 9.928235 10.632633 10.461602 9.593123 8.845368 41 H 7.522257 8.312642 8.234786 7.375745 6.507115 42 H 4.065630 5.020494 5.102967 4.185153 2.930852 43 H 4.462660 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024282 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406316 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476127 5.552625 4.974150 3.757539 2.422307 30 C 5.109552 4.168301 3.799009 2.478787 1.402550 31 C 8.799520 7.748789 6.624677 5.695404 4.224393 32 H 6.611468 7.815764 9.848598 10.014800 11.360900 33 H 4.654285 5.271896 6.597170 7.208428 8.652663 34 H 3.878827 4.603222 6.249950 6.590166 7.960376 35 H 6.020010 7.085666 9.179956 8.917698 9.956065 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240961 2.944414 38 H 6.207289 4.846023 2.715231 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958049 6.194995 5.919819 4.625517 3.406404 41 H 4.481410 3.781445 4.074440 2.669591 2.150301 42 H 2.694811 3.884985 6.083959 5.895808 7.091511 43 H 2.764605 3.471919 5.188674 5.366904 6.681528 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493216 13.745543 13.970166 12.973703 11.643832 33 H 9.498327 10.850274 11.413182 10.727721 9.359774 34 H 8.962861 10.244979 10.626649 9.803700 8.458295 35 H 11.201265 12.229933 12.146660 11.013618 9.866354 36 H 6.255071 7.328269 7.317880 6.226175 4.926138 37 H 2.887111 4.220866 5.270232 5.310325 4.321316 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293040 9.444494 9.556886 8.540183 7.252708 43 H 7.687564 8.938792 9.299983 8.493724 7.168753 31 32 33 34 35 31 C 0.000000 32 H 15.330998 0.000000 33 H 12.831571 4.165781 0.000000 34 H 12.013457 5.238513 3.875907 0.000000 35 H 13.355189 6.164711 7.358831 4.263576 0.000000 36 H 8.635704 6.801078 5.435289 4.512454 5.832545 37 H 6.602011 10.685023 7.203399 6.999344 10.109022 38 H 4.578053 12.489518 9.224498 8.874869 11.477271 39 H 2.673838 14.627110 11.563649 11.055489 13.195528 40 H 2.675626 13.320261 11.360269 10.322469 11.136357 41 H 4.595024 10.901830 8.938365 7.911462 9.008108 42 H 10.880663 4.589689 3.830945 4.538119 6.141063 43 H 10.674817 5.132826 2.758069 4.520772 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610433 2.214428 0.000000 39 H 8.328963 4.661643 2.450510 0.000000 40 H 6.550364 6.335739 4.961985 4.307489 0.000000 41 H 4.118319 4.806589 4.304357 4.960330 2.477900 42 H 2.674484 7.057105 8.464480 10.375947 8.880126 43 H 3.312613 6.016224 7.647943 9.758762 9.028032 41 42 43 41 H 0.000000 42 H 6.517066 0.000000 43 H 6.661456 1.782106 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): 0.3149041 0.0583592 0.0551951 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 2801.6001566822 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2993 857. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 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 -0.000000385 -0.000000056 -0.000000070 2 9 -0.000001375 0.000000861 0.000000612 3 9 0.000000155 -0.000000103 -0.000000075 4 8 -0.000000871 -0.000000115 -0.000000201 5 1 -0.000000933 0.000000192 0.000000034 6 7 -0.000001656 -0.000000611 -0.000000794 7 7 -0.000000953 -0.000000493 -0.000000661 8 7 -0.000000899 -0.000000529 -0.000000668 9 7 0.000000511 -0.000000019 0.000000105 10 7 0.000002610 0.000000215 0.000000622 11 6 -0.000001380 -0.000000545 -0.000000690 12 6 -0.000001410 -0.000000557 -0.000000769 13 6 -0.000000512 -0.000000494 -0.000000530 14 6 -0.000000565 -0.000000023 -0.000000254 15 6 -0.000000535 0.000000069 0.000000064 16 6 -0.000000928 0.000000437 0.000000231 17 6 -0.000000991 0.000000667 0.000000434 18 6 -0.000000652 0.000000617 0.000000507 19 6 -0.000000251 0.000000370 0.000000320 20 6 -0.000000238 0.000000162 0.000000099 21 6 -0.000000045 -0.000000097 -0.000000037 22 6 0.000000051 0.000000005 -0.000000057 23 6 0.000000056 0.000000016 0.000000010 24 6 0.000000470 0.000000012 0.000000102 25 6 0.000000950 0.000000049 0.000000200 26 6 0.000000989 0.000000068 0.000000201 27 6 0.000001399 0.000000108 0.000000325 28 6 0.000001808 0.000000141 0.000000412 29 6 0.000001780 0.000000142 0.000000418 30 6 0.000001349 0.000000084 0.000000303 31 6 0.000002255 0.000000174 0.000000507 32 1 -0.000001487 -0.000000570 -0.000000773 33 1 -0.000001477 -0.000000535 -0.000000750 34 1 -0.000001236 0.000000404 0.000000196 35 1 -0.000000662 0.000000837 0.000000694 36 1 0.000000256 -0.000000089 -0.000000041 37 1 -0.000000011 0.000000029 0.000000011 38 1 0.000000676 0.000000043 0.000000142 39 1 0.000001428 0.000000107 0.000000327 40 1 0.000002095 0.000000159 0.000000482 41 1 0.000001331 0.000000096 0.000000296 42 1 -0.000000213 -0.000000567 -0.000000568 43 1 -0.000000505 -0.000000664 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 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 23 24 64 DE= 2.68D-11 DEPred=-1.38D-12 R=-1.94D+01 Trust test=-1.94D+01 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00034 0.00292 0.00514 0.00584 0.00851 Eigenvalues --- 0.01139 0.01488 0.01532 0.01692 0.01792 Eigenvalues --- 0.01809 0.01854 0.01963 0.02026 0.02064 Eigenvalues --- 0.02077 0.02125 0.02132 0.02140 0.02172 Eigenvalues --- 0.02177 0.02182 0.02200 0.02207 0.02248 Eigenvalues --- 0.02365 0.02391 0.02416 0.02484 0.02509 Eigenvalues --- 0.02542 0.04031 0.04711 0.04950 0.05463 Eigenvalues --- 0.05654 0.06277 0.06651 0.07172 0.07311 Eigenvalues --- 0.07550 0.08458 0.09373 0.11436 0.12738 Eigenvalues --- 0.14820 0.15710 0.15817 0.15903 0.15958 Eigenvalues --- 0.16000 0.16006 0.16012 0.16040 0.16090 Eigenvalues --- 0.16207 0.16361 0.18660 0.21110 0.22025 Eigenvalues --- 0.22623 0.22906 0.23065 0.23637 0.23779 Eigenvalues --- 0.23916 0.24188 0.24250 0.24763 0.25036 Eigenvalues --- 0.25122 0.25345 0.25466 0.25820 0.26259 Eigenvalues --- 0.27466 0.28386 0.31705 0.33287 0.34341 Eigenvalues --- 0.34374 0.34740 0.34991 0.35241 0.35324 Eigenvalues --- 0.35357 0.35395 0.35448 0.35576 0.35824 Eigenvalues --- 0.35868 0.36021 0.36447 0.36717 0.39810 Eigenvalues --- 0.40500 0.40873 0.41341 0.41766 0.42390 Eigenvalues --- 0.42964 0.43702 0.44803 0.45575 0.45806 Eigenvalues --- 0.46512 0.46575 0.46783 0.47190 0.48659 Eigenvalues --- 0.49310 0.50479 0.51473 0.51830 0.52188 Eigenvalues --- 0.53565 0.54062 0.54262 0.56139 0.57509 Eigenvalues --- 0.59783 0.66009 1.26499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.54089021D-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= 3.38576970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 -0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 -0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 -0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 -0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 -0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 0.00000 0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85163 0.00000 0.00000 0.00000 0.00000 1.85163 A27 2.09258 0.00000 0.00000 0.00000 0.00000 2.09258 A28 2.13006 -0.00000 0.00000 0.00000 0.00000 2.13006 A29 2.05934 -0.00000 0.00000 -0.00000 -0.00000 2.05934 A30 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 A31 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A36 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A37 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 A38 2.14238 0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 A40 2.04649 0.00000 0.00000 -0.00000 -0.00000 2.04649 A41 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 A43 2.22999 0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 A45 2.01174 -0.00000 0.00000 0.00000 0.00000 2.01174 A46 1.96694 -0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 1.99529 0.00000 0.00000 0.00000 0.00000 1.99529 A53 2.10006 0.00000 0.00000 0.00000 0.00000 2.10006 A54 2.18779 -0.00000 0.00000 -0.00000 -0.00000 2.18779 A55 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 0.00000 0.00000 0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A62 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A63 2.09497 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01007 D27 -3.07971 0.00000 0.00000 0.00000 0.00000 -3.07971 D28 -0.00885 -0.00000 0.00000 -0.00000 -0.00000 -0.00885 D29 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D30 1.14113 -0.00000 0.00000 -0.00000 -0.00000 1.14113 D31 -0.97570 -0.00000 0.00000 -0.00000 -0.00000 -0.97571 D32 -3.02494 -0.00000 0.00000 -0.00000 -0.00000 -3.02495 D33 -3.05045 0.00000 0.00000 -0.00000 -0.00000 -3.05045 D34 1.11590 0.00000 0.00000 -0.00000 -0.00000 1.11590 D35 -0.93334 -0.00000 0.00000 -0.00000 -0.00000 -0.93335 D36 -0.96186 0.00000 0.00000 -0.00000 -0.00000 -0.96186 D37 -3.07869 0.00000 0.00000 -0.00000 -0.00000 -3.07870 D38 1.15525 -0.00000 0.00000 -0.00000 -0.00000 1.15525 D39 -0.04213 -0.00000 0.00000 -0.00000 -0.00000 -0.04213 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 0.00000 -0.00000 -0.00000 2.00240 D42 -1.08526 -0.00000 0.00000 -0.00000 -0.00000 -1.08526 D43 -2.18297 -0.00000 0.00000 -0.00000 -0.00000 -2.18297 D44 1.01255 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0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 -0.00000 -0.00000 -3.10965 D64 0.08323 -0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 -0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 -0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07762 -0.00000 0.00000 -0.00001 -0.00001 0.07761 D72 -3.12271 -0.00000 0.00000 -0.00001 -0.00001 -3.12272 D73 -3.06791 -0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13066 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08465 0.00000 0.00000 0.00003 0.00003 -3.08461 D80 0.05726 0.00000 0.00000 0.00003 0.00003 0.05729 D81 0.06746 0.00000 0.00000 0.00003 0.00003 0.06749 D82 -3.07382 -0.00000 0.00000 0.00003 0.00003 -3.07379 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13431 0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.387820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190544 5.354168 7.722179 2 9 0 -0.344515 7.429247 1.436051 3 9 0 2.935141 10.161298 4.811869 4 8 0 2.705743 5.928619 5.037233 5 1 0 1.759407 5.737550 4.980956 6 7 0 5.192625 6.072512 1.650581 7 7 0 4.919240 8.139506 2.530352 8 7 0 4.746429 7.191423 3.479233 9 7 0 1.871131 7.726694 8.747188 10 7 0 -0.084921 9.145666 15.957167 11 6 0 5.184575 7.417907 1.456269 12 6 0 4.908871 5.969381 2.936620 13 6 0 4.399106 7.547552 4.832579 14 6 0 2.894329 7.321019 5.129447 15 6 0 2.003146 8.103153 4.109636 16 6 0 1.188487 7.401974 3.214661 17 6 0 0.434639 8.117174 2.295472 18 6 0 0.418955 9.513313 2.278921 19 6 0 1.253196 10.205708 3.141512 20 6 0 2.035449 9.495673 4.013353 21 6 0 2.541203 7.843407 6.467309 22 6 0 2.191470 7.121872 7.591934 23 6 0 1.765983 5.502243 9.344299 24 6 0 1.638462 6.848958 9.729027 25 6 0 1.271437 7.318931 11.074024 26 6 0 1.087582 6.426580 12.139305 27 6 0 0.738710 6.891999 13.397558 28 6 0 0.569126 8.267475 13.607054 29 6 0 0.752765 9.169270 12.548742 30 6 0 1.101034 8.693368 11.295459 31 6 0 0.208548 8.751642 14.903267 32 1 0 5.386044 7.880492 0.499309 33 1 0 4.813220 5.058802 3.509901 34 1 0 1.163152 6.319380 3.177378 35 1 0 -0.289587 10.011626 1.616945 36 1 0 2.550892 8.921258 6.593028 37 1 0 1.619733 4.619170 9.951729 38 1 0 1.218961 5.359193 12.000006 39 1 0 0.598538 6.196758 14.217790 40 1 0 0.621423 10.233080 12.713781 41 1 0 1.244262 9.382827 10.471208 42 1 0 4.654199 8.595574 4.973491 43 1 0 4.976265 6.932561 5.527172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088574 0.000000 3 F 5.668582 5.442095 0.000000 4 O 2.793628 4.952218 4.244877 0.000000 5 H 2.801278 4.455859 4.580446 0.967070 0.000000 6 N 6.811226 5.704969 5.639870 4.204128 4.794849 7 N 6.492993 5.423014 3.637254 4.008995 4.664697 8 N 5.283052 5.490798 3.725163 2.861195 3.645712 9 N 2.604140 7.645278 4.748278 4.206354 4.260713 10 N 9.347097 14.624510 11.591805 11.721013 11.640189 11 C 7.244644 5.529139 4.883257 4.602813 5.194112 12 C 5.537993 5.655173 4.998433 3.044341 3.761938 13 C 4.247171 5.835439 2.995879 2.351660 3.204080 14 C 3.329575 4.913552 2.858270 1.408135 1.953834 15 C 4.543402 3.621287 2.365947 2.466308 2.532723 16 C 5.051271 2.348253 3.635346 2.791882 2.493202 17 C 6.337708 1.348677 4.094289 4.179107 3.824846 18 C 7.075738 2.374163 3.628623 5.068305 4.832618 19 C 6.737846 3.629051 2.370866 4.898687 4.858419 20 C 5.561610 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814848 2.875463 2.395538 2.693526 22 C 1.772496 6.664877 4.185680 2.866151 2.986675 23 C 1.683287 8.408801 6.604290 4.428969 4.369688 24 C 2.562544 8.546483 6.068889 4.898882 4.877912 25 C 3.992483 9.773126 7.075418 6.358698 6.313822 26 C 4.677349 10.845086 8.429289 7.301085 7.222747 27 C 6.056622 12.022464 9.445987 8.642474 8.556504 28 C 6.763735 12.233997 9.302681 9.136587 9.067902 29 C 6.318063 11.301487 8.099759 8.410631 8.370270 30 C 5.010550 10.044676 6.896064 7.027397 7.003089 31 C 8.187745 13.543283 10.547879 10.561443 10.485331 32 H 8.292369 5.824124 5.459595 5.620194 6.150598 33 H 4.970810 6.043351 5.590864 2.744228 3.456946 34 H 4.758401 2.556772 4.535619 2.447722 1.986691 35 H 8.069501 2.589290 4.541896 6.110754 5.812287 36 H 3.758852 6.099500 2.204058 3.376443 3.655301 37 H 2.415976 9.179955 7.672264 5.200610 5.096946 38 H 4.386777 10.877809 8.813331 7.142477 7.049986 39 H 6.740727 12.875606 10.471325 9.423101 9.320814 40 H 7.154161 11.661119 8.233994 9.044455 9.016727 41 H 4.968169 9.379485 5.957618 6.602694 6.610316 42 H 4.912392 6.233855 2.330831 3.303512 4.067945 43 H 3.881961 6.730132 3.886204 2.530457 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008150 6.936169 6.025380 0.000000 10 N 15.555551 14.364309 13.522568 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014472 15.525102 12 C 1.321002 2.207850 1.346924 6.788130 14.302496 13 C 3.595904 2.433352 1.441876 4.663358 12.100286 14 C 4.352406 3.394921 2.484004 3.781475 11.377380 15 C 4.510346 3.316484 2.958759 4.654679 12.075216 16 C 4.499659 3.864033 3.573972 5.583932 12.924143 17 C 5.218712 4.490803 4.566162 6.621224 13.710202 18 C 5.917926 4.712021 5.055587 6.865806 13.692460 19 C 5.901294 4.252362 4.626299 6.160434 12.928854 20 C 5.221923 3.514931 3.597814 5.056231 12.135615 21 C 5.776415 4.608945 3.770504 2.379173 9.932261 22 C 6.738528 5.839171 4.842206 1.342773 8.902518 23 C 8.441586 7.957894 6.792304 2.305598 7.773699 24 C 8.859809 8.015606 6.988323 1.337372 6.858181 25 C 10.282536 9.325993 8.353004 2.437226 5.387184 26 C 11.268987 10.485595 9.432338 3.716276 4.831590 27 C 12.589693 11.710221 10.701618 4.858501 3.508416 28 C 13.005839 11.900975 11.008202 5.060234 2.592687 29 C 12.168491 10.898995 10.105307 4.217059 3.509934 30 C 10.799706 9.576668 8.754320 2.832171 4.831417 31 C 14.410150 13.253466 12.390932 6.458484 1.162791 32 H 2.152122 2.100031 3.124720 8.966927 16.446200 33 H 2.151424 3.234423 2.133888 6.572877 13.986732 34 H 4.316098 4.223707 3.700196 5.788311 13.147950 35 H 6.750733 5.609905 6.064909 7.792944 14.367802 36 H 6.286643 4.767132 4.184308 2.555281 9.730620 37 H 9.153514 8.851912 7.634521 3.342278 7.711051 38 H 11.108980 10.540236 9.402323 4.075686 5.629974 39 H 13.381173 12.611065 11.554694 5.821313 3.491219 40 H 12.672829 11.249734 10.561450 4.855677 3.492985 41 H 10.215244 8.837902 8.121277 2.471434 5.649665 42 H 4.206836 2.499435 2.052548 4.768775 11.975099 43 H 3.976739 3.231238 2.076990 4.543237 11.802467 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791067 2.563584 1.563955 0.000000 16 C 4.365881 3.996359 3.598184 2.565707 1.398679 17 C 4.873923 5.004282 4.741137 3.836059 2.398250 18 C 5.270543 5.757723 5.121230 4.365677 2.801738 19 C 5.105646 5.599322 4.452218 3.868673 2.433193 20 C 4.557718 4.674467 3.170675 2.590842 1.396218 21 C 5.681461 4.645815 2.492324 1.479007 2.432199 22 C 6.833206 5.512209 3.559340 2.568562 3.622813 23 C 8.807813 7.152225 5.610013 4.727165 5.850015 24 C 9.018711 7.589863 5.664308 4.791260 5.769190 25 C 10.383817 9.014963 6.984999 6.162124 7.046496 26 C 11.484570 9.975004 8.100062 7.294002 8.253771 27 C 12.752908 11.299234 9.337403 8.555256 9.451517 28 C 13.025580 11.746182 9.600961 8.841503 9.606475 29 C 12.072746 10.950133 8.687056 7.940294 8.597591 30 C 10.729015 9.580705 7.345678 6.566502 7.266237 31 C 14.400051 13.154264 10.974031 10.236584 10.961003 32 H 1.081826 3.133772 4.456695 5.287706 4.952579 33 H 3.149712 1.080257 2.848657 3.379748 4.186200 34 H 4.510080 3.769732 3.836599 2.794785 2.180949 35 H 6.059675 6.716045 6.196435 5.451088 3.887468 36 H 5.965120 5.257658 2.898645 2.195629 2.671434 37 H 9.628804 7.864684 6.519665 5.672652 6.812869 38 H 11.451410 9.804731 8.140900 7.338951 8.390602 39 H 13.615409 12.078720 10.215241 9.441006 10.381813 40 H 12.469127 11.495835 9.143101 8.436132 8.970900 41 H 10.032752 9.047154 6.716801 5.958874 6.533228 42 H 3.746872 3.333255 1.087786 2.178522 2.831396 43 H 4.105022 2.764637 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550270 4.681536 4.983484 4.277891 3.001278 22 C 4.499438 5.668296 6.090066 5.495148 4.297151 23 C 6.443209 7.635202 8.235456 7.801289 6.666264 24 C 6.553263 7.636445 8.005627 7.403482 6.311230 25 C 7.860239 8.854400 9.104717 8.441478 7.427987 26 C 8.978354 10.009270 10.353848 9.760610 8.737784 27 C 10.205574 11.173621 11.427931 10.790358 9.824660 28 C 10.446747 11.313380 11.397423 10.665471 9.782518 29 C 9.509903 10.312015 10.281003 9.477374 8.637400 30 C 8.183803 9.042999 9.079399 8.294406 7.385518 31 C 11.807006 12.625773 12.649052 11.897246 11.067130 32 H 5.022111 5.272440 5.523142 5.428471 5.117011 33 H 4.326235 5.477266 6.377112 6.268981 5.258831 34 H 1.083531 2.130857 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946864 4.857372 4.848423 3.904714 2.692649 37 H 7.301921 8.500514 9.179678 8.816054 7.695285 38 H 9.019765 10.119269 10.601709 10.097663 9.031265 39 H 11.084648 12.077107 12.392271 11.797635 10.820262 40 H 9.928242 10.632643 10.461613 9.593134 8.845376 41 H 7.522258 8.312642 8.234787 7.375748 6.507119 42 H 4.065627 5.020491 5.102965 4.185152 2.930852 43 H 4.462658 5.698557 6.162832 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527417 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556732 1.471258 0.000000 26 C 6.024280 4.730812 3.021040 2.508249 1.401755 27 C 7.223746 5.989042 4.406315 3.777502 2.421751 28 C 7.419224 6.334515 5.220159 4.265532 2.794498 29 C 6.476129 5.552627 4.974148 3.757539 2.422307 30 C 5.109554 4.168303 3.799008 2.478787 1.402550 31 C 8.799520 7.748789 6.624675 5.695404 4.224393 32 H 6.611469 7.815762 9.848593 10.014796 11.360896 33 H 4.654283 5.271890 6.597158 7.208417 8.652651 34 H 3.878830 4.603230 6.249963 6.590180 7.960392 35 H 6.020015 7.085676 9.179973 8.917719 9.956091 36 H 1.085202 2.089208 4.458166 3.868003 4.927858 37 H 4.835907 3.486980 1.081747 2.240960 2.944413 38 H 6.207285 4.846021 2.715230 2.748223 2.168125 39 H 8.158147 6.877153 5.059268 4.653579 3.405191 40 H 6.958053 6.194997 5.919818 4.625517 3.406404 41 H 4.481415 3.781447 4.074439 2.669591 2.150301 42 H 2.694810 3.884981 6.083951 5.895800 7.091502 43 H 2.764603 3.471911 5.188659 5.366890 6.681512 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418799 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493204 13.745532 13.970163 12.973707 11.643837 33 H 9.498306 10.850253 11.413169 10.727716 9.359770 34 H 8.962887 10.245004 10.626668 9.803711 8.458304 35 H 11.201304 12.229975 12.146693 11.013639 9.866370 36 H 6.255069 7.328268 7.317881 6.226179 4.926142 37 H 2.887110 4.220864 5.270229 5.310322 4.321313 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877728 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875994 3.396078 2.145536 1.084093 42 H 8.293021 9.444476 9.556877 8.540185 7.252711 43 H 7.687534 8.938763 9.299966 8.493719 7.168751 31 32 33 34 35 31 C 0.000000 32 H 15.330994 0.000000 33 H 12.831557 4.165781 0.000000 34 H 12.013477 5.238506 3.875903 0.000000 35 H 13.355225 6.164709 7.358831 4.263576 0.000000 36 H 8.635706 6.801081 5.435290 4.512456 5.832549 37 H 6.602008 10.685016 7.203387 6.999358 10.109041 38 H 4.578053 12.489499 9.224469 8.874900 11.477317 39 H 2.673838 14.627095 11.563623 11.055520 13.195578 40 H 2.675626 13.320271 11.360269 10.322475 11.136370 41 H 4.595024 10.901842 8.938370 7.911462 9.008110 42 H 10.880654 4.589689 3.830945 4.538115 6.141061 43 H 10.674799 5.132826 2.758068 4.520769 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610428 2.214429 0.000000 39 H 8.328960 4.661641 2.450511 0.000000 40 H 6.550369 6.335735 4.961985 4.307489 0.000000 41 H 4.118326 4.806586 4.304357 4.960330 2.477900 42 H 2.674485 7.057098 8.464452 10.375923 8.880135 43 H 3.312612 6.016211 7.647902 9.758726 9.028035 41 42 43 41 H 0.000000 42 H 6.517081 0.000000 43 H 6.661467 1.782106 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): 0.3149045 0.0583592 0.0551951 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 2801.5998981034 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000033 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1922 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2507 2429. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000374 -0.000000032 -0.000000106 2 9 -0.000001380 0.000000861 0.000000607 3 9 0.000000143 -0.000000114 -0.000000096 4 8 -0.000000904 -0.000000052 -0.000000182 5 1 -0.000000948 0.000000173 0.000000015 6 7 -0.000001689 -0.000000541 -0.000000813 7 7 -0.000000915 -0.000000535 -0.000000651 8 7 -0.000000964 -0.000000516 -0.000000636 9 7 0.000000456 0.000000021 0.000000061 10 7 0.000002605 0.000000213 0.000000612 11 6 -0.000001370 -0.000000579 -0.000000752 12 6 -0.000001364 -0.000000540 -0.000000735 13 6 -0.000000516 -0.000000486 -0.000000545 14 6 -0.000000489 -0.000000138 -0.000000189 15 6 -0.000000549 0.000000161 0.000000056 16 6 -0.000000960 0.000000383 0.000000228 17 6 -0.000000989 0.000000612 0.000000444 18 6 -0.000000624 0.000000669 0.000000504 19 6 -0.000000252 0.000000351 0.000000332 20 6 -0.000000214 0.000000186 0.000000115 21 6 -0.000000030 -0.000000071 -0.000000092 22 6 0.000000062 -0.000000068 -0.000000016 23 6 0.000000072 0.000000003 0.000000001 24 6 0.000000525 0.000000012 0.000000106 25 6 0.000000944 0.000000074 0.000000208 26 6 0.000000966 0.000000064 0.000000229 27 6 0.000001403 0.000000099 0.000000322 28 6 0.000001808 0.000000137 0.000000429 29 6 0.000001790 0.000000133 0.000000406 30 6 0.000001363 0.000000101 0.000000308 31 6 0.000002254 0.000000174 0.000000513 32 1 -0.000001495 -0.000000568 -0.000000770 33 1 -0.000001480 -0.000000546 -0.000000747 34 1 -0.000001238 0.000000411 0.000000191 35 1 -0.000000675 0.000000843 0.000000701 36 1 0.000000262 -0.000000083 -0.000000040 37 1 -0.000000033 0.000000013 0.000000010 38 1 0.000000664 0.000000036 0.000000146 39 1 0.000001423 0.000000108 0.000000321 40 1 0.000002100 0.000000163 0.000000483 41 1 0.000001331 0.000000091 0.000000302 42 1 -0.000000213 -0.000000559 -0.000000566 43 1 -0.000000505 -0.000000665 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000735 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 0.000000010 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= -2.32D-11 DEPred=-1.39D-12 R= 1.67D+01 Trust test= 1.67D+01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00330 0.00517 0.00604 0.00849 Eigenvalues --- 0.01140 0.01489 0.01536 0.01693 0.01792 Eigenvalues --- 0.01814 0.01857 0.01960 0.02029 0.02065 Eigenvalues --- 0.02078 0.02125 0.02132 0.02141 0.02172 Eigenvalues --- 0.02178 0.02181 0.02200 0.02208 0.02251 Eigenvalues --- 0.02363 0.02404 0.02414 0.02484 0.02509 Eigenvalues --- 0.02539 0.04040 0.04712 0.04955 0.05455 Eigenvalues --- 0.05645 0.06254 0.06654 0.07198 0.07335 Eigenvalues --- 0.07547 0.08459 0.09375 0.11410 0.12746 Eigenvalues --- 0.14864 0.15691 0.15824 0.15902 0.15958 Eigenvalues --- 0.16000 0.16006 0.16011 0.16039 0.16092 Eigenvalues --- 0.16202 0.16330 0.18699 0.21032 0.22025 Eigenvalues --- 0.22640 0.22905 0.23064 0.23629 0.23769 Eigenvalues --- 0.23924 0.24189 0.24249 0.24763 0.25033 Eigenvalues --- 0.25121 0.25342 0.25472 0.25820 0.26253 Eigenvalues --- 0.27476 0.28386 0.31715 0.33213 0.34329 Eigenvalues --- 0.34369 0.34730 0.34991 0.35241 0.35324 Eigenvalues --- 0.35357 0.35395 0.35448 0.35576 0.35824 Eigenvalues --- 0.35863 0.36015 0.36418 0.36682 0.39813 Eigenvalues --- 0.40493 0.40713 0.41268 0.41765 0.42390 Eigenvalues --- 0.42979 0.43716 0.44814 0.45574 0.45804 Eigenvalues --- 0.46496 0.46573 0.46784 0.47192 0.48660 Eigenvalues --- 0.49324 0.50475 0.51471 0.51760 0.52175 Eigenvalues --- 0.53543 0.54076 0.54275 0.56140 0.57477 Eigenvalues --- 0.59759 0.65801 1.26488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.34822725D-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= 3.13468507D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78028 R36 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R37 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 0.00000 -0.00000 -0.00000 2.04927 R40 2.64871 -0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 -0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 0.00000 0.00000 0.00000 2.25397 A8 1.95791 -0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A12 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 -0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 0.00000 0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 -0.00000 0.00000 0.00000 0.00000 1.95573 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 0.00000 0.00000 0.00000 0.00000 1.93192 A26 1.85163 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.01174 A46 1.96694 0.00000 0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 A48 2.12426 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A49 1.95058 0.00000 0.00000 -0.00000 -0.00000 1.95058 A50 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A51 2.23424 -0.00000 0.00000 0.00000 0.00000 2.23424 A52 1.99529 -0.00000 0.00000 -0.00000 -0.00000 1.99529 A53 2.10006 -0.00000 0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 0.00000 0.00000 0.00000 0.00000 2.18779 A55 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A56 2.08022 -0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08050 -0.00000 0.00000 -0.00000 -0.00000 2.08050 A58 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A59 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A60 2.06868 -0.00000 0.00000 -0.00000 -0.00000 2.06868 A61 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A62 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A64 2.09713 0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 0.00000 0.00000 0.00000 0.00000 2.09242 A66 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A67 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10038 -0.00000 0.00000 -0.00000 -0.00000 2.10038 A70 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A71 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A72 2.09747 -0.00000 0.00000 -0.00000 -0.00000 2.09747 A73 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D2 3.08066 0.00000 0.00000 0.00000 0.00000 3.08067 D3 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D4 3.13667 -0.00000 0.00000 0.00001 0.00001 3.13668 D5 -2.88439 0.00000 0.00000 0.00000 0.00000 -2.88438 D6 -0.78192 0.00000 0.00000 0.00000 0.00000 -0.78191 D7 1.29805 -0.00000 0.00000 0.00000 0.00000 1.29805 D8 0.00211 -0.00000 0.00000 -0.00000 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D82 -3.07379 -0.00000 0.00000 -0.00010 -0.00010 -3.07389 D83 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D84 0.00759 0.00000 0.00000 -0.00001 -0.00001 0.00759 D85 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13431 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 D87 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00218 0.00000 0.00000 0.00000 0.00000 -0.00217 D90 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14069 D91 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D92 -3.14089 -0.00000 0.00000 -0.00000 -0.00000 -3.14089 D93 3.13601 0.00000 0.00000 0.00001 0.00001 3.13602 D94 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.347220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190585 5.354165 7.722188 2 9 0 -0.344535 7.429202 1.436083 3 9 0 2.935124 10.161297 4.811864 4 8 0 2.705775 5.928616 5.037239 5 1 0 1.759441 5.737535 4.980966 6 7 0 5.192624 6.072542 1.650564 7 7 0 4.919227 8.139531 2.530339 8 7 0 4.746433 7.191446 3.479221 9 7 0 1.871145 7.726690 8.747190 10 7 0 -0.084951 9.145680 15.957152 11 6 0 5.184560 7.417936 1.456253 12 6 0 4.908882 5.969406 2.936605 13 6 0 4.399117 7.547569 4.832570 14 6 0 2.894344 7.321018 5.129450 15 6 0 2.003145 8.103140 4.109644 16 6 0 1.188485 7.401950 3.214679 17 6 0 0.434621 8.117140 2.295495 18 6 0 0.418922 9.513279 2.278939 19 6 0 1.253164 10.205684 3.141521 20 6 0 2.035432 9.495660 4.013358 21 6 0 2.541220 7.843405 6.467313 22 6 0 2.191494 7.121868 7.591938 23 6 0 1.766014 5.502239 9.344306 24 6 0 1.638477 6.848954 9.729030 25 6 0 1.271442 7.318929 11.074024 26 6 0 1.087476 6.426573 12.139281 27 6 0 0.738595 6.891997 13.397530 28 6 0 0.569113 8.267482 13.607047 29 6 0 0.752861 9.169282 12.548758 30 6 0 1.101138 8.693376 11.295478 31 6 0 0.208526 8.751653 14.903255 32 1 0 5.386015 7.880525 0.499292 33 1 0 4.813245 5.058825 3.509885 34 1 0 1.163160 6.319356 3.177399 35 1 0 -0.289631 10.011583 1.616968 36 1 0 2.550901 8.921256 6.593030 37 1 0 1.619777 4.619165 9.951737 38 1 0 1.218767 5.359178 11.999967 39 1 0 0.598336 6.196750 14.217743 40 1 0 0.621598 10.233099 12.713812 41 1 0 1.244449 9.382839 10.471246 42 1 0 4.654198 8.595594 4.973480 43 1 0 4.976289 6.932585 5.527158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668584 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455855 4.580447 0.967070 0.000000 6 N 6.811235 5.704968 5.639862 4.204129 4.794846 7 N 6.493000 5.423021 3.637246 4.008998 4.664697 8 N 5.283061 5.490801 3.725157 2.861197 3.645711 9 N 2.604140 7.645261 4.748279 4.206353 4.260710 10 N 9.347100 14.624470 11.591798 11.721013 11.640184 11 C 7.244651 5.529143 4.883248 4.602815 5.194110 12 C 5.538002 5.655171 4.998427 3.044341 3.761935 13 C 4.247179 5.835440 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858271 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635347 2.791882 2.493198 17 C 6.337699 1.348677 4.094290 4.179107 3.824843 18 C 7.075731 2.374163 3.628623 5.068306 4.832616 19 C 6.737841 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890494 21 C 2.809621 5.814844 2.875464 2.395538 2.693528 22 C 1.772495 6.664867 4.185681 2.866151 2.986674 23 C 1.683287 8.408781 6.604292 4.428970 4.369685 24 C 2.562544 8.546460 6.068890 4.898882 4.877909 25 C 3.992484 9.773097 7.075418 6.358699 6.313818 26 C 4.677352 10.845016 8.429295 7.301086 7.222727 27 C 6.056625 12.022394 9.445990 8.642474 8.556486 28 C 6.763738 12.233961 9.302676 9.136587 9.067898 29 C 6.318065 11.301491 8.099747 8.410630 8.370279 30 C 5.010552 10.044689 6.896053 7.027397 7.003101 31 C 8.187748 13.543245 10.547873 10.561442 10.485326 32 H 8.292376 5.824129 5.459585 5.620196 6.150597 33 H 4.970822 6.043347 5.590860 2.744227 3.456942 34 H 4.758393 2.556772 4.535619 2.447722 1.986686 35 H 8.069493 2.589291 4.541895 6.110755 5.812285 36 H 3.758851 6.099498 2.204060 3.376443 3.655303 37 H 2.415975 9.179934 7.672265 5.200610 5.096942 38 H 4.386781 10.877709 8.813345 7.142480 7.049954 39 H 6.740730 12.875511 10.471331 9.423102 9.320788 40 H 7.154162 11.661150 8.233975 9.044453 9.016745 41 H 4.968170 9.379538 5.957599 6.602693 6.610343 42 H 4.912398 6.233857 2.330828 3.303512 4.067945 43 H 3.881973 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025385 0.000000 10 N 15.555560 14.364311 13.522576 7.604170 0.000000 11 C 1.359377 1.320894 2.082223 8.014475 15.525106 12 C 1.321002 2.207850 1.346924 6.788136 14.302508 13 C 3.595904 2.433352 1.441876 4.663365 12.100295 14 C 4.352405 3.394921 2.484004 3.781475 11.377378 15 C 4.510342 3.316484 2.958758 4.654672 12.075201 16 C 4.499657 3.864038 3.573974 5.583919 12.924119 17 C 5.218707 4.490807 4.566162 6.621210 13.710169 18 C 5.917918 4.712020 5.055584 6.865793 13.692426 19 C 5.901284 4.252358 4.626294 6.160425 12.928827 20 C 5.221915 3.514926 3.597809 5.056225 12.135598 21 C 5.776415 4.608944 3.770505 2.379173 9.932258 22 C 6.738531 5.839174 4.842210 1.342773 8.902517 23 C 8.441598 7.957902 6.792315 2.305598 7.773703 24 C 8.859819 8.015613 6.988333 1.337372 6.858182 25 C 10.282546 9.326000 8.353014 2.437226 5.387185 26 C 11.269018 10.485624 9.432372 3.716278 4.831590 27 C 12.589722 11.710246 10.701649 4.858502 3.508416 28 C 13.005849 11.900980 11.008211 5.060233 2.592687 29 C 12.168481 10.898978 10.105294 4.217055 3.509934 30 C 10.799695 9.576649 8.754305 2.832166 4.831417 31 C 14.410160 13.253469 12.390941 6.458482 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446201 33 H 2.151424 3.234423 2.133888 6.572885 13.986750 34 H 4.316100 4.223714 3.700200 5.788299 13.147927 35 H 6.750725 5.609904 6.064907 7.792929 14.367761 36 H 6.286641 4.767129 4.184306 2.555281 9.730614 37 H 9.153525 8.851920 7.634531 3.342279 7.711060 38 H 11.109031 10.540285 9.402380 4.075692 5.629972 39 H 13.381215 12.611103 11.554739 5.821315 3.491219 40 H 12.672805 11.249700 10.561420 4.855672 3.492986 41 H 10.215214 8.837862 8.121238 2.471427 5.649665 42 H 4.206836 2.499434 2.052547 4.768780 11.975107 43 H 3.976740 3.231238 2.076991 4.543250 11.802487 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270136 1.550420 0.000000 15 C 4.198975 3.791063 2.563584 1.563955 0.000000 16 C 4.365883 3.996357 3.598185 2.565708 1.398679 17 C 4.873923 5.004278 4.741138 3.836059 2.398249 18 C 5.270539 5.757717 5.121230 4.365677 2.801738 19 C 5.105638 5.599314 4.452217 3.868673 2.433192 20 C 4.557711 4.674461 3.170674 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432198 22 C 6.833208 5.512214 3.559345 2.568562 3.622809 23 C 8.807822 7.152238 5.610024 4.727166 5.850009 24 C 9.018718 7.589875 5.664319 4.791261 5.769182 25 C 10.383824 9.014975 6.985011 6.162124 7.046486 26 C 11.484598 9.975039 8.100100 7.294007 8.253751 27 C 12.752933 11.299267 9.337437 8.555259 9.451496 28 C 13.025585 11.746195 9.600971 8.841501 9.606462 29 C 12.072731 10.950124 8.687042 7.940288 8.597588 30 C 10.729000 9.580694 7.345660 6.566496 7.266237 31 C 14.400055 13.154276 10.974041 10.236582 10.960989 32 H 1.081826 3.133772 4.456695 5.287706 4.952576 33 H 3.149712 1.080257 2.848657 3.379747 4.186195 34 H 4.510086 3.769732 3.836602 2.794786 2.180949 35 H 6.059669 6.716038 6.196435 5.451088 3.887468 36 H 5.965116 5.257656 2.898644 2.195629 2.671434 37 H 9.628813 7.864696 6.519674 5.672652 6.812863 38 H 11.451458 9.804788 8.140962 7.338963 8.390576 39 H 13.615446 12.078766 10.215289 9.441012 10.381786 40 H 12.469098 11.495811 9.143068 8.436121 8.970903 41 H 10.032717 9.047122 6.716756 5.958863 6.533240 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550268 4.681533 4.983483 4.277890 3.001277 22 C 4.499430 5.668287 6.090059 5.495143 4.297149 23 C 6.443196 7.635185 8.235442 7.801279 6.666259 24 C 6.553248 7.636426 8.005610 7.403470 6.311223 25 C 7.860221 8.854376 9.104695 8.441463 7.427977 26 C 8.978312 10.009214 10.353795 9.760575 8.737766 27 C 10.205533 11.173565 11.427877 10.790321 9.824640 28 C 10.446725 11.313350 11.397394 10.665448 9.782504 29 C 9.509904 10.312017 10.281004 9.477371 8.637394 30 C 8.183809 9.043008 9.079407 8.294408 7.385516 31 C 11.806982 12.625742 12.649020 11.897221 11.067114 32 H 5.022114 5.272441 5.523137 5.428461 5.117004 33 H 4.326231 5.477261 6.377105 6.268973 5.258825 34 H 1.083531 2.130857 3.400333 3.887535 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946863 4.857371 4.848423 3.904714 2.692649 37 H 7.301907 8.500498 9.179664 8.816045 7.695279 38 H 9.019707 10.119190 10.601636 10.097617 9.031243 39 H 11.084593 12.077032 12.392199 11.797587 10.820238 40 H 9.928257 10.632666 10.461634 9.593143 8.845374 41 H 7.522288 8.312685 8.234829 7.375773 6.507127 42 H 4.065629 5.020493 5.102966 4.185151 2.930851 43 H 4.462659 5.698558 6.162832 5.501463 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789340 2.423845 0.000000 24 C 3.527418 2.224291 1.406385 0.000000 25 C 4.807203 3.606972 2.556734 1.471258 0.000000 26 C 6.024285 4.730816 3.021042 2.508251 1.401755 27 C 7.223749 5.989044 4.406318 3.777504 2.421751 28 C 7.419222 6.334515 5.220162 4.265534 2.794499 29 C 6.476122 5.552624 4.974152 3.757540 2.422307 30 C 5.109547 4.168299 3.799011 2.478787 1.402551 31 C 8.799518 7.748788 6.624679 5.695405 4.224394 32 H 6.611468 7.815764 9.848601 10.014801 11.360900 33 H 4.654284 5.271896 6.597174 7.208431 8.652667 34 H 3.878828 4.603222 6.249949 6.590164 7.960374 35 H 6.020013 7.085669 9.179957 8.917699 9.956065 36 H 1.085202 2.089208 4.458166 3.868003 4.927856 37 H 4.835907 3.486980 1.081747 2.240961 2.944417 38 H 6.207296 4.846028 2.715231 2.748226 2.168126 39 H 8.158152 6.877157 5.059269 4.653581 3.405192 40 H 6.958042 6.194992 5.919822 4.625517 3.406404 41 H 4.481401 3.781441 4.074442 2.669591 2.150301 42 H 2.694810 3.884985 6.083961 5.895810 7.091513 43 H 2.764605 3.471920 5.188677 5.366908 6.681532 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452421 3.717016 32 H 12.493229 13.745554 13.970165 12.973691 11.643820 33 H 9.498346 10.850291 11.413186 10.727712 9.359763 34 H 8.962843 10.244962 10.626648 9.803713 8.458311 35 H 11.201241 12.229910 12.146658 11.013641 9.866380 36 H 6.255075 7.328271 7.317877 6.226167 4.926130 37 H 2.887113 4.220869 5.270237 5.310332 4.321322 38 H 1.084425 2.129150 3.385703 3.877516 3.409841 39 H 2.147575 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145535 1.084092 42 H 8.293062 9.444512 9.556885 8.540163 7.252686 43 H 7.687593 8.938817 9.299987 8.493705 7.168730 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831575 4.165781 0.000000 34 H 12.013455 5.238512 3.875901 0.000000 35 H 13.355187 6.164703 7.358824 4.263576 0.000000 36 H 8.635701 6.801077 5.435289 4.512455 5.832549 37 H 6.602017 10.685024 7.203402 6.999343 10.109024 38 H 4.578052 12.489543 9.224531 8.874837 11.477229 39 H 2.673838 14.627128 11.563674 11.055463 13.195490 40 H 2.675626 13.320239 11.360251 10.322492 11.136398 41 H 4.595023 10.901807 8.938342 7.911494 9.008161 42 H 10.880662 4.589688 3.830946 4.538118 6.141062 43 H 10.674820 5.132826 2.758070 4.520770 7.245669 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610442 2.214424 0.000000 39 H 8.328967 4.661644 2.450509 0.000000 40 H 6.550352 6.335746 4.961985 4.307489 0.000000 41 H 4.118305 4.806595 4.304358 4.960329 2.477900 42 H 2.674483 7.057106 8.464520 10.375976 8.880092 43 H 3.312613 6.016226 7.647995 9.758801 9.027996 41 42 43 41 H 0.000000 42 H 6.517022 0.000000 43 H 6.661410 1.782106 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): 0.3149041 0.0583592 0.0551952 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 2801.6002059360 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000090 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3065 2933. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000392 -0.000000052 -0.000000071 2 9 -0.000001337 0.000000889 0.000000598 3 9 0.000000199 -0.000000113 -0.000000056 4 8 -0.000000786 -0.000000100 -0.000000242 5 1 -0.000001007 0.000000203 0.000000043 6 7 -0.000001587 -0.000000573 -0.000000846 7 7 -0.000000965 -0.000000594 -0.000000712 8 7 -0.000000858 -0.000000582 -0.000000651 9 7 0.000000554 -0.000000024 -0.000000071 10 7 0.000002622 0.000000193 0.000000556 11 6 -0.000001399 -0.000000456 -0.000000733 12 6 -0.000001469 -0.000000488 -0.000000694 13 6 -0.000000649 -0.000000543 -0.000000475 14 6 -0.000000444 0.000000063 -0.000000215 15 6 -0.000000453 -0.000000063 0.000000282 16 6 -0.000000962 0.000000485 0.000000181 17 6 -0.000001026 0.000000675 0.000000414 18 6 -0.000000578 0.000000536 0.000000526 19 6 -0.000000289 0.000000422 0.000000311 20 6 -0.000000296 0.000000197 0.000000024 21 6 -0.000000080 -0.000000170 -0.000000231 22 6 0.000000002 0.000000103 0.000000153 23 6 0.000000085 0.000000005 -0.000000060 24 6 0.000000393 -0.000000009 0.000000259 25 6 0.000000972 0.000000119 0.000000177 26 6 0.000000997 0.000000071 0.000000143 27 6 0.000001402 0.000000181 0.000000340 28 6 0.000001834 0.000000070 0.000000331 29 6 0.000001760 0.000000139 0.000000435 30 6 0.000001372 0.000000002 0.000000234 31 6 0.000002201 0.000000247 0.000000696 32 1 -0.000001475 -0.000000584 -0.000000803 33 1 -0.000001497 -0.000000557 -0.000000718 34 1 -0.000001268 0.000000392 0.000000202 35 1 -0.000000713 0.000000831 0.000000703 36 1 0.000000274 -0.000000067 -0.000000033 37 1 -0.000000010 -0.000000010 0.000000039 38 1 0.000000685 0.000000013 0.000000118 39 1 0.000001427 0.000000104 0.000000344 40 1 0.000002083 0.000000171 0.000000495 41 1 0.000001325 0.000000100 0.000000279 42 1 -0.000000172 -0.000000544 -0.000000574 43 1 -0.000000475 -0.000000681 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000034 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= -7.73D-12 DEPred=-6.35D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00325 0.00517 0.00591 0.00849 Eigenvalues --- 0.01146 0.01488 0.01538 0.01691 0.01792 Eigenvalues --- 0.01814 0.01867 0.01961 0.02021 0.02064 Eigenvalues --- 0.02077 0.02126 0.02132 0.02144 0.02171 Eigenvalues --- 0.02178 0.02182 0.02200 0.02208 0.02250 Eigenvalues --- 0.02361 0.02405 0.02415 0.02483 0.02510 Eigenvalues --- 0.02541 0.04048 0.04719 0.04950 0.05464 Eigenvalues --- 0.05653 0.06255 0.06652 0.07186 0.07339 Eigenvalues --- 0.07553 0.08459 0.09375 0.11399 0.12742 Eigenvalues --- 0.14803 0.15692 0.15807 0.15908 0.15960 Eigenvalues --- 0.16000 0.16006 0.16011 0.16041 0.16093 Eigenvalues --- 0.16212 0.16384 0.18706 0.21066 0.22025 Eigenvalues --- 0.22640 0.22900 0.23067 0.23647 0.23789 Eigenvalues --- 0.23933 0.24189 0.24240 0.24754 0.25047 Eigenvalues --- 0.25123 0.25344 0.25473 0.25820 0.26251 Eigenvalues --- 0.27471 0.28380 0.31743 0.33247 0.34347 Eigenvalues --- 0.34379 0.34742 0.34992 0.35242 0.35325 Eigenvalues --- 0.35357 0.35397 0.35449 0.35577 0.35825 Eigenvalues --- 0.35865 0.36019 0.36438 0.36741 0.39815 Eigenvalues --- 0.40493 0.40892 0.41338 0.41771 0.42387 Eigenvalues --- 0.42982 0.43638 0.44801 0.45567 0.45807 Eigenvalues --- 0.46527 0.46587 0.46796 0.47206 0.48710 Eigenvalues --- 0.49314 0.50481 0.51488 0.51830 0.52183 Eigenvalues --- 0.53568 0.54143 0.54276 0.56144 0.57477 Eigenvalues --- 0.59779 0.65894 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.19022566D-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: 0.46272 0.53728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 -0.00000 0.00000 0.00000 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0.06818 D59 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07762 0.00000 -0.00000 0.00000 -0.00000 0.07761 D72 -3.12271 0.00000 -0.00001 0.00000 -0.00000 -3.12271 D73 -3.06791 0.00000 -0.00000 0.00000 0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 -0.00000 0.00000 0.00359 D76 3.13523 -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 0.000196 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.871706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190566 5.354166 7.722183 2 9 0 -0.344530 7.429227 1.436075 3 9 0 2.935138 10.161296 4.811866 4 8 0 2.705761 5.928617 5.037236 5 1 0 1.759427 5.737542 4.980962 6 7 0 5.192623 6.072526 1.650569 7 7 0 4.919234 8.139517 2.530343 8 7 0 4.746432 7.191433 3.479225 9 7 0 1.871140 7.726692 8.747188 10 7 0 -0.084941 9.145674 15.957157 11 6 0 5.184566 7.417920 1.456258 12 6 0 4.908877 5.969392 2.936609 13 6 0 4.399115 7.547559 4.832573 14 6 0 2.894340 7.321017 5.129448 15 6 0 2.003148 8.103146 4.109642 16 6 0 1.188485 7.401963 3.214674 17 6 0 0.434628 8.117159 2.295490 18 6 0 0.418936 9.513298 2.278938 19 6 0 1.253181 10.205697 3.141522 20 6 0 2.035443 9.495667 4.013358 21 6 0 2.541216 7.843405 6.467311 22 6 0 2.191485 7.121870 7.591936 23 6 0 1.765998 5.502241 9.344302 24 6 0 1.638470 6.848956 9.729028 25 6 0 1.271439 7.318930 11.074023 26 6 0 1.087531 6.426577 12.139293 27 6 0 0.738654 6.891999 13.397543 28 6 0 0.569116 8.267479 13.607048 29 6 0 0.752808 9.169276 12.548748 30 6 0 1.101082 8.693372 11.295466 31 6 0 0.208532 8.751649 14.903259 32 1 0 5.386027 7.880508 0.499297 33 1 0 4.813234 5.058812 3.509890 34 1 0 1.163154 6.319369 3.177392 35 1 0 -0.289614 10.011607 1.616967 36 1 0 2.550903 8.921257 6.593030 37 1 0 1.619753 4.619168 9.951732 38 1 0 1.218869 5.359187 11.999987 39 1 0 0.598440 6.196755 14.217767 40 1 0 0.621502 10.233090 12.713793 41 1 0 1.244349 9.382833 10.471224 42 1 0 4.654203 8.595582 4.973484 43 1 0 4.976281 6.932571 5.527162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088564 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811232 5.704973 5.639865 4.204129 4.794848 7 N 6.492997 5.423020 3.637248 4.008996 4.664696 8 N 5.283058 5.490802 3.725159 2.861196 3.645712 9 N 2.604140 7.645264 4.748279 4.206354 4.260711 10 N 9.347099 14.624480 11.591802 11.721013 11.640185 11 C 7.244649 5.529144 4.883251 4.602814 5.194111 12 C 5.538000 5.655176 4.998429 3.044341 3.761937 13 C 4.247176 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051265 2.348253 3.635346 2.791882 2.493199 17 C 6.337701 1.348677 4.094289 4.179107 3.824843 18 C 7.075731 2.374163 3.628623 5.068305 4.832616 19 C 6.737841 3.629051 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814844 2.875464 2.395538 2.693527 22 C 1.772495 6.664868 4.185681 2.866152 2.986674 23 C 1.683287 8.408785 6.604291 4.428970 4.369685 24 C 2.562544 8.546465 6.068890 4.898882 4.877909 25 C 3.992483 9.773104 7.075418 6.358699 6.313819 26 C 4.677351 10.845044 8.429292 7.301086 7.222736 27 C 6.056624 12.022422 9.445989 8.642474 8.556494 28 C 6.763736 12.233970 9.302679 9.136587 9.067899 29 C 6.318064 11.301479 8.099753 8.410631 8.370272 30 C 5.010551 10.044673 6.896059 7.027397 7.003093 31 C 8.187746 13.543254 10.547876 10.561443 10.485327 32 H 8.292373 5.824130 5.459588 5.620195 6.150597 33 H 4.970818 6.043352 5.590861 2.744228 3.456944 34 H 4.758394 2.556772 4.535619 2.447722 1.986688 35 H 8.069492 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179938 7.672265 5.200610 5.096943 38 H 4.386779 10.877754 8.813338 7.142479 7.049970 39 H 6.740729 12.875552 10.471328 9.423102 9.320801 40 H 7.154161 11.661123 8.233985 9.044454 9.016734 41 H 4.968169 9.379501 5.957609 6.602693 6.610327 42 H 4.912396 6.233857 2.330829 3.303512 4.067945 43 H 3.881969 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936171 6.025384 0.000000 10 N 15.555558 14.364312 13.522575 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525106 12 C 1.321002 2.207850 1.346924 6.788135 14.302505 13 C 3.595904 2.433352 1.441876 4.663363 12.100293 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654673 12.075205 16 C 4.499661 3.864037 3.573975 5.583922 12.924125 17 C 5.218713 4.490807 4.566164 6.621212 13.710177 18 C 5.917926 4.712023 5.055588 6.865794 13.692433 19 C 5.901292 4.252362 4.626298 6.160425 12.928833 20 C 5.221920 3.514928 3.597812 5.056226 12.135603 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738530 5.839173 4.842209 1.342773 8.902518 23 C 8.441594 7.957899 6.792311 2.305598 7.773701 24 C 8.859816 8.015611 6.988330 1.337372 6.858182 25 C 10.282543 9.325998 8.353011 2.437226 5.387185 26 C 11.269004 10.485610 9.432356 3.716277 4.831590 27 C 12.589709 11.710234 10.701635 4.858502 3.508416 28 C 13.005846 11.900979 11.008209 5.060233 2.592687 29 C 12.168488 10.898988 10.105303 4.217057 3.509934 30 C 10.799703 9.576660 8.754315 2.832169 4.831417 31 C 14.410157 13.253470 12.390939 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446202 33 H 2.151424 3.234423 2.133887 6.572883 13.986744 34 H 4.316102 4.223712 3.700200 5.788301 13.147933 35 H 6.750734 5.609908 6.064911 7.792930 14.367769 36 H 6.286642 4.767130 4.184307 2.555281 9.730617 37 H 9.153522 8.851918 7.634529 3.342279 7.711055 38 H 11.109007 10.540261 9.402352 4.075689 5.629973 39 H 13.381196 12.611085 11.554718 5.821314 3.491219 40 H 12.672819 11.249720 10.561438 4.855675 3.492985 41 H 10.215231 8.837885 8.121261 2.471431 5.649665 42 H 4.206836 2.499435 2.052548 4.768779 11.975106 43 H 3.976739 3.231238 2.076990 4.543247 11.802482 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791066 2.563584 1.563955 0.000000 16 C 4.365884 3.996361 3.598185 2.565708 1.398679 17 C 4.873926 5.004283 4.741138 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105644 5.599320 4.452219 3.868673 2.433193 20 C 4.557715 4.674465 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432197 22 C 6.833208 5.512213 3.559343 2.568562 3.622809 23 C 8.807819 7.152234 5.610020 4.727166 5.850010 24 C 9.018716 7.589871 5.664316 4.791261 5.769183 25 C 10.383822 9.014971 6.985007 6.162124 7.046488 26 C 11.484585 9.975023 8.100083 7.294005 8.253758 27 C 12.752922 11.299253 9.337422 8.555258 9.451504 28 C 13.025584 11.746191 9.600968 8.841502 9.606465 29 C 12.072740 10.950131 8.687052 7.940291 8.597586 30 C 10.729009 9.580702 7.345672 6.566499 7.266234 31 C 14.400055 13.154273 10.974039 10.236583 10.960993 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510085 3.769735 3.836602 2.794786 2.180949 35 H 6.059677 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671433 37 H 9.628810 7.864693 6.519671 5.672652 6.812864 38 H 11.451435 9.804761 8.140931 7.338957 8.390587 39 H 13.615429 12.078745 10.215266 9.441009 10.381797 40 H 12.469115 11.495826 9.143088 8.436127 8.970898 41 H 10.032737 9.047141 6.716782 5.958869 6.533230 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681533 4.983481 4.277888 3.001276 22 C 4.499431 5.668288 6.090058 5.495143 4.297148 23 C 6.443199 7.635189 8.235444 7.801280 6.666260 24 C 6.553251 7.636430 8.005612 7.403471 6.311224 25 C 7.860225 8.854381 9.104699 8.441465 7.427979 26 C 8.978329 10.009237 10.353815 9.760588 8.737773 27 C 10.205549 11.173587 11.427897 10.790334 9.824647 28 C 10.446731 11.313357 11.397400 10.665453 9.782508 29 C 9.509897 10.312007 10.280993 9.477365 8.637393 30 C 8.183800 9.042995 9.079394 8.294400 7.385513 31 C 11.806988 12.625749 12.649026 11.897227 11.067118 32 H 5.022115 5.272444 5.523143 5.428468 5.117008 33 H 4.326235 5.477266 6.377111 6.268979 5.258829 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301910 8.500501 9.179665 8.816045 7.695280 38 H 9.019733 10.119225 10.601667 10.097636 9.031252 39 H 11.084617 12.077064 12.392228 11.797606 10.820247 40 H 9.928243 10.632644 10.461612 9.593130 8.845371 41 H 7.522266 8.312654 8.234797 7.375752 6.507119 42 H 4.065629 5.020494 5.102967 4.185153 2.930853 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220160 4.265533 2.794498 29 C 6.476126 5.552625 4.974150 3.757539 2.422307 30 C 5.109551 4.168301 3.799009 2.478787 1.402550 31 C 8.799519 7.748788 6.624677 5.695404 4.224394 32 H 6.611468 7.815763 9.848598 10.014799 11.360899 33 H 4.654284 5.271895 6.597169 7.208426 8.652661 34 H 3.878828 4.603224 6.249952 6.590168 7.960379 35 H 6.020011 7.085668 9.179958 8.917701 9.956068 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207290 4.846024 2.715231 2.748224 2.168126 39 H 8.158149 6.877155 5.059268 4.653580 3.405192 40 H 6.958048 6.194994 5.919820 4.625517 3.406404 41 H 4.481408 3.781444 4.074440 2.669591 2.150301 42 H 2.694811 3.884984 6.083958 5.895807 7.091510 43 H 2.764605 3.471918 5.188672 5.366903 6.681526 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791958 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493218 13.745544 13.970165 12.973700 11.643830 33 H 9.498328 10.850275 11.413180 10.727717 9.359770 34 H 8.962861 10.244979 10.626653 9.803706 8.458302 35 H 11.201264 12.229933 12.146664 11.013627 9.866363 36 H 6.255071 7.328270 7.317880 6.226173 4.926136 37 H 2.887111 4.220866 5.270233 5.310327 4.321317 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293042 9.444496 9.556884 8.540178 7.252703 43 H 7.687566 8.938793 9.299981 8.493717 7.168746 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831569 4.165781 0.000000 34 H 12.013461 5.238511 3.875905 0.000000 35 H 13.355194 6.164711 7.358831 4.263576 0.000000 36 H 8.635704 6.801078 5.435289 4.512454 5.832546 37 H 6.602012 10.685022 7.203397 6.999347 10.109025 38 H 4.578052 12.489521 9.224502 8.874866 11.477266 39 H 2.673838 14.627112 11.563651 11.055488 13.195525 40 H 2.675626 13.320257 11.360264 10.322477 11.136369 41 H 4.595024 10.901826 8.938359 7.911472 9.008122 42 H 10.880661 4.589689 3.830945 4.538118 6.141063 43 H 10.674814 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610435 2.214427 0.000000 39 H 8.328963 4.661643 2.450510 0.000000 40 H 6.550361 6.335740 4.961985 4.307489 0.000000 41 H 4.118316 4.806590 4.304358 4.960330 2.477900 42 H 2.674484 7.057104 8.464486 10.375951 8.880118 43 H 3.312613 6.016222 7.647950 9.758766 9.028022 41 42 43 41 H 0.000000 42 H 6.517056 0.000000 43 H 6.661445 1.782106 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): 0.3149041 0.0583592 0.0551951 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 2801.6000983205 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 2486 2452. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2485 1738. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 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 -0.000000374 -0.000000041 -0.000000097 2 9 -0.000001379 0.000000859 0.000000600 3 9 0.000000144 -0.000000116 -0.000000085 4 8 -0.000000882 -0.000000072 -0.000000201 5 1 -0.000000939 0.000000185 0.000000024 6 7 -0.000001669 -0.000000576 -0.000000791 7 7 -0.000000934 -0.000000519 -0.000000652 8 7 -0.000000929 -0.000000527 -0.000000657 9 7 0.000000485 -0.000000017 0.000000089 10 7 0.000002610 0.000000212 0.000000606 11 6 -0.000001377 -0.000000548 -0.000000737 12 6 -0.000001392 -0.000000555 -0.000000737 13 6 -0.000000517 -0.000000484 -0.000000543 14 6 -0.000000524 -0.000000107 -0.000000183 15 6 -0.000000547 0.000000157 0.000000058 16 6 -0.000000939 0.000000406 0.000000238 17 6 -0.000000997 0.000000627 0.000000444 18 6 -0.000000649 0.000000618 0.000000494 19 6 -0.000000239 0.000000419 0.000000336 20 6 -0.000000210 0.000000125 0.000000113 21 6 -0.000000045 -0.000000083 -0.000000070 22 6 0.000000049 -0.000000019 -0.000000042 23 6 0.000000058 0.000000009 0.000000018 24 6 0.000000496 0.000000035 0.000000097 25 6 0.000000945 0.000000056 0.000000207 26 6 0.000000979 0.000000069 0.000000197 27 6 0.000001403 0.000000076 0.000000311 28 6 0.000001815 0.000000137 0.000000392 29 6 0.000001791 0.000000154 0.000000389 30 6 0.000001360 0.000000083 0.000000301 31 6 0.000002235 0.000000198 0.000000575 32 1 -0.000001489 -0.000000568 -0.000000776 33 1 -0.000001478 -0.000000539 -0.000000751 34 1 -0.000001237 0.000000404 0.000000192 35 1 -0.000000671 0.000000844 0.000000692 36 1 0.000000265 -0.000000095 -0.000000041 37 1 -0.000000015 0.000000020 0.000000011 38 1 0.000000667 0.000000042 0.000000142 39 1 0.000001422 0.000000107 0.000000333 40 1 0.000002097 0.000000164 0.000000489 41 1 0.000001333 0.000000093 0.000000299 42 1 -0.000000215 -0.000000565 -0.000000569 43 1 -0.000000505 -0.000000666 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000008 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= -1.73D-11 DEPred=-6.87D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00333 0.00518 0.00598 0.00849 Eigenvalues --- 0.01144 0.01493 0.01534 0.01693 0.01791 Eigenvalues --- 0.01811 0.01865 0.01959 0.02031 0.02064 Eigenvalues --- 0.02080 0.02125 0.02132 0.02141 0.02172 Eigenvalues --- 0.02181 0.02181 0.02200 0.02208 0.02252 Eigenvalues --- 0.02360 0.02409 0.02416 0.02483 0.02509 Eigenvalues --- 0.02542 0.04053 0.04714 0.04959 0.05462 Eigenvalues --- 0.05676 0.06242 0.06656 0.07210 0.07349 Eigenvalues --- 0.07556 0.08459 0.09384 0.11477 0.12757 Eigenvalues --- 0.14886 0.15704 0.15828 0.15905 0.15960 Eigenvalues --- 0.16000 0.16006 0.16013 0.16040 0.16097 Eigenvalues --- 0.16217 0.16366 0.18729 0.21034 0.22027 Eigenvalues --- 0.22646 0.22929 0.23067 0.23634 0.23782 Eigenvalues --- 0.23934 0.24191 0.24257 0.24766 0.25038 Eigenvalues --- 0.25121 0.25343 0.25484 0.25821 0.26259 Eigenvalues --- 0.27488 0.28384 0.31773 0.33324 0.34368 Eigenvalues --- 0.34375 0.34736 0.34992 0.35243 0.35324 Eigenvalues --- 0.35358 0.35396 0.35449 0.35578 0.35826 Eigenvalues --- 0.35868 0.36029 0.36432 0.36691 0.39837 Eigenvalues --- 0.40500 0.40725 0.41292 0.41775 0.42389 Eigenvalues --- 0.43009 0.43766 0.44813 0.45573 0.45807 Eigenvalues --- 0.46508 0.46575 0.46793 0.47185 0.48736 Eigenvalues --- 0.49342 0.50522 0.51465 0.51753 0.52178 Eigenvalues --- 0.53606 0.54117 0.54275 0.56149 0.57498 Eigenvalues --- 0.59810 0.65980 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.77430893D-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: 0.63989 0.36011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 -0.00000 0.00000 -0.00000 3.34953 R2 3.18095 -0.00000 0.00000 -0.00000 0.00000 3.18095 R3 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 0.00000 -0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 0.00000 2.49613 R11 2.54532 0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 0.00000 -0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 -0.00000 0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 -0.00000 0.00000 2.63867 R28 2.61809 0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 0.00000 0.00000 2.61009 R32 2.05073 -0.00000 -0.00000 0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 0.00000 0.00000 2.65768 R34 2.04421 -0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 -0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 -0.00000 0.00000 -0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 -0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 -0.00000 -0.00000 0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 0.00000 -0.00000 2.11316 A7 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 0.00000 0.00000 1.95791 A9 2.01046 0.00000 0.00000 -0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A13 2.21614 0.00000 -0.00000 0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 -0.00000 0.00000 2.14160 A15 1.95781 0.00000 -0.00000 0.00000 -0.00000 1.95781 A16 1.87870 -0.00000 0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 0.00000 1.90755 A18 1.92151 -0.00000 -0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 -0.00000 0.00000 -0.00000 1.88465 A20 1.91353 0.00000 0.00000 -0.00000 0.00000 1.91353 A21 1.83581 0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.06818 D59 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 0.00000 0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 0.00000 -0.00000 0.00000 0.00000 -3.10965 D64 0.08322 -0.00000 -0.00000 0.00000 0.00000 0.08322 D65 0.08243 -0.00000 -0.00000 0.00000 0.00000 0.08243 D66 -3.00788 -0.00000 -0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 0.00000 0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 0.00000 -0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 -0.00000 0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07762 D72 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D73 -3.06791 -0.00000 -0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 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-0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.482228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190573 5.354166 7.722185 2 9 0 -0.344533 7.429218 1.436080 3 9 0 2.935134 10.161296 4.811865 4 8 0 2.705767 5.928616 5.037237 5 1 0 1.759433 5.737540 4.980964 6 7 0 5.192624 6.072532 1.650567 7 7 0 4.919231 8.139522 2.530341 8 7 0 4.746433 7.191437 3.479223 9 7 0 1.871142 7.726691 8.747189 10 7 0 -0.084945 9.145676 15.957155 11 6 0 5.184564 7.417926 1.456256 12 6 0 4.908880 5.969397 2.936607 13 6 0 4.399116 7.547562 4.832571 14 6 0 2.894343 7.321017 5.129449 15 6 0 2.003147 8.103144 4.109644 16 6 0 1.188484 7.401958 3.214677 17 6 0 0.434624 8.117152 2.295493 18 6 0 0.418929 9.513291 2.278941 19 6 0 1.253174 10.205692 3.141523 20 6 0 2.035439 9.495664 4.013359 21 6 0 2.541218 7.843405 6.467311 22 6 0 2.191488 7.121869 7.591937 23 6 0 1.766004 5.502240 9.344304 24 6 0 1.638472 6.848955 9.729028 25 6 0 1.271440 7.318930 11.074023 26 6 0 1.087511 6.426576 12.139288 27 6 0 0.738632 6.891998 13.397538 28 6 0 0.569114 8.267480 13.607047 29 6 0 0.752827 9.169278 12.548751 30 6 0 1.101102 8.693373 11.295470 31 6 0 0.208529 8.751651 14.903257 32 1 0 5.386022 7.880514 0.499294 33 1 0 4.813239 5.058816 3.509888 34 1 0 1.163156 6.319365 3.177395 35 1 0 -0.289622 10.011599 1.616971 36 1 0 2.550903 8.921256 6.593030 37 1 0 1.619762 4.619167 9.951734 38 1 0 1.218832 5.359184 11.999979 39 1 0 0.598402 6.196754 14.217758 40 1 0 0.621536 10.233093 12.713799 41 1 0 1.244385 9.382835 10.471231 42 1 0 4.654202 8.595586 4.973482 43 1 0 4.976285 6.932575 5.527160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088563 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811234 5.704973 5.639864 4.204129 4.794848 7 N 6.492998 5.423021 3.637247 4.008996 4.664697 8 N 5.283059 5.490802 3.725158 2.861196 3.645711 9 N 2.604140 7.645261 4.748279 4.206354 4.260710 10 N 9.347099 14.624474 11.591801 11.721013 11.640185 11 C 7.244650 5.529145 4.883250 4.602814 5.194111 12 C 5.538001 5.655176 4.998428 3.044341 3.761937 13 C 4.247177 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866152 2.986674 23 C 1.683287 8.408782 6.604291 4.428970 4.369685 24 C 2.562544 8.546462 6.068890 4.898882 4.877909 25 C 3.992483 9.773100 7.075418 6.358699 6.313818 26 C 4.677351 10.845032 8.429293 7.301086 7.222732 27 C 6.056624 12.022410 9.445989 8.642474 8.556491 28 C 6.763737 12.233964 9.302678 9.136587 9.067898 29 C 6.318064 11.301481 8.099751 8.410631 8.370274 30 C 5.010551 10.044676 6.896057 7.027397 7.003095 31 C 8.187747 13.543248 10.547875 10.561443 10.485327 32 H 8.292375 5.824131 5.459587 5.620195 6.150597 33 H 4.970820 6.043352 5.590861 2.744228 3.456944 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069491 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415975 9.179935 7.672265 5.200610 5.096942 38 H 4.386779 10.877736 8.813340 7.142480 7.049964 39 H 6.740729 12.875534 10.471329 9.423102 9.320796 40 H 7.154161 11.661130 8.233981 9.044454 9.016737 41 H 4.968169 9.379512 5.957605 6.602694 6.610332 42 H 4.912397 6.233858 2.330829 3.303512 4.067945 43 H 3.881971 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025384 0.000000 10 N 15.555559 14.364312 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525106 12 C 1.321002 2.207850 1.346924 6.788136 14.302507 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654671 12.075203 16 C 4.499661 3.864038 3.573975 5.583920 12.924122 17 C 5.218713 4.490808 4.566164 6.621210 13.710172 18 C 5.917926 4.712023 5.055588 6.865792 13.692427 19 C 5.901291 4.252362 4.626298 6.160423 12.928828 20 C 5.221919 3.514928 3.597812 5.056224 12.135600 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441596 7.957901 6.792313 2.305598 7.773702 24 C 8.859817 8.015612 6.988332 1.337372 6.858182 25 C 10.282544 9.325999 8.353013 2.437226 5.387185 26 C 11.269010 10.485616 9.432362 3.716278 4.831590 27 C 12.589714 11.710239 10.701641 4.858502 3.508416 28 C 13.005847 11.900979 11.008210 5.060233 2.592687 29 C 12.168486 10.898984 10.105300 4.217056 3.509934 30 C 10.799700 9.576656 8.754312 2.832168 4.831417 31 C 14.410159 13.253470 12.390940 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446202 33 H 2.151424 3.234423 2.133887 6.572884 13.986747 34 H 4.316103 4.223713 3.700201 5.788299 13.147929 35 H 6.750734 5.609908 6.064911 7.792927 14.367762 36 H 6.286642 4.767130 4.184306 2.555281 9.730616 37 H 9.153523 8.851919 7.634530 3.342279 7.711057 38 H 11.109016 10.540270 9.402362 4.075690 5.629973 39 H 13.381203 12.611091 11.554726 5.821315 3.491219 40 H 12.672814 11.249713 10.561432 4.855674 3.492985 41 H 10.215225 8.837877 8.121253 2.471429 5.649665 42 H 4.206836 2.499434 2.052548 4.768780 11.975107 43 H 3.976739 3.231238 2.076991 4.543249 11.802485 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365885 3.996361 3.598186 2.565708 1.398679 17 C 4.873927 5.004283 4.741139 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105643 5.599319 4.452219 3.868673 2.433193 20 C 4.557714 4.674464 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559344 2.568562 3.622808 23 C 8.807821 7.152236 5.610022 4.727166 5.850009 24 C 9.018717 7.589873 5.664317 4.791261 5.769182 25 C 10.383823 9.014973 6.985009 6.162124 7.046486 26 C 11.484590 9.975030 8.100090 7.294006 8.253755 27 C 12.752926 11.299258 9.337428 8.555258 9.451500 28 C 13.025585 11.746193 9.600970 8.841502 9.606463 29 C 12.072737 10.950129 8.687049 7.940290 8.597585 30 C 10.729006 9.580700 7.345668 6.566498 7.266234 31 C 14.400055 13.154275 10.974040 10.236583 10.960990 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186198 34 H 4.510086 3.769735 3.836602 2.794786 2.180949 35 H 6.059677 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671432 37 H 9.628812 7.864695 6.519673 5.672652 6.812863 38 H 11.451444 9.804771 8.140943 7.338959 8.390582 39 H 13.615435 12.078753 10.215275 9.441010 10.381792 40 H 12.469109 11.495821 9.143081 8.436125 8.970899 41 H 10.032730 9.047135 6.716773 5.958867 6.533233 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499430 5.668287 6.090057 5.495142 4.297148 23 C 6.443196 7.635186 8.235441 7.801278 6.666259 24 C 6.553249 7.636427 8.005609 7.403469 6.311222 25 C 7.860222 8.854377 9.104695 8.441462 7.427977 26 C 8.978322 10.009226 10.353805 9.760581 8.737769 27 C 10.205542 11.173577 11.427887 10.790327 9.824643 28 C 10.446727 11.313352 11.397394 10.665449 9.782505 29 C 9.509898 10.312008 10.280994 9.477364 8.637392 30 C 8.183801 9.042997 9.079396 8.294400 7.385513 31 C 11.806985 12.625744 12.649021 11.897222 11.067115 32 H 5.022115 5.272444 5.523144 5.428468 5.117007 33 H 4.326235 5.477266 6.377110 6.268978 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301908 8.500498 9.179663 8.816044 7.695279 38 H 9.019722 10.119211 10.601653 10.097627 9.031247 39 H 11.084607 12.077050 12.392215 11.797597 10.820243 40 H 9.928246 10.632650 10.461617 9.593132 8.845371 41 H 7.522273 8.312663 8.234806 7.375757 6.507121 42 H 4.065630 5.020494 5.102967 4.185153 2.930853 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024284 4.730815 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168300 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848599 10.014800 11.360900 33 H 4.654284 5.271896 6.597171 7.208429 8.652664 34 H 3.878827 4.603222 6.249950 6.590166 7.960376 35 H 6.020010 7.085666 9.179955 8.917697 9.956064 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944416 38 H 6.207292 4.846025 2.715231 2.748225 2.168126 39 H 8.158150 6.877156 5.059269 4.653580 3.405192 40 H 6.958046 6.194993 5.919821 4.625517 3.406404 41 H 4.481406 3.781443 4.074441 2.669591 2.150301 42 H 2.694811 3.884985 6.083959 5.895809 7.091511 43 H 2.764605 3.471919 5.188675 5.366906 6.681529 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493222 13.745548 13.970166 12.973697 11.643826 33 H 9.498335 10.850281 11.413183 10.727716 9.359768 34 H 8.962854 10.244972 10.626650 9.803708 8.458304 35 H 11.201252 12.229921 12.146658 11.013628 9.866366 36 H 6.255072 7.328270 7.317879 6.226171 4.926134 37 H 2.887112 4.220867 5.270234 5.310329 4.321319 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293050 9.444502 9.556885 8.540173 7.252697 43 H 7.687577 8.938803 9.299984 8.493714 7.168741 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831572 4.165781 0.000000 34 H 12.013458 5.238512 3.875905 0.000000 35 H 13.355187 6.164711 7.358830 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602014 10.685023 7.203400 6.999345 10.109023 38 H 4.578052 12.489529 9.224513 8.874854 11.477250 39 H 2.673838 14.627119 11.563660 11.055478 13.195509 40 H 2.675626 13.320251 11.360259 10.322481 11.136376 41 H 4.595024 10.901819 8.938353 7.911479 9.008132 42 H 10.880662 4.589689 3.830945 4.538118 6.141063 43 H 10.674817 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610437 2.214426 0.000000 39 H 8.328965 4.661643 2.450510 0.000000 40 H 6.550358 6.335742 4.961985 4.307489 0.000000 41 H 4.118312 4.806592 4.304358 4.960329 2.477900 42 H 2.674484 7.057105 8.464499 10.375960 8.880109 43 H 3.312613 6.016224 7.647967 9.758780 9.028014 41 42 43 41 H 0.000000 42 H 6.517044 0.000000 43 H 6.661433 1.782106 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): 0.3149040 0.0583592 0.0551952 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 2801.6001398983 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000017 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1713 222. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000373 -0.000000045 -0.000000110 2 9 -0.000001373 0.000000865 0.000000608 3 9 0.000000134 -0.000000125 -0.000000097 4 8 -0.000000885 -0.000000069 -0.000000200 5 1 -0.000000946 0.000000181 0.000000023 6 7 -0.000001671 -0.000000574 -0.000000792 7 7 -0.000000925 -0.000000523 -0.000000661 8 7 -0.000000942 -0.000000535 -0.000000643 9 7 0.000000476 -0.000000002 0.000000075 10 7 0.000002606 0.000000215 0.000000617 11 6 -0.000001376 -0.000000544 -0.000000741 12 6 -0.000001382 -0.000000548 -0.000000741 13 6 -0.000000526 -0.000000488 -0.000000538 14 6 -0.000000497 -0.000000114 -0.000000177 15 6 -0.000000547 0.000000169 0.000000064 16 6 -0.000000954 0.000000398 0.000000225 17 6 -0.000001000 0.000000612 0.000000435 18 6 -0.000000632 0.000000642 0.000000503 19 6 -0.000000233 0.000000365 0.000000347 20 6 -0.000000211 0.000000173 0.000000108 21 6 -0.000000040 -0.000000085 -0.000000089 22 6 0.000000053 -0.000000026 -0.000000024 23 6 0.000000052 0.000000009 0.000000017 24 6 0.000000510 0.000000024 0.000000110 25 6 0.000000945 0.000000064 0.000000206 26 6 0.000000983 0.000000069 0.000000218 27 6 0.000001409 0.000000123 0.000000327 28 6 0.000001808 0.000000145 0.000000412 29 6 0.000001773 0.000000125 0.000000422 30 6 0.000001345 0.000000093 0.000000310 31 6 0.000002256 0.000000169 0.000000495 32 1 -0.000001489 -0.000000570 -0.000000776 33 1 -0.000001479 -0.000000539 -0.000000749 34 1 -0.000001238 0.000000401 0.000000193 35 1 -0.000000676 0.000000843 0.000000691 36 1 0.000000264 -0.000000086 -0.000000041 37 1 -0.000000019 0.000000014 0.000000013 38 1 0.000000674 0.000000037 0.000000141 39 1 0.000001431 0.000000109 0.000000326 40 1 0.000002090 0.000000157 0.000000480 41 1 0.000001325 0.000000094 0.000000292 42 1 -0.000000211 -0.000000558 -0.000000569 43 1 -0.000000506 -0.000000665 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= 4.37D-11 DEPred=-1.48D-12 R=-2.95D+01 Trust test=-2.95D+01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00320 0.00517 0.00585 0.00843 Eigenvalues --- 0.01145 0.01488 0.01538 0.01691 0.01792 Eigenvalues --- 0.01819 0.01862 0.01961 0.02024 0.02064 Eigenvalues --- 0.02077 0.02126 0.02132 0.02146 0.02172 Eigenvalues --- 0.02178 0.02182 0.02200 0.02209 0.02251 Eigenvalues --- 0.02361 0.02403 0.02416 0.02483 0.02509 Eigenvalues --- 0.02547 0.04062 0.04722 0.04949 0.05466 Eigenvalues --- 0.05661 0.06254 0.06654 0.07177 0.07341 Eigenvalues --- 0.07550 0.08459 0.09379 0.11389 0.12747 Eigenvalues --- 0.14806 0.15698 0.15817 0.15904 0.15960 Eigenvalues --- 0.15999 0.16006 0.16013 0.16042 0.16096 Eigenvalues --- 0.16216 0.16370 0.18693 0.21114 0.22026 Eigenvalues --- 0.22646 0.22911 0.23065 0.23647 0.23786 Eigenvalues --- 0.23935 0.24190 0.24244 0.24762 0.25049 Eigenvalues --- 0.25123 0.25344 0.25489 0.25820 0.26250 Eigenvalues --- 0.27484 0.28387 0.31764 0.33263 0.34353 Eigenvalues --- 0.34384 0.34742 0.34992 0.35243 0.35324 Eigenvalues --- 0.35358 0.35400 0.35449 0.35579 0.35825 Eigenvalues --- 0.35868 0.36023 0.36441 0.36715 0.39820 Eigenvalues --- 0.40509 0.40959 0.41306 0.41785 0.42386 Eigenvalues --- 0.43000 0.43641 0.44816 0.45570 0.45814 Eigenvalues --- 0.46531 0.46594 0.46799 0.47201 0.48746 Eigenvalues --- 0.49333 0.50473 0.51507 0.51850 0.52181 Eigenvalues --- 0.53596 0.54134 0.54282 0.56134 0.57477 Eigenvalues --- 0.59797 0.65908 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.33671149D-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: 0.44194 0.55806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 -0.00000 0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 0.00000 0.00000 2.54863 R4 2.59803 -0.00000 -0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 -0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 -0.00000 0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.158291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190568 5.354166 7.722184 2 9 0 -0.344530 7.429223 1.436075 3 9 0 2.935136 10.161296 4.811866 4 8 0 2.705763 5.928617 5.037236 5 1 0 1.759429 5.737541 4.980962 6 7 0 5.192624 6.072528 1.650569 7 7 0 4.919233 8.139519 2.530343 8 7 0 4.746432 7.191435 3.479224 9 7 0 1.871140 7.726691 8.747188 10 7 0 -0.084942 9.145675 15.957157 11 6 0 5.184566 7.417923 1.456258 12 6 0 4.908878 5.969394 2.936609 13 6 0 4.399115 7.547561 4.832573 14 6 0 2.894340 7.321017 5.129449 15 6 0 2.003147 8.103145 4.109642 16 6 0 1.188485 7.401961 3.214674 17 6 0 0.434627 8.117156 2.295490 18 6 0 0.418934 9.513295 2.278937 19 6 0 1.253178 10.205695 3.141521 20 6 0 2.035441 9.495666 4.013358 21 6 0 2.541216 7.843405 6.467311 22 6 0 2.191485 7.121869 7.591936 23 6 0 1.766001 5.502241 9.344303 24 6 0 1.638471 6.848956 9.729028 25 6 0 1.271439 7.318930 11.074023 26 6 0 1.087523 6.426576 12.139291 27 6 0 0.738645 6.891998 13.397541 28 6 0 0.569116 8.267480 13.607048 29 6 0 0.752816 9.169277 12.548749 30 6 0 1.101091 8.693372 11.295468 31 6 0 0.208532 8.751649 14.903259 32 1 0 5.386026 7.880510 0.499297 33 1 0 4.813236 5.058814 3.509890 34 1 0 1.163155 6.319367 3.177393 35 1 0 -0.289617 10.011603 1.616967 36 1 0 2.550901 8.921257 6.593030 37 1 0 1.619757 4.619167 9.951733 38 1 0 1.218853 5.359185 11.999984 39 1 0 0.598424 6.196754 14.217763 40 1 0 0.621517 10.233091 12.713796 41 1 0 1.244365 9.382834 10.471228 42 1 0 4.654202 8.595584 4.973483 43 1 0 4.976281 6.932573 5.527162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088564 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811232 5.704972 5.639865 4.204129 4.794848 7 N 6.492997 5.423020 3.637248 4.008996 4.664697 8 N 5.283058 5.490801 3.725158 2.861196 3.645711 9 N 2.604140 7.645264 4.748279 4.206354 4.260711 10 N 9.347099 14.624479 11.591801 11.721013 11.640185 11 C 7.244649 5.529144 4.883251 4.602814 5.194111 12 C 5.538000 5.655175 4.998429 3.044341 3.761937 13 C 4.247176 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051265 2.348253 3.635346 2.791882 2.493199 17 C 6.337701 1.348677 4.094289 4.179107 3.824843 18 C 7.075731 2.374163 3.628623 5.068305 4.832616 19 C 6.737841 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814844 2.875464 2.395538 2.693527 22 C 1.772495 6.664868 4.185681 2.866152 2.986674 23 C 1.683287 8.408785 6.604291 4.428970 4.369685 24 C 2.562544 8.546465 6.068890 4.898882 4.877909 25 C 3.992483 9.773104 7.075418 6.358699 6.313819 26 C 4.677351 10.845041 8.429292 7.301086 7.222735 27 C 6.056624 12.022419 9.445989 8.642474 8.556493 28 C 6.763737 12.233970 9.302678 9.136587 9.067899 29 C 6.318064 11.301482 8.099752 8.410631 8.370273 30 C 5.010551 10.044676 6.896058 7.027397 7.003094 31 C 8.187747 13.543254 10.547876 10.561443 10.485327 32 H 8.292374 5.824130 5.459588 5.620195 6.150597 33 H 4.970818 6.043352 5.590861 2.744227 3.456944 34 H 4.758394 2.556772 4.535619 2.447722 1.986688 35 H 8.069493 2.589290 4.541896 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179938 7.672265 5.200610 5.096943 38 H 4.386779 10.877748 8.813339 7.142479 7.049967 39 H 6.740729 12.875546 10.471328 9.423102 9.320799 40 H 7.154161 11.661128 8.233984 9.044454 9.016736 41 H 4.968169 9.379508 5.957607 6.602694 6.610330 42 H 4.912396 6.233857 2.330829 3.303512 4.067945 43 H 3.881969 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936171 6.025384 0.000000 10 N 15.555558 14.364311 13.522574 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525106 12 C 1.321002 2.207850 1.346924 6.788135 14.302505 13 C 3.595904 2.433352 1.441876 4.663363 12.100293 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654673 12.075205 16 C 4.499661 3.864037 3.573975 5.583922 12.924125 17 C 5.218713 4.490807 4.566164 6.621212 13.710177 18 C 5.917926 4.712022 5.055588 6.865794 13.692433 19 C 5.901291 4.252362 4.626298 6.160425 12.928833 20 C 5.221919 3.514928 3.597812 5.056226 12.135603 21 C 5.776415 4.608944 3.770505 2.379173 9.932260 22 C 6.738530 5.839173 4.842209 1.342773 8.902518 23 C 8.441594 7.957900 6.792312 2.305598 7.773701 24 C 8.859816 8.015611 6.988330 1.337372 6.858182 25 C 10.282543 9.325998 8.353011 2.437226 5.387185 26 C 11.269006 10.485612 9.432358 3.716277 4.831590 27 C 12.589711 11.710236 10.701637 4.858502 3.508416 28 C 13.005846 11.900979 11.008209 5.060233 2.592687 29 C 12.168487 10.898986 10.105301 4.217057 3.509934 30 C 10.799701 9.576658 8.754313 2.832168 4.831417 31 C 14.410157 13.253469 12.390939 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446202 33 H 2.151424 3.234423 2.133887 6.572883 13.986744 34 H 4.316102 4.223712 3.700200 5.788301 13.147933 35 H 6.750733 5.609908 6.064910 7.792930 14.367768 36 H 6.286642 4.767130 4.184307 2.555281 9.730617 37 H 9.153521 8.851918 7.634529 3.342279 7.711056 38 H 11.109010 10.540264 9.402356 4.075689 5.629973 39 H 13.381198 12.611087 11.554721 5.821314 3.491219 40 H 12.672817 11.249717 10.561435 4.855674 3.492985 41 H 10.215228 8.837881 8.121257 2.471430 5.649665 42 H 4.206836 2.499434 2.052548 4.768779 11.975106 43 H 3.976739 3.231238 2.076991 4.543247 11.802482 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365884 3.996360 3.598185 2.565708 1.398679 17 C 4.873926 5.004282 4.741138 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105644 5.599320 4.452219 3.868673 2.433193 20 C 4.557715 4.674465 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432197 22 C 6.833208 5.512213 3.559343 2.568562 3.622809 23 C 8.807819 7.152234 5.610021 4.727166 5.850010 24 C 9.018716 7.589871 5.664316 4.791261 5.769183 25 C 10.383822 9.014972 6.985007 6.162124 7.046488 26 C 11.484587 9.975025 8.100085 7.294005 8.253757 27 C 12.752924 11.299254 9.337424 8.555258 9.451503 28 C 13.025584 11.746191 9.600968 8.841502 9.606465 29 C 12.072739 10.950130 8.687050 7.940290 8.597586 30 C 10.729007 9.580701 7.345670 6.566498 7.266234 31 C 14.400055 13.154273 10.974039 10.236583 10.960992 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186198 34 H 4.510085 3.769735 3.836602 2.794786 2.180949 35 H 6.059676 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671433 37 H 9.628810 7.864693 6.519671 5.672652 6.812864 38 H 11.451438 9.804764 8.140936 7.338958 8.390585 39 H 13.615431 12.078747 10.215269 9.441009 10.381795 40 H 12.469112 11.495824 9.143085 8.436126 8.970899 41 H 10.032734 9.047138 6.716778 5.958868 6.533232 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395585 2.722860 2.370996 1.369736 0.000000 21 C 3.550268 4.681533 4.983481 4.277889 3.001276 22 C 4.499431 5.668288 6.090059 5.495143 4.297148 23 C 6.443198 7.635188 8.235444 7.801280 6.666260 24 C 6.553251 7.636430 8.005612 7.403471 6.311224 25 C 7.860225 8.854381 9.104698 8.441465 7.427979 26 C 8.978327 10.009234 10.353812 9.760586 8.737772 27 C 10.205547 11.173584 11.427894 10.790332 9.824646 28 C 10.446730 11.313357 11.397399 10.665452 9.782507 29 C 9.509899 10.312009 10.280995 9.477366 8.637394 30 C 8.183802 9.042998 9.079396 8.294401 7.385514 31 C 11.806988 12.625749 12.649026 11.897226 11.067118 32 H 5.022114 5.272444 5.523143 5.428468 5.117008 33 H 4.326235 5.477266 6.377111 6.268979 5.258829 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301910 8.500501 9.179665 8.816045 7.695280 38 H 9.019729 10.119220 10.601662 10.097633 9.031250 39 H 11.084613 12.077060 12.392224 11.797603 10.820246 40 H 9.928246 10.632649 10.461617 9.593132 8.845372 41 H 7.522270 8.312659 8.234803 7.375756 6.507121 42 H 4.065629 5.020494 5.102967 4.185153 2.930853 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223747 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476126 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168301 3.799009 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815763 9.848598 10.014800 11.360899 33 H 4.654284 5.271895 6.597169 7.208427 8.652662 34 H 3.878828 4.603224 6.249952 6.590168 7.960378 35 H 6.020011 7.085668 9.179958 8.917701 9.956068 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207291 4.846024 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958047 6.194994 5.919820 4.625517 3.406404 41 H 4.481407 3.781444 4.074441 2.669591 2.150301 42 H 2.694811 3.884984 6.083958 5.895808 7.091510 43 H 2.764605 3.471918 5.188672 5.366903 6.681526 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493219 13.745545 13.970165 12.973699 11.643828 33 H 9.498330 10.850277 11.413181 10.727716 9.359768 34 H 8.962859 10.244977 10.626653 9.803708 8.458304 35 H 11.201261 12.229930 12.146664 11.013630 9.866366 36 H 6.255072 7.328270 7.317879 6.226172 4.926135 37 H 2.887112 4.220867 5.270233 5.310327 4.321318 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293045 9.444498 9.556884 8.540175 7.252700 43 H 7.687570 8.938796 9.299981 8.493715 7.168743 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831569 4.165781 0.000000 34 H 12.013461 5.238511 3.875905 0.000000 35 H 13.355193 6.164711 7.358830 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602013 10.685022 7.203397 6.999347 10.109026 38 H 4.578052 12.489524 9.224506 8.874862 11.477261 39 H 2.673838 14.627115 11.563654 11.055484 13.195520 40 H 2.675626 13.320254 11.360261 10.322480 11.136375 41 H 4.595024 10.901823 8.938356 7.911476 9.008129 42 H 10.880661 4.589689 3.830945 4.538118 6.141063 43 H 10.674814 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610436 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550360 6.335741 4.961985 4.307489 0.000000 41 H 4.118314 4.806591 4.304357 4.960330 2.477900 42 H 2.674484 7.057104 8.464491 10.375954 8.880113 43 H 3.312613 6.016222 7.647957 9.758771 9.028017 41 42 43 41 H 0.000000 42 H 6.517050 0.000000 43 H 6.661439 1.782106 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): 0.3149041 0.0583592 0.0551951 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 2801.6001092483 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000010 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2882 2734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1770 1230. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 2 cycles NFock= 2 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 -0.000000372 -0.000000045 -0.000000099 2 9 -0.000001376 0.000000865 0.000000608 3 9 0.000000115 -0.000000141 -0.000000115 4 8 -0.000000887 -0.000000069 -0.000000203 5 1 -0.000000940 0.000000185 0.000000025 6 7 -0.000001679 -0.000000572 -0.000000774 7 7 -0.000000920 -0.000000501 -0.000000683 8 7 -0.000000942 -0.000000552 -0.000000631 9 7 0.000000480 -0.000000016 0.000000090 10 7 0.000002606 0.000000215 0.000000617 11 6 -0.000001377 -0.000000549 -0.000000740 12 6 -0.000001374 -0.000000562 -0.000000763 13 6 -0.000000527 -0.000000483 -0.000000521 14 6 -0.000000498 -0.000000138 -0.000000169 15 6 -0.000000539 0.000000188 0.000000070 16 6 -0.000000962 0.000000387 0.000000219 17 6 -0.000001006 0.000000593 0.000000427 18 6 -0.000000642 0.000000632 0.000000494 19 6 -0.000000219 0.000000408 0.000000361 20 6 -0.000000186 0.000000179 0.000000128 21 6 -0.000000045 -0.000000076 -0.000000079 22 6 0.000000051 -0.000000021 -0.000000043 23 6 0.000000056 0.000000020 0.000000019 24 6 0.000000494 0.000000029 0.000000108 25 6 0.000000951 0.000000055 0.000000200 26 6 0.000000983 0.000000076 0.000000197 27 6 0.000001406 0.000000093 0.000000317 28 6 0.000001811 0.000000151 0.000000400 29 6 0.000001783 0.000000138 0.000000403 30 6 0.000001352 0.000000083 0.000000312 31 6 0.000002247 0.000000180 0.000000531 32 1 -0.000001491 -0.000000569 -0.000000774 33 1 -0.000001479 -0.000000534 -0.000000750 34 1 -0.000001237 0.000000400 0.000000192 35 1 -0.000000681 0.000000847 0.000000689 36 1 0.000000265 -0.000000091 -0.000000043 37 1 -0.000000017 0.000000018 0.000000011 38 1 0.000000660 0.000000038 0.000000142 39 1 0.000001416 0.000000105 0.000000329 40 1 0.000002103 0.000000160 0.000000486 41 1 0.000001338 0.000000095 0.000000299 42 1 -0.000000212 -0.000000556 -0.000000570 43 1 -0.000000506 -0.000000664 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= -4.18D-11 DEPred=-1.16D-12 R= 3.61D+01 Trust test= 3.61D+01 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00339 0.00518 0.00607 0.00849 Eigenvalues --- 0.01145 0.01495 0.01536 0.01693 0.01791 Eigenvalues --- 0.01810 0.01871 0.01960 0.02035 0.02064 Eigenvalues --- 0.02082 0.02125 0.02133 0.02141 0.02172 Eigenvalues --- 0.02181 0.02183 0.02200 0.02208 0.02253 Eigenvalues --- 0.02362 0.02412 0.02416 0.02483 0.02509 Eigenvalues --- 0.02542 0.04067 0.04718 0.04962 0.05462 Eigenvalues --- 0.05691 0.06247 0.06659 0.07232 0.07359 Eigenvalues --- 0.07557 0.08459 0.09390 0.11483 0.12761 Eigenvalues --- 0.14922 0.15706 0.15836 0.15906 0.15960 Eigenvalues --- 0.16000 0.16006 0.16015 0.16041 0.16098 Eigenvalues --- 0.16221 0.16378 0.18754 0.21042 0.22028 Eigenvalues --- 0.22651 0.22936 0.23070 0.23633 0.23780 Eigenvalues --- 0.23937 0.24193 0.24264 0.24770 0.25045 Eigenvalues --- 0.25122 0.25346 0.25496 0.25821 0.26259 Eigenvalues --- 0.27498 0.28393 0.31798 0.33324 0.34364 Eigenvalues --- 0.34381 0.34737 0.34993 0.35244 0.35324 Eigenvalues --- 0.35358 0.35398 0.35449 0.35580 0.35827 Eigenvalues --- 0.35872 0.36030 0.36456 0.36675 0.39853 Eigenvalues --- 0.40520 0.40768 0.41298 0.41780 0.42391 Eigenvalues --- 0.43016 0.43745 0.44839 0.45583 0.45821 Eigenvalues --- 0.46511 0.46579 0.46795 0.47186 0.48769 Eigenvalues --- 0.49376 0.50536 0.51470 0.51808 0.52184 Eigenvalues --- 0.53651 0.54098 0.54276 0.56148 0.57482 Eigenvalues --- 0.59824 0.65982 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.38435036D-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: 0.44284 0.55716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 -0.00000 0.00000 -0.00000 -0.00000 2.59803 R5 1.82750 -0.00000 -0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 -0.00000 0.00000 0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 0.00000 -0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 0.00000 0.00000 2.72475 R13 2.53747 0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 -0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 -0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 -0.00000 -0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 0.00000 2.63847 R25 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.63867 0.00000 0.00000 0.00000 0.00000 2.63867 R28 2.61809 0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 -0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 -0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 -0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 -0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R42 2.65032 -0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 -0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 -0.00000 0.00000 -0.00000 0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 0.00000 1.90735 A3 1.78765 0.00000 -0.00000 0.00000 0.00000 1.78765 A4 1.78566 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0.00000 0.00000 -3.12979 D41 2.00241 0.00000 0.00000 0.00000 0.00000 2.00241 D42 -1.08526 0.00000 0.00000 0.00000 0.00000 -1.08526 D43 -2.18297 0.00000 0.00000 0.00000 0.00000 -2.18297 D44 1.01255 0.00000 0.00000 0.00000 0.00000 1.01255 D45 0.11162 -0.00000 -0.00000 -0.00000 -0.00000 0.11162 D46 -3.02599 -0.00000 -0.00000 -0.00000 -0.00000 -3.02599 D47 -1.93236 -0.00000 -0.00000 -0.00000 -0.00000 -1.93236 D48 1.21322 -0.00000 -0.00000 -0.00000 -0.00000 1.21322 D49 2.25176 -0.00000 -0.00000 -0.00000 -0.00000 2.25176 D50 -0.88584 -0.00000 -0.00000 -0.00000 -0.00000 -0.88584 D51 -3.11141 -0.00000 -0.00000 -0.00000 -0.00000 -3.11141 D52 -0.02720 -0.00000 -0.00000 -0.00000 -0.00000 -0.02720 D53 -0.02158 -0.00000 0.00000 0.00000 0.00000 -0.02158 D54 3.06263 0.00000 0.00000 0.00000 0.00000 3.06263 D55 0.05296 0.00000 0.00000 0.00000 0.00000 0.05296 D56 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D57 -3.03569 -0.00000 0.00000 -0.00000 -0.00000 -3.03569 D58 0.06818 0.00000 0.00000 0.00000 0.00000 0.06818 D59 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 -0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08322 0.00000 0.00000 0.00000 0.00000 0.08323 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 -0.00000 0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 -0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 -0.00000 0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07761 -0.00000 0.00000 0.00000 0.00000 0.07762 D72 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 -0.00000 0.00000 -0.00000 0.00359 D76 3.13523 0.00000 0.00000 -0.00000 -0.00000 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-0.00406 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 -0.00000 0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 -0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.928768D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190571 5.354166 7.722184 2 9 0 -0.344533 7.429220 1.436079 3 9 0 2.935136 10.161296 4.811865 4 8 0 2.705766 5.928617 5.037237 5 1 0 1.759432 5.737540 4.980963 6 7 0 5.192624 6.072530 1.650567 7 7 0 4.919232 8.139521 2.530341 8 7 0 4.746433 7.191436 3.479223 9 7 0 1.871142 7.726691 8.747188 10 7 0 -0.084945 9.145675 15.957155 11 6 0 5.184564 7.417924 1.456256 12 6 0 4.908879 5.969396 2.936608 13 6 0 4.399116 7.547561 4.832572 14 6 0 2.894342 7.321017 5.129449 15 6 0 2.003147 8.103145 4.109643 16 6 0 1.188484 7.401959 3.214677 17 6 0 0.434625 8.117154 2.295493 18 6 0 0.418931 9.513293 2.278940 19 6 0 1.253176 10.205694 3.141523 20 6 0 2.035440 9.495665 4.013358 21 6 0 2.541218 7.843405 6.467311 22 6 0 2.191488 7.121869 7.591936 23 6 0 1.766003 5.502240 9.344303 24 6 0 1.638472 6.848956 9.729028 25 6 0 1.271440 7.318930 11.074023 26 6 0 1.087516 6.426576 12.139289 27 6 0 0.738637 6.891998 13.397539 28 6 0 0.569114 8.267480 13.607047 29 6 0 0.752822 9.169277 12.548750 30 6 0 1.101097 8.693373 11.295469 31 6 0 0.208530 8.751650 14.903257 32 1 0 5.386023 7.880512 0.499295 33 1 0 4.813238 5.058815 3.509889 34 1 0 1.163155 6.319366 3.177395 35 1 0 -0.289621 10.011601 1.616971 36 1 0 2.550903 8.921256 6.593030 37 1 0 1.619760 4.619167 9.951733 38 1 0 1.218841 5.359185 11.999981 39 1 0 0.598411 6.196754 14.217760 40 1 0 0.621528 10.233092 12.713797 41 1 0 1.244376 9.382835 10.471230 42 1 0 4.654203 8.595585 4.973482 43 1 0 4.976284 6.932574 5.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088563 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811233 5.704973 5.639864 4.204129 4.794847 7 N 6.492998 5.423021 3.637247 4.008996 4.664696 8 N 5.283059 5.490802 3.725158 2.861196 3.645711 9 N 2.604140 7.645261 4.748279 4.206354 4.260710 10 N 9.347099 14.624474 11.591801 11.721013 11.640185 11 C 7.244650 5.529146 4.883250 4.602814 5.194110 12 C 5.538001 5.655176 4.998428 3.044341 3.761937 13 C 4.247177 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866152 2.986674 23 C 1.683287 8.408782 6.604292 4.428970 4.369685 24 C 2.562544 8.546462 6.068890 4.898882 4.877909 25 C 3.992483 9.773100 7.075418 6.358699 6.313818 26 C 4.677351 10.845034 8.429293 7.301086 7.222733 27 C 6.056624 12.022412 9.445989 8.642474 8.556491 28 C 6.763737 12.233965 9.302678 9.136587 9.067898 29 C 6.318064 11.301479 8.099752 8.410631 8.370274 30 C 5.010551 10.044675 6.896058 7.027397 7.003094 31 C 8.187747 13.543249 10.547876 10.561443 10.485327 32 H 8.292374 5.824131 5.459587 5.620195 6.150597 33 H 4.970820 6.043353 5.590861 2.744228 3.456944 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069491 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179935 7.672265 5.200610 5.096942 38 H 4.386779 10.877739 8.813340 7.142479 7.049965 39 H 6.740729 12.875538 10.471329 9.423102 9.320797 40 H 7.154161 11.661128 8.233983 9.044454 9.016737 41 H 4.968169 9.379509 5.957607 6.602694 6.610331 42 H 4.912397 6.233858 2.330828 3.303512 4.067945 43 H 3.881971 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936171 6.025384 0.000000 10 N 15.555559 14.364312 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525106 12 C 1.321002 2.207850 1.346924 6.788136 14.302506 13 C 3.595904 2.433352 1.441876 4.663364 12.100294 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654672 12.075203 16 C 4.499661 3.864038 3.573975 5.583920 12.924122 17 C 5.218714 4.490808 4.566164 6.621210 13.710172 18 C 5.917926 4.712023 5.055588 6.865792 13.692428 19 C 5.901291 4.252362 4.626298 6.160424 12.928829 20 C 5.221919 3.514928 3.597812 5.056225 12.135601 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441595 7.957900 6.792313 2.305598 7.773702 24 C 8.859817 8.015612 6.988331 1.337372 6.858182 25 C 10.282544 9.325999 8.353012 2.437226 5.387185 26 C 11.269008 10.485614 9.432361 3.716277 4.831590 27 C 12.589713 11.710238 10.701639 4.858502 3.508416 28 C 13.005847 11.900980 11.008210 5.060233 2.592687 29 C 12.168487 10.898986 10.105301 4.217057 3.509934 30 C 10.799701 9.576658 8.754313 2.832168 4.831417 31 C 14.410159 13.253470 12.390940 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446202 33 H 2.151424 3.234423 2.133887 6.572884 13.986746 34 H 4.316103 4.223713 3.700201 5.788299 13.147930 35 H 6.750734 5.609908 6.064911 7.792927 14.367763 36 H 6.286642 4.767130 4.184306 2.555281 9.730617 37 H 9.153523 8.851919 7.634530 3.342279 7.711056 38 H 11.109013 10.540268 9.402360 4.075690 5.629973 39 H 13.381201 12.611090 11.554724 5.821314 3.491219 40 H 12.672816 11.249715 10.561434 4.855674 3.492985 41 H 10.215227 8.837879 8.121255 2.471430 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975107 43 H 3.976739 3.231238 2.076991 4.543249 11.802484 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365885 3.996361 3.598186 2.565708 1.398679 17 C 4.873927 5.004283 4.741139 3.836059 2.398250 18 C 5.270545 5.757723 5.121231 4.365677 2.801738 19 C 5.105644 5.599320 4.452219 3.868673 2.433193 20 C 4.557714 4.674465 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559344 2.568562 3.622808 23 C 8.807820 7.152235 5.610022 4.727166 5.850009 24 C 9.018717 7.589872 5.664317 4.791261 5.769182 25 C 10.383823 9.014973 6.985008 6.162124 7.046486 26 C 11.484589 9.975028 8.100088 7.294005 8.253755 27 C 12.752925 11.299257 9.337427 8.555258 9.451501 28 C 13.025585 11.746192 9.600970 8.841502 9.606463 29 C 12.072738 10.950130 8.687050 7.940290 8.597585 30 C 10.729007 9.580701 7.345669 6.566498 7.266234 31 C 14.400055 13.154274 10.974040 10.236583 10.960991 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510086 3.769736 3.836602 2.794786 2.180950 35 H 6.059677 6.716046 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671432 37 H 9.628811 7.864694 6.519673 5.672652 6.812863 38 H 11.451441 9.804768 8.140940 7.338958 8.390583 39 H 13.615434 12.078751 10.215273 9.441010 10.381793 40 H 12.469110 11.495823 9.143083 8.436125 8.970898 41 H 10.032732 9.047136 6.716776 5.958868 6.533232 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499430 5.668287 6.090057 5.495142 4.297148 23 C 6.443197 7.635186 8.235442 7.801278 6.666259 24 C 6.553249 7.636427 8.005609 7.403470 6.311223 25 C 7.860222 8.854378 9.104695 8.441462 7.427978 26 C 8.978323 10.009228 10.353807 9.760583 8.737770 27 C 10.205543 11.173579 11.427889 10.790329 9.824644 28 C 10.446728 11.313353 11.397395 10.665449 9.782506 29 C 9.509897 10.312007 10.280993 9.477364 8.637393 30 C 8.183801 9.042996 9.079395 8.294400 7.385513 31 C 11.806985 12.625745 12.649022 11.897223 11.067116 32 H 5.022115 5.272445 5.523144 5.428468 5.117008 33 H 4.326236 5.477266 6.377111 6.268979 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301908 8.500498 9.179663 8.816044 7.695279 38 H 9.019724 10.119214 10.601656 10.097629 9.031248 39 H 11.084609 12.077053 12.392218 11.797599 10.820244 40 H 9.928245 10.632648 10.461616 9.593131 8.845371 41 H 7.522271 8.312660 8.234803 7.375756 6.507120 42 H 4.065629 5.020494 5.102967 4.185153 2.930852 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168300 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848599 10.014800 11.360900 33 H 4.654284 5.271895 6.597171 7.208428 8.652663 34 H 3.878827 4.603222 6.249950 6.590166 7.960376 35 H 6.020010 7.085666 9.179956 8.917698 9.956064 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207292 4.846025 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958046 6.194993 5.919820 4.625517 3.406404 41 H 4.481407 3.781443 4.074441 2.669591 2.150301 42 H 2.694811 3.884985 6.083959 5.895809 7.091511 43 H 2.764605 3.471919 5.188674 5.366905 6.681528 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493221 13.745547 13.970166 12.973698 11.643827 33 H 9.498333 10.850279 11.413182 10.727716 9.359768 34 H 8.962855 10.244973 10.626650 9.803707 8.458303 35 H 11.201254 12.229923 12.146659 11.013628 9.866364 36 H 6.255072 7.328270 7.317879 6.226172 4.926135 37 H 2.887112 4.220867 5.270234 5.310328 4.321318 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293048 9.444501 9.556885 8.540174 7.252699 43 H 7.687574 8.938801 9.299983 8.493715 7.168742 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831571 4.165781 0.000000 34 H 12.013458 5.238512 3.875906 0.000000 35 H 13.355188 6.164712 7.358831 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602013 10.685022 7.203399 6.999345 10.109023 38 H 4.578052 12.489527 9.224510 8.874857 11.477253 39 H 2.673838 14.627117 11.563658 11.055479 13.195512 40 H 2.675626 13.320253 11.360260 10.322480 11.136374 41 H 4.595024 10.901821 8.938355 7.911477 9.008130 42 H 10.880662 4.589689 3.830945 4.538118 6.141063 43 H 10.674817 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610437 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550359 6.335742 4.961985 4.307489 0.000000 41 H 4.118313 4.806591 4.304358 4.960329 2.477900 42 H 2.674484 7.057105 8.464496 10.375958 8.880112 43 H 3.312613 6.016224 7.647963 9.758776 9.028016 41 42 43 41 H 0.000000 42 H 6.517047 0.000000 43 H 6.661436 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.6001387183 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2156. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2088 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2156. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2825 1250. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000377 -0.000000040 -0.000000091 2 9 -0.000001375 0.000000864 0.000000606 3 9 0.000000154 -0.000000107 -0.000000077 4 8 -0.000000883 -0.000000061 -0.000000196 5 1 -0.000000945 0.000000179 0.000000023 6 7 -0.000001668 -0.000000573 -0.000000811 7 7 -0.000000930 -0.000000548 -0.000000641 8 7 -0.000000940 -0.000000519 -0.000000648 9 7 0.000000492 0.000000001 0.000000065 10 7 0.000002606 0.000000215 0.000000615 11 6 -0.000001374 -0.000000547 -0.000000743 12 6 -0.000001388 -0.000000527 -0.000000727 13 6 -0.000000514 -0.000000489 -0.000000555 14 6 -0.000000508 -0.000000104 -0.000000189 15 6 -0.000000560 0.000000135 0.000000055 16 6 -0.000000940 0.000000408 0.000000238 17 6 -0.000000987 0.000000636 0.000000446 18 6 -0.000000642 0.000000616 0.000000502 19 6 -0.000000260 0.000000412 0.000000312 20 6 -0.000000218 0.000000124 0.000000111 21 6 -0.000000045 -0.000000086 -0.000000076 22 6 0.000000044 -0.000000025 -0.000000023 23 6 0.000000062 -0.000000009 0.000000006 24 6 0.000000498 0.000000029 0.000000090 25 6 0.000000945 0.000000064 0.000000208 26 6 0.000000976 0.000000058 0.000000232 27 6 0.000001402 0.000000131 0.000000329 28 6 0.000001805 0.000000142 0.000000434 29 6 0.000001776 0.000000121 0.000000428 30 6 0.000001352 0.000000109 0.000000305 31 6 0.000002261 0.000000165 0.000000482 32 1 -0.000001488 -0.000000570 -0.000000777 33 1 -0.000001479 -0.000000546 -0.000000747 34 1 -0.000001236 0.000000410 0.000000193 35 1 -0.000000666 0.000000841 0.000000696 36 1 0.000000265 -0.000000090 -0.000000042 37 1 -0.000000019 0.000000015 0.000000015 38 1 0.000000678 0.000000036 0.000000140 39 1 0.000001436 0.000000110 0.000000321 40 1 0.000002088 0.000000160 0.000000477 41 1 0.000001322 0.000000091 0.000000291 42 1 -0.000000214 -0.000000565 -0.000000567 43 1 -0.000000506 -0.000000666 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00320 0.00516 0.00574 0.00838 Eigenvalues --- 0.01145 0.01487 0.01537 0.01690 0.01792 Eigenvalues --- 0.01819 0.01858 0.01965 0.02024 0.02065 Eigenvalues --- 0.02077 0.02126 0.02132 0.02149 0.02171 Eigenvalues --- 0.02179 0.02182 0.02200 0.02209 0.02253 Eigenvalues --- 0.02362 0.02404 0.02416 0.02483 0.02509 Eigenvalues --- 0.02550 0.04070 0.04726 0.04949 0.05469 Eigenvalues --- 0.05669 0.06253 0.06654 0.07179 0.07345 Eigenvalues --- 0.07554 0.08459 0.09380 0.11371 0.12746 Eigenvalues --- 0.14771 0.15697 0.15816 0.15904 0.15960 Eigenvalues --- 0.15999 0.16006 0.16013 0.16043 0.16096 Eigenvalues --- 0.16218 0.16373 0.18680 0.21136 0.22026 Eigenvalues --- 0.22647 0.22901 0.23065 0.23649 0.23784 Eigenvalues --- 0.23937 0.24194 0.24243 0.24759 0.25053 Eigenvalues --- 0.25124 0.25345 0.25497 0.25819 0.26247 Eigenvalues --- 0.27483 0.28393 0.31776 0.33240 0.34359 Eigenvalues --- 0.34389 0.34745 0.34995 0.35243 0.35324 Eigenvalues --- 0.35358 0.35402 0.35449 0.35581 0.35826 Eigenvalues --- 0.35868 0.36024 0.36442 0.36711 0.39816 Eigenvalues --- 0.40512 0.40975 0.41315 0.41779 0.42385 Eigenvalues --- 0.42994 0.43602 0.44814 0.45570 0.45824 Eigenvalues --- 0.46527 0.46597 0.46809 0.47201 0.48763 Eigenvalues --- 0.49350 0.50455 0.51490 0.51900 0.52188 Eigenvalues --- 0.53615 0.54126 0.54301 0.56134 0.57456 Eigenvalues --- 0.59795 0.65904 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.74414846D-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: 0.53856 0.46144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 -0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 -0.00000 -0.00000 1.82750 R6 2.66099 -0.00000 0.00000 -0.00000 0.00000 2.66099 R7 2.56885 0.00000 -0.00000 0.00000 0.00000 2.56885 R8 2.49633 0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 -0.00000 -0.00000 0.00000 -0.00000 2.55575 R10 2.49613 0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 -0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 -0.00000 0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 0.00000 2.53747 R14 2.52727 0.00000 -0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 0.00000 -0.00000 0.00000 0.00000 2.19736 R16 2.04436 0.00000 -0.00000 0.00000 0.00000 2.04436 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92987 0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 -0.00000 -0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 0.00000 -0.00000 2.95545 R22 2.79492 -0.00000 0.00000 -0.00000 0.00000 2.79492 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63847 0.00000 -0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 -0.00000 0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 -0.00000 0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 0.00000 0.00000 2.06020 R30 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R31 2.61009 -0.00000 -0.00000 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A4 1.78566 0.00000 0.00000 -0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 -0.00000 0.00000 -0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 -0.00000 -0.00000 0.00000 -0.00000 2.21614 A14 2.14160 -0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 -0.00000 0.00000 1.95781 A16 1.87870 0.00000 0.00000 -0.00000 0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 -0.00000 0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 -0.00000 0.00000 0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91353 A21 1.83581 -0.00000 -0.00000 0.00000 -0.00000 1.83581 A22 1.95573 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D98 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 -0.00000 0.00000 0.00126 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 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=-3.695296D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190570 5.354166 7.722184 2 9 0 -0.344532 7.429222 1.436077 3 9 0 2.935136 10.161296 4.811866 4 8 0 2.705765 5.928617 5.037236 5 1 0 1.759430 5.737541 4.980963 6 7 0 5.192624 6.072529 1.650568 7 7 0 4.919232 8.139520 2.530342 8 7 0 4.746432 7.191436 3.479224 9 7 0 1.871141 7.726691 8.747188 10 7 0 -0.084943 9.145675 15.957156 11 6 0 5.184565 7.417923 1.456257 12 6 0 4.908879 5.969395 2.936609 13 6 0 4.399115 7.547561 4.832572 14 6 0 2.894341 7.321017 5.129449 15 6 0 2.003147 8.103145 4.109643 16 6 0 1.188485 7.401960 3.214675 17 6 0 0.434626 8.117155 2.295491 18 6 0 0.418932 9.513294 2.278939 19 6 0 1.253177 10.205694 3.141522 20 6 0 2.035441 9.495665 4.013358 21 6 0 2.541217 7.843405 6.467311 22 6 0 2.191487 7.121869 7.591936 23 6 0 1.766002 5.502241 9.344303 24 6 0 1.638471 6.848956 9.729028 25 6 0 1.271439 7.318930 11.074023 26 6 0 1.087519 6.426576 12.139290 27 6 0 0.738641 6.891998 13.397540 28 6 0 0.569115 8.267480 13.607048 29 6 0 0.752819 9.169277 12.548750 30 6 0 1.101094 8.693373 11.295469 31 6 0 0.208531 8.751650 14.903258 32 1 0 5.386024 7.880511 0.499296 33 1 0 4.813237 5.058815 3.509890 34 1 0 1.163155 6.319367 3.177394 35 1 0 -0.289619 10.011602 1.616969 36 1 0 2.550902 8.921257 6.593030 37 1 0 1.619759 4.619167 9.951733 38 1 0 1.218847 5.359185 11.999982 39 1 0 0.598417 6.196754 14.217761 40 1 0 0.621523 10.233092 12.713797 41 1 0 1.244371 9.382834 10.471229 42 1 0 4.654202 8.595585 4.973483 43 1 0 4.976283 6.932574 5.527161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088564 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811233 5.704973 5.639864 4.204129 4.794848 7 N 6.492998 5.423020 3.637248 4.008996 4.664696 8 N 5.283058 5.490802 3.725158 2.861196 3.645711 9 N 2.604140 7.645263 4.748279 4.206354 4.260710 10 N 9.347099 14.624477 11.591801 11.721013 11.640185 11 C 7.244649 5.529145 4.883251 4.602814 5.194110 12 C 5.538000 5.655176 4.998429 3.044341 3.761937 13 C 4.247177 5.835441 2.995877 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051264 2.348253 3.635346 2.791882 2.493199 17 C 6.337700 1.348677 4.094289 4.179107 3.824843 18 C 7.075731 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561607 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814844 2.875464 2.395538 2.693527 22 C 1.772495 6.664867 4.185681 2.866152 2.986674 23 C 1.683287 8.408784 6.604291 4.428970 4.369685 24 C 2.562544 8.546464 6.068890 4.898882 4.877909 25 C 3.992483 9.773102 7.075418 6.358699 6.313819 26 C 4.677351 10.845037 8.429293 7.301086 7.222734 27 C 6.056624 12.022415 9.445989 8.642474 8.556492 28 C 6.763737 12.233967 9.302678 9.136587 9.067899 29 C 6.318064 11.301481 8.099752 8.410631 8.370274 30 C 5.010551 10.044676 6.896058 7.027397 7.003094 31 C 8.187747 13.543251 10.547876 10.561443 10.485327 32 H 8.292374 5.824130 5.459588 5.620195 6.150597 33 H 4.970819 6.043352 5.590861 2.744228 3.456944 34 H 4.758394 2.556772 4.535619 2.447722 1.986687 35 H 8.069492 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179937 7.672265 5.200610 5.096943 38 H 4.386779 10.877743 8.813339 7.142479 7.049966 39 H 6.740729 12.875542 10.471329 9.423102 9.320798 40 H 7.154161 11.661128 8.233983 9.044454 9.016736 41 H 4.968169 9.379509 5.957607 6.602694 6.610331 42 H 4.912396 6.233858 2.330829 3.303512 4.067945 43 H 3.881970 6.730133 3.886204 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008153 6.936171 6.025384 0.000000 10 N 15.555558 14.364312 13.522575 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014474 15.525106 12 C 1.321002 2.207850 1.346924 6.788135 14.302506 13 C 3.595904 2.433352 1.441876 4.663364 12.100294 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654672 12.075204 16 C 4.499661 3.864037 3.573975 5.583921 12.924124 17 C 5.218713 4.490807 4.566164 6.621211 13.710175 18 C 5.917926 4.712023 5.055588 6.865793 13.692431 19 C 5.901292 4.252362 4.626298 6.160424 12.928831 20 C 5.221919 3.514928 3.597812 5.056225 12.135602 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738531 5.839173 4.842210 1.342773 8.902518 23 C 8.441595 7.957900 6.792312 2.305598 7.773701 24 C 8.859816 8.015611 6.988331 1.337372 6.858182 25 C 10.282543 9.325998 8.353012 2.437226 5.387185 26 C 11.269007 10.485613 9.432360 3.716277 4.831590 27 C 12.589712 11.710237 10.701638 4.858502 3.508416 28 C 13.005846 11.900979 11.008209 5.060233 2.592687 29 C 12.168487 10.898986 10.105301 4.217057 3.509934 30 C 10.799701 9.576658 8.754313 2.832168 4.831417 31 C 14.410158 13.253470 12.390939 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446202 33 H 2.151424 3.234423 2.133887 6.572883 13.986745 34 H 4.316103 4.223713 3.700200 5.788300 13.147931 35 H 6.750734 5.609908 6.064911 7.792928 14.367766 36 H 6.286642 4.767130 4.184306 2.555281 9.730617 37 H 9.153522 8.851918 7.634529 3.342279 7.711056 38 H 11.109012 10.540266 9.402358 4.075689 5.629973 39 H 13.381200 12.611088 11.554723 5.821314 3.491219 40 H 12.672816 11.249716 10.561434 4.855674 3.492985 41 H 10.215227 8.837880 8.121256 2.471430 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975106 43 H 3.976739 3.231238 2.076990 4.543248 11.802483 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329764 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365884 3.996361 3.598185 2.565708 1.398679 17 C 4.873927 5.004283 4.741138 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105644 5.599320 4.452219 3.868673 2.433193 20 C 4.557714 4.674465 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492324 1.479007 2.432197 22 C 6.833208 5.512213 3.559344 2.568562 3.622809 23 C 8.807820 7.152235 5.610021 4.727166 5.850009 24 C 9.018716 7.589872 5.664317 4.791261 5.769182 25 C 10.383823 9.014972 6.985008 6.162124 7.046487 26 C 11.484588 9.975027 8.100087 7.294005 8.253756 27 C 12.752924 11.299255 9.337425 8.555258 9.451502 28 C 13.025584 11.746192 9.600969 8.841502 9.606464 29 C 12.072738 10.950130 8.687050 7.940290 8.597586 30 C 10.729007 9.580701 7.345669 6.566498 7.266234 31 C 14.400055 13.154274 10.974039 10.236583 10.960991 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186199 34 H 4.510086 3.769735 3.836602 2.794786 2.180950 35 H 6.059677 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671433 37 H 9.628811 7.864693 6.519672 5.672652 6.812863 38 H 11.451440 9.804766 8.140938 7.338958 8.390584 39 H 13.615432 12.078749 10.215271 9.441010 10.381794 40 H 12.469111 11.495823 9.143084 8.436126 8.970899 41 H 10.032733 9.047137 6.716777 5.958868 6.533232 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499431 5.668288 6.090058 5.495142 4.297148 23 C 6.443198 7.635187 8.235443 7.801279 6.666259 24 C 6.553250 7.636428 8.005611 7.403471 6.311223 25 C 7.860224 8.854380 9.104697 8.441464 7.427978 26 C 8.978325 10.009231 10.353809 9.760584 8.737771 27 C 10.205545 11.173581 11.427891 10.790330 9.824645 28 C 10.446729 11.313355 11.397397 10.665451 9.782507 29 C 9.509898 10.312009 10.280995 9.477365 8.637393 30 C 8.183801 9.042997 9.079396 8.294401 7.385514 31 C 11.806987 12.625747 12.649024 11.897225 11.067117 32 H 5.022115 5.272444 5.523143 5.428468 5.117008 33 H 4.326235 5.477266 6.377111 6.268979 5.258829 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177649 3.378576 36 H 3.946862 4.857370 4.848421 3.904712 2.692648 37 H 7.301909 8.500500 9.179664 8.816044 7.695279 38 H 9.019727 10.119217 10.601659 10.097631 9.031249 39 H 11.084611 12.077056 12.392221 11.797601 10.820245 40 H 9.928246 10.632649 10.461616 9.593132 8.845372 41 H 7.522271 8.312660 8.234803 7.375756 6.507121 42 H 4.065629 5.020494 5.102967 4.185153 2.930852 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168301 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848598 10.014800 11.360899 33 H 4.654284 5.271895 6.597170 7.208427 8.652662 34 H 3.878828 4.603223 6.249951 6.590167 7.960377 35 H 6.020011 7.085667 9.179957 8.917700 9.956066 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944415 38 H 6.207291 4.846025 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958047 6.194994 5.919820 4.625517 3.406404 41 H 4.481407 3.781444 4.074441 2.669591 2.150301 42 H 2.694811 3.884985 6.083959 5.895808 7.091511 43 H 2.764605 3.471918 5.188673 5.366904 6.681527 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493220 13.745546 13.970166 12.973699 11.643828 33 H 9.498331 10.850278 11.413181 10.727716 9.359768 34 H 8.962857 10.244975 10.626651 9.803708 8.458303 35 H 11.201257 12.229927 12.146662 11.013629 9.866366 36 H 6.255072 7.328270 7.317879 6.226172 4.926135 37 H 2.887112 4.220867 5.270234 5.310328 4.321318 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293047 9.444500 9.556884 8.540175 7.252699 43 H 7.687572 8.938798 9.299982 8.493715 7.168742 31 32 33 34 35 31 C 0.000000 32 H 15.330996 0.000000 33 H 12.831570 4.165781 0.000000 34 H 12.013459 5.238512 3.875905 0.000000 35 H 13.355191 6.164711 7.358831 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602013 10.685022 7.203398 6.999346 10.109024 38 H 4.578052 12.489526 9.224508 8.874859 11.477257 39 H 2.673838 14.627116 11.563655 11.055482 13.195516 40 H 2.675626 13.320253 11.360261 10.322480 11.136374 41 H 4.595024 10.901822 8.938355 7.911477 9.008130 42 H 10.880661 4.589689 3.830945 4.538118 6.141063 43 H 10.674815 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610436 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550359 6.335742 4.961985 4.307489 0.000000 41 H 4.118314 4.806591 4.304358 4.960330 2.477900 42 H 2.674484 7.057104 8.464494 10.375956 8.880112 43 H 3.312613 6.016223 7.647960 9.758774 9.028016 41 42 43 41 H 0.000000 42 H 6.517049 0.000000 43 H 6.661437 1.782106 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): 0.3149040 0.0583592 0.0551951 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 2801.6001248150 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2904 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2485 1738. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 Conv=0.82D-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 -0.000000358 -0.000000048 -0.000000126 2 9 -0.000001384 0.000000871 0.000000631 3 9 0.000000180 -0.000000105 -0.000000088 4 8 -0.000000861 -0.000000057 -0.000000199 5 1 -0.000000965 0.000000176 0.000000028 6 7 -0.000001686 -0.000000547 -0.000000822 7 7 -0.000000932 -0.000000544 -0.000000637 8 7 -0.000000928 -0.000000508 -0.000000637 9 7 0.000000479 0.000000059 0.000000072 10 7 0.000002593 0.000000214 0.000000588 11 6 -0.000001392 -0.000000570 -0.000000751 12 6 -0.000001368 -0.000000535 -0.000000733 13 6 -0.000000515 -0.000000500 -0.000000568 14 6 -0.000000472 -0.000000116 -0.000000246 15 6 -0.000000568 0.000000169 0.000000036 16 6 -0.000000954 0.000000390 0.000000233 17 6 -0.000000967 0.000000691 0.000000442 18 6 -0.000000583 0.000000745 0.000000582 19 6 -0.000000291 0.000000103 0.000000286 20 6 -0.000000278 0.000000251 0.000000056 21 6 -0.000000020 -0.000000063 -0.000000131 22 6 0.000000037 -0.000000078 0.000000022 23 6 0.000000048 -0.000000003 0.000000046 24 6 0.000000489 -0.000000025 0.000000123 25 6 0.000000946 0.000000074 0.000000214 26 6 0.000000926 0.000000057 0.000000211 27 6 0.000001350 0.000000070 0.000000300 28 6 0.000001810 0.000000123 0.000000408 29 6 0.000001838 0.000000161 0.000000393 30 6 0.000001417 0.000000099 0.000000302 31 6 0.000002242 0.000000201 0.000000593 32 1 -0.000001496 -0.000000569 -0.000000772 33 1 -0.000001475 -0.000000553 -0.000000742 34 1 -0.000001236 0.000000406 0.000000195 35 1 -0.000000667 0.000000822 0.000000718 36 1 0.000000264 -0.000000055 -0.000000035 37 1 -0.000000022 0.000000008 0.000000019 38 1 0.000000641 0.000000033 0.000000133 39 1 0.000001392 0.000000107 0.000000322 40 1 0.000002121 0.000000175 0.000000494 41 1 0.000001362 0.000000095 0.000000305 42 1 -0.000000216 -0.000000554 -0.000000562 43 1 -0.000000501 -0.000000671 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000064 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 Trust test= 0.00D+00 RLast= 5.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00009 0.00391 0.00523 0.00651 0.00890 Eigenvalues --- 0.01156 0.01508 0.01541 0.01694 0.01772 Eigenvalues --- 0.01802 0.01860 0.01985 0.02057 0.02064 Eigenvalues --- 0.02115 0.02126 0.02134 0.02154 0.02172 Eigenvalues --- 0.02180 0.02200 0.02205 0.02231 0.02285 Eigenvalues --- 0.02373 0.02418 0.02478 0.02503 0.02531 Eigenvalues --- 0.02726 0.04109 0.04730 0.05020 0.05478 Eigenvalues --- 0.05874 0.06257 0.06667 0.07361 0.07520 Eigenvalues --- 0.07762 0.08461 0.09453 0.11534 0.12829 Eigenvalues --- 0.15245 0.15734 0.15864 0.15930 0.15977 Eigenvalues --- 0.16000 0.16007 0.16019 0.16043 0.16102 Eigenvalues --- 0.16237 0.16474 0.18937 0.21463 0.22040 Eigenvalues --- 0.22682 0.23003 0.23122 0.23662 0.23795 Eigenvalues --- 0.23949 0.24205 0.24268 0.24792 0.25055 Eigenvalues --- 0.25153 0.25353 0.25522 0.25829 0.26293 Eigenvalues --- 0.27543 0.28399 0.31968 0.33408 0.34382 Eigenvalues --- 0.34427 0.34722 0.34996 0.35240 0.35325 Eigenvalues --- 0.35360 0.35416 0.35450 0.35583 0.35830 Eigenvalues --- 0.35878 0.36049 0.36529 0.36709 0.39938 Eigenvalues --- 0.40544 0.40863 0.41385 0.41795 0.42398 Eigenvalues --- 0.43059 0.43987 0.44978 0.45603 0.45819 Eigenvalues --- 0.46597 0.46612 0.46805 0.47183 0.48926 Eigenvalues --- 0.49346 0.50789 0.51501 0.51958 0.52179 Eigenvalues --- 0.53632 0.54243 0.54329 0.56120 0.57483 Eigenvalues --- 0.59918 0.66196 1.26558 Eigenvalue 1 is 8.73D-05 Eigenvector: D81 D82 D79 D80 D66 1 -0.49722 -0.48629 -0.47956 -0.46863 -0.06215 D21 D77 D56 D64 D55 1 0.05949 -0.05743 -0.05533 -0.05347 -0.05216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.14948179D-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: 0.11279 0.88721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 -0.00000 -0.00000 -0.00000 3.34953 R2 3.18095 0.00000 0.00000 0.00000 0.00000 3.18095 R3 2.54863 -0.00000 -0.00000 -0.00000 -0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 -0.00000 -0.00000 -0.00000 -0.00000 2.66099 R7 2.56885 -0.00000 -0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 0.00000 0.00000 2.49613 R11 2.54532 -0.00000 0.00000 -0.00000 -0.00000 2.54532 R12 2.72475 -0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 -0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 -0.00000 0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 -0.00000 0.00000 -0.00000 2.04436 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 0.00000 -0.00000 -0.00000 -0.00000 2.92987 R19 2.05562 0.00000 0.00000 -0.00000 -0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.79492 0.00000 -0.00000 -0.00000 -0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 -0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 -0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 -0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 -0.00000 0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 0.00000 -0.00000 0.00000 2.05073 R33 2.65768 0.00000 -0.00000 0.00000 0.00000 2.65768 R34 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R35 2.78027 0.00000 0.00000 0.00000 0.00000 2.78027 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65044 0.00000 0.00000 0.00000 0.00000 2.65044 R38 2.61952 0.00000 -0.00000 -0.00000 -0.00000 2.61952 R39 2.04927 0.00000 -0.00000 0.00000 -0.00000 2.04927 R40 2.64871 0.00000 0.00000 -0.00000 -0.00000 2.64871 R41 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65032 0.00000 0.00000 -0.00000 -0.00000 2.65032 R43 2.70211 0.00000 0.00000 -0.00000 -0.00000 2.70211 R44 2.61745 0.00000 -0.00000 -0.00000 -0.00000 2.61745 R45 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 A1 1.55401 0.00000 0.00000 0.00000 0.00000 1.55401 A2 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A3 1.78765 0.00000 0.00000 -0.00000 -0.00000 1.78765 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 -0.00000 1.91555 A6 2.11316 -0.00000 -0.00000 -0.00000 -0.00000 2.11316 A7 2.25397 0.00000 -0.00000 0.00000 0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 0.00000 1.95791 A9 2.01046 -0.00000 -0.00000 -0.00000 -0.00000 2.01046 A10 2.15141 0.00000 0.00000 0.00000 0.00000 2.15141 A11 2.12129 -0.00000 -0.00000 0.00000 -0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 0.00000 0.00000 1.92545 A13 2.21614 0.00000 0.00000 -0.00000 -0.00000 2.21614 A14 2.14160 0.00000 0.00000 0.00000 0.00000 2.14160 A15 1.95781 -0.00000 -0.00000 -0.00000 -0.00000 1.95781 A16 1.87870 -0.00000 -0.00000 0.00000 0.00000 1.87870 A17 1.90755 0.00000 0.00000 0.00000 0.00000 1.90755 A18 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A19 1.88465 0.00000 -0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 -0.00000 -0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 0.00000 0.00000 0.00000 0.00000 1.83581 A22 1.95573 -0.00000 -0.00000 0.00000 0.00000 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3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D60 -0.05230 0.00000 -0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 0.00000 0.00000 0.05265 D62 -3.13871 -0.00000 -0.00000 0.00000 -0.00000 -3.13871 D63 -3.10965 -0.00000 -0.00000 -0.00000 -0.00000 -3.10965 D64 0.08322 -0.00000 0.00000 -0.00000 0.00000 0.08322 D65 0.08243 0.00000 0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 -0.00000 -0.00000 -0.00000 -0.00000 -0.03630 D68 3.05152 -0.00000 -0.00000 -0.00000 -0.00000 3.05152 D69 3.06432 0.00000 -0.00000 0.00000 0.00000 3.06432 D70 -0.03874 0.00000 -0.00000 0.00000 0.00000 -0.03874 D71 0.07762 -0.00000 0.00000 0.00000 0.00000 0.07762 D72 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D73 -3.06791 -0.00000 0.00000 0.00000 0.00000 -3.06791 D74 0.01495 -0.00000 0.00000 0.00000 0.00000 0.01495 D75 0.00359 0.00000 -0.00000 -0.00000 -0.00000 0.00359 D76 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D77 -3.13067 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0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D98 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00126 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D102 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D103 0.00036 -0.00000 -0.00000 0.00000 -0.00000 0.00036 D104 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D105 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.385909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190572 5.354166 7.722184 2 9 0 -0.344534 7.429221 1.436081 3 9 0 2.935137 10.161296 4.811865 4 8 0 2.705767 5.928616 5.037237 5 1 0 1.759433 5.737540 4.980963 6 7 0 5.192623 6.072530 1.650566 7 7 0 4.919231 8.139521 2.530341 8 7 0 4.746433 7.191436 3.479222 9 7 0 1.871143 7.726691 8.747189 10 7 0 -0.084947 9.145676 15.957154 11 6 0 5.184563 7.417924 1.456255 12 6 0 4.908879 5.969396 2.936607 13 6 0 4.399117 7.547561 4.832571 14 6 0 2.894343 7.321017 5.129449 15 6 0 2.003148 8.103145 4.109644 16 6 0 1.188484 7.401959 3.214677 17 6 0 0.434624 8.117154 2.295494 18 6 0 0.418931 9.513293 2.278941 19 6 0 1.253176 10.205694 3.141524 20 6 0 2.035441 9.495665 4.013359 21 6 0 2.541219 7.843405 6.467311 22 6 0 2.191489 7.121869 7.591937 23 6 0 1.766003 5.502240 9.344303 24 6 0 1.638472 6.848956 9.729028 25 6 0 1.271440 7.318930 11.074023 26 6 0 1.087516 6.426576 12.139289 27 6 0 0.738637 6.891999 13.397539 28 6 0 0.569114 8.267480 13.607047 29 6 0 0.752821 9.169278 12.548750 30 6 0 1.101097 8.693373 11.295469 31 6 0 0.208528 8.751650 14.903257 32 1 0 5.386022 7.880512 0.499294 33 1 0 4.813238 5.058815 3.509888 34 1 0 1.163155 6.319366 3.177396 35 1 0 -0.289621 10.011601 1.616972 36 1 0 2.550905 8.921256 6.593030 37 1 0 1.619760 4.619167 9.951733 38 1 0 1.218841 5.359185 11.999981 39 1 0 0.598410 6.196754 14.217760 40 1 0 0.621527 10.233092 12.713797 41 1 0 1.244376 9.382835 10.471229 42 1 0 4.654203 8.595585 4.973482 43 1 0 4.976285 6.932574 5.527160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811234 5.704974 5.639864 4.204129 4.794847 7 N 6.492998 5.423021 3.637247 4.008996 4.664696 8 N 5.283059 5.490802 3.725157 2.861196 3.645711 9 N 2.604140 7.645260 4.748279 4.206354 4.260710 10 N 9.347099 14.624472 11.591801 11.721013 11.640184 11 C 7.244650 5.529146 4.883250 4.602814 5.194110 12 C 5.538001 5.655176 4.998428 3.044341 3.761936 13 C 4.247178 5.835441 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866152 2.986674 23 C 1.683287 8.408781 6.604292 4.428970 4.369685 24 C 2.562544 8.546461 6.068890 4.898882 4.877909 25 C 3.992483 9.773099 7.075418 6.358699 6.313818 26 C 4.677351 10.845033 8.429293 7.301086 7.222733 27 C 6.056624 12.022410 9.445989 8.642474 8.556491 28 C 6.763737 12.233963 9.302678 9.136587 9.067898 29 C 6.318064 11.301477 8.099752 8.410631 8.370273 30 C 5.010551 10.044673 6.896058 7.027397 7.003094 31 C 8.187747 13.543246 10.547875 10.561443 10.485326 32 H 8.292375 5.824131 5.459586 5.620195 6.150597 33 H 4.970820 6.043353 5.590861 2.744228 3.456944 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069490 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179934 7.672265 5.200610 5.096942 38 H 4.386779 10.877738 8.813340 7.142480 7.049965 39 H 6.740729 12.875536 10.471329 9.423102 9.320797 40 H 7.154161 11.661126 8.233982 9.044454 9.016736 41 H 4.968169 9.379507 5.957606 6.602693 6.610331 42 H 4.912397 6.233858 2.330828 3.303512 4.067945 43 H 3.881972 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025385 0.000000 10 N 15.555559 14.364312 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014475 15.525107 12 C 1.321002 2.207850 1.346924 6.788136 14.302507 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654671 12.075202 16 C 4.499661 3.864038 3.573976 5.583919 12.924121 17 C 5.218713 4.490808 4.566164 6.621209 13.710170 18 C 5.917926 4.712023 5.055588 6.865791 13.692426 19 C 5.901291 4.252361 4.626298 6.160423 12.928828 20 C 5.221919 3.514928 3.597812 5.056224 12.135600 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441596 7.957901 6.792313 2.305598 7.773702 24 C 8.859817 8.015612 6.988332 1.337372 6.858182 25 C 10.282544 9.325999 8.353013 2.437226 5.387185 26 C 11.269009 10.485615 9.432362 3.716277 4.831590 27 C 12.589714 11.710238 10.701640 4.858502 3.508416 28 C 13.005848 11.900980 11.008211 5.060233 2.592687 29 C 12.168487 10.898986 10.105301 4.217057 3.509934 30 C 10.799701 9.576658 8.754313 2.832168 4.831417 31 C 14.410159 13.253470 12.390941 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446203 33 H 2.151424 3.234423 2.133887 6.572884 13.986747 34 H 4.316103 4.223713 3.700201 5.788299 13.147928 35 H 6.750734 5.609908 6.064911 7.792926 14.367760 36 H 6.286642 4.767130 4.184306 2.555281 9.730617 37 H 9.153523 8.851919 7.634530 3.342279 7.711056 38 H 11.109014 10.540268 9.402361 4.075690 5.629973 39 H 13.381202 12.611090 11.554725 5.821315 3.491219 40 H 12.672816 11.249715 10.561434 4.855674 3.492985 41 H 10.215227 8.837879 8.121255 2.471430 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975108 43 H 3.976739 3.231238 2.076991 4.543249 11.802486 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365885 3.996361 3.598186 2.565708 1.398679 17 C 4.873927 5.004283 4.741139 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105643 5.599319 4.452219 3.868673 2.433193 20 C 4.557714 4.674464 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559344 2.568562 3.622808 23 C 8.807821 7.152236 5.610022 4.727166 5.850009 24 C 9.018717 7.589873 5.664318 4.791261 5.769182 25 C 10.383823 9.014974 6.985009 6.162124 7.046486 26 C 11.484589 9.975029 8.100089 7.294005 8.253755 27 C 12.752926 11.299258 9.337427 8.555258 9.451500 28 C 13.025585 11.746193 9.600970 8.841502 9.606463 29 C 12.072738 10.950130 8.687050 7.940290 8.597585 30 C 10.729007 9.580701 7.345670 6.566498 7.266233 31 C 14.400056 13.154275 10.974041 10.236583 10.960990 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186198 34 H 4.510087 3.769736 3.836602 2.794786 2.180950 35 H 6.059677 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671432 37 H 9.628812 7.864695 6.519673 5.672652 6.812863 38 H 11.451442 9.804769 8.140941 7.338958 8.390583 39 H 13.615434 12.078752 10.215273 9.441010 10.381793 40 H 12.469111 11.495823 9.143084 8.436125 8.970898 41 H 10.032732 9.047137 6.716776 5.958867 6.533231 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499430 5.668286 6.090057 5.495141 4.297147 23 C 6.443196 7.635185 8.235441 7.801278 6.666259 24 C 6.553248 7.636426 8.005608 7.403469 6.311222 25 C 7.860222 8.854377 9.104694 8.441462 7.427977 26 C 8.978322 10.009227 10.353806 9.760582 8.737769 27 C 10.205542 11.173577 11.427887 10.790328 9.824643 28 C 10.446726 11.313351 11.397394 10.665448 9.782505 29 C 9.509896 10.312006 10.280992 9.477363 8.637392 30 C 8.183799 9.042995 9.079393 8.294399 7.385512 31 C 11.806984 12.625743 12.649020 11.897222 11.067115 32 H 5.022115 5.272445 5.523144 5.428468 5.117007 33 H 4.326236 5.477266 6.377111 6.268978 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857370 4.848420 3.904712 2.692648 37 H 7.301908 8.500498 9.179662 8.816043 7.695279 38 H 9.019724 10.119213 10.601655 10.097628 9.031248 39 H 11.084608 12.077052 12.392216 11.797598 10.820243 40 H 9.928244 10.632646 10.461614 9.593130 8.845370 41 H 7.522269 8.312659 8.234802 7.375755 6.507120 42 H 4.065630 5.020494 5.102967 4.185153 2.930852 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168300 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848599 10.014800 11.360900 33 H 4.654285 5.271896 6.597172 7.208429 8.652664 34 H 3.878827 4.603222 6.249950 6.590165 7.960375 35 H 6.020010 7.085666 9.179955 8.917697 9.956063 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944416 38 H 6.207292 4.846025 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958046 6.194993 5.919820 4.625517 3.406404 41 H 4.481407 3.781443 4.074441 2.669591 2.150301 42 H 2.694811 3.884985 6.083960 5.895809 7.091512 43 H 2.764605 3.471920 5.188675 5.366906 6.681529 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493221 13.745547 13.970166 12.973698 11.643827 33 H 9.498334 10.850281 11.413183 10.727717 9.359769 34 H 8.962854 10.244972 10.626649 9.803706 8.458302 35 H 11.201253 12.229922 12.146657 11.013626 9.866363 36 H 6.255072 7.328270 7.317879 6.226172 4.926135 37 H 2.887112 4.220867 5.270234 5.310328 4.321318 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293049 9.444502 9.556885 8.540175 7.252699 43 H 7.687575 8.938802 9.299984 8.493716 7.168743 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831572 4.165781 0.000000 34 H 12.013457 5.238512 3.875906 0.000000 35 H 13.355186 6.164711 7.358831 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602013 10.685023 7.203400 6.999344 10.109022 38 H 4.578052 12.489528 9.224511 8.874856 11.477252 39 H 2.673838 14.627118 11.563659 11.055479 13.195511 40 H 2.675626 13.320253 11.360261 10.322479 11.136371 41 H 4.595024 10.901821 8.938355 7.911476 9.008128 42 H 10.880662 4.589689 3.830945 4.538118 6.141063 43 H 10.674818 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610437 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550359 6.335742 4.961985 4.307489 0.000000 41 H 4.118313 4.806591 4.304358 4.960329 2.477900 42 H 2.674484 7.057106 8.464496 10.375959 8.880112 43 H 3.312613 6.016225 7.647964 9.758778 9.028017 41 42 43 41 H 0.000000 42 H 6.517048 0.000000 43 H 6.661437 1.782106 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): 0.3149040 0.0583592 0.0551952 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 2801.6001539421 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1978 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2446 2204. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 4 cycles NFock= 4 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 -0.000000377 -0.000000038 -0.000000091 2 9 -0.000001376 0.000000860 0.000000601 3 9 0.000000158 -0.000000106 -0.000000074 4 8 -0.000000879 -0.000000071 -0.000000201 5 1 -0.000000948 0.000000181 0.000000024 6 7 -0.000001666 -0.000000559 -0.000000805 7 7 -0.000000930 -0.000000536 -0.000000651 8 7 -0.000000936 -0.000000520 -0.000000648 9 7 0.000000486 0.000000003 0.000000069 10 7 0.000002610 0.000000211 0.000000609 11 6 -0.000001373 -0.000000556 -0.000000744 12 6 -0.000001391 -0.000000544 -0.000000731 13 6 -0.000000521 -0.000000497 -0.000000549 14 6 -0.000000507 -0.000000091 -0.000000197 15 6 -0.000000546 0.000000130 0.000000069 16 6 -0.000000946 0.000000403 0.000000233 17 6 -0.000000992 0.000000641 0.000000444 18 6 -0.000000630 0.000000634 0.000000504 19 6 -0.000000256 0.000000377 0.000000323 20 6 -0.000000233 0.000000149 0.000000096 21 6 -0.000000043 -0.000000085 -0.000000090 22 6 0.000000044 -0.000000034 -0.000000015 23 6 0.000000061 0.000000003 0.000000004 24 6 0.000000496 0.000000016 0.000000107 25 6 0.000000946 0.000000066 0.000000208 26 6 0.000000984 0.000000063 0.000000215 27 6 0.000001409 0.000000106 0.000000322 28 6 0.000001809 0.000000133 0.000000419 29 6 0.000001777 0.000000139 0.000000404 30 6 0.000001348 0.000000094 0.000000294 31 6 0.000002244 0.000000186 0.000000534 32 1 -0.000001489 -0.000000570 -0.000000773 33 1 -0.000001479 -0.000000545 -0.000000745 34 1 -0.000001238 0.000000406 0.000000194 35 1 -0.000000670 0.000000838 0.000000698 36 1 0.000000264 -0.000000083 -0.000000040 37 1 -0.000000018 0.000000018 0.000000015 38 1 0.000000674 0.000000038 0.000000140 39 1 0.000001430 0.000000108 0.000000326 40 1 0.000002093 0.000000165 0.000000483 41 1 0.000001327 0.000000092 0.000000297 42 1 -0.000000212 -0.000000560 -0.000000567 43 1 -0.000000505 -0.000000666 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= -5.55D-11 DEPred=-3.39D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 5.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00010 0.00339 0.00511 0.00552 0.00833 Eigenvalues --- 0.01176 0.01480 0.01537 0.01680 0.01793 Eigenvalues --- 0.01825 0.01867 0.01993 0.02031 0.02065 Eigenvalues --- 0.02077 0.02123 0.02131 0.02145 0.02173 Eigenvalues --- 0.02181 0.02184 0.02202 0.02212 0.02256 Eigenvalues --- 0.02370 0.02404 0.02413 0.02489 0.02511 Eigenvalues --- 0.02585 0.04093 0.04758 0.04928 0.05463 Eigenvalues --- 0.05739 0.06279 0.06635 0.07084 0.07354 Eigenvalues --- 0.07557 0.08460 0.09395 0.10820 0.12605 Eigenvalues --- 0.14168 0.15705 0.15863 0.15909 0.15964 Eigenvalues --- 0.15996 0.16006 0.16010 0.16044 0.16090 Eigenvalues --- 0.16225 0.16401 0.18675 0.21310 0.22008 Eigenvalues --- 0.22648 0.22788 0.23066 0.23643 0.23787 Eigenvalues --- 0.23998 0.24183 0.24223 0.24759 0.25065 Eigenvalues --- 0.25127 0.25343 0.25495 0.25810 0.26169 Eigenvalues --- 0.27502 0.28388 0.31822 0.32930 0.34353 Eigenvalues --- 0.34388 0.34751 0.34995 0.35243 0.35325 Eigenvalues --- 0.35358 0.35397 0.35450 0.35577 0.35825 Eigenvalues --- 0.35869 0.35989 0.36437 0.36771 0.39820 Eigenvalues --- 0.40480 0.40851 0.41343 0.41845 0.42341 Eigenvalues --- 0.42723 0.43419 0.44812 0.45544 0.45818 Eigenvalues --- 0.46514 0.46562 0.46836 0.47310 0.48761 Eigenvalues --- 0.49365 0.50367 0.51517 0.52013 0.52240 Eigenvalues --- 0.53589 0.54198 0.54264 0.56109 0.57277 Eigenvalues --- 0.59785 0.65823 1.26433 Eigenvalue 1 is 9.55D-05 Eigenvector: D81 D82 D79 D80 D7 1 -0.51098 -0.49469 -0.48752 -0.47123 0.05312 D5 D86 D77 D6 D93 1 0.05033 -0.05007 -0.04976 0.04859 0.04181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.62891494D-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: 0.92382 0.07618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 -0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 -0.00000 -0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 -0.00000 0.00000 0.00000 2.59803 R5 1.82750 0.00000 -0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 -0.00000 0.00000 -0.00000 -0.00000 2.56885 R8 2.49633 0.00000 -0.00000 0.00000 0.00000 2.49633 R9 2.55575 -0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 -0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 -0.00000 0.00000 -0.00000 -0.00000 2.53747 R14 2.52727 0.00000 -0.00000 0.00000 0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 -0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 0.00000 0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 -0.00000 -0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R32 2.05073 0.00000 -0.00000 0.00000 0.00000 2.05073 R33 2.65768 0.00000 -0.00000 0.00000 0.00000 2.65768 R34 2.04421 0.00000 -0.00000 0.00000 0.00000 2.04421 R35 2.78027 -0.00000 -0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 0.00000 -0.00000 0.00000 0.00000 2.64893 R37 2.65044 -0.00000 -0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 A1 1.55401 0.00000 -0.00000 0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 -0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 0.00000 -0.00000 0.00000 0.00000 1.78566 A5 1.91555 -0.00000 0.00000 -0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 -0.00000 0.00000 2.11316 A7 2.25397 -0.00000 -0.00000 0.00000 -0.00000 2.25397 A8 1.95791 -0.00000 -0.00000 0.00000 0.00000 1.95791 A9 2.01046 -0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 -0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 -0.00000 -0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 -0.00000 -0.00000 -0.00000 1.87870 A17 1.90755 -0.00000 -0.00000 0.00000 0.00000 1.90755 A18 1.92151 0.00000 -0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 -0.00000 -0.00000 1.88465 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 -0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 0.00000 -0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 0.00000 -0.00000 -0.00000 -0.00000 1.95683 A24 1.93384 -0.00000 -0.00000 0.00000 0.00000 1.93384 A25 1.93192 -0.00000 -0.00000 -0.00000 -0.00000 1.93192 A26 1.85163 0.00000 0.00000 0.00000 0.00000 1.85163 A27 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A28 2.13006 -0.00000 0.00000 -0.00000 -0.00000 2.13006 A29 2.05934 -0.00000 -0.00000 -0.00000 -0.00000 2.05934 A30 2.07373 -0.00000 0.00000 0.00000 0.00000 2.07373 A31 2.13710 0.00000 -0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 -0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 -0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 0.00000 -0.00000 0.00000 0.00000 2.12870 A36 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A37 2.06181 -0.00000 -0.00000 0.00000 0.00000 2.06181 A38 2.14238 0.00000 -0.00000 0.00000 0.00000 2.14238 A39 2.07272 0.00000 -0.00000 0.00000 0.00000 2.07272 A40 2.04649 -0.00000 -0.00000 0.00000 0.00000 2.04649 A41 2.08570 -0.00000 -0.00000 0.00000 0.00000 2.08570 A42 2.15039 0.00000 0.00000 -0.00000 -0.00000 2.15039 A43 2.22999 0.00000 -0.00000 0.00000 0.00000 2.22999 A44 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 A45 2.01174 -0.00000 0.00000 -0.00000 -0.00000 2.01174 A46 1.96694 0.00000 -0.00000 -0.00000 -0.00000 1.96694 A47 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 A48 2.12426 0.00000 0.00000 0.00000 0.00000 2.12426 A49 1.95058 0.00000 0.00000 0.00000 0.00000 1.95058 A50 2.09834 0.00000 0.00000 0.00000 0.00000 2.09834 A51 2.23424 -0.00000 -0.00000 -0.00000 -0.00000 2.23424 A52 1.99529 -0.00000 -0.00000 -0.00000 -0.00000 1.99529 A53 2.10006 0.00000 0.00000 -0.00000 -0.00000 2.10006 A54 2.18779 0.00000 -0.00000 0.00000 0.00000 2.18779 A55 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A56 2.08022 0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08050 0.00000 0.00000 0.00000 0.00000 2.08050 A58 2.10493 0.00000 -0.00000 -0.00000 -0.00000 2.10493 A59 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A60 2.06868 0.00000 0.00000 0.00000 0.00000 2.06868 A61 2.08933 0.00000 -0.00000 0.00000 0.00000 2.08933 A62 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A63 2.09497 0.00000 -0.00000 0.00000 0.00000 2.09497 A64 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A65 2.09242 0.00000 -0.00000 0.00000 0.00000 2.09242 A66 2.09364 0.00000 -0.00000 -0.00000 -0.00000 2.09364 A67 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A68 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A69 2.10038 -0.00000 0.00000 -0.00000 0.00000 2.10038 A70 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A71 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09747 0.00000 -0.00000 0.00000 0.00000 2.09747 A73 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00677 -0.00000 -0.00000 -0.00000 -0.00000 -0.00677 D2 3.08067 -0.00000 -0.00000 -0.00000 -0.00000 3.08067 D3 0.00177 0.00000 -0.00000 -0.00000 -0.00000 0.00177 D4 3.13667 0.00000 -0.00000 0.00000 0.00000 3.13667 D5 -2.88438 -0.00000 -0.00000 -0.00000 -0.00000 -2.88438 D6 -0.78191 -0.00000 -0.00000 -0.00000 -0.00000 -0.78191 D7 1.29805 0.00000 -0.00000 -0.00000 -0.00000 1.29805 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 0.00000 0.00000 3.13610 D10 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D11 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D12 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11434 -0.00000 -0.00000 -0.00000 -0.00000 -3.11434 D14 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D15 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13791 0.00000 -0.00000 0.00000 0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 -0.00000 -0.00000 -0.03059 D20 1.78161 0.00000 0.00000 -0.00000 -0.00000 1.78161 D21 -0.33478 -0.00000 0.00000 -0.00000 -0.00000 -0.33478 D22 -2.41190 0.00000 0.00000 -0.00000 -0.00000 -2.41190 D23 -1.32232 0.00000 -0.00000 -0.00000 -0.00000 -1.32232 D24 2.84447 -0.00000 -0.00000 -0.00000 -0.00000 2.84447 D25 0.76735 0.00000 -0.00000 -0.00000 -0.00000 0.76735 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07971 0.00000 0.00000 0.00000 0.00000 -3.07971 D28 -0.00885 -0.00000 -0.00000 -0.00000 -0.00000 -0.00885 D29 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D30 1.14113 -0.00000 -0.00000 0.00000 -0.00000 1.14113 D31 -0.97570 -0.00000 -0.00000 0.00000 0.00000 -0.97570 D32 -3.02494 -0.00000 -0.00000 -0.00000 -0.00000 -3.02494 D33 -3.05045 0.00000 -0.00000 0.00000 -0.00000 -3.05045 D34 1.11590 0.00000 -0.00000 0.00000 0.00000 1.11590 D35 -0.93334 -0.00000 -0.00000 -0.00000 -0.00000 -0.93334 D36 -0.96186 0.00000 -0.00000 -0.00000 -0.00000 -0.96186 D37 -3.07869 -0.00000 -0.00000 0.00000 0.00000 -3.07869 D38 1.15525 -0.00000 -0.00000 -0.00000 -0.00000 1.15525 D39 -0.04213 -0.00000 -0.00000 -0.00000 -0.00000 -0.04213 D40 -3.12979 0.00000 -0.00000 -0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 -0.00000 -0.00000 -0.00000 2.00241 D42 -1.08526 -0.00000 -0.00000 -0.00000 -0.00000 -1.08526 D43 -2.18297 -0.00000 -0.00000 -0.00000 -0.00000 -2.18297 D44 1.01255 -0.00000 -0.00000 -0.00000 -0.00000 1.01255 D45 0.11162 0.00000 0.00000 0.00000 0.00000 0.11162 D46 -3.02599 -0.00000 0.00000 0.00000 0.00000 -3.02599 D47 -1.93236 0.00000 0.00000 0.00000 0.00000 -1.93236 D48 1.21322 0.00000 0.00000 0.00000 0.00000 1.21322 D49 2.25176 0.00000 0.00000 0.00000 0.00000 2.25176 D50 -0.88584 0.00000 0.00000 0.00000 0.00000 -0.88584 D51 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D52 -0.02720 0.00000 0.00000 0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 -0.00000 -0.00000 -0.00000 -0.02158 D54 3.06263 0.00000 0.00000 0.00000 0.00000 3.06263 D55 0.05296 -0.00000 -0.00000 0.00000 0.00000 0.05296 D56 -3.12636 -0.00000 -0.00000 0.00000 0.00000 -3.12636 D57 -3.03569 -0.00000 -0.00000 0.00000 0.00000 -3.03569 D58 0.06818 -0.00000 0.00000 0.00000 0.00000 0.06818 D59 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 -0.00000 -0.00000 -0.05230 D61 0.05265 -0.00000 -0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 0.00000 0.00000 -0.00000 -0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 -0.00000 0.00000 0.00000 0.08323 D65 0.08243 -0.00000 -0.00000 0.00000 0.00000 0.08243 D66 -3.00788 0.00000 -0.00000 0.00000 0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 0.00000 0.00000 -0.00000 0.00000 3.05152 D69 3.06432 -0.00000 -0.00000 -0.00000 -0.00000 3.06432 D70 -0.03874 -0.00000 -0.00000 -0.00000 -0.00000 -0.03874 D71 0.07762 0.00000 -0.00000 -0.00000 -0.00000 0.07762 D72 -3.12271 -0.00000 -0.00000 -0.00000 -0.00000 -3.12271 D73 -3.06791 0.00000 -0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 -0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13067 -0.00000 0.00000 -0.00000 -0.00000 -3.13067 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08467 0.00000 0.00000 0.00000 0.00000 -3.08467 D80 0.05723 0.00000 0.00000 -0.00000 0.00000 0.05723 D81 0.06743 0.00000 0.00000 -0.00000 0.00000 0.06743 D82 -3.07385 0.00000 0.00000 -0.00000 0.00000 -3.07385 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 -0.00000 -0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 -0.00000 0.00000 0.00000 -0.00218 D90 3.14069 0.00000 -0.00000 -0.00000 -0.00000 3.14069 D91 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 -0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D103 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.357496D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6833 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3487 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3748 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4081 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3469 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4419 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3374 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5504 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.564 -DE/DX = 0.0 ! ! R22 R(14,21) 1.479 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4064 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4713 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4026 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0381 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2829 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4246 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3108 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7529 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0753 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1431 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1797 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1907 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2669 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.541 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3201 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9753 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7045 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1741 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6414 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2944 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0945 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9824 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6372 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1842 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0549 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1181 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8011 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.691 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0904 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8961 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0432 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9913 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8163 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4469 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6573 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2401 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7334 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9655 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0489 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1328 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7493 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7584 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2555 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5016 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.2081 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7689 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9666 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2642 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6975 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5174 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7109 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7602 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2258 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0127 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3217 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3248 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3511 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6085 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1877 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2038 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6034 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8694 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5266 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7099 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.257 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.033 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1567 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8867 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9567 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6553 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0019 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3428 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6708 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1528 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1764 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0168 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3878 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5092 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1012 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7182 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2631 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8003 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.3728 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1208 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6851 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2541 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.853 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2167 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4386 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0584 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5142 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3125 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7892 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3488 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7528 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0788 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1817 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1919 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7634 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9762 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9659 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5767 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4546 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5071 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.968 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3821 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9037 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3166 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.778 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9361 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4767 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1104 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3962 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.191 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4136 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3239 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7295 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1808 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0749 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0148 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3952 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3763 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.7163 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5122 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.0165 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.755 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2706 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5585 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2364 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4757 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0343 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.127 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9323 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9064 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8548 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9966 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0166 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8347 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1701 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7684 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7228 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3387 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0796 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8392 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5727 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2197 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4471 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9182 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7781 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8566 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2057 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6353 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3742 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0553 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7387 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2793 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8636 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1185 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8445 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4349 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1375 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5831 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8579 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0695 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1246 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.948 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0464 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9596 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6806 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2326 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0593 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9653 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8542 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1213 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.072 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.967 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9525 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0085 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0208 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9474 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9401 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190572 5.354166 7.722184 2 9 0 -0.344534 7.429221 1.436081 3 9 0 2.935137 10.161296 4.811865 4 8 0 2.705767 5.928616 5.037237 5 1 0 1.759433 5.737540 4.980963 6 7 0 5.192623 6.072530 1.650566 7 7 0 4.919231 8.139521 2.530341 8 7 0 4.746433 7.191436 3.479222 9 7 0 1.871143 7.726691 8.747189 10 7 0 -0.084947 9.145676 15.957154 11 6 0 5.184563 7.417924 1.456255 12 6 0 4.908879 5.969396 2.936607 13 6 0 4.399117 7.547561 4.832571 14 6 0 2.894343 7.321017 5.129449 15 6 0 2.003148 8.103145 4.109644 16 6 0 1.188484 7.401959 3.214677 17 6 0 0.434624 8.117154 2.295494 18 6 0 0.418931 9.513293 2.278941 19 6 0 1.253176 10.205694 3.141524 20 6 0 2.035441 9.495665 4.013359 21 6 0 2.541219 7.843405 6.467311 22 6 0 2.191489 7.121869 7.591937 23 6 0 1.766003 5.502240 9.344303 24 6 0 1.638472 6.848956 9.729028 25 6 0 1.271440 7.318930 11.074023 26 6 0 1.087516 6.426576 12.139289 27 6 0 0.738637 6.891999 13.397539 28 6 0 0.569114 8.267480 13.607047 29 6 0 0.752821 9.169278 12.548750 30 6 0 1.101097 8.693373 11.295469 31 6 0 0.208528 8.751650 14.903257 32 1 0 5.386022 7.880512 0.499294 33 1 0 4.813238 5.058815 3.509888 34 1 0 1.163155 6.319366 3.177396 35 1 0 -0.289621 10.011601 1.616972 36 1 0 2.550905 8.921256 6.593030 37 1 0 1.619760 4.619167 9.951733 38 1 0 1.218841 5.359185 11.999981 39 1 0 0.598410 6.196754 14.217760 40 1 0 0.621527 10.233092 12.713797 41 1 0 1.244376 9.382835 10.471229 42 1 0 4.654203 8.595585 4.973482 43 1 0 4.976285 6.932574 5.527160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811234 5.704974 5.639864 4.204129 4.794847 7 N 6.492998 5.423021 3.637247 4.008996 4.664696 8 N 5.283059 5.490802 3.725157 2.861196 3.645711 9 N 2.604140 7.645260 4.748279 4.206354 4.260710 10 N 9.347099 14.624472 11.591801 11.721013 11.640184 11 C 7.244650 5.529146 4.883250 4.602814 5.194110 12 C 5.538001 5.655176 4.998428 3.044341 3.761936 13 C 4.247178 5.835441 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866152 2.986674 23 C 1.683287 8.408781 6.604292 4.428970 4.369685 24 C 2.562544 8.546461 6.068890 4.898882 4.877909 25 C 3.992483 9.773099 7.075418 6.358699 6.313818 26 C 4.677351 10.845033 8.429293 7.301086 7.222733 27 C 6.056624 12.022410 9.445989 8.642474 8.556491 28 C 6.763737 12.233963 9.302678 9.136587 9.067898 29 C 6.318064 11.301477 8.099752 8.410631 8.370273 30 C 5.010551 10.044673 6.896058 7.027397 7.003094 31 C 8.187747 13.543246 10.547875 10.561443 10.485326 32 H 8.292375 5.824131 5.459586 5.620195 6.150597 33 H 4.970820 6.043353 5.590861 2.744228 3.456944 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069490 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179934 7.672265 5.200610 5.096942 38 H 4.386779 10.877738 8.813340 7.142480 7.049965 39 H 6.740729 12.875536 10.471329 9.423102 9.320797 40 H 7.154161 11.661126 8.233982 9.044454 9.016736 41 H 4.968169 9.379507 5.957606 6.602693 6.610331 42 H 4.912397 6.233858 2.330828 3.303512 4.067945 43 H 3.881972 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025385 0.000000 10 N 15.555559 14.364312 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014475 15.525107 12 C 1.321002 2.207850 1.346924 6.788136 14.302507 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654671 12.075202 16 C 4.499661 3.864038 3.573976 5.583919 12.924121 17 C 5.218713 4.490808 4.566164 6.621209 13.710170 18 C 5.917926 4.712023 5.055588 6.865791 13.692426 19 C 5.901291 4.252361 4.626298 6.160423 12.928828 20 C 5.221919 3.514928 3.597812 5.056224 12.135600 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441596 7.957901 6.792313 2.305598 7.773702 24 C 8.859817 8.015612 6.988332 1.337372 6.858182 25 C 10.282544 9.325999 8.353013 2.437226 5.387185 26 C 11.269009 10.485615 9.432362 3.716277 4.831590 27 C 12.589714 11.710238 10.701640 4.858502 3.508416 28 C 13.005848 11.900980 11.008211 5.060233 2.592687 29 C 12.168487 10.898986 10.105301 4.217057 3.509934 30 C 10.799701 9.576658 8.754313 2.832168 4.831417 31 C 14.410159 13.253470 12.390941 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446203 33 H 2.151424 3.234423 2.133887 6.572884 13.986747 34 H 4.316103 4.223713 3.700201 5.788299 13.147928 35 H 6.750734 5.609908 6.064911 7.792926 14.367760 36 H 6.286642 4.767130 4.184306 2.555281 9.730617 37 H 9.153523 8.851919 7.634530 3.342279 7.711056 38 H 11.109014 10.540268 9.402361 4.075690 5.629973 39 H 13.381202 12.611090 11.554725 5.821315 3.491219 40 H 12.672816 11.249715 10.561434 4.855674 3.492985 41 H 10.215227 8.837879 8.121255 2.471430 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975108 43 H 3.976739 3.231238 2.076991 4.543249 11.802486 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365885 3.996361 3.598186 2.565708 1.398679 17 C 4.873927 5.004283 4.741139 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105643 5.599319 4.452219 3.868673 2.433193 20 C 4.557714 4.674464 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559344 2.568562 3.622808 23 C 8.807821 7.152236 5.610022 4.727166 5.850009 24 C 9.018717 7.589873 5.664318 4.791261 5.769182 25 C 10.383823 9.014974 6.985009 6.162124 7.046486 26 C 11.484589 9.975029 8.100089 7.294005 8.253755 27 C 12.752926 11.299258 9.337427 8.555258 9.451500 28 C 13.025585 11.746193 9.600970 8.841502 9.606463 29 C 12.072738 10.950130 8.687050 7.940290 8.597585 30 C 10.729007 9.580701 7.345670 6.566498 7.266233 31 C 14.400056 13.154275 10.974041 10.236583 10.960990 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186198 34 H 4.510087 3.769736 3.836602 2.794786 2.180950 35 H 6.059677 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671432 37 H 9.628812 7.864695 6.519673 5.672652 6.812863 38 H 11.451442 9.804769 8.140941 7.338958 8.390583 39 H 13.615434 12.078752 10.215273 9.441010 10.381793 40 H 12.469111 11.495823 9.143084 8.436125 8.970898 41 H 10.032732 9.047137 6.716776 5.958867 6.533231 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499430 5.668286 6.090057 5.495141 4.297147 23 C 6.443196 7.635185 8.235441 7.801278 6.666259 24 C 6.553248 7.636426 8.005608 7.403469 6.311222 25 C 7.860222 8.854377 9.104694 8.441462 7.427977 26 C 8.978322 10.009227 10.353806 9.760582 8.737769 27 C 10.205542 11.173577 11.427887 10.790328 9.824643 28 C 10.446726 11.313351 11.397394 10.665448 9.782505 29 C 9.509896 10.312006 10.280992 9.477363 8.637392 30 C 8.183799 9.042995 9.079393 8.294399 7.385512 31 C 11.806984 12.625743 12.649020 11.897222 11.067115 32 H 5.022115 5.272445 5.523144 5.428468 5.117007 33 H 4.326236 5.477266 6.377111 6.268978 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857370 4.848420 3.904712 2.692648 37 H 7.301908 8.500498 9.179662 8.816043 7.695279 38 H 9.019724 10.119213 10.601655 10.097628 9.031248 39 H 11.084608 12.077052 12.392216 11.797598 10.820243 40 H 9.928244 10.632646 10.461614 9.593130 8.845370 41 H 7.522269 8.312659 8.234802 7.375755 6.507120 42 H 4.065630 5.020494 5.102967 4.185153 2.930852 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168300 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848599 10.014800 11.360900 33 H 4.654285 5.271896 6.597172 7.208429 8.652664 34 H 3.878827 4.603222 6.249950 6.590165 7.960375 35 H 6.020010 7.085666 9.179955 8.917697 9.956063 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944416 38 H 6.207292 4.846025 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958046 6.194993 5.919820 4.625517 3.406404 41 H 4.481407 3.781443 4.074441 2.669591 2.150301 42 H 2.694811 3.884985 6.083960 5.895809 7.091512 43 H 2.764605 3.471920 5.188675 5.366906 6.681529 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493221 13.745547 13.970166 12.973698 11.643827 33 H 9.498334 10.850281 11.413183 10.727717 9.359769 34 H 8.962854 10.244972 10.626649 9.803706 8.458302 35 H 11.201253 12.229922 12.146657 11.013626 9.866363 36 H 6.255072 7.328270 7.317879 6.226172 4.926135 37 H 2.887112 4.220867 5.270234 5.310328 4.321318 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293049 9.444502 9.556885 8.540175 7.252699 43 H 7.687575 8.938802 9.299984 8.493716 7.168743 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831572 4.165781 0.000000 34 H 12.013457 5.238512 3.875906 0.000000 35 H 13.355186 6.164711 7.358831 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602013 10.685023 7.203400 6.999344 10.109022 38 H 4.578052 12.489528 9.224511 8.874856 11.477252 39 H 2.673838 14.627118 11.563659 11.055479 13.195511 40 H 2.675626 13.320253 11.360261 10.322479 11.136371 41 H 4.595024 10.901821 8.938355 7.911476 9.008128 42 H 10.880662 4.589689 3.830945 4.538118 6.141063 43 H 10.674818 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610437 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550359 6.335742 4.961985 4.307489 0.000000 41 H 4.118313 4.806591 4.304358 4.960329 2.477900 42 H 2.674484 7.057106 8.464496 10.375959 8.880112 43 H 3.312613 6.016225 7.647964 9.758778 9.028017 41 42 43 41 H 0.000000 42 H 6.517048 0.000000 43 H 6.661437 1.782106 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): 0.3149040 0.0583592 0.0551952 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04395 -24.75492 -24.75070 -19.23576 -14.46919 Alpha occ. eigenvalues -- -14.41052 -14.40028 -14.38411 -14.36870 -10.32648 Alpha occ. eigenvalues -- -10.31569 -10.29738 -10.29610 -10.29402 -10.28942 Alpha occ. eigenvalues -- -10.28265 -10.28110 -10.27578 -10.27326 -10.26923 Alpha occ. eigenvalues -- -10.26117 -10.26063 -10.25179 -10.24910 -10.24833 Alpha occ. eigenvalues -- -10.24514 -10.24056 -10.22807 -10.21915 -10.19290 Alpha occ. eigenvalues -- -8.05911 -6.00529 -6.00156 -5.99979 -1.24142 Alpha occ. eigenvalues -- -1.23074 -1.11228 -1.09492 -1.02601 -0.93914 Alpha occ. eigenvalues -- -0.93423 -0.90840 -0.88843 -0.87094 -0.86044 Alpha occ. eigenvalues -- -0.85672 -0.82661 -0.79346 -0.79228 -0.76493 Alpha occ. eigenvalues -- -0.75490 -0.73800 -0.68913 -0.67822 -0.65152 Alpha occ. eigenvalues -- -0.64892 -0.63264 -0.62386 -0.61931 -0.60957 Alpha occ. eigenvalues -- -0.59558 -0.58261 -0.56529 -0.56152 -0.54593 Alpha occ. eigenvalues -- -0.53805 -0.52949 -0.51707 -0.50851 -0.50694 Alpha occ. eigenvalues -- -0.49232 -0.48322 -0.47611 -0.47217 -0.46885 Alpha occ. eigenvalues -- -0.46765 -0.45548 -0.45432 -0.44831 -0.44436 Alpha occ. eigenvalues -- -0.43760 -0.43455 -0.42966 -0.42500 -0.42304 Alpha occ. eigenvalues -- -0.41865 -0.40023 -0.39657 -0.38487 -0.38364 Alpha occ. eigenvalues -- -0.38213 -0.37698 -0.36864 -0.35748 -0.35272 Alpha occ. eigenvalues -- -0.34662 -0.33580 -0.33390 -0.32569 -0.32104 Alpha occ. eigenvalues -- -0.30605 -0.29605 -0.28918 -0.28102 -0.26896 Alpha occ. eigenvalues -- -0.26354 -0.24165 -0.19344 Alpha virt. eigenvalues -- -0.15813 -0.07734 -0.02789 -0.01818 -0.00114 Alpha virt. eigenvalues -- 0.00404 0.00770 0.01354 0.02672 0.03231 Alpha virt. eigenvalues -- 0.05005 0.06571 0.08638 0.09767 0.10290 Alpha virt. eigenvalues -- 0.10862 0.11991 0.12840 0.13860 0.14032 Alpha virt. eigenvalues -- 0.15067 0.15413 0.15722 0.16425 0.16999 Alpha virt. eigenvalues -- 0.17359 0.17603 0.17824 0.18382 0.19031 Alpha virt. eigenvalues -- 0.20013 0.20430 0.20832 0.21953 0.22221 Alpha virt. eigenvalues -- 0.23007 0.23950 0.24781 0.25577 0.26580 Alpha virt. eigenvalues -- 0.27195 0.28610 0.29290 0.30091 0.30505 Alpha virt. eigenvalues -- 0.32192 0.32610 0.34274 0.34741 0.35370 Alpha virt. eigenvalues -- 0.36179 0.37388 0.38334 0.39868 0.40051 Alpha virt. eigenvalues -- 0.41135 0.43067 0.44438 0.45355 0.46951 Alpha virt. eigenvalues -- 0.47678 0.48401 0.48990 0.49695 0.49981 Alpha virt. eigenvalues -- 0.50504 0.51539 0.52220 0.53265 0.53648 Alpha virt. eigenvalues -- 0.53830 0.54076 0.54696 0.54878 0.55527 Alpha virt. eigenvalues -- 0.56136 0.56436 0.57353 0.57785 0.57944 Alpha virt. eigenvalues -- 0.58693 0.58995 0.59396 0.59581 0.60026 Alpha virt. eigenvalues -- 0.60503 0.61429 0.61801 0.62223 0.62507 Alpha virt. eigenvalues -- 0.63900 0.64235 0.64910 0.65382 0.65642 Alpha virt. eigenvalues -- 0.66194 0.66583 0.66795 0.67198 0.68125 Alpha virt. eigenvalues -- 0.69903 0.70424 0.70584 0.71291 0.72078 Alpha virt. eigenvalues -- 0.72318 0.72924 0.73831 0.74591 0.75667 Alpha virt. eigenvalues -- 0.76026 0.77093 0.77435 0.77618 0.78425 Alpha virt. eigenvalues -- 0.78887 0.79191 0.79643 0.80155 0.80494 Alpha virt. eigenvalues -- 0.81884 0.82357 0.83118 0.83379 0.83559 Alpha virt. eigenvalues -- 0.84002 0.84694 0.85839 0.86184 0.86545 Alpha virt. eigenvalues -- 0.86902 0.87676 0.88008 0.88526 0.88962 Alpha virt. eigenvalues -- 0.89953 0.90180 0.90554 0.91624 0.92412 Alpha virt. eigenvalues -- 0.92814 0.93915 0.94471 0.94973 0.96505 Alpha virt. eigenvalues -- 0.97300 0.98053 0.98901 0.99484 1.00728 Alpha virt. eigenvalues -- 1.01630 1.02639 1.04116 1.05491 1.06290 Alpha virt. eigenvalues -- 1.07787 1.09754 1.11140 1.11463 1.12762 Alpha virt. eigenvalues -- 1.13114 1.15071 1.16104 1.16514 1.18124 Alpha virt. eigenvalues -- 1.19304 1.20095 1.21549 1.22562 1.22635 Alpha virt. eigenvalues -- 1.23890 1.23950 1.24990 1.25527 1.27579 Alpha virt. eigenvalues -- 1.27800 1.29536 1.30049 1.30544 1.31096 Alpha virt. eigenvalues -- 1.31468 1.32887 1.34348 1.35109 1.35486 Alpha virt. eigenvalues -- 1.36395 1.36494 1.37116 1.37476 1.38120 Alpha virt. eigenvalues -- 1.39086 1.39889 1.40980 1.41803 1.42296 Alpha virt. eigenvalues -- 1.43669 1.44353 1.45500 1.46209 1.46939 Alpha virt. eigenvalues -- 1.47458 1.48647 1.49406 1.49822 1.50220 Alpha virt. eigenvalues -- 1.51400 1.51524 1.53101 1.53779 1.54861 Alpha virt. eigenvalues -- 1.57426 1.58284 1.61450 1.62672 1.64089 Alpha virt. eigenvalues -- 1.65987 1.66761 1.68504 1.70197 1.71649 Alpha virt. eigenvalues -- 1.72752 1.74368 1.75438 1.76153 1.76833 Alpha virt. eigenvalues -- 1.77668 1.78180 1.78978 1.79796 1.80645 Alpha virt. eigenvalues -- 1.81349 1.81789 1.82809 1.83175 1.84335 Alpha virt. eigenvalues -- 1.85123 1.86859 1.87612 1.88145 1.88609 Alpha virt. eigenvalues -- 1.89263 1.91077 1.91305 1.91762 1.92043 Alpha virt. eigenvalues -- 1.92839 1.92878 1.94627 1.94993 1.95785 Alpha virt. eigenvalues -- 1.95905 1.96531 1.96902 1.98003 1.99298 Alpha virt. eigenvalues -- 2.00122 2.00924 2.02379 2.02635 2.03207 Alpha virt. eigenvalues -- 2.04695 2.05185 2.05806 2.06470 2.06994 Alpha virt. eigenvalues -- 2.08315 2.09457 2.09952 2.10616 2.11420 Alpha virt. eigenvalues -- 2.12422 2.12782 2.14411 2.15592 2.16808 Alpha virt. eigenvalues -- 2.18613 2.19934 2.21917 2.22712 2.24304 Alpha virt. eigenvalues -- 2.24548 2.25492 2.26497 2.27547 2.28001 Alpha virt. eigenvalues -- 2.28004 2.29357 2.30266 2.30455 2.31259 Alpha virt. eigenvalues -- 2.31866 2.32608 2.34111 2.35167 2.36772 Alpha virt. eigenvalues -- 2.37344 2.38614 2.39217 2.39508 2.40247 Alpha virt. eigenvalues -- 2.42210 2.42864 2.43402 2.43967 2.44889 Alpha virt. eigenvalues -- 2.47010 2.47301 2.48107 2.49051 2.49382 Alpha virt. eigenvalues -- 2.49658 2.50936 2.51599 2.52508 2.52761 Alpha virt. eigenvalues -- 2.54621 2.55410 2.57064 2.58339 2.59364 Alpha virt. eigenvalues -- 2.59621 2.60235 2.61459 2.62276 2.63031 Alpha virt. eigenvalues -- 2.63525 2.64110 2.64308 2.65854 2.66429 Alpha virt. eigenvalues -- 2.66963 2.67991 2.69618 2.69964 2.70868 Alpha virt. eigenvalues -- 2.71959 2.74437 2.76197 2.77034 2.77696 Alpha virt. eigenvalues -- 2.80548 2.81483 2.82431 2.82977 2.83152 Alpha virt. eigenvalues -- 2.84845 2.87288 2.88860 2.90737 2.93867 Alpha virt. eigenvalues -- 2.95211 2.96375 2.97598 2.98479 3.04324 Alpha virt. eigenvalues -- 3.04987 3.06781 3.07125 3.09228 3.12472 Alpha virt. eigenvalues -- 3.14523 3.16606 3.18182 3.19256 3.21083 Alpha virt. eigenvalues -- 3.25542 3.26503 3.30666 3.33131 3.36179 Alpha virt. eigenvalues -- 3.39002 3.41468 3.41971 3.44677 3.44869 Alpha virt. eigenvalues -- 3.48598 3.51427 3.51980 3.57218 3.67735 Alpha virt. eigenvalues -- 3.79409 3.83775 3.94958 4.03739 4.04607 Alpha virt. eigenvalues -- 4.05987 4.08956 4.11965 4.13246 4.15298 Alpha virt. eigenvalues -- 4.15593 4.17657 4.18905 4.22879 4.23334 Alpha virt. eigenvalues -- 4.29094 4.32439 4.34575 4.38569 4.42097 Alpha virt. eigenvalues -- 4.42860 4.43461 4.47419 4.53861 4.62847 Alpha virt. eigenvalues -- 4.65029 4.71409 4.78800 4.90827 5.20539 Alpha virt. eigenvalues -- 5.48290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184063 -0.000000 -0.000003 0.023031 -0.000980 0.000000 2 F -0.000000 9.112614 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155914 0.000010 0.000001 0.000000 4 O 0.023031 0.000000 0.000010 8.204153 0.289944 -0.000059 5 H -0.000980 0.000000 0.000001 0.289944 0.372126 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.777192 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068763 8 N -0.000029 -0.000000 -0.000364 -0.002492 -0.000185 -0.075527 9 N -0.074355 -0.000000 -0.000006 0.000235 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 0.000008 0.000001 0.449018 12 C 0.000002 -0.000000 -0.000009 0.004128 -0.000326 0.503678 13 C -0.000051 0.000000 -0.003585 -0.067617 0.008132 0.005678 14 C -0.002054 -0.000020 -0.002002 0.199068 -0.024655 -0.000043 15 C 0.000879 0.004395 -0.062898 -0.035737 -0.006017 -0.000087 16 C -0.000036 -0.042149 0.002023 -0.003668 0.004658 -0.000194 17 C -0.000009 0.272189 0.000157 0.000881 0.000014 -0.000009 18 C 0.000001 -0.042782 0.001844 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004070 -0.038989 -0.000078 0.000006 0.000001 20 C -0.000067 0.000027 0.237310 0.002489 0.000374 0.000009 21 C -0.073170 0.000000 -0.003006 -0.056184 -0.003690 -0.000000 22 C 0.265287 0.000000 0.000860 -0.007682 0.001166 0.000000 23 C 0.317217 0.000000 0.000000 0.000628 -0.000142 0.000000 24 C -0.070163 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001878 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -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 -0.040850 33 H 0.000037 -0.000000 0.000000 0.004324 -0.000159 -0.029475 34 H -0.000060 -0.000942 -0.000016 0.007068 0.001083 0.000002 35 H -0.000000 0.000314 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004159 -0.000000 0.019366 0.002646 -0.000028 -0.000000 37 H -0.027196 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 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 0.000081 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013672 0.002871 -0.000191 -0.000177 43 H 0.001013 -0.000000 0.000154 -0.001372 -0.000272 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074355 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002492 0.000235 0.000000 0.000008 0.004128 5 H 0.000001 -0.000185 0.000005 0.000000 0.000001 -0.000326 6 N -0.068763 -0.075527 -0.000000 0.000000 0.449018 0.503678 7 N 6.799618 0.282063 -0.000000 0.000000 0.467321 -0.104042 8 N 0.282063 6.742426 0.000000 0.000000 -0.114754 0.376705 9 N -0.000000 0.000000 6.938148 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.742163 0.000000 0.000000 11 C 0.467321 -0.114754 0.000000 0.000000 4.717460 -0.124666 12 C -0.104042 0.376705 -0.000000 0.000000 -0.124666 4.701703 13 C -0.051555 0.233437 -0.000029 -0.000000 0.008908 -0.041960 14 C -0.001318 -0.044412 0.002695 -0.000000 -0.000078 -0.001812 15 C 0.000820 -0.005891 -0.000091 -0.000000 0.000343 0.000396 16 C -0.000615 0.003784 -0.000001 0.000000 0.000164 0.001668 17 C 0.000027 -0.000120 -0.000000 0.000000 0.000074 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000032 -0.000192 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003507 -0.001980 -0.000020 0.000000 0.000066 -0.000028 21 C -0.000110 0.004735 -0.046058 0.000000 0.000001 0.000277 22 C -0.000001 -0.000002 0.368556 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109603 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464947 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063775 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005043 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000100 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099595 0.000000 0.000000 29 C -0.000000 0.000000 0.000618 -0.000067 0.000000 -0.000000 30 C 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0.529017 4.875991 0.494987 30 C 0.499640 -0.063901 -0.045138 -0.039703 0.494987 4.968718 31 C 0.001111 0.005061 -0.040824 0.246465 -0.041249 0.004722 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 -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004534 0.002207 0.000075 0.000001 0.000001 -0.000154 38 H -0.034643 0.374357 -0.029084 0.003279 0.000497 0.004084 39 H 0.002573 -0.026771 0.380350 -0.038272 0.003648 0.000529 40 H 0.002744 0.000451 0.003740 -0.039108 0.380910 -0.027046 41 H -0.038666 0.004211 0.000431 0.003416 -0.032012 0.378179 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 0.000037 -0.000060 -0.000000 0.004159 2 F 0.000000 -0.000000 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-0.000024 35 H 0.000000 0.000000 0.000000 -0.000146 0.559031 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.466847 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005185 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005319 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000366 43 H -0.000000 0.000005 0.001034 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027196 0.000013 -0.000000 -0.000000 0.000081 -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 0.013672 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002871 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 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-0.006454 -0.010055 -0.000166 -0.000157 -0.011202 0.000000 25 C -0.004534 -0.034643 0.002573 0.002744 -0.038666 0.000000 26 C 0.002207 0.374357 -0.026771 0.000451 0.004211 0.000000 27 C 0.000075 -0.029084 0.380350 0.003740 0.000431 -0.000000 28 C 0.000001 0.003279 -0.038272 -0.039108 0.003416 0.000000 29 C 0.000001 0.000497 0.003648 0.380910 -0.032012 -0.000000 30 C -0.000154 0.004084 0.000529 -0.027046 0.378179 -0.000000 31 C 0.000000 -0.000195 -0.005185 -0.005319 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000084 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 0.000072 0.000366 37 H 0.429110 0.002427 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002427 0.519812 -0.004048 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004048 0.505570 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507170 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508145 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486124 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017088 43 1 S 0.001013 2 F -0.000000 3 F 0.000154 4 O -0.001372 5 H -0.000272 6 N 0.000118 7 N 0.002469 8 N -0.036023 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001047 13 C 0.387135 14 C -0.039389 15 C 0.005646 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002742 22 C 0.001094 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001034 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017088 43 H 0.498884 Mulliken charges: 1 1 S 0.450274 2 F -0.307715 3 F -0.320374 4 O -0.566720 5 H 0.359160 6 N -0.520515 7 N -0.289449 8 N -0.297305 9 N -0.495517 10 N -0.532806 11 C 0.186966 12 C 0.283846 13 C -0.073148 14 C 0.147745 15 C -0.005023 16 C -0.240735 17 C 0.348147 18 C -0.242929 19 C -0.209777 20 C 0.286849 21 C -0.062655 22 C 0.048391 23 C -0.343232 24 C 0.292073 25 C 0.054979 26 C -0.151174 27 C -0.114151 28 C 0.045708 29 C -0.108094 30 C -0.133888 31 C 0.288587 32 H 0.166824 33 H 0.192807 34 H 0.159030 35 H 0.143634 36 H 0.218301 37 H 0.237011 38 H 0.169459 39 H 0.181355 40 H 0.180213 41 H 0.176351 42 H 0.197019 43 H 0.200482 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.450274 2 F -0.307715 3 F -0.320374 4 O -0.207560 6 N -0.520515 7 N -0.289449 8 N -0.297305 9 N -0.495517 10 N -0.532806 11 C 0.353790 12 C 0.476653 13 C 0.324353 14 C 0.147745 15 C -0.005023 16 C -0.081706 17 C 0.348147 18 C -0.099295 19 C -0.209777 20 C 0.286849 21 C 0.155646 22 C 0.048391 23 C -0.106222 24 C 0.292073 25 C 0.054979 26 C 0.018285 27 C 0.067204 28 C 0.045708 29 C 0.072119 30 C 0.042463 31 C 0.288587 Electronic spatial extent (au): = 101909.3204 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6098 Y= -10.8765 Z= 8.4422 Tot= 13.7819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3362 YY= -340.0119 ZZ= -156.4837 XY= -8.7626 XZ= 43.4072 YZ= -28.1386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9411 YY= -113.7346 ZZ= 69.7936 XY= -8.7626 XZ= 43.4072 YZ= -28.1386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.3311 YYY= -5956.6703 ZZZ= -4904.6920 XYY= -552.1932 XXY= -1396.8096 XXZ= -1138.9112 XZZ= 117.7320 YZZ= -2164.4110 YYZ= -2022.9614 XYZ= 221.9846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.0827 YYYY= -84508.7864 ZZZZ= -107869.6421 XXXY= -8337.9178 XXXZ= -5400.8046 YYYX= -10582.1193 YYYZ= -38152.9572 ZZZX= -489.9564 ZZZY= -50144.2269 XXYY= -12416.5812 XXZZ= -12294.2225 YYZZ= -34755.8396 XXYZ= -8942.0227 YYXZ= -832.6859 ZZXY= 324.7515 N-N= 2.801600153942D+03 E-N=-9.707813365105D+03 KE= 1.741004931244D+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=n,n-diMethylformamide)\\gaussian input\\0,1\S ,2.1905717835,5.3541657562,7.7221844696\F,-0.3445340023,7.4292206791,1 .4360808376\F,2.9351367312,10.1612960062,4.8118653535\O,2.7057667352,5 .9286164466,5.0372366832\H,1.7594325012,5.7375402653,4.9809633894\N,5. 1926232235,6.0725303175,1.6505663995\N,4.9192314418,8.1395207098,2.530 340658\N,4.7464328423,7.1914362271,3.4792223042\N,1.8711427833,7.72669 09748,8.747188541\N,-0.0849465639,9.1456759412,15.9571543\C,5.18456342 81,7.4179244878,1.4562551961\C,4.9088792973,5.9693956104,2.9366067294\ C,4.3991166931,7.5475611766,4.8325712885\C,2.8943431285,7.3210170239,5 .1294488628\C,2.0031476889,8.1031445372,4.1096438423\C,1.1884843722,7. 401959271,3.2146773475\C,0.4346243588,8.1171538026,2.295493963\C,0.418 9306085,9.5132932001,2.2789414563\C,1.2531760342,10.205693551,3.141523 8769\C,2.0354409422,9.4956646652,4.0133588794\C,2.5412192241,7.8434047 553,6.4673114304\C,2.1914886292,7.1218689263,7.5919366611\C,1.76600284 69,5.5022402837,9.3443032748\C,1.6384723126,6.848955597,9.7290279078\C ,1.2714396189,7.3189302352,11.0740226322\C,1.0875158318,6.4265762694,1 2.1392894213\C,0.7386366201,6.8919986737,13.3975389361\C,0.5691137169, 8.267480332,13.6070469858\C,0.7528212257,9.1692776337,12.5487495725\C, 1.1010966489,8.6933729955,11.2954686063\C,0.2085283708,8.7516503284,14 .9032567366\H,5.3860219288,7.8805124386,0.4992939314\H,4.8132382044,5. 0588151921,3.5098876432\H,1.1631550116,6.3193658465,3.1773956358\H,-0. 2896211525,10.0116009172,1.6169721944\H,2.5509047313,8.9212561917,6.59 30299673\H,1.6197596162,4.6191668205,9.9517332747\H,1.2188410318,5.359 1846367,11.9999814404\H,0.5984101668,6.1967543041,14.2177596254\H,0.62 15267763,10.2330924501,12.7137968241\H,1.2443763768,9.3828345598,10.47 12293754\H,4.6542034375,8.595584998,4.9734817504\H,4.9762847977,6.9325 739651,5.5271597944\\Version=ES64L-G16RevA.03\HF=-1753.5473801\RMSD=2. 659e-09\RMSF=7.338e-07\Dipole=0.2398949,-4.2791348,3.3214338\Quadrupol e=32.6691115,-84.5589234,51.8898119,-6.5147436,32.272202,-20.9203875\P G=C01 [X(C21H13F2N5O1S1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 9 hours 58 minutes 17.2 seconds. Elapsed time: 0 days 2 hours 29 minutes 45.3 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 14:29:23 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-90346.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1905717835,5.3541657562,7.7221844696 F,0,-0.3445340023,7.4292206791,1.4360808376 F,0,2.9351367312,10.1612960062,4.8118653535 O,0,2.7057667352,5.9286164466,5.0372366832 H,0,1.7594325012,5.7375402653,4.9809633894 N,0,5.1926232235,6.0725303175,1.6505663995 N,0,4.9192314418,8.1395207098,2.530340658 N,0,4.7464328423,7.1914362271,3.4792223042 N,0,1.8711427833,7.7266909748,8.747188541 N,0,-0.0849465639,9.1456759412,15.9571543 C,0,5.1845634281,7.4179244878,1.4562551961 C,0,4.9088792973,5.9693956104,2.9366067294 C,0,4.3991166931,7.5475611766,4.8325712885 C,0,2.8943431285,7.3210170239,5.1294488628 C,0,2.0031476889,8.1031445372,4.1096438423 C,0,1.1884843722,7.401959271,3.2146773475 C,0,0.4346243588,8.1171538026,2.295493963 C,0,0.4189306085,9.5132932001,2.2789414563 C,0,1.2531760342,10.205693551,3.1415238769 C,0,2.0354409422,9.4956646652,4.0133588794 C,0,2.5412192241,7.8434047553,6.4673114304 C,0,2.1914886292,7.1218689263,7.5919366611 C,0,1.7660028469,5.5022402837,9.3443032748 C,0,1.6384723126,6.848955597,9.7290279078 C,0,1.2714396189,7.3189302352,11.0740226322 C,0,1.0875158318,6.4265762694,12.1392894213 C,0,0.7386366201,6.8919986737,13.3975389361 C,0,0.5691137169,8.267480332,13.6070469858 C,0,0.7528212257,9.1692776337,12.5487495725 C,0,1.1010966489,8.6933729955,11.2954686063 C,0,0.2085283708,8.7516503284,14.9032567366 H,0,5.3860219288,7.8805124386,0.4992939314 H,0,4.8132382044,5.0588151921,3.5098876432 H,0,1.1631550116,6.3193658465,3.1773956358 H,0,-0.2896211525,10.0116009172,1.6169721944 H,0,2.5509047313,8.9212561917,6.5930299673 H,0,1.6197596162,4.6191668205,9.9517332747 H,0,1.2188410318,5.3591846367,11.9999814404 H,0,0.5984101668,6.1967543041,14.2177596254 H,0,0.6215267763,10.2330924501,12.7137968241 H,0,1.2443763768,9.3828345598,10.4712293754 H,0,4.6542034375,8.595584998,4.9734817504 H,0,4.9762847977,6.9325739651,5.5271597944 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6833 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3487 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3748 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4081 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.321 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3524 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3209 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3469 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4419 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3428 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3374 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1628 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5504 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0878 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.564 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.479 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3962 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3873 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3963 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3854 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0902 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3697 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3812 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0852 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4064 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0817 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4713 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4026 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3862 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4016 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4025 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3851 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0845 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0381 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2829 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4246 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3108 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7529 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0753 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1431 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1797 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1907 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2669 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.541 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3201 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9753 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7045 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.1741 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6414 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.2944 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0945 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9824 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6372 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.1842 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0549 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1181 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.8011 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.691 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.0904 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8961 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 122.0432 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 117.9913 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8163 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.4469 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6573 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2401 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7334 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9655 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0489 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1328 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7493 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.7584 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.2555 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.5016 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.2081 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7689 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9666 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.2642 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6975 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5174 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7109 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7602 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2258 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0127 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3217 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3248 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3511 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6085 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1877 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.2038 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6034 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8694 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5266 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7099 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.257 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.033 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1567 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8867 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9567 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6553 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 120.0019 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3428 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6708 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1528 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1764 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0168 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9843 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3878 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5092 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1012 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7182 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2631 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.8003 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.3728 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1208 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6851 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2541 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.853 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2167 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.4386 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0584 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5142 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3125 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7892 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3488 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7528 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.0788 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1817 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.1919 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.7634 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 162.9762 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 43.9659 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5767 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4546 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5071 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.968 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3821 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.9037 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.3166 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.778 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9361 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.4767 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.1104 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3962 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.191 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.4136 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3239 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.7295 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1808 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0749 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.0148 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.3952 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3763 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.7163 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.5122 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.0165 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.755 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.2706 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5585 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2364 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4757 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.0343 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.127 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.9323 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.9064 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8548 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.9966 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0166 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8347 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1701 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.7684 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.7228 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.3387 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0796 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.8392 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.5727 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2197 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.4471 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.9182 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.7781 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8566 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2057 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6353 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3742 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0553 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7387 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.2793 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.8636 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.1185 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8445 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4349 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1375 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5831 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8579 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0695 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1246 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.948 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0464 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9596 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6806 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2326 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0593 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9653 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8542 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1213 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.072 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.967 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9525 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0085 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0208 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9474 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9401 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0135 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 2.190572 5.354166 7.722184 2 9 0 -0.344534 7.429221 1.436081 3 9 0 2.935137 10.161296 4.811865 4 8 0 2.705767 5.928616 5.037237 5 1 0 1.759433 5.737540 4.980963 6 7 0 5.192623 6.072530 1.650566 7 7 0 4.919231 8.139521 2.530341 8 7 0 4.746433 7.191436 3.479222 9 7 0 1.871143 7.726691 8.747189 10 7 0 -0.084947 9.145676 15.957154 11 6 0 5.184563 7.417924 1.456255 12 6 0 4.908879 5.969396 2.936607 13 6 0 4.399117 7.547561 4.832571 14 6 0 2.894343 7.321017 5.129449 15 6 0 2.003148 8.103145 4.109644 16 6 0 1.188484 7.401959 3.214677 17 6 0 0.434624 8.117154 2.295494 18 6 0 0.418931 9.513293 2.278941 19 6 0 1.253176 10.205694 3.141524 20 6 0 2.035441 9.495665 4.013359 21 6 0 2.541219 7.843405 6.467311 22 6 0 2.191489 7.121869 7.591937 23 6 0 1.766003 5.502240 9.344303 24 6 0 1.638472 6.848956 9.729028 25 6 0 1.271440 7.318930 11.074023 26 6 0 1.087516 6.426576 12.139289 27 6 0 0.738637 6.891999 13.397539 28 6 0 0.569114 8.267480 13.607047 29 6 0 0.752821 9.169278 12.548750 30 6 0 1.101097 8.693373 11.295469 31 6 0 0.208528 8.751650 14.903257 32 1 0 5.386022 7.880512 0.499294 33 1 0 4.813238 5.058815 3.509888 34 1 0 1.163155 6.319366 3.177396 35 1 0 -0.289621 10.011601 1.616972 36 1 0 2.550905 8.921256 6.593030 37 1 0 1.619760 4.619167 9.951733 38 1 0 1.218841 5.359185 11.999981 39 1 0 0.598410 6.196754 14.217760 40 1 0 0.621527 10.233092 12.713797 41 1 0 1.244376 9.382835 10.471229 42 1 0 4.654203 8.595585 4.973482 43 1 0 4.976285 6.932574 5.527160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088562 0.000000 3 F 5.668583 5.442095 0.000000 4 O 2.793629 4.952219 4.244877 0.000000 5 H 2.801277 4.455856 4.580446 0.967070 0.000000 6 N 6.811234 5.704974 5.639864 4.204129 4.794847 7 N 6.492998 5.423021 3.637247 4.008996 4.664696 8 N 5.283059 5.490802 3.725157 2.861196 3.645711 9 N 2.604140 7.645260 4.748279 4.206354 4.260710 10 N 9.347099 14.624472 11.591801 11.721013 11.640184 11 C 7.244650 5.529146 4.883250 4.602814 5.194110 12 C 5.538001 5.655176 4.998428 3.044341 3.761936 13 C 4.247178 5.835441 2.995876 2.351660 3.204080 14 C 3.329576 4.913553 2.858270 1.408135 1.953834 15 C 4.543398 3.621287 2.365947 2.466308 2.532722 16 C 5.051263 2.348253 3.635346 2.791882 2.493199 17 C 6.337699 1.348677 4.094289 4.179107 3.824843 18 C 7.075730 2.374163 3.628623 5.068305 4.832616 19 C 6.737840 3.629052 2.370866 4.898687 4.858418 20 C 5.561606 4.071466 1.374820 3.771140 3.890493 21 C 2.809621 5.814843 2.875464 2.395538 2.693527 22 C 1.772495 6.664866 4.185681 2.866152 2.986674 23 C 1.683287 8.408781 6.604292 4.428970 4.369685 24 C 2.562544 8.546461 6.068890 4.898882 4.877909 25 C 3.992483 9.773099 7.075418 6.358699 6.313818 26 C 4.677351 10.845033 8.429293 7.301086 7.222733 27 C 6.056624 12.022410 9.445989 8.642474 8.556491 28 C 6.763737 12.233963 9.302678 9.136587 9.067898 29 C 6.318064 11.301477 8.099752 8.410631 8.370273 30 C 5.010551 10.044673 6.896058 7.027397 7.003094 31 C 8.187747 13.543246 10.547875 10.561443 10.485326 32 H 8.292375 5.824131 5.459586 5.620195 6.150597 33 H 4.970820 6.043353 5.590861 2.744228 3.456944 34 H 4.758393 2.556772 4.535619 2.447722 1.986687 35 H 8.069490 2.589290 4.541895 6.110754 5.812285 36 H 3.758851 6.099497 2.204060 3.376443 3.655302 37 H 2.415976 9.179934 7.672265 5.200610 5.096942 38 H 4.386779 10.877738 8.813340 7.142480 7.049965 39 H 6.740729 12.875536 10.471329 9.423102 9.320797 40 H 7.154161 11.661126 8.233982 9.044454 9.016736 41 H 4.968169 9.379507 5.957606 6.602693 6.610331 42 H 4.912397 6.233858 2.330828 3.303512 4.067945 43 H 3.881972 6.730134 3.886203 2.530456 3.474849 6 7 8 9 10 6 N 0.000000 7 N 2.263006 0.000000 8 N 2.189753 1.352442 0.000000 9 N 8.008154 6.936171 6.025385 0.000000 10 N 15.555559 14.364312 13.522576 7.604171 0.000000 11 C 1.359378 1.320894 2.082223 8.014475 15.525107 12 C 1.321002 2.207850 1.346924 6.788136 14.302507 13 C 3.595904 2.433352 1.441876 4.663364 12.100295 14 C 4.352406 3.394920 2.484004 3.781475 11.377379 15 C 4.510345 3.316484 2.958759 4.654671 12.075202 16 C 4.499661 3.864038 3.573976 5.583919 12.924121 17 C 5.218713 4.490808 4.566164 6.621209 13.710170 18 C 5.917926 4.712023 5.055588 6.865791 13.692426 19 C 5.901291 4.252361 4.626298 6.160423 12.928828 20 C 5.221919 3.514928 3.597812 5.056224 12.135600 21 C 5.776415 4.608944 3.770505 2.379173 9.932259 22 C 6.738531 5.839174 4.842210 1.342773 8.902518 23 C 8.441596 7.957901 6.792313 2.305598 7.773702 24 C 8.859817 8.015612 6.988332 1.337372 6.858182 25 C 10.282544 9.325999 8.353013 2.437226 5.387185 26 C 11.269009 10.485615 9.432362 3.716277 4.831590 27 C 12.589714 11.710238 10.701640 4.858502 3.508416 28 C 13.005848 11.900980 11.008211 5.060233 2.592687 29 C 12.168487 10.898986 10.105301 4.217057 3.509934 30 C 10.799701 9.576658 8.754313 2.832168 4.831417 31 C 14.410159 13.253470 12.390941 6.458483 1.162791 32 H 2.152122 2.100031 3.124720 8.966928 16.446203 33 H 2.151424 3.234423 2.133887 6.572884 13.986747 34 H 4.316103 4.223713 3.700201 5.788299 13.147928 35 H 6.750734 5.609908 6.064911 7.792926 14.367760 36 H 6.286642 4.767130 4.184306 2.555281 9.730617 37 H 9.153523 8.851919 7.634530 3.342279 7.711056 38 H 11.109014 10.540268 9.402361 4.075690 5.629973 39 H 13.381202 12.611090 11.554725 5.821315 3.491219 40 H 12.672816 11.249715 10.561434 4.855674 3.492985 41 H 10.215227 8.837879 8.121255 2.471430 5.649665 42 H 4.206836 2.499435 2.052548 4.768780 11.975108 43 H 3.976739 3.231238 2.076991 4.543249 11.802486 11 12 13 14 15 11 C 0.000000 12 C 2.089421 0.000000 13 C 3.468896 2.518957 0.000000 14 C 4.329763 3.270137 1.550420 0.000000 15 C 4.198977 3.791065 2.563584 1.563955 0.000000 16 C 4.365885 3.996361 3.598186 2.565708 1.398679 17 C 4.873927 5.004283 4.741139 3.836059 2.398250 18 C 5.270544 5.757723 5.121231 4.365677 2.801738 19 C 5.105643 5.599319 4.452219 3.868673 2.433193 20 C 4.557714 4.674464 3.170675 2.590842 1.396218 21 C 5.681460 4.645815 2.492325 1.479007 2.432197 22 C 6.833208 5.512214 3.559344 2.568562 3.622808 23 C 8.807821 7.152236 5.610022 4.727166 5.850009 24 C 9.018717 7.589873 5.664318 4.791261 5.769182 25 C 10.383823 9.014974 6.985009 6.162124 7.046486 26 C 11.484589 9.975029 8.100089 7.294005 8.253755 27 C 12.752926 11.299258 9.337427 8.555258 9.451500 28 C 13.025585 11.746193 9.600970 8.841502 9.606463 29 C 12.072738 10.950130 8.687050 7.940290 8.597585 30 C 10.729007 9.580701 7.345670 6.566498 7.266233 31 C 14.400056 13.154275 10.974041 10.236583 10.960990 32 H 1.081826 3.133772 4.456695 5.287706 4.952578 33 H 3.149712 1.080257 2.848657 3.379748 4.186198 34 H 4.510087 3.769736 3.836602 2.794786 2.180950 35 H 6.059677 6.716045 6.196437 5.451088 3.887468 36 H 5.965117 5.257657 2.898645 2.195629 2.671432 37 H 9.628812 7.864695 6.519673 5.672652 6.812863 38 H 11.451442 9.804769 8.140941 7.338958 8.390583 39 H 13.615434 12.078752 10.215273 9.441010 10.381793 40 H 12.469111 11.495823 9.143084 8.436125 8.970898 41 H 10.032732 9.047137 6.716776 5.958867 6.533231 42 H 3.746872 3.333255 1.087786 2.178522 2.831397 43 H 4.105022 2.764638 1.092605 2.154888 3.495587 16 17 18 19 20 16 C 0.000000 17 C 1.387338 0.000000 18 C 2.434244 1.396326 0.000000 19 C 2.805434 2.397455 1.385436 0.000000 20 C 2.395586 2.722860 2.370996 1.369736 0.000000 21 C 3.550267 4.681532 4.983481 4.277888 3.001276 22 C 4.499430 5.668286 6.090057 5.495141 4.297147 23 C 6.443196 7.635185 8.235441 7.801278 6.666259 24 C 6.553248 7.636426 8.005608 7.403469 6.311222 25 C 7.860222 8.854377 9.104694 8.441462 7.427977 26 C 8.978322 10.009227 10.353806 9.760582 8.737769 27 C 10.205542 11.173577 11.427887 10.790328 9.824643 28 C 10.446726 11.313351 11.397394 10.665448 9.782505 29 C 9.509896 10.312006 10.280992 9.477363 8.637392 30 C 8.183799 9.042995 9.079393 8.294399 7.385512 31 C 11.806984 12.625743 12.649020 11.897222 11.067115 32 H 5.022115 5.272445 5.523144 5.428468 5.117007 33 H 4.326236 5.477266 6.377111 6.268978 5.258828 34 H 1.083531 2.130856 3.400333 3.887536 3.398322 35 H 3.398189 2.138657 1.090211 2.177648 3.378576 36 H 3.946862 4.857370 4.848420 3.904712 2.692648 37 H 7.301908 8.500498 9.179662 8.816043 7.695279 38 H 9.019724 10.119213 10.601655 10.097628 9.031248 39 H 11.084608 12.077052 12.392216 11.797598 10.820243 40 H 9.928244 10.632646 10.461614 9.593130 8.845370 41 H 7.522269 8.312659 8.234802 7.375755 6.507120 42 H 4.065630 5.020494 5.102967 4.185153 2.930852 43 H 4.462659 5.698559 6.162833 5.501464 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.381198 0.000000 23 C 3.789339 2.423845 0.000000 24 C 3.527418 2.224290 1.406385 0.000000 25 C 4.807203 3.606972 2.556733 1.471258 0.000000 26 C 6.024283 4.730814 3.021041 2.508250 1.401755 27 C 7.223748 5.989043 4.406317 3.777503 2.421751 28 C 7.419223 6.334515 5.220161 4.265533 2.794498 29 C 6.476125 5.552625 4.974151 3.757539 2.422307 30 C 5.109550 4.168300 3.799010 2.478787 1.402551 31 C 8.799519 7.748788 6.624678 5.695404 4.224394 32 H 6.611468 7.815764 9.848599 10.014800 11.360900 33 H 4.654285 5.271896 6.597172 7.208429 8.652664 34 H 3.878827 4.603222 6.249950 6.590165 7.960375 35 H 6.020010 7.085666 9.179955 8.917697 9.956063 36 H 1.085202 2.089208 4.458166 3.868003 4.927857 37 H 4.835907 3.486980 1.081747 2.240961 2.944416 38 H 6.207292 4.846025 2.715231 2.748224 2.168126 39 H 8.158150 6.877155 5.059269 4.653580 3.405192 40 H 6.958046 6.194993 5.919820 4.625517 3.406404 41 H 4.481407 3.781443 4.074441 2.669591 2.150301 42 H 2.694811 3.884985 6.083960 5.895809 7.091512 43 H 2.764605 3.471920 5.188675 5.366906 6.681529 26 27 28 29 30 26 C 0.000000 27 C 1.386191 0.000000 28 C 2.410805 1.401635 0.000000 29 C 2.793222 2.430359 1.402491 0.000000 30 C 2.418798 2.791957 2.409935 1.385097 0.000000 31 C 3.717271 2.450817 1.429896 2.452422 3.717016 32 H 12.493221 13.745547 13.970166 12.973698 11.643827 33 H 9.498334 10.850281 11.413183 10.727717 9.359769 34 H 8.962854 10.244972 10.626649 9.803706 8.458302 35 H 11.201253 12.229922 12.146657 11.013626 9.866363 36 H 6.255072 7.328270 7.317879 6.226172 4.926135 37 H 2.887112 4.220867 5.270234 5.310328 4.321318 38 H 1.084425 2.129151 3.385704 3.877516 3.409841 39 H 2.147576 1.084339 2.159105 3.412526 3.876285 40 H 3.877727 3.412349 2.159693 1.084519 2.147645 41 H 3.398013 3.875993 3.396078 2.145536 1.084093 42 H 8.293049 9.444502 9.556885 8.540175 7.252699 43 H 7.687575 8.938802 9.299984 8.493716 7.168743 31 32 33 34 35 31 C 0.000000 32 H 15.330997 0.000000 33 H 12.831572 4.165781 0.000000 34 H 12.013457 5.238512 3.875906 0.000000 35 H 13.355186 6.164711 7.358831 4.263576 0.000000 36 H 8.635703 6.801078 5.435289 4.512454 5.832546 37 H 6.602013 10.685023 7.203400 6.999344 10.109022 38 H 4.578052 12.489528 9.224511 8.874856 11.477252 39 H 2.673838 14.627118 11.563659 11.055479 13.195511 40 H 2.675626 13.320253 11.360261 10.322479 11.136371 41 H 4.595024 10.901821 8.938355 7.911476 9.008128 42 H 10.880662 4.589689 3.830945 4.538118 6.141063 43 H 10.674818 5.132826 2.758069 4.520771 7.245670 36 37 38 39 40 36 H 0.000000 37 H 5.536776 0.000000 38 H 6.610437 2.214426 0.000000 39 H 8.328964 4.661643 2.450510 0.000000 40 H 6.550359 6.335742 4.961985 4.307489 0.000000 41 H 4.118313 4.806591 4.304358 4.960329 2.477900 42 H 2.674484 7.057106 8.464496 10.375959 8.880112 43 H 3.312613 6.016225 7.647964 9.758778 9.028017 41 42 43 41 H 0.000000 42 H 6.517048 0.000000 43 H 6.661437 1.782106 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): 0.3149040 0.0583592 0.0551952 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 2801.6001539421 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-90346.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1978 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2446 2204. Error on total polarization charges = 0.01009 SCF Done: E(RAPF) = -1753.54738012 A.U. after 1 cycles NFock= 1 Conv=0.41D-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 smallest alpha delta epsilon is 0.35312671D-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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) 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= 1.86D+03 2.06D+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= 3.34D+02 4.23D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.58D+00 1.85D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.94D-02 1.49D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.34D-05 8.39D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.02D-08 2.23D-05. 54 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.21D-10 7.61D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.41D-13 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.85D-13 Solved reduced A of dimension 829 with 132 vectors. Isotropic polarizability for W= 0.000000 643.74 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 -- -89.04395 -24.75492 -24.75070 -19.23576 -14.46919 Alpha occ. eigenvalues -- -14.41052 -14.40028 -14.38411 -14.36870 -10.32648 Alpha occ. eigenvalues -- -10.31569 -10.29738 -10.29610 -10.29402 -10.28942 Alpha occ. eigenvalues -- -10.28265 -10.28110 -10.27578 -10.27326 -10.26923 Alpha occ. eigenvalues -- -10.26117 -10.26063 -10.25179 -10.24910 -10.24833 Alpha occ. eigenvalues -- -10.24514 -10.24056 -10.22807 -10.21915 -10.19290 Alpha occ. eigenvalues -- -8.05911 -6.00529 -6.00156 -5.99979 -1.24142 Alpha occ. eigenvalues -- -1.23074 -1.11228 -1.09492 -1.02601 -0.93914 Alpha occ. eigenvalues -- -0.93423 -0.90840 -0.88843 -0.87094 -0.86044 Alpha occ. eigenvalues -- -0.85672 -0.82661 -0.79346 -0.79228 -0.76493 Alpha occ. eigenvalues -- -0.75490 -0.73800 -0.68913 -0.67822 -0.65152 Alpha occ. eigenvalues -- -0.64892 -0.63264 -0.62386 -0.61931 -0.60957 Alpha occ. eigenvalues -- -0.59558 -0.58261 -0.56529 -0.56152 -0.54593 Alpha occ. eigenvalues -- -0.53805 -0.52949 -0.51707 -0.50851 -0.50694 Alpha occ. eigenvalues -- -0.49232 -0.48322 -0.47611 -0.47217 -0.46885 Alpha occ. eigenvalues -- -0.46765 -0.45548 -0.45432 -0.44831 -0.44436 Alpha occ. eigenvalues -- -0.43760 -0.43455 -0.42966 -0.42500 -0.42304 Alpha occ. eigenvalues -- -0.41865 -0.40023 -0.39657 -0.38487 -0.38364 Alpha occ. eigenvalues -- -0.38213 -0.37698 -0.36864 -0.35748 -0.35272 Alpha occ. eigenvalues -- -0.34662 -0.33580 -0.33390 -0.32569 -0.32104 Alpha occ. eigenvalues -- -0.30605 -0.29605 -0.28918 -0.28102 -0.26896 Alpha occ. eigenvalues -- -0.26354 -0.24165 -0.19344 Alpha virt. eigenvalues -- -0.15813 -0.07734 -0.02789 -0.01818 -0.00114 Alpha virt. eigenvalues -- 0.00404 0.00770 0.01354 0.02672 0.03231 Alpha virt. eigenvalues -- 0.05005 0.06571 0.08638 0.09767 0.10290 Alpha virt. eigenvalues -- 0.10862 0.11991 0.12840 0.13860 0.14032 Alpha virt. eigenvalues -- 0.15067 0.15413 0.15722 0.16425 0.16999 Alpha virt. eigenvalues -- 0.17359 0.17603 0.17824 0.18382 0.19031 Alpha virt. eigenvalues -- 0.20013 0.20430 0.20832 0.21953 0.22221 Alpha virt. eigenvalues -- 0.23007 0.23951 0.24781 0.25577 0.26580 Alpha virt. eigenvalues -- 0.27195 0.28610 0.29290 0.30091 0.30505 Alpha virt. eigenvalues -- 0.32192 0.32610 0.34274 0.34741 0.35370 Alpha virt. eigenvalues -- 0.36179 0.37388 0.38334 0.39868 0.40051 Alpha virt. eigenvalues -- 0.41135 0.43067 0.44438 0.45355 0.46951 Alpha virt. eigenvalues -- 0.47678 0.48401 0.48990 0.49695 0.49981 Alpha virt. eigenvalues -- 0.50504 0.51539 0.52220 0.53265 0.53648 Alpha virt. eigenvalues -- 0.53830 0.54076 0.54696 0.54878 0.55527 Alpha virt. eigenvalues -- 0.56136 0.56436 0.57353 0.57785 0.57944 Alpha virt. eigenvalues -- 0.58693 0.58995 0.59396 0.59581 0.60026 Alpha virt. eigenvalues -- 0.60503 0.61429 0.61801 0.62223 0.62507 Alpha virt. eigenvalues -- 0.63900 0.64235 0.64910 0.65382 0.65642 Alpha virt. eigenvalues -- 0.66194 0.66583 0.66795 0.67198 0.68125 Alpha virt. eigenvalues -- 0.69903 0.70424 0.70584 0.71291 0.72078 Alpha virt. eigenvalues -- 0.72318 0.72924 0.73831 0.74591 0.75667 Alpha virt. eigenvalues -- 0.76026 0.77093 0.77435 0.77618 0.78425 Alpha virt. eigenvalues -- 0.78887 0.79191 0.79643 0.80155 0.80494 Alpha virt. eigenvalues -- 0.81884 0.82357 0.83118 0.83379 0.83559 Alpha virt. eigenvalues -- 0.84002 0.84694 0.85839 0.86184 0.86545 Alpha virt. eigenvalues -- 0.86902 0.87676 0.88008 0.88526 0.88962 Alpha virt. eigenvalues -- 0.89953 0.90180 0.90554 0.91624 0.92412 Alpha virt. eigenvalues -- 0.92814 0.93915 0.94471 0.94973 0.96505 Alpha virt. eigenvalues -- 0.97300 0.98053 0.98901 0.99484 1.00728 Alpha virt. eigenvalues -- 1.01630 1.02639 1.04116 1.05491 1.06290 Alpha virt. eigenvalues -- 1.07787 1.09754 1.11140 1.11463 1.12762 Alpha virt. eigenvalues -- 1.13114 1.15071 1.16104 1.16514 1.18124 Alpha virt. eigenvalues -- 1.19304 1.20095 1.21549 1.22562 1.22635 Alpha virt. eigenvalues -- 1.23890 1.23950 1.24990 1.25527 1.27579 Alpha virt. eigenvalues -- 1.27800 1.29536 1.30049 1.30544 1.31096 Alpha virt. eigenvalues -- 1.31468 1.32887 1.34348 1.35109 1.35486 Alpha virt. eigenvalues -- 1.36395 1.36494 1.37116 1.37476 1.38120 Alpha virt. eigenvalues -- 1.39086 1.39889 1.40980 1.41803 1.42296 Alpha virt. eigenvalues -- 1.43669 1.44353 1.45500 1.46209 1.46939 Alpha virt. eigenvalues -- 1.47458 1.48647 1.49406 1.49822 1.50220 Alpha virt. eigenvalues -- 1.51400 1.51524 1.53101 1.53779 1.54861 Alpha virt. eigenvalues -- 1.57426 1.58284 1.61450 1.62672 1.64089 Alpha virt. eigenvalues -- 1.65987 1.66761 1.68504 1.70197 1.71649 Alpha virt. eigenvalues -- 1.72752 1.74368 1.75438 1.76153 1.76833 Alpha virt. eigenvalues -- 1.77668 1.78180 1.78978 1.79796 1.80645 Alpha virt. eigenvalues -- 1.81349 1.81789 1.82809 1.83175 1.84335 Alpha virt. eigenvalues -- 1.85123 1.86859 1.87612 1.88145 1.88609 Alpha virt. eigenvalues -- 1.89263 1.91077 1.91305 1.91762 1.92043 Alpha virt. eigenvalues -- 1.92839 1.92878 1.94627 1.94993 1.95785 Alpha virt. eigenvalues -- 1.95905 1.96531 1.96902 1.98003 1.99298 Alpha virt. eigenvalues -- 2.00122 2.00924 2.02379 2.02635 2.03207 Alpha virt. eigenvalues -- 2.04695 2.05185 2.05806 2.06470 2.06994 Alpha virt. eigenvalues -- 2.08315 2.09457 2.09952 2.10616 2.11420 Alpha virt. eigenvalues -- 2.12422 2.12782 2.14411 2.15592 2.16808 Alpha virt. eigenvalues -- 2.18613 2.19934 2.21917 2.22712 2.24304 Alpha virt. eigenvalues -- 2.24548 2.25492 2.26497 2.27547 2.28001 Alpha virt. eigenvalues -- 2.28004 2.29357 2.30266 2.30455 2.31259 Alpha virt. eigenvalues -- 2.31866 2.32608 2.34111 2.35167 2.36772 Alpha virt. eigenvalues -- 2.37344 2.38614 2.39217 2.39508 2.40247 Alpha virt. eigenvalues -- 2.42210 2.42864 2.43402 2.43967 2.44889 Alpha virt. eigenvalues -- 2.47010 2.47301 2.48107 2.49051 2.49382 Alpha virt. eigenvalues -- 2.49658 2.50936 2.51599 2.52508 2.52761 Alpha virt. eigenvalues -- 2.54621 2.55410 2.57064 2.58339 2.59364 Alpha virt. eigenvalues -- 2.59621 2.60235 2.61459 2.62276 2.63031 Alpha virt. eigenvalues -- 2.63525 2.64110 2.64308 2.65854 2.66429 Alpha virt. eigenvalues -- 2.66963 2.67991 2.69618 2.69964 2.70868 Alpha virt. eigenvalues -- 2.71959 2.74437 2.76197 2.77034 2.77696 Alpha virt. eigenvalues -- 2.80548 2.81483 2.82431 2.82977 2.83152 Alpha virt. eigenvalues -- 2.84845 2.87288 2.88860 2.90737 2.93867 Alpha virt. eigenvalues -- 2.95211 2.96375 2.97598 2.98479 3.04324 Alpha virt. eigenvalues -- 3.04987 3.06781 3.07125 3.09228 3.12472 Alpha virt. eigenvalues -- 3.14523 3.16606 3.18182 3.19256 3.21083 Alpha virt. eigenvalues -- 3.25542 3.26503 3.30666 3.33131 3.36179 Alpha virt. eigenvalues -- 3.39002 3.41468 3.41971 3.44677 3.44869 Alpha virt. eigenvalues -- 3.48598 3.51427 3.51980 3.57218 3.67735 Alpha virt. eigenvalues -- 3.79409 3.83775 3.94958 4.03739 4.04607 Alpha virt. eigenvalues -- 4.05987 4.08956 4.11965 4.13246 4.15298 Alpha virt. eigenvalues -- 4.15593 4.17657 4.18905 4.22879 4.23334 Alpha virt. eigenvalues -- 4.29094 4.32439 4.34575 4.38569 4.42097 Alpha virt. eigenvalues -- 4.42860 4.43461 4.47419 4.53861 4.62847 Alpha virt. eigenvalues -- 4.65029 4.71409 4.78800 4.90827 5.20539 Alpha virt. eigenvalues -- 5.48290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.184063 -0.000000 -0.000003 0.023031 -0.000980 0.000000 2 F -0.000000 9.112614 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.155914 0.000010 0.000001 0.000000 4 O 0.023031 0.000000 0.000010 8.204153 0.289944 -0.000059 5 H -0.000980 0.000000 0.000001 0.289944 0.372126 0.000004 6 N 0.000000 0.000000 0.000000 -0.000059 0.000004 6.777192 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068763 8 N -0.000029 -0.000000 -0.000364 -0.002492 -0.000185 -0.075527 9 N -0.074355 -0.000000 -0.000006 0.000235 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 0.000008 0.000001 0.449018 12 C 0.000002 -0.000000 -0.000009 0.004128 -0.000326 0.503678 13 C -0.000051 0.000000 -0.003585 -0.067617 0.008132 0.005678 14 C -0.002054 -0.000020 -0.002002 0.199068 -0.024655 -0.000043 15 C 0.000879 0.004395 -0.062898 -0.035737 -0.006017 -0.000087 16 C -0.000036 -0.042149 0.002023 -0.003668 0.004658 -0.000194 17 C -0.000009 0.272189 0.000157 0.000881 0.000014 -0.000009 18 C 0.000001 -0.042782 0.001844 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004070 -0.038989 -0.000078 0.000006 0.000001 20 C -0.000067 0.000027 0.237310 0.002489 0.000374 0.000009 21 C -0.073170 0.000000 -0.003006 -0.056184 -0.003690 -0.000000 22 C 0.265287 0.000000 0.000860 -0.007682 0.001166 0.000000 23 C 0.317217 0.000000 0.000000 0.000628 -0.000142 0.000000 24 C -0.070163 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001878 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000128 -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 -0.040850 33 H 0.000037 -0.000000 0.000000 0.004324 -0.000159 -0.029475 34 H -0.000060 -0.000942 -0.000016 0.007068 0.001083 0.000002 35 H -0.000000 0.000314 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004159 -0.000000 0.019366 0.002646 -0.000028 -0.000000 37 H -0.027196 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 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 0.000081 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013672 0.002871 -0.000191 -0.000177 43 H 0.001013 -0.000000 0.000154 -0.001372 -0.000272 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.074355 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002492 0.000235 0.000000 0.000008 0.004128 5 H 0.000001 -0.000185 0.000005 0.000000 0.000001 -0.000326 6 N -0.068763 -0.075527 -0.000000 0.000000 0.449018 0.503678 7 N 6.799618 0.282063 -0.000000 0.000000 0.467321 -0.104042 8 N 0.282063 6.742426 0.000000 0.000000 -0.114754 0.376705 9 N -0.000000 0.000000 6.938148 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.742163 0.000000 0.000000 11 C 0.467321 -0.114754 0.000000 0.000000 4.717460 -0.124666 12 C -0.104042 0.376705 -0.000000 0.000000 -0.124666 4.701703 13 C -0.051555 0.233437 -0.000029 -0.000000 0.008908 -0.041960 14 C -0.001318 -0.044412 0.002695 -0.000000 -0.000078 -0.001812 15 C 0.000820 -0.005891 -0.000091 -0.000000 0.000343 0.000396 16 C -0.000615 0.003784 -0.000001 0.000000 0.000164 0.001668 17 C 0.000027 -0.000120 -0.000000 0.000000 0.000074 0.000017 18 C -0.000038 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000032 -0.000192 -0.000001 0.000000 -0.000010 -0.000010 20 C 0.003507 -0.001980 -0.000020 0.000000 0.000066 -0.000028 21 C -0.000110 0.004735 -0.046058 0.000000 0.000001 0.000277 22 C -0.000001 -0.000002 0.368556 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109603 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464947 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063775 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005043 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000100 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099595 0.000000 0.000000 29 C -0.000000 0.000000 0.000618 -0.000067 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010071 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.889543 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4.968718 31 C 0.001111 0.005061 -0.040824 0.246465 -0.041249 0.004722 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 -0.000012 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004534 0.002207 0.000075 0.000001 0.000001 -0.000154 38 H -0.034643 0.374357 -0.029084 0.003279 0.000497 0.004084 39 H 0.002573 -0.026771 0.380350 -0.038272 0.003648 0.000529 40 H 0.002744 0.000451 0.003740 -0.039108 0.380910 -0.027046 41 H -0.038666 0.004211 0.000431 0.003416 -0.032012 0.378179 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 0.000037 -0.000060 -0.000000 0.004159 2 F 0.000000 -0.000000 -0.000000 -0.000942 0.000314 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 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C 0.000000 0.000000 -0.000005 0.003315 0.002914 -0.000357 21 C -0.000000 -0.000000 0.000038 0.000548 0.000002 0.347037 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.025978 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 0.000434 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000012 26 C 0.005061 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040824 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246465 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041249 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004722 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657463 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506387 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470744 0.000047 0.000000 -0.000001 34 H -0.000000 0.000000 0.000047 0.533621 -0.000146 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000146 0.559031 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.466847 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005185 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005319 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000366 43 H -0.000000 0.000005 0.001034 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027196 0.000013 -0.000000 -0.000000 0.000081 -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 0.013672 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002871 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004457 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028791 9 N 0.003624 0.000022 0.000001 -0.000003 0.015057 0.000002 10 N 0.000000 -0.000000 0.000522 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000045 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372787 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028880 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006364 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000036 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 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 0.001099 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000873 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000277 0.000178 23 C 0.361381 0.004185 0.000005 0.000001 0.000540 0.000000 24 C -0.006454 -0.010055 -0.000166 -0.000157 -0.011202 0.000000 25 C -0.004534 -0.034643 0.002573 0.002744 -0.038666 0.000000 26 C 0.002207 0.374357 -0.026771 0.000451 0.004211 0.000000 27 C 0.000075 -0.029084 0.380350 0.003740 0.000431 -0.000000 28 C 0.000001 0.003279 -0.038272 -0.039108 0.003416 0.000000 29 C 0.000001 0.000497 0.003648 0.380910 -0.032012 -0.000000 30 C -0.000154 0.004084 0.000529 -0.027046 0.378179 -0.000000 31 C 0.000000 -0.000195 -0.005185 -0.005319 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000084 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 0.000072 0.000366 37 H 0.429110 0.002427 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002427 0.519812 -0.004048 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004048 0.505570 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507170 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508145 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486124 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017088 43 1 S 0.001013 2 F -0.000000 3 F 0.000154 4 O -0.001372 5 H -0.000272 6 N 0.000118 7 N 0.002469 8 N -0.036023 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001047 13 C 0.387135 14 C -0.039389 15 C 0.005646 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002742 22 C 0.001094 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001034 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017088 43 H 0.498884 Mulliken charges: 1 1 S 0.450274 2 F -0.307715 3 F -0.320374 4 O -0.566720 5 H 0.359160 6 N -0.520515 7 N -0.289449 8 N -0.297305 9 N -0.495517 10 N -0.532805 11 C 0.186966 12 C 0.283846 13 C -0.073148 14 C 0.147745 15 C -0.005023 16 C -0.240735 17 C 0.348147 18 C -0.242929 19 C -0.209777 20 C 0.286849 21 C -0.062655 22 C 0.048391 23 C -0.343232 24 C 0.292073 25 C 0.054979 26 C -0.151174 27 C -0.114151 28 C 0.045708 29 C -0.108094 30 C -0.133888 31 C 0.288586 32 H 0.166824 33 H 0.192807 34 H 0.159030 35 H 0.143634 36 H 0.218301 37 H 0.237011 38 H 0.169459 39 H 0.181355 40 H 0.180213 41 H 0.176351 42 H 0.197019 43 H 0.200482 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.450274 2 F -0.307715 3 F -0.320374 4 O -0.207560 6 N -0.520515 7 N -0.289449 8 N -0.297305 9 N -0.495517 10 N -0.532805 11 C 0.353790 12 C 0.476653 13 C 0.324353 14 C 0.147745 15 C -0.005023 16 C -0.081706 17 C 0.348147 18 C -0.099295 19 C -0.209777 20 C 0.286849 21 C 0.155646 22 C 0.048391 23 C -0.106222 24 C 0.292073 25 C 0.054979 26 C 0.018285 27 C 0.067204 28 C 0.045708 29 C 0.072119 30 C 0.042463 31 C 0.288586 APT charges: 1 1 S 0.547912 2 F -0.827498 3 F -0.360827 4 O -0.545235 5 H 0.250078 6 N -0.642844 7 N -0.318185 8 N -0.396737 9 N 0.144579 10 N -0.623832 11 C 0.293733 12 C 0.438345 13 C 0.588818 14 C -0.018001 15 C 0.443541 16 C -0.287779 17 C 0.797379 18 C 0.703548 19 C -1.046524 20 C 0.099004 21 C 0.748740 22 C -0.201485 23 C -0.726649 24 C -0.216075 25 C 0.187570 26 C -0.182095 27 C 0.056301 28 C -0.105849 29 C -0.009037 30 C -0.222297 31 C 0.526443 32 H 0.075755 33 H 0.126216 34 H 0.121579 35 H -0.095684 36 H 0.085390 37 H 0.188897 38 H 0.098345 39 H 0.061448 40 H 0.065698 41 H 0.115081 42 H 0.068683 43 H -0.006449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.547912 2 F -0.827498 3 F -0.360827 4 O -0.295157 6 N -0.642844 7 N -0.318185 8 N -0.396737 9 N 0.144579 10 N -0.623832 11 C 0.369488 12 C 0.564561 13 C 0.651053 14 C -0.018001 15 C 0.443541 16 C -0.166200 17 C 0.797379 18 C 0.607864 19 C -1.046524 20 C 0.099004 21 C 0.834130 22 C -0.201485 23 C -0.537752 24 C -0.216075 25 C 0.187570 26 C -0.083750 27 C 0.117748 28 C -0.105849 29 C 0.056660 30 C -0.107216 31 C 0.526443 Electronic spatial extent (au): = 101909.3203 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6098 Y= -10.8765 Z= 8.4422 Tot= 13.7819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3362 YY= -340.0119 ZZ= -156.4837 XY= -8.7626 XZ= 43.4072 YZ= -28.1386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.9411 YY= -113.7346 ZZ= 69.7936 XY= -8.7626 XZ= 43.4072 YZ= -28.1386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.3311 YYY= -5956.6696 ZZZ= -4904.6917 XYY= -552.1932 XXY= -1396.8096 XXZ= -1138.9113 XZZ= 117.7319 YZZ= -2164.4108 YYZ= -2022.9612 XYZ= 221.9845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7837.0827 YYYY= -84508.7785 ZZZZ= -107869.6322 XXXY= -8337.9179 XXXZ= -5400.8046 YYYX= -10582.1186 YYYZ= -38152.9542 ZZZX= -489.9575 ZZZY= -50144.2219 XXYY= -12416.5811 XXZZ= -12294.2226 YYZZ= -34755.8367 XXYZ= -8942.0228 YYXZ= -832.6862 ZZXY= 324.7508 N-N= 2.801600153942D+03 E-N=-9.707813365492D+03 KE= 1.741004930850D+03 Exact polarizability: 228.514 -68.653 535.580 25.106-305.3371167.118 Approx polarizability: 315.713-218.0721242.865 238.581********2152.418 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 --- -5.7911 -2.3731 -0.0013 -0.0008 0.0015 6.0783 Low frequencies --- 12.4538 16.7573 28.8416 Diagonal vibrational polarizability: 361.8191034 239.3528475 423.1004999 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 -- 11.0987 16.5387 28.7859 Red. masses -- 5.2286 5.7339 8.2908 Frc consts -- 0.0004 0.0009 0.0040 IR Inten -- 0.8843 0.3271 3.6153 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.04 0.00 -0.00 -0.16 -0.07 -0.01 2 9 0.09 0.01 -0.13 0.11 -0.06 -0.15 -0.01 -0.05 0.07 3 9 -0.05 0.01 0.00 -0.12 0.02 0.01 0.06 -0.08 0.01 4 8 -0.07 0.01 -0.00 -0.04 0.01 0.00 0.06 -0.08 -0.00 5 1 -0.07 0.02 -0.02 -0.04 -0.00 -0.01 0.06 -0.09 -0.04 6 7 0.04 -0.03 0.07 0.06 0.04 0.07 0.00 0.25 -0.14 7 7 0.02 -0.02 0.05 0.01 0.04 0.06 0.10 0.16 0.10 8 7 -0.01 -0.01 0.05 -0.01 0.03 0.05 0.04 0.06 -0.01 9 7 -0.06 0.01 0.00 -0.07 -0.00 0.00 -0.03 -0.05 -0.01 10 7 0.11 -0.04 0.06 0.16 0.00 0.06 0.18 0.14 -0.01 11 6 0.05 -0.03 0.06 0.05 0.04 0.07 0.07 0.27 0.02 12 6 -0.00 -0.02 0.07 0.02 0.04 0.06 -0.02 0.12 -0.15 13 6 -0.05 0.00 0.04 -0.05 0.03 0.04 0.05 -0.06 0.02 14 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.05 -0.08 0.01 15 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.03 0.04 -0.07 0.03 16 6 0.02 0.01 -0.07 0.02 -0.02 -0.07 0.02 -0.07 0.04 17 6 0.05 0.01 -0.10 0.05 -0.04 -0.11 0.00 -0.06 0.05 18 6 0.06 0.01 -0.10 0.02 -0.04 -0.11 0.01 -0.06 0.07 19 6 0.02 0.01 -0.07 -0.04 -0.02 -0.07 0.02 -0.07 0.05 20 6 -0.02 0.01 -0.03 -0.06 -0.01 -0.03 0.04 -0.07 0.03 21 6 -0.08 0.02 -0.01 -0.09 0.01 -0.00 0.03 -0.09 0.01 22 6 -0.07 0.01 -0.01 -0.07 0.00 -0.00 -0.04 -0.08 -0.01 23 6 -0.04 0.01 -0.00 -0.02 -0.01 0.00 -0.20 -0.05 -0.02 24 6 -0.03 0.01 0.00 -0.04 -0.01 0.00 -0.11 -0.04 -0.02 25 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.08 -0.01 -0.02 26 6 0.22 0.01 0.06 -0.19 -0.02 -0.03 -0.02 0.02 0.01 27 6 0.25 -0.00 0.07 -0.15 -0.02 -0.02 0.04 0.06 0.02 28 6 0.06 -0.02 0.04 0.07 -0.00 0.04 0.04 0.06 -0.02 29 6 -0.16 -0.03 -0.01 0.24 0.01 0.08 -0.03 0.03 -0.06 30 6 -0.19 -0.02 -0.02 0.19 0.01 0.07 -0.08 -0.00 -0.06 31 6 0.09 -0.03 0.05 0.12 -0.00 0.05 0.11 0.10 -0.01 32 1 0.08 -0.04 0.07 0.08 0.04 0.07 0.11 0.37 0.07 33 1 -0.03 -0.01 0.07 0.01 0.03 0.06 -0.07 0.06 -0.26 34 1 0.02 0.01 -0.07 0.05 -0.03 -0.07 0.01 -0.07 0.03 35 1 0.09 0.01 -0.14 0.05 -0.06 -0.15 -0.01 -0.05 0.09 36 1 -0.09 0.02 -0.01 -0.12 0.01 -0.01 0.08 -0.09 0.02 37 1 -0.04 0.01 -0.00 0.02 -0.01 0.00 -0.28 -0.04 -0.02 38 1 0.38 0.03 0.09 -0.37 -0.04 -0.07 -0.01 0.02 0.04 39 1 0.42 0.01 0.11 -0.28 -0.03 -0.05 0.09 0.08 0.05 40 1 -0.31 -0.04 -0.03 0.41 0.03 0.12 -0.03 0.04 -0.08 41 1 -0.35 -0.02 -0.05 0.33 0.02 0.10 -0.13 -0.03 -0.09 42 1 -0.05 -0.00 0.04 -0.07 0.04 0.05 0.05 -0.08 0.11 43 1 -0.07 0.00 0.06 -0.06 0.04 0.06 0.04 -0.13 -0.03 4 5 6 A A A Frequencies -- 31.2110 44.0152 44.6926 Red. masses -- 8.4787 8.1162 7.8375 Frc consts -- 0.0049 0.0093 0.0092 IR Inten -- 0.8742 2.3731 2.6055 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.08 0.13 -0.09 0.03 -0.03 -0.07 -0.01 2 9 -0.18 -0.01 0.16 -0.12 0.16 -0.03 0.19 0.05 -0.11 3 9 0.01 0.04 -0.07 -0.04 -0.04 0.06 -0.13 0.03 0.21 4 8 0.07 0.04 -0.03 -0.12 -0.04 -0.08 0.06 -0.00 -0.03 5 1 0.08 0.02 -0.08 -0.12 -0.04 -0.00 0.07 -0.01 -0.05 6 7 0.30 -0.11 0.16 0.17 0.03 0.06 0.04 -0.05 0.02 7 7 0.02 -0.06 -0.05 0.11 0.01 0.10 -0.23 -0.03 -0.11 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.03 9 7 -0.04 0.03 -0.05 -0.06 -0.10 -0.03 0.04 -0.07 0.00 10 7 0.16 -0.05 0.02 -0.04 0.19 -0.12 0.05 0.16 -0.07 11 6 0.15 -0.13 0.03 0.22 0.04 0.10 -0.21 -0.07 -0.08 12 6 0.27 -0.02 0.15 0.03 -0.01 0.02 0.16 -0.00 0.05 13 6 0.04 0.08 -0.00 -0.09 -0.06 0.04 0.03 0.04 -0.03 14 6 0.04 0.04 -0.03 -0.11 -0.05 -0.04 0.05 -0.01 0.01 15 6 -0.00 0.02 -0.01 -0.07 -0.00 -0.03 0.02 0.02 0.05 16 6 -0.05 0.01 0.05 -0.09 0.05 -0.05 0.11 0.03 -0.04 17 6 -0.13 -0.00 0.10 -0.09 0.10 -0.01 0.09 0.04 -0.01 18 6 -0.15 -0.00 0.10 -0.07 0.11 0.04 -0.04 0.04 0.12 19 6 -0.10 0.01 0.04 -0.04 0.05 0.06 -0.12 0.04 0.20 20 6 -0.03 0.02 -0.02 -0.05 0.00 0.03 -0.08 0.03 0.16 21 6 0.01 0.04 -0.03 -0.13 -0.08 -0.03 0.06 -0.05 0.02 22 6 -0.04 0.03 -0.05 -0.04 -0.10 -0.02 0.03 -0.07 0.00 23 6 -0.13 0.02 -0.09 0.19 -0.09 0.05 -0.06 -0.07 -0.01 24 6 -0.08 0.02 -0.06 0.06 -0.09 0.01 -0.01 -0.06 -0.01 25 6 -0.06 0.00 -0.05 0.05 -0.05 -0.01 -0.02 -0.04 -0.02 26 6 -0.04 -0.01 -0.06 0.04 -0.01 0.03 -0.00 -0.00 0.01 27 6 0.01 -0.02 -0.04 0.02 0.05 0.00 0.01 0.04 0.00 28 6 0.04 -0.02 -0.02 0.01 0.05 -0.06 0.01 0.05 -0.04 29 6 0.01 -0.01 -0.01 0.02 0.01 -0.09 -0.01 0.01 -0.08 30 6 -0.04 0.00 -0.03 0.04 -0.04 -0.07 -0.02 -0.03 -0.06 31 6 0.10 -0.04 0.00 -0.01 0.12 -0.09 0.03 0.10 -0.06 32 1 0.12 -0.20 -0.01 0.33 0.07 0.14 -0.37 -0.11 -0.13 33 1 0.36 0.02 0.24 -0.05 -0.02 -0.02 0.37 0.02 0.12 34 1 -0.04 0.01 0.05 -0.12 0.05 -0.08 0.20 0.03 -0.13 35 1 -0.21 -0.01 0.16 -0.06 0.14 0.07 -0.06 0.04 0.14 36 1 0.03 0.04 -0.02 -0.20 -0.08 -0.03 0.07 -0.06 0.06 37 1 -0.18 0.01 -0.11 0.32 -0.08 0.09 -0.11 -0.06 -0.02 38 1 -0.05 -0.01 -0.08 0.03 -0.02 0.07 0.01 -0.01 0.04 39 1 0.03 -0.03 -0.05 0.01 0.08 0.03 0.02 0.07 0.03 40 1 0.03 -0.01 0.01 0.02 0.02 -0.14 -0.02 0.02 -0.11 41 1 -0.05 0.01 -0.03 0.05 -0.08 -0.09 -0.03 -0.06 -0.09 42 1 -0.01 0.10 -0.06 -0.09 -0.06 0.08 -0.01 0.05 -0.06 43 1 0.04 0.15 0.05 -0.14 -0.08 0.05 0.08 0.08 -0.03 7 8 9 A A A Frequencies -- 59.0375 63.2070 85.8940 Red. masses -- 8.1865 7.1580 8.1016 Frc consts -- 0.0168 0.0168 0.0352 IR Inten -- 0.2507 0.6538 0.4628 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.01 0.05 0.12 0.02 0.00 -0.05 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.03 -0.01 -0.03 -0.08 0.11 3 9 0.12 -0.03 -0.06 -0.08 0.06 0.07 -0.02 0.10 -0.04 4 8 0.02 -0.00 0.01 0.05 0.04 0.01 0.08 0.10 0.04 5 1 0.02 -0.02 0.07 0.05 0.03 0.02 0.10 0.06 -0.03 6 7 -0.02 0.03 0.03 -0.17 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.21 0.02 -0.01 0.27 -0.05 -0.00 0.07 0.03 0.04 8 7 -0.00 0.03 0.03 0.01 -0.03 -0.02 0.02 0.09 0.09 9 7 -0.18 -0.03 -0.03 -0.06 0.01 -0.03 0.02 -0.09 0.04 10 7 0.27 0.05 0.06 0.22 0.00 0.04 -0.04 0.24 -0.17 11 6 -0.21 0.02 -0.02 0.15 -0.09 -0.00 -0.07 -0.06 0.06 12 6 0.11 0.03 0.05 -0.25 -0.05 -0.04 -0.15 0.04 0.14 13 6 0.00 0.01 0.03 0.04 0.04 -0.03 0.02 0.17 0.07 14 6 -0.00 0.00 0.02 0.05 0.04 0.00 0.02 0.11 0.05 15 6 0.01 0.00 0.00 0.03 0.02 0.02 0.01 0.07 0.03 16 6 -0.04 0.01 0.04 0.07 0.01 -0.01 -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 -0.10 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.13 0.02 0.12 0.08 0.01 -0.14 20 6 0.10 -0.00 -0.05 -0.06 0.03 0.07 0.03 0.06 -0.05 21 6 -0.06 -0.00 0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.03 0.00 23 6 0.11 -0.03 0.03 0.03 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.10 -0.03 -0.01 -0.06 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.16 -0.03 -0.03 -0.12 -0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.03 -0.02 -0.12 -0.01 -0.05 0.05 -0.10 0.03 27 6 -0.09 -0.01 -0.01 -0.08 -0.01 -0.04 0.05 -0.05 0.02 28 6 -0.05 -0.01 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.10 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.18 -0.03 -0.04 -0.14 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.11 0.02 0.02 0.08 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.36 0.02 -0.05 0.30 -0.12 0.01 -0.06 -0.12 0.03 33 1 0.28 0.03 0.09 -0.49 -0.04 -0.06 -0.22 0.08 0.19 34 1 -0.12 0.01 0.10 0.15 0.01 -0.05 -0.04 0.03 0.15 35 1 0.17 0.04 -0.11 -0.15 -0.03 0.14 0.11 -0.06 -0.16 36 1 -0.15 -0.00 -0.02 0.01 0.03 0.00 -0.03 0.04 0.11 37 1 0.24 -0.03 0.06 0.06 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.17 -0.03 -0.02 -0.12 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.06 -0.00 0.00 -0.05 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.10 -0.02 -0.04 -0.09 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.20 -0.04 -0.06 -0.16 -0.00 -0.05 0.06 -0.17 -0.08 42 1 0.00 0.01 0.05 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.00 -0.01 0.02 0.06 0.08 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.4655 127.5563 138.9309 Red. masses -- 6.7476 7.7833 9.5572 Frc consts -- 0.0434 0.0746 0.1087 IR Inten -- 3.7924 1.3375 2.5845 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 -0.02 2 9 -0.04 -0.01 0.02 0.07 -0.04 -0.07 -0.14 0.02 0.07 3 9 -0.12 0.04 0.09 0.10 0.04 -0.19 -0.18 -0.01 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.03 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.14 0.05 -0.04 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 0.01 -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 -0.08 0.05 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.22 0.03 0.10 0.29 0.00 0.01 10 7 0.09 0.08 0.04 0.15 0.21 -0.04 0.17 -0.27 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.04 0.12 12 6 0.00 0.01 -0.09 0.06 -0.04 -0.02 0.01 -0.00 0.11 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.00 -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 0.01 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.11 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.15 -0.01 0.06 0.08 -0.00 -0.09 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.04 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 0.17 -0.03 -0.00 23 6 -0.07 -0.03 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.04 -0.03 0.06 0.13 -0.01 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.03 -0.07 0.03 0.08 0.07 -0.07 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 0.13 0.09 -0.20 0.06 0.11 33 1 -0.05 0.03 -0.08 0.11 -0.08 -0.08 0.05 -0.01 0.09 34 1 -0.17 0.02 0.15 0.10 0.02 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.14 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.03 -0.00 37 1 -0.17 -0.03 0.00 -0.06 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 -0.00 -0.08 0.02 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.12 40 1 -0.09 -0.02 0.01 -0.15 -0.10 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.08 0.03 0.04 0.05 -0.13 42 1 -0.10 0.08 -0.21 0.11 -0.19 0.14 0.01 -0.05 0.17 43 1 0.02 0.12 -0.16 -0.12 -0.27 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 153.9631 164.5983 174.2576 Red. masses -- 8.4161 8.8334 9.3686 Frc consts -- 0.1175 0.1410 0.1676 IR Inten -- 11.1012 19.1726 1.5336 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 -0.08 -0.02 0.09 -0.01 0.02 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.14 -0.05 -0.13 -0.04 0.11 3 9 -0.17 0.05 0.24 -0.08 -0.21 0.14 -0.14 0.24 -0.04 4 8 -0.16 0.02 0.11 0.17 -0.07 -0.02 -0.02 0.02 -0.22 5 1 -0.19 0.12 0.11 0.19 -0.16 -0.16 -0.05 0.07 -0.03 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.09 7 7 -0.06 -0.05 0.07 0.06 0.02 -0.01 0.07 -0.04 0.04 8 7 -0.03 -0.14 -0.01 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.14 0.08 -0.05 0.04 0.11 -0.01 -0.01 -0.05 -0.01 10 7 -0.07 0.08 -0.13 0.04 0.31 -0.06 -0.07 0.09 0.07 11 6 0.01 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.01 0.03 0.04 0.10 -0.06 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.02 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.02 0.05 0.01 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.07 -0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.01 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.02 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.08 -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 0.02 0.06 -0.09 0.02 0.10 -0.02 -0.07 -0.02 0.08 24 6 -0.08 0.04 -0.07 0.05 0.11 -0.00 -0.06 -0.01 0.03 25 6 -0.04 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.01 0.05 26 6 0.01 -0.04 -0.08 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.05 -0.03 -0.16 0.00 0.02 -0.01 0.09 28 6 0.10 -0.07 -0.02 -0.07 -0.18 0.09 0.02 -0.01 0.13 29 6 0.07 -0.04 -0.00 -0.06 -0.11 0.15 0.01 -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 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.01 0.01 0.12 32 1 -0.00 0.15 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 0.16 -0.08 -0.09 34 1 0.06 -0.01 0.09 -0.05 -0.08 -0.18 0.27 0.09 -0.18 35 1 0.18 -0.06 -0.11 0.07 0.05 -0.00 -0.14 0.00 -0.02 36 1 0.04 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.11 0.00 0.10 -0.02 -0.10 -0.00 0.10 38 1 -0.00 -0.03 -0.11 0.05 -0.03 -0.10 -0.05 0.01 0.06 39 1 0.11 -0.08 -0.05 -0.03 -0.23 -0.06 0.04 -0.03 0.08 40 1 0.09 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.13 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.03 0.11 42 1 0.15 -0.23 0.09 -0.05 0.09 -0.02 0.17 -0.12 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.13 0.04 0.02 -0.17 0.03 16 17 18 A A A Frequencies -- 189.9942 220.9779 239.3520 Red. masses -- 7.5066 7.2596 6.9401 Frc consts -- 0.1597 0.2089 0.2343 IR Inten -- 3.4441 8.8231 5.4573 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 -0.10 2 9 0.03 -0.07 0.11 0.14 -0.06 -0.02 0.05 0.04 -0.12 3 9 0.00 0.08 0.04 0.01 0.09 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.04 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.09 -0.02 -0.06 0.08 0.10 -0.04 -0.04 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.05 0.13 -0.05 0.06 8 7 -0.02 -0.01 -0.05 0.05 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.01 10 7 0.18 0.02 0.06 0.04 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 -0.02 12 6 -0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.06 13 6 0.02 -0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 -0.00 -0.02 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.14 -0.00 0.10 16 6 0.08 0.02 0.02 -0.19 0.05 0.21 -0.26 0.01 0.18 17 6 0.05 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.07 19 6 0.03 0.01 0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.03 21 6 -0.12 -0.02 -0.04 0.03 -0.11 -0.03 0.06 0.02 -0.01 22 6 -0.25 -0.02 -0.07 0.01 -0.08 -0.03 -0.04 0.05 -0.02 23 6 0.28 0.01 0.08 -0.04 0.09 0.09 0.07 -0.03 -0.07 24 6 0.17 0.01 0.05 0.00 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 -0.07 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 -0.14 -0.03 0.07 0.09 28 6 -0.22 -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 0.04 0.01 0.12 0.01 0.01 -0.07 0.02 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.05 -0.03 0.08 0.06 32 1 0.04 -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 -0.11 34 1 0.11 0.02 0.02 -0.23 0.05 0.27 -0.35 0.01 0.22 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.13 0.01 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.13 0.03 -0.03 37 1 0.53 0.02 0.15 -0.08 0.14 0.15 0.14 -0.06 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.29 -0.03 -0.02 0.17 39 1 -0.21 -0.01 -0.04 0.04 -0.21 -0.20 -0.04 0.10 0.11 40 1 -0.18 -0.01 -0.04 -0.04 -0.06 0.19 0.00 0.02 -0.08 41 1 0.17 0.01 0.05 -0.00 0.20 0.08 0.02 -0.09 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 0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 274.8946 285.1334 293.9046 Red. masses -- 10.6526 6.0893 6.7854 Frc consts -- 0.4743 0.2917 0.3453 IR Inten -- 4.9218 3.4906 4.0074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.18 -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 -0.01 3 9 -0.10 0.11 -0.11 -0.00 -0.03 -0.00 -0.04 0.13 -0.05 4 8 0.19 0.02 0.42 -0.10 0.03 0.11 0.34 -0.09 -0.08 5 1 0.22 -0.06 0.18 -0.12 0.13 -0.04 0.39 -0.35 -0.19 6 7 0.02 0.01 -0.10 -0.04 -0.01 -0.01 0.08 0.04 0.01 7 7 0.01 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.04 -0.11 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.13 -0.01 0.04 0.06 0.00 0.03 0.09 0.02 0.02 10 7 0.10 -0.05 -0.14 -0.12 -0.02 -0.08 -0.07 0.00 -0.00 11 6 -0.01 0.03 -0.02 -0.02 -0.02 -0.05 0.03 0.05 0.12 12 6 0.06 -0.08 -0.10 0.06 0.04 0.01 -0.12 -0.10 -0.04 13 6 0.10 -0.02 0.01 0.03 0.02 -0.01 -0.02 -0.02 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.00 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.02 -0.07 -0.01 -0.00 -0.01 0.00 0.02 0.00 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 -0.01 0.00 -0.01 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 0.12 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.08 -0.00 0.13 0.29 0.01 0.13 0.12 0.01 -0.00 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 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 -0.10 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.00 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.09 0.01 0.04 32 1 -0.04 0.10 0.01 -0.07 -0.06 -0.08 0.14 0.15 0.19 33 1 0.10 -0.12 -0.16 0.08 0.06 0.04 -0.15 -0.15 -0.14 34 1 -0.04 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.05 0.01 -0.07 0.00 -0.01 -0.02 0.00 0.01 -0.02 36 1 -0.04 0.07 0.17 0.18 0.00 0.11 -0.06 -0.03 -0.10 37 1 -0.10 0.03 0.17 0.50 0.03 0.19 0.17 0.01 -0.01 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.17 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.02 -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 -0.07 -0.28 -0.01 -0.08 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.08 0.01 0.02 0.02 0.01 -0.02 -0.11 43 1 0.09 -0.01 0.02 0.03 0.02 -0.01 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 311.8926 344.4412 360.6074 Red. masses -- 10.5043 8.0539 4.5327 Frc consts -- 0.6020 0.5630 0.3473 IR Inten -- 8.0288 29.5038 16.7339 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.21 -0.18 0.01 0.06 -0.05 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.15 -0.06 -0.06 0.03 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.31 -0.10 0.00 -0.11 -0.01 4 8 -0.03 0.04 0.35 -0.11 -0.27 0.05 -0.00 0.10 -0.16 5 1 -0.02 0.12 -0.10 -0.13 -0.19 0.08 -0.03 0.18 -0.05 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 0.02 0.09 -0.09 -0.08 0.00 0.04 8 7 -0.05 -0.01 0.01 -0.00 0.14 -0.02 -0.10 -0.00 0.01 9 7 0.03 -0.13 -0.19 -0.06 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.06 12 6 -0.02 -0.01 0.01 -0.03 0.11 0.10 -0.08 0.00 0.04 13 6 0.02 0.00 0.01 -0.04 -0.08 0.01 0.06 -0.02 0.02 14 6 0.04 0.07 0.04 0.01 -0.26 0.03 0.09 0.06 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.00 -0.03 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 0.00 -0.03 -0.05 19 6 -0.01 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.01 -0.01 20 6 -0.02 0.00 -0.02 0.06 -0.05 0.06 -0.06 -0.01 -0.00 21 6 0.08 0.04 -0.00 0.17 -0.12 -0.01 0.34 -0.00 0.11 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.00 -0.00 0.00 0.01 23 6 0.07 -0.07 -0.13 0.04 0.02 -0.04 0.09 -0.00 0.03 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.07 -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 0.01 -0.01 0.02 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 -0.04 -0.01 -0.01 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.04 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.05 -0.01 -0.02 32 1 0.03 0.03 0.04 0.03 -0.14 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 -0.00 -0.06 0.18 0.20 -0.11 0.00 0.04 34 1 -0.03 -0.02 0.02 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.06 -0.04 0.02 0.03 -0.04 -0.09 36 1 0.08 0.02 0.16 0.42 -0.11 -0.13 0.67 -0.02 0.22 37 1 0.10 -0.05 -0.09 0.10 0.01 -0.04 0.24 -0.00 0.07 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.05 0.29 0.20 0.04 -0.04 0.00 0.07 0.01 0.02 42 1 0.06 -0.00 -0.01 -0.22 -0.05 0.17 0.19 -0.06 0.07 43 1 0.02 -0.00 0.00 0.10 -0.07 -0.09 0.03 -0.13 -0.05 25 26 27 A A A Frequencies -- 379.4243 394.5937 400.7518 Red. masses -- 7.6968 3.0229 3.0314 Frc consts -- 0.6528 0.2773 0.2868 IR Inten -- 2.5209 34.5451 3.3461 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 0.01 -0.01 0.01 2 9 0.06 -0.01 -0.19 -0.06 0.09 -0.05 -0.05 0.11 -0.05 3 9 -0.07 0.04 0.19 0.04 0.06 -0.00 -0.01 0.03 -0.01 4 8 -0.01 0.04 -0.01 -0.07 0.06 -0.08 0.02 0.11 -0.08 5 1 -0.01 0.07 0.05 -0.10 0.11 0.20 0.00 0.11 0.16 6 7 0.01 0.00 0.02 -0.00 0.02 -0.06 0.01 -0.02 0.02 7 7 -0.03 0.00 -0.00 0.01 -0.05 0.07 -0.01 0.03 -0.06 8 7 -0.03 0.01 -0.00 0.03 -0.09 0.03 -0.03 0.05 -0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.02 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 0.02 -0.03 -0.03 12 6 -0.02 0.01 0.01 0.04 -0.07 -0.05 -0.03 0.04 0.01 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 0.09 -0.11 0.05 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 0.03 0.09 0.01 15 6 0.10 0.03 -0.10 -0.02 -0.01 0.04 0.01 0.00 0.02 16 6 -0.10 0.00 0.06 0.05 -0.09 0.01 0.00 -0.09 0.07 17 6 -0.23 -0.04 0.12 0.04 -0.11 0.01 0.04 -0.10 0.03 18 6 -0.25 -0.05 0.23 0.05 -0.11 0.07 0.07 -0.11 0.02 19 6 0.26 -0.07 -0.24 0.04 -0.08 0.02 -0.02 -0.04 0.02 20 6 0.27 0.00 -0.19 0.03 -0.01 0.06 -0.02 -0.00 0.04 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 -0.13 0.05 -0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.04 -0.01 0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.03 0.02 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 -0.04 -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 0.01 0.00 0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 0.01 -0.01 31 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.01 0.01 32 1 0.03 -0.00 0.01 -0.06 0.10 0.05 0.05 -0.07 -0.04 33 1 -0.03 0.01 0.01 0.06 -0.12 -0.12 -0.04 0.06 0.05 34 1 -0.08 -0.00 0.11 0.15 -0.10 0.05 0.05 -0.10 0.14 35 1 -0.43 0.01 0.46 0.01 -0.13 0.09 0.06 -0.17 -0.02 36 1 0.05 0.01 0.02 -0.01 0.01 0.03 -0.31 0.05 -0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.01 -0.11 -0.02 -0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 0.02 -0.01 39 1 0.01 0.00 0.01 -0.00 -0.01 -0.02 -0.09 -0.02 -0.04 40 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.09 0.01 -0.02 42 1 0.08 -0.03 0.04 -0.32 0.27 -0.41 0.40 -0.23 0.34 43 1 0.02 -0.07 -0.02 0.09 0.54 0.15 -0.10 -0.48 -0.12 28 29 30 A A A Frequencies -- 405.2787 443.9873 450.5750 Red. masses -- 2.9283 9.0620 6.4457 Frc consts -- 0.2834 1.0525 0.7710 IR Inten -- 0.0080 425.2946 66.9027 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.04 -0.06 -0.00 0.06 -0.08 2 9 0.00 -0.01 0.01 -0.18 -0.20 -0.15 0.08 0.08 0.07 3 9 0.00 -0.00 0.00 0.23 0.11 0.16 -0.10 -0.04 -0.09 4 8 -0.00 -0.01 0.01 0.09 -0.00 -0.00 0.01 -0.04 -0.07 5 1 -0.00 -0.01 -0.02 0.11 -0.15 0.18 0.04 -0.07 -0.38 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.03 0.01 -0.03 0.04 -0.00 -0.03 8 7 0.00 -0.01 0.00 0.03 0.02 -0.01 0.03 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.01 -0.07 0.10 0.01 -0.11 0.20 10 7 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.07 0.02 -0.06 11 6 -0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 12 6 0.00 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.00 -0.02 13 6 -0.01 0.01 -0.01 -0.02 -0.05 0.02 -0.02 -0.02 0.02 14 6 -0.00 -0.01 -0.00 -0.05 0.01 0.06 -0.05 -0.03 0.05 15 6 -0.00 -0.00 -0.00 -0.09 0.08 0.06 -0.02 -0.05 0.05 16 6 -0.00 0.01 -0.01 -0.04 0.17 -0.12 0.07 -0.05 -0.00 17 6 -0.01 0.01 -0.00 -0.13 -0.02 -0.25 0.05 0.03 0.10 18 6 -0.01 0.01 -0.00 -0.03 0.01 -0.08 -0.04 0.02 0.06 19 6 0.00 0.00 -0.00 0.01 -0.22 0.09 0.06 0.06 -0.10 20 6 0.00 -0.00 -0.00 0.09 0.08 0.23 -0.05 -0.05 -0.08 21 6 0.02 -0.01 0.00 -0.03 0.01 0.08 -0.07 -0.02 0.10 22 6 -0.01 0.00 -0.00 -0.01 0.01 0.08 0.01 0.01 0.15 23 6 0.01 0.00 0.00 0.03 -0.10 0.01 0.08 -0.16 0.00 24 6 0.00 0.00 -0.00 -0.01 -0.11 0.06 -0.06 -0.15 0.11 25 6 -0.01 -0.00 -0.00 -0.03 0.09 -0.02 -0.14 0.13 -0.02 26 6 0.20 0.01 0.05 0.01 0.08 -0.06 0.01 0.10 -0.06 27 6 -0.20 -0.02 -0.05 0.03 0.00 -0.04 0.09 0.01 -0.03 28 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 0.00 0.05 0.04 0.06 0.09 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.12 0.00 -0.02 0.18 0.01 31 6 -0.00 0.00 0.00 -0.02 -0.09 0.00 -0.11 -0.14 -0.05 32 1 -0.00 0.01 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 33 1 0.00 -0.01 -0.00 0.04 0.02 0.01 0.05 0.00 -0.02 34 1 -0.01 0.01 -0.02 0.03 0.16 -0.03 0.08 -0.04 -0.13 35 1 -0.01 0.02 0.00 0.04 0.27 0.03 -0.11 -0.07 0.07 36 1 0.06 -0.01 0.01 -0.03 0.01 0.08 -0.10 -0.01 0.05 37 1 -0.01 0.01 0.00 0.06 -0.17 -0.08 0.17 -0.26 -0.12 38 1 0.46 0.04 0.12 0.05 0.09 -0.13 0.11 0.13 -0.16 39 1 -0.42 -0.03 -0.10 0.05 -0.03 -0.06 0.20 -0.02 -0.03 40 1 0.45 0.04 0.11 0.01 0.04 0.12 0.15 0.08 0.22 41 1 -0.42 -0.04 -0.10 -0.00 0.15 0.03 0.05 0.22 0.06 42 1 -0.04 0.03 -0.04 0.12 -0.10 0.15 -0.02 -0.02 0.05 43 1 0.02 0.06 0.01 -0.12 -0.21 -0.04 -0.02 -0.04 0.00 31 32 33 A A A Frequencies -- 461.4614 484.8218 500.5373 Red. masses -- 5.4700 5.3311 1.1826 Frc consts -- 0.6863 0.7383 0.1746 IR Inten -- 0.5454 13.2988 39.4042 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 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.04 0.02 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.03 -0.07 0.01 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.08 -0.10 0.14 0.12 -0.02 -0.10 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 9 7 -0.10 -0.05 0.05 -0.02 -0.05 0.06 -0.00 -0.01 -0.00 10 7 -0.11 -0.00 -0.05 0.00 0.00 -0.04 -0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 0.00 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.24 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.16 0.01 0.11 0.01 0.01 -0.00 17 6 0.01 0.04 0.00 -0.01 0.03 -0.01 0.04 0.02 -0.02 18 6 -0.05 0.04 0.01 0.09 0.03 -0.11 -0.03 0.02 -0.01 19 6 0.04 0.00 -0.07 -0.21 -0.04 0.23 -0.01 0.00 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.01 0.00 -0.02 21 6 0.07 -0.02 0.07 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.00 30 6 0.01 0.07 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.03 0.07 0.03 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.48 0.01 0.29 -0.02 0.01 0.11 35 1 -0.11 0.03 0.06 0.21 0.05 -0.22 -0.09 0.01 0.05 36 1 0.19 -0.02 0.07 -0.05 0.01 -0.02 -0.01 0.01 -0.03 37 1 -0.21 -0.11 -0.13 0.00 -0.12 -0.05 0.03 -0.02 -0.00 38 1 -0.13 0.04 -0.10 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.05 -0.13 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.04 -0.05 0.03 0.05 0.03 -0.00 -0.01 41 1 -0.17 0.07 -0.02 -0.02 0.07 0.01 0.00 0.01 -0.00 42 1 -0.05 0.01 -0.02 -0.08 0.11 -0.14 -0.03 -0.01 0.00 43 1 0.05 0.04 0.00 0.19 0.22 0.04 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 535.4841 544.3348 559.2082 Red. masses -- 6.0966 6.8738 6.3097 Frc consts -- 1.0300 1.2000 1.1625 IR Inten -- 902.3325 59.0533 1.4118 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.02 0.13 0.12 -0.07 -0.03 -0.01 2 9 -0.06 0.02 -0.06 -0.02 0.01 -0.02 0.03 -0.01 0.04 3 9 0.10 -0.04 0.10 0.03 -0.01 0.04 -0.02 0.05 -0.01 4 8 0.07 -0.10 0.07 0.01 -0.03 0.02 0.06 0.04 -0.02 5 1 0.10 -0.30 0.11 0.05 -0.08 -0.47 0.10 -0.15 -0.04 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 0.01 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 -0.01 -0.02 0.02 -0.01 -0.04 0.05 -0.14 0.01 -0.03 10 7 0.02 -0.04 -0.09 -0.07 0.11 0.23 -0.10 -0.02 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 12 6 0.03 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 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.00 0.17 -0.11 0.01 0.06 -0.04 -0.05 -0.04 -0.02 16 6 0.03 -0.07 0.07 0.01 -0.03 0.03 -0.02 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.01 -0.06 0.01 0.04 0.01 -0.01 18 6 0.06 -0.15 0.04 0.03 -0.06 0.01 0.04 0.01 0.05 19 6 -0.13 0.31 -0.03 -0.06 0.11 -0.00 0.02 -0.03 0.07 20 6 -0.00 0.23 -0.12 0.01 0.08 -0.05 0.07 -0.05 -0.03 21 6 0.06 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.02 -0.00 -0.02 0.02 0.03 0.36 0.03 0.09 23 6 0.01 0.00 -0.04 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.04 0.02 0.04 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.09 0.06 -0.06 -0.19 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.08 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.07 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.04 0.03 -0.10 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.05 0.06 0.05 -0.10 -0.15 0.10 0.00 0.02 31 6 0.04 -0.03 -0.08 -0.04 -0.01 0.25 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.08 0.00 0.01 34 1 0.14 -0.08 0.31 0.04 -0.03 0.07 -0.13 -0.04 0.01 35 1 0.03 -0.38 -0.11 0.03 -0.15 -0.05 0.01 0.04 0.10 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.22 0.09 -0.03 37 1 0.09 -0.02 -0.04 0.01 -0.16 0.01 0.24 0.02 0.08 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.31 0.03 0.07 39 1 -0.06 0.04 0.10 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.05 0.04 0.10 0.06 -0.07 -0.28 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.05 -0.11 0.29 0.03 0.07 42 1 -0.14 -0.04 0.03 -0.05 -0.01 0.01 0.00 -0.09 0.12 43 1 -0.17 -0.06 -0.01 -0.06 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 568.1174 570.7911 581.7560 Red. masses -- 3.7239 6.7748 3.7316 Frc consts -- 0.7082 1.3005 0.7441 IR Inten -- 58.9556 2.6527 66.5369 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.00 0.05 -0.00 0.03 0.01 -0.00 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.02 -0.03 0.02 0.00 3 9 -0.04 0.02 0.01 0.02 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.12 -0.24 -0.04 0.04 0.05 -0.04 0.07 -0.08 6 7 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.01 -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 0.03 0.02 0.01 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.05 0.01 0.01 0.07 0.02 0.02 14 6 -0.10 0.05 0.01 0.04 -0.03 0.02 0.06 -0.02 0.04 15 6 -0.08 -0.02 0.04 0.04 0.02 -0.01 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.03 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.00 -0.17 -0.06 -0.01 0.05 0.11 -0.01 -0.10 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.03 -0.05 -0.01 -0.01 19 6 -0.02 -0.03 0.06 -0.02 0.01 -0.03 -0.03 -0.02 -0.04 20 6 0.14 -0.04 -0.11 -0.04 0.03 0.02 0.01 0.02 -0.03 21 6 0.05 0.04 0.06 -0.03 -0.04 0.00 -0.03 -0.04 -0.00 22 6 -0.11 0.01 -0.02 0.00 -0.02 0.02 -0.17 -0.03 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 -0.00 0.02 -0.00 24 6 0.03 0.02 -0.00 -0.01 -0.04 0.01 0.03 0.01 0.00 25 6 0.04 0.02 -0.01 -0.02 0.12 -0.07 -0.16 -0.02 -0.03 26 6 -0.03 0.01 -0.02 0.01 0.12 -0.04 0.03 -0.01 0.01 27 6 0.02 -0.04 0.02 -0.01 -0.20 0.09 -0.01 0.01 -0.01 28 6 0.06 -0.02 0.03 -0.03 -0.16 0.06 -0.20 -0.01 -0.05 29 6 0.02 -0.05 0.01 0.00 -0.24 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.00 -0.02 0.02 0.10 -0.07 0.05 -0.00 0.02 31 6 -0.10 0.10 -0.05 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.03 -0.00 -0.01 -0.03 -0.00 -0.01 34 1 -0.37 -0.01 0.19 0.13 0.01 -0.04 -0.12 0.04 0.13 35 1 -0.32 -0.00 0.37 0.08 -0.03 -0.14 -0.24 -0.04 0.16 36 1 0.28 0.03 0.15 -0.09 -0.04 -0.02 0.10 -0.05 0.03 37 1 -0.04 0.04 0.01 0.01 -0.09 -0.04 -0.06 0.03 -0.01 38 1 -0.12 0.01 -0.07 0.11 0.15 -0.22 0.40 0.02 0.11 39 1 -0.04 -0.08 -0.03 0.08 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.01 -0.26 0.21 0.32 0.04 0.07 41 1 -0.13 0.02 -0.02 0.03 0.25 0.07 0.40 0.01 0.10 42 1 0.01 -0.07 0.10 -0.02 0.04 -0.04 0.01 0.04 -0.04 43 1 -0.24 -0.15 -0.01 0.12 0.08 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 595.3362 603.9999 634.9995 Red. masses -- 4.0707 7.1231 8.2949 Frc consts -- 0.8500 1.5311 1.9706 IR Inten -- 137.0646 25.2075 1221.0457 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 0.02 -0.12 -0.08 0.01 -0.13 -0.06 2 9 -0.04 0.04 0.00 0.04 0.11 0.01 -0.11 -0.17 -0.11 3 9 0.02 -0.06 0.04 0.04 -0.07 0.05 -0.05 0.04 -0.07 4 8 -0.06 -0.05 0.01 0.04 -0.03 -0.06 -0.04 -0.04 -0.06 5 1 -0.08 0.13 -0.27 0.06 -0.16 -0.05 -0.08 0.09 0.24 6 7 0.02 0.00 0.01 -0.02 -0.02 -0.06 0.04 -0.01 -0.03 7 7 -0.03 -0.00 -0.00 0.07 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 -0.03 0.01 0.00 0.03 0.01 0.02 9 7 -0.09 0.00 -0.04 -0.02 0.18 0.06 -0.05 0.16 0.13 10 7 0.02 0.00 0.00 -0.01 0.01 0.06 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 -0.01 -0.02 -0.05 0.02 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.11 -0.00 0.08 0.15 0.03 0.11 14 6 0.09 -0.05 0.04 -0.09 -0.02 0.18 0.06 -0.05 0.13 15 6 -0.00 0.06 0.11 0.10 0.06 0.05 -0.02 -0.06 0.00 16 6 -0.01 0.08 0.10 0.13 0.10 0.05 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.15 -0.10 0.02 0.15 -0.01 -0.03 -0.10 18 6 -0.10 -0.04 -0.04 -0.09 -0.05 -0.20 0.13 0.07 0.19 19 6 -0.06 -0.03 -0.09 -0.18 -0.17 -0.04 0.11 0.35 0.09 20 6 -0.01 0.06 -0.04 0.07 0.02 -0.09 -0.02 -0.01 -0.03 21 6 -0.07 -0.07 -0.03 -0.06 -0.03 0.20 -0.07 -0.04 0.16 22 6 0.24 -0.05 0.08 -0.04 0.01 0.14 -0.00 0.06 0.19 23 6 0.03 0.02 0.01 0.01 0.13 -0.07 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.01 0.01 0.11 -0.02 0.00 0.08 0.02 25 6 0.06 -0.00 0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.01 26 6 0.00 -0.01 0.00 0.01 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 -0.00 0.02 0.01 -0.08 0.03 -0.00 -0.12 28 6 0.08 0.01 0.02 -0.00 0.02 0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.00 -0.01 0.00 0.00 -0.05 -0.01 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 -0.01 0.04 0.04 -0.02 0.09 0.03 32 1 0.02 0.00 0.01 -0.03 -0.01 -0.06 0.02 -0.00 -0.03 33 1 -0.08 -0.00 -0.01 0.17 -0.00 -0.03 -0.13 -0.01 -0.08 34 1 -0.14 0.08 0.22 0.26 0.10 -0.00 -0.15 -0.08 0.01 35 1 -0.37 -0.12 0.19 0.09 -0.11 -0.44 0.14 0.11 0.21 36 1 -0.42 -0.06 -0.12 -0.09 -0.03 0.19 -0.17 -0.02 0.05 37 1 0.03 0.01 0.00 -0.03 0.22 0.05 -0.02 0.14 -0.01 38 1 -0.14 -0.02 -0.02 0.02 -0.05 -0.03 0.03 -0.07 -0.09 39 1 -0.16 -0.00 -0.04 0.03 -0.00 -0.09 0.04 -0.02 -0.14 40 1 -0.14 -0.01 -0.04 0.03 0.00 -0.08 0.01 0.01 -0.06 41 1 -0.13 -0.03 -0.03 0.01 -0.06 -0.01 0.00 -0.03 0.01 42 1 0.00 0.07 -0.08 -0.13 0.00 0.08 0.03 0.08 0.00 43 1 0.24 0.14 0.02 -0.06 0.01 0.05 0.31 0.15 0.09 43 44 45 A A A Frequencies -- 657.6057 668.2527 671.0769 Red. masses -- 7.5315 4.3581 4.8555 Frc consts -- 1.9189 1.1466 1.2883 IR Inten -- 6.2485 119.0881 33.1053 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.07 0.02 -0.00 -0.12 0.03 2 9 0.01 0.01 0.01 0.03 0.04 0.03 0.00 0.02 0.01 3 9 -0.00 0.00 -0.00 0.03 0.00 0.03 0.03 -0.01 0.02 4 8 0.01 0.04 0.02 0.01 -0.04 -0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.05 0.03 -0.12 -0.08 -0.01 -0.01 -0.22 6 7 -0.01 0.00 0.00 0.15 -0.00 0.01 -0.07 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.06 0.06 0.02 0.04 8 7 -0.02 -0.00 -0.01 0.27 0.02 0.07 -0.11 -0.01 -0.05 9 7 0.03 -0.08 -0.03 0.02 0.02 0.06 -0.14 0.02 0.06 10 7 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.02 -0.00 0.01 -0.20 -0.00 -0.06 0.07 0.00 0.06 13 6 -0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 -0.04 -0.09 14 6 -0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.06 -0.05 -0.05 15 6 -0.01 -0.00 -0.01 0.00 0.01 -0.03 0.06 0.00 -0.04 16 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.04 17 6 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 -0.01 -0.03 18 6 0.00 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.01 19 6 -0.00 -0.03 0.01 -0.01 -0.06 -0.04 0.01 -0.01 -0.06 20 6 0.01 -0.01 0.00 -0.03 0.02 0.03 -0.08 0.03 0.06 21 6 0.00 -0.07 -0.00 0.02 0.12 -0.05 0.04 0.20 -0.08 22 6 -0.01 -0.11 -0.03 -0.03 0.14 -0.01 0.04 0.24 0.00 23 6 0.00 -0.05 0.02 0.01 -0.04 0.01 -0.02 -0.07 -0.00 24 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.00 0.20 -0.05 0.08 25 6 0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.07 -0.27 -0.18 0.03 -0.02 -0.02 -0.05 -0.03 -0.06 27 6 0.06 0.04 -0.29 -0.00 0.00 -0.04 0.05 0.00 -0.05 28 6 0.01 0.07 -0.02 0.02 0.00 0.00 -0.05 -0.00 -0.01 29 6 -0.08 0.23 0.22 -0.02 0.02 0.02 0.02 0.04 0.04 30 6 -0.07 -0.08 0.35 0.01 0.00 0.03 -0.06 0.01 0.03 31 6 0.00 0.25 -0.11 -0.00 0.03 -0.01 0.01 0.05 -0.01 32 1 -0.00 0.00 0.01 -0.06 -0.01 -0.04 0.03 -0.00 0.04 33 1 0.05 -0.00 0.01 -0.72 -0.02 -0.18 0.28 0.03 0.13 34 1 0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.07 0.02 0.06 35 1 0.01 0.01 -0.01 -0.06 -0.06 -0.03 -0.09 -0.05 0.02 36 1 -0.01 -0.08 0.10 0.20 0.13 -0.13 -0.01 0.24 -0.33 37 1 0.07 -0.11 -0.06 0.12 -0.03 0.05 -0.44 -0.07 -0.09 38 1 0.04 -0.29 -0.10 -0.01 -0.02 -0.03 0.08 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.05 -0.01 -0.06 0.22 0.01 -0.02 40 1 -0.09 0.24 0.15 -0.07 0.01 0.01 0.17 0.05 0.09 41 1 -0.08 -0.13 0.31 -0.03 0.00 0.03 0.04 0.02 0.06 42 1 0.04 -0.01 0.01 -0.07 0.01 0.08 -0.07 -0.01 -0.14 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.14 0.10 0.04 -0.10 46 47 48 A A A Frequencies -- 675.9878 697.5234 701.5804 Red. masses -- 3.9028 3.6349 5.6287 Frc consts -- 1.0508 1.0420 1.6324 IR Inten -- 11.7506 38.5591 31.2191 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.01 -0.03 0.03 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.03 -0.01 0.03 4 8 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.05 -0.02 5 1 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.04 0.05 0.02 6 7 0.07 -0.00 0.00 -0.24 -0.01 -0.06 0.02 0.01 0.05 7 7 -0.05 -0.01 -0.02 -0.23 -0.01 -0.05 0.03 0.02 0.03 8 7 0.11 0.01 0.03 0.09 0.00 0.03 -0.02 -0.01 -0.03 9 7 -0.17 -0.03 -0.08 -0.00 -0.00 0.00 0.06 -0.02 0.01 10 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.26 0.01 0.05 -0.04 0.01 0.03 12 6 -0.08 -0.00 -0.03 0.10 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.01 0.02 0.01 0.01 0.01 0.09 -0.02 -0.08 14 6 -0.03 0.02 -0.00 -0.01 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.08 0.00 0.05 -0.03 0.00 0.03 -0.23 0.01 0.29 16 6 0.03 -0.01 -0.03 0.01 -0.00 -0.01 0.08 0.02 -0.03 17 6 -0.03 -0.00 0.03 -0.01 0.00 0.01 -0.09 -0.00 0.06 18 6 0.03 0.00 -0.01 0.01 -0.00 -0.01 0.08 0.02 -0.07 19 6 -0.03 0.01 0.05 -0.02 -0.00 0.01 -0.11 0.06 0.10 20 6 0.09 -0.01 -0.08 0.03 -0.00 -0.03 0.24 -0.03 -0.24 21 6 0.04 -0.06 0.04 0.00 0.01 -0.01 -0.01 0.12 -0.09 22 6 0.08 -0.09 0.01 0.00 0.01 -0.00 -0.01 0.11 -0.06 23 6 -0.04 0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.05 0.01 24 6 0.29 0.02 0.07 0.00 -0.00 -0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 26 6 -0.09 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.03 0.00 0.00 -0.00 -0.02 0.01 -0.00 28 6 -0.09 -0.01 -0.02 -0.00 0.00 0.00 0.03 0.00 0.01 29 6 0.05 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.08 -0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.03 31 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 32 1 -0.05 -0.00 -0.02 0.81 0.03 0.18 -0.11 -0.00 0.00 33 1 -0.29 -0.01 -0.08 0.30 0.00 0.05 -0.03 0.01 0.06 34 1 0.11 -0.01 -0.08 0.06 -0.00 -0.04 0.53 0.02 -0.33 35 1 0.06 0.01 -0.04 0.00 -0.00 -0.01 0.01 0.02 -0.00 36 1 -0.17 -0.07 0.08 0.01 0.01 -0.02 -0.09 0.14 -0.26 37 1 -0.59 -0.00 -0.17 -0.00 -0.01 0.00 0.11 -0.06 0.02 38 1 0.09 0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 0.01 39 1 0.30 0.03 0.09 0.00 0.00 -0.00 -0.08 0.00 -0.02 40 1 0.29 0.03 0.07 -0.00 0.00 0.00 -0.09 0.00 0.01 41 1 0.07 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.00 -0.01 0.07 0.00 0.01 0.05 0.07 -0.01 -0.12 43 1 -0.11 -0.03 0.05 -0.02 0.00 0.02 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 745.9693 748.8823 773.6196 Red. masses -- 3.2841 5.9690 6.5090 Frc consts -- 1.0767 1.9723 2.2952 IR Inten -- 19.0962 114.9242 22.8046 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.02 -0.02 0.03 0.06 0.00 -0.01 -0.01 2 9 0.01 0.01 0.02 -0.06 -0.04 -0.08 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.01 -0.06 -0.06 -0.06 -0.17 -0.15 -0.15 4 8 0.00 0.02 0.02 0.00 -0.07 -0.07 0.02 0.03 0.03 5 1 0.00 0.03 0.02 0.02 -0.14 -0.10 0.05 -0.05 -0.04 6 7 -0.00 0.01 0.02 0.02 -0.03 -0.10 -0.01 0.02 0.07 7 7 -0.01 0.01 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.02 -0.00 -0.01 -0.06 0.02 0.07 0.11 -0.01 -0.04 9 7 -0.03 0.02 0.02 0.02 -0.10 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.02 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.01 0.02 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.01 -0.01 0.02 0.03 0.04 -0.07 -0.02 -0.02 0.05 13 6 0.00 -0.01 -0.07 -0.09 0.03 0.29 -0.13 -0.08 -0.23 14 6 0.01 0.01 -0.03 -0.03 -0.05 0.16 -0.01 0.02 -0.07 15 6 -0.02 -0.00 -0.02 0.13 0.02 0.06 0.19 0.12 0.07 16 6 -0.01 -0.02 -0.02 0.06 0.11 0.07 0.11 0.28 0.15 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.01 -0.00 -0.00 0.03 0.01 0.04 0.10 -0.03 0.11 19 6 -0.00 -0.01 -0.00 0.03 0.05 0.02 0.08 -0.06 0.08 20 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.05 0.01 0.01 0.22 0.02 0.00 -0.03 -0.01 22 6 -0.03 -0.01 0.02 0.04 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.02 0.01 0.02 -0.04 0.01 0.00 0.01 0.01 24 6 0.08 0.01 0.04 0.07 -0.03 -0.07 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.04 -0.08 -0.03 -0.07 0.00 0.01 0.03 26 6 0.10 -0.01 0.02 0.02 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.04 -0.06 0.04 0.03 0.01 -0.03 -0.01 28 6 0.23 0.02 0.05 0.08 0.02 0.05 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.06 -0.01 0.04 0.01 0.02 -0.02 30 6 0.12 0.02 0.01 0.03 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.01 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.02 -0.00 -0.01 -0.08 0.02 -0.01 0.05 33 1 -0.03 0.00 0.03 0.10 -0.01 -0.14 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.02 0.08 0.10 0.14 0.28 0.28 0.35 35 1 -0.00 -0.01 -0.01 0.05 0.06 0.05 0.16 0.13 0.17 36 1 -0.08 -0.05 0.00 0.15 0.22 0.01 -0.17 -0.04 0.02 37 1 -0.55 0.02 -0.13 -0.23 -0.06 -0.07 0.02 0.01 0.00 38 1 0.43 0.03 0.07 0.13 0.06 0.15 -0.01 -0.03 -0.05 39 1 -0.21 -0.03 -0.06 -0.09 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.24 -0.02 -0.07 -0.09 -0.02 0.02 -0.00 0.02 -0.01 41 1 0.38 0.03 0.06 0.12 0.03 0.15 -0.01 -0.01 -0.06 42 1 0.04 -0.02 -0.05 -0.27 0.08 0.24 -0.10 -0.10 -0.19 43 1 -0.03 -0.04 -0.06 0.04 0.15 0.30 -0.18 -0.07 -0.19 52 53 54 A A A Frequencies -- 790.5673 809.7905 818.8334 Red. masses -- 6.8844 1.6868 2.9192 Frc consts -- 2.5351 0.6517 1.1532 IR Inten -- 17.3700 81.3821 190.6914 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.05 -0.06 5 1 0.01 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.08 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.05 7 7 -0.01 0.01 0.02 0.00 -0.01 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.01 0.00 0.03 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.02 0.04 13 6 0.00 -0.01 -0.09 0.01 0.02 0.03 -0.01 -0.09 -0.15 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.02 0.01 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.01 0.01 0.00 0.03 -0.06 0.02 16 6 0.01 0.01 -0.01 -0.01 0.02 0.01 0.06 -0.05 -0.05 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 18 6 0.00 -0.01 0.02 0.01 -0.00 0.00 -0.06 0.02 -0.01 19 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 -0.03 20 6 0.00 0.00 0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.02 -0.03 -0.04 -0.01 0.16 0.14 22 6 -0.03 0.04 0.10 0.04 0.02 0.02 -0.00 -0.08 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.07 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.03 0.03 -0.00 25 6 0.04 -0.07 -0.19 -0.04 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 28 6 -0.03 0.04 0.11 0.06 0.00 0.01 0.02 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.04 0.00 -0.01 -0.01 -0.01 -0.00 30 6 -0.03 -0.21 0.19 -0.01 0.01 -0.01 -0.01 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -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 0.03 0.04 -0.00 -0.01 -0.19 0.02 0.06 34 1 -0.07 0.01 0.06 0.10 0.02 -0.04 -0.47 -0.05 0.23 35 1 0.05 0.01 -0.02 -0.02 0.01 0.04 0.08 -0.03 -0.19 36 1 -0.09 -0.12 0.03 0.16 -0.03 -0.02 -0.35 0.16 0.18 37 1 0.03 -0.02 0.08 0.86 0.00 0.22 0.39 0.05 0.10 38 1 -0.10 0.27 0.28 0.19 0.01 0.04 0.05 0.01 0.04 39 1 0.01 0.10 -0.14 0.08 0.00 0.01 0.02 0.01 0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.03 0.05 -0.00 -0.00 41 1 -0.09 0.06 0.42 0.23 0.02 0.05 0.08 -0.01 0.03 42 1 0.07 -0.03 -0.07 0.03 0.01 0.04 -0.10 -0.06 -0.23 43 1 -0.03 -0.05 -0.10 -0.01 -0.01 0.03 0.12 0.03 -0.15 55 56 57 A A A Frequencies -- 843.9594 849.5920 863.0825 Red. masses -- 1.6023 1.3454 1.6244 Frc consts -- 0.6724 0.5721 0.7129 IR Inten -- 34.9309 9.7868 351.9028 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 0.01 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 5 1 0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.03 -0.02 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 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 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 0.01 -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 -0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.03 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.01 -0.01 -0.03 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.06 18 6 -0.00 0.03 -0.02 0.00 -0.00 -0.00 0.14 -0.00 -0.10 19 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 21 6 -0.00 0.05 0.05 -0.00 0.00 -0.00 -0.02 0.03 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.01 0.01 -0.00 0.01 -0.01 0.03 0.04 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 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 0.00 0.03 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 -0.02 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.09 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.75 -0.03 -0.56 -0.01 0.00 0.01 -0.13 -0.01 0.08 35 1 -0.11 0.02 0.10 -0.01 -0.00 0.01 -0.62 -0.01 0.70 36 1 -0.10 0.04 0.10 0.02 0.00 0.01 0.14 0.02 0.08 37 1 0.02 0.04 0.03 -0.01 0.01 0.02 -0.05 0.05 0.07 38 1 0.00 0.01 0.01 0.63 0.06 0.15 -0.02 0.01 0.00 39 1 0.01 0.01 -0.01 0.60 0.05 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.03 -0.07 0.03 -0.02 -0.01 41 1 -0.00 -0.01 0.01 -0.27 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.06 0.01 0.00 -0.00 -0.01 -0.00 -0.04 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.04 0.02 -0.00 58 59 60 A A A Frequencies -- 869.6530 872.4182 879.7105 Red. masses -- 1.4883 1.6367 3.3124 Frc consts -- 0.6632 0.7339 1.5103 IR Inten -- 19.1707 33.7390 502.8203 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 4 8 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.13 -0.01 5 1 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 -0.27 0.01 6 7 0.04 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.02 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.04 0.01 -0.00 0.00 0.02 -0.02 0.01 13 6 0.01 -0.01 -0.02 0.01 0.01 -0.00 0.18 0.07 -0.02 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.04 0.02 15 6 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.09 0.10 -0.09 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.07 0.11 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.03 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.05 0.01 21 6 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.08 0.09 0.02 22 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.02 -0.02 0.07 0.10 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.00 0.02 0.06 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -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 -0.01 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.02 -0.05 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.11 -0.00 0.02 -0.01 0.00 -0.00 -0.03 0.01 0.01 33 1 0.95 0.01 0.19 -0.04 -0.00 -0.01 -0.12 -0.02 -0.01 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.08 0.06 0.02 35 1 -0.02 -0.00 0.02 0.04 0.00 -0.03 0.37 -0.00 -0.24 36 1 -0.03 0.02 0.03 0.02 0.00 0.00 0.48 0.07 0.22 37 1 -0.00 0.02 0.02 -0.14 0.00 -0.02 -0.13 0.12 0.15 38 1 0.00 0.01 0.00 0.14 0.02 0.04 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.17 0.02 0.04 -0.05 -0.00 -0.08 40 1 0.03 -0.01 -0.00 0.71 0.06 0.17 -0.05 -0.05 -0.06 41 1 0.02 -0.00 0.01 0.56 0.04 0.14 -0.05 -0.05 0.00 42 1 0.00 -0.00 -0.03 0.02 0.00 -0.00 0.35 0.04 -0.06 43 1 0.00 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.03 -0.08 61 62 63 A A A Frequencies -- 903.4278 907.0033 912.7785 Red. masses -- 1.4080 2.1519 3.7433 Frc consts -- 0.6771 1.0430 1.8376 IR Inten -- 15.8926 240.1342 3.8128 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.07 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 0.00 -0.00 0.01 0.04 -0.01 0.03 0.13 0.02 5 1 0.00 -0.01 0.00 0.04 -0.11 0.02 0.03 0.13 0.01 6 7 0.03 0.00 0.01 -0.01 0.01 0.03 -0.00 -0.01 -0.00 7 7 0.03 0.00 0.01 -0.01 0.03 -0.01 0.00 0.02 -0.01 8 7 0.01 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.00 0.01 9 7 -0.00 0.00 -0.00 -0.02 0.04 -0.03 -0.02 -0.11 0.04 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 -0.01 -0.04 0.02 0.01 0.02 -0.00 -0.01 -0.00 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 13 6 0.01 0.00 -0.00 0.04 -0.03 -0.06 -0.08 -0.08 0.02 14 6 -0.01 0.00 0.01 -0.06 -0.00 0.07 0.06 -0.06 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.04 -0.06 0.09 16 6 0.00 -0.00 0.00 0.01 -0.02 0.03 0.05 -0.04 0.03 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.07 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.06 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.02 21 6 -0.02 -0.00 -0.00 -0.16 -0.02 -0.01 -0.09 -0.02 -0.13 22 6 0.01 0.00 0.00 0.06 -0.00 0.02 0.04 0.00 -0.00 23 6 0.00 -0.01 -0.01 0.04 -0.05 -0.09 -0.03 0.11 0.15 24 6 0.00 -0.00 -0.01 0.03 -0.01 -0.07 -0.04 0.03 0.15 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.02 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.06 -0.03 27 6 -0.00 -0.00 0.00 -0.01 -0.04 0.05 0.02 0.08 -0.09 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 29 6 -0.00 0.01 0.00 -0.01 0.06 0.01 0.01 -0.12 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.07 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.94 0.03 0.22 -0.13 -0.03 -0.04 0.01 -0.03 -0.01 33 1 -0.12 -0.00 -0.02 0.04 -0.00 0.05 -0.01 0.02 0.01 34 1 0.01 -0.00 -0.00 0.06 -0.02 -0.03 -0.07 -0.04 0.06 35 1 -0.01 0.00 0.00 -0.06 0.02 0.00 0.10 0.04 -0.22 36 1 0.09 -0.01 0.02 0.84 -0.05 0.22 0.64 -0.03 -0.14 37 1 -0.01 -0.01 -0.02 -0.09 -0.10 -0.19 -0.14 0.17 0.21 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.06 -0.00 39 1 -0.00 -0.00 0.01 -0.02 -0.00 0.08 0.00 0.01 -0.16 40 1 -0.00 0.01 0.01 -0.02 0.05 0.05 0.03 -0.11 -0.10 41 1 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.08 0.02 42 1 0.02 0.00 -0.00 0.02 -0.02 -0.15 -0.29 -0.03 -0.05 43 1 0.01 -0.01 -0.01 0.11 0.02 -0.07 0.02 0.08 0.08 64 65 66 A A A Frequencies -- 936.5331 951.8395 977.8119 Red. masses -- 3.4133 3.9022 6.9001 Frc consts -- 1.7639 2.0830 3.8870 IR Inten -- 822.2250 155.8797 11.4298 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.09 0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.04 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 -0.02 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.06 -0.04 0.08 -0.04 0.00 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 0.00 -0.08 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.05 -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 -0.01 -0.10 0.05 0.01 0.13 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.12 -0.31 12 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.03 0.14 -0.05 -0.00 -0.02 0.06 14 6 -0.04 0.07 -0.10 -0.01 0.03 0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.08 0.08 0.07 -0.05 0.04 -0.00 -0.00 0.00 16 6 0.05 -0.00 0.07 0.05 -0.08 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.03 0.05 -0.07 -0.05 0.10 -0.04 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 0.00 0.05 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.11 -0.16 -0.07 -0.17 0.28 -0.00 0.00 0.00 24 6 -0.02 0.03 0.08 0.02 -0.02 -0.08 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.04 -0.04 0.01 -0.04 0.04 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.00 0.06 0.00 0.00 -0.00 -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 -0.05 0.07 0.03 -0.04 0.05 0.02 0.13 -0.13 -0.43 33 1 0.01 -0.06 -0.06 0.02 -0.06 -0.04 0.03 -0.44 -0.29 34 1 0.06 -0.00 0.07 0.04 -0.08 0.08 -0.00 0.00 -0.00 35 1 -0.18 0.01 0.05 -0.04 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.05 0.01 0.05 0.05 0.00 0.03 -0.07 -0.00 -0.06 37 1 0.07 -0.00 -0.33 -0.15 0.03 0.58 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.01 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.06 -0.08 -0.02 0.05 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.04 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.29 0.34 0.01 0.23 -0.02 -0.01 -0.02 43 1 -0.38 -0.31 -0.17 -0.29 -0.24 -0.17 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 982.8056 1002.4903 1007.2451 Red. masses -- 1.3401 1.3360 3.0429 Frc consts -- 0.7627 0.7911 1.8189 IR Inten -- 2.3688 0.3717 290.7918 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.57 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.09 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.06 0.17 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 -0.07 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 0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.01 -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 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 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 -0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.12 -0.01 -0.03 0.00 -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 -0.13 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.06 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.27 0.01 -0.06 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.06 38 1 -0.63 -0.06 -0.15 -0.04 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.06 0.17 0.05 0.00 0.01 -0.01 -0.01 0.01 40 1 0.06 0.01 0.02 -0.62 -0.05 -0.16 0.01 0.02 0.01 41 1 -0.06 -0.01 -0.02 0.72 0.05 0.17 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.04 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.28 70 71 72 A A A Frequencies -- 1031.5398 1035.9203 1044.1561 Red. masses -- 3.8549 2.9380 3.0907 Frc consts -- 2.4168 1.8576 1.9853 IR Inten -- 1361.3083 30.9123 72.1868 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.14 0.00 5 1 -0.01 0.02 0.15 -0.00 0.00 0.04 0.10 -0.32 -0.03 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 -0.01 -0.00 0.00 0.02 0.02 -0.02 9 7 -0.00 0.05 0.00 -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 0.01 0.00 0.01 0.00 -0.01 0.01 0.07 0.09 -0.05 14 6 0.00 0.01 -0.11 0.00 0.01 -0.05 -0.18 -0.15 0.21 15 6 0.07 -0.16 0.09 0.02 -0.04 0.02 0.03 -0.03 -0.03 16 6 -0.07 0.26 -0.07 -0.01 0.05 -0.01 -0.02 0.06 -0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.21 0.05 0.01 -0.04 0.01 0.03 -0.05 0.01 19 6 -0.02 0.10 -0.03 -0.00 0.02 -0.01 -0.00 0.03 -0.01 20 6 -0.06 -0.12 -0.05 -0.01 -0.03 -0.01 -0.03 -0.03 -0.01 21 6 -0.03 0.04 0.04 -0.01 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.00 0.03 0.01 -0.01 0.03 0.02 24 6 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.06 0.01 -0.00 0.19 -0.05 0.00 0.00 0.00 27 6 0.00 0.05 -0.02 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.06 0.01 -0.01 0.20 -0.05 -0.00 0.01 0.00 30 6 0.00 0.04 -0.02 -0.01 -0.17 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 -0.01 -0.00 -0.03 0.05 0.03 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 34 1 -0.17 0.27 -0.39 -0.03 0.06 -0.07 0.03 0.06 -0.12 35 1 -0.10 -0.56 -0.04 -0.02 -0.12 -0.02 -0.08 -0.14 0.06 36 1 0.10 0.02 0.22 0.02 0.01 0.05 -0.18 -0.01 -0.67 37 1 -0.05 -0.04 0.10 -0.02 0.06 0.05 -0.00 0.09 0.09 38 1 -0.03 -0.07 0.12 0.06 0.25 -0.36 -0.01 0.00 0.01 39 1 -0.01 0.12 0.03 0.06 -0.42 -0.10 0.01 -0.02 -0.01 40 1 -0.02 -0.07 0.07 0.07 0.26 -0.34 0.00 0.01 -0.00 41 1 -0.01 0.12 0.04 0.05 -0.44 -0.12 0.00 -0.02 -0.01 42 1 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.21 0.03 0.12 43 1 -0.06 -0.02 0.04 -0.01 0.01 0.04 0.06 -0.16 -0.26 73 74 75 A A A Frequencies -- 1053.3002 1100.6150 1149.6238 Red. masses -- 4.3399 2.1811 1.3463 Frc consts -- 2.8369 1.5567 1.0483 IR Inten -- 55.1401 35.1513 15.3683 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 -0.00 0.01 -0.00 -0.00 -0.00 5 1 -0.04 0.16 0.01 -0.01 0.04 0.01 0.00 -0.01 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 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.02 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.07 0.06 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.03 0.02 0.03 0.01 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 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 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.01 -0.00 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.13 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 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 0.03 -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 0.05 -0.01 0.03 0.05 30 6 0.00 0.00 -0.00 0.01 0.05 -0.05 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 -0.48 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.29 -0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 0.00 -0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.00 -0.01 -0.08 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.55 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.09 0.32 -0.07 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.10 -0.28 -0.33 40 1 -0.00 -0.00 0.00 -0.07 0.05 0.25 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.15 0.02 0.14 -0.43 -0.42 42 1 0.10 0.03 0.15 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 -0.02 0.16 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1177.4459 1180.1155 1186.9155 Red. masses -- 1.7183 1.8887 2.0082 Frc consts -- 1.4036 1.5498 1.6669 IR Inten -- 108.2671 29.6595 230.1523 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 0.02 0.03 3 9 0.01 0.01 0.01 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 -0.03 -0.00 5 1 0.05 -0.17 -0.03 0.01 -0.03 -0.01 -0.03 0.14 -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 -0.03 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 0.02 9 7 -0.00 0.02 0.01 -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 -0.08 -0.02 -0.02 -0.13 0.07 -0.00 0.03 0.00 13 6 0.02 0.03 0.00 -0.00 0.01 0.05 -0.01 -0.01 -0.01 14 6 0.02 -0.12 -0.09 0.01 -0.01 -0.02 0.01 0.05 0.04 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.05 -0.04 -0.06 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.04 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 20 6 -0.02 -0.02 -0.02 -0.01 -0.00 -0.01 -0.14 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.01 0.00 -0.00 -0.01 0.00 22 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.01 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 -0.02 -0.01 0.05 -0.05 0.65 0.12 0.01 -0.04 -0.02 33 1 0.06 -0.26 -0.30 -0.12 0.20 0.62 -0.01 0.06 0.04 34 1 0.18 -0.00 0.28 0.04 -0.00 0.06 0.36 0.03 0.52 35 1 0.04 0.14 0.04 0.02 0.05 0.02 0.23 0.52 0.24 36 1 -0.02 0.04 0.25 -0.00 0.01 0.04 0.06 0.01 -0.23 37 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.03 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.39 0.06 0.47 -0.12 0.02 0.17 0.07 -0.02 -0.14 43 1 0.26 -0.09 -0.29 0.01 0.01 0.03 -0.09 -0.00 0.07 79 80 81 A A A Frequencies -- 1209.6221 1216.4882 1240.4563 Red. masses -- 1.2216 1.5021 3.2923 Frc consts -- 1.0531 1.3097 2.9848 IR Inten -- 6.4886 4.7322 88.3663 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 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.06 0.01 -0.02 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -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 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 18 6 -0.00 0.00 -0.00 -0.05 0.02 -0.06 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.06 0.06 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.06 -0.07 0.07 0.01 0.01 0.00 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 0.00 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.08 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.09 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 0.01 -0.08 0.12 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.02 -0.15 -0.07 33 1 -0.00 0.00 0.00 -0.02 0.05 0.06 -0.03 0.09 0.15 34 1 0.02 0.00 0.02 0.40 0.01 0.57 -0.02 -0.00 -0.02 35 1 0.00 0.00 0.00 -0.29 -0.52 -0.23 0.04 0.09 0.03 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.09 37 1 -0.01 0.05 0.05 0.01 -0.02 -0.03 0.08 -0.20 -0.27 38 1 0.08 0.08 -0.39 -0.00 -0.00 0.01 0.12 -0.05 -0.50 39 1 -0.14 0.50 0.40 0.00 -0.01 -0.01 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.49 0.00 0.00 -0.00 -0.00 0.07 -0.01 41 1 0.07 -0.28 -0.18 0.00 0.00 -0.00 0.13 -0.34 -0.42 42 1 0.00 0.00 -0.00 0.10 -0.02 -0.07 0.05 0.01 -0.01 43 1 -0.01 0.00 0.01 -0.04 0.01 0.05 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.4069 1252.6298 1253.4972 Red. masses -- 1.5975 2.0053 3.1344 Frc consts -- 1.4575 1.8538 2.9017 IR Inten -- 13.8066 50.6509 202.3738 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 0.02 0.02 0.02 0.06 0.06 0.07 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 4 8 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.00 5 1 -0.02 0.08 -0.01 0.00 -0.05 -0.00 0.02 -0.10 0.00 6 7 -0.01 -0.08 0.06 0.00 0.02 -0.01 -0.00 -0.06 0.03 7 7 0.02 -0.01 -0.08 -0.00 -0.01 0.02 0.01 0.02 -0.06 8 7 -0.01 0.05 0.06 0.01 0.01 -0.02 -0.02 -0.02 0.08 9 7 0.00 -0.01 -0.00 0.01 -0.03 -0.02 -0.00 0.01 0.00 10 7 0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 12 6 0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.05 0.01 13 6 0.01 -0.04 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.04 14 6 -0.00 0.07 0.03 -0.00 0.03 0.02 -0.02 -0.06 -0.03 15 6 -0.02 0.01 -0.02 0.02 -0.01 0.03 0.09 -0.05 0.09 16 6 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 -0.04 17 6 0.02 0.03 0.02 -0.04 -0.05 -0.05 -0.12 -0.15 -0.14 18 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.06 -0.03 -0.06 19 6 0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.03 0.11 -0.03 20 6 -0.02 -0.03 -0.02 0.03 0.00 0.03 0.11 0.06 0.11 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 0.00 0.02 -0.00 22 6 0.00 0.03 -0.00 0.01 0.09 -0.04 -0.00 -0.01 0.00 23 6 0.00 -0.01 -0.01 0.02 -0.08 -0.09 -0.01 0.03 0.03 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 -0.01 -0.01 0.02 25 6 -0.00 0.01 0.01 -0.04 0.07 0.14 0.01 -0.02 -0.04 26 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 0.00 0.02 -0.03 0.00 -0.01 0.00 28 6 -0.02 0.02 0.06 -0.02 0.02 0.06 0.01 -0.01 -0.03 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.01 -0.00 30 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 -0.08 0.59 0.27 0.01 -0.11 -0.04 -0.04 0.35 0.14 33 1 0.11 -0.33 -0.54 -0.02 0.04 0.09 0.05 -0.14 -0.29 34 1 0.01 0.01 0.01 0.05 -0.02 0.06 0.04 -0.06 0.06 35 1 -0.06 -0.17 -0.05 0.03 0.14 0.04 0.15 0.53 0.13 36 1 -0.00 -0.03 -0.02 -0.09 -0.09 0.34 -0.03 0.01 0.07 37 1 -0.02 0.05 0.08 -0.14 0.38 0.54 0.05 -0.12 -0.18 38 1 0.03 -0.00 -0.12 0.05 0.03 -0.26 -0.02 -0.01 0.10 39 1 -0.00 0.00 0.01 0.02 -0.02 -0.06 -0.00 -0.00 0.00 40 1 0.01 0.01 -0.06 0.07 -0.00 -0.30 -0.02 -0.00 0.08 41 1 0.03 -0.10 -0.09 0.06 -0.23 -0.17 -0.03 0.09 0.08 42 1 -0.07 -0.02 -0.06 -0.04 0.00 0.05 0.25 -0.03 -0.19 43 1 0.08 0.03 -0.04 0.06 0.00 -0.05 -0.16 0.01 0.11 85 86 87 A A A Frequencies -- 1278.0005 1291.6243 1306.7037 Red. masses -- 3.5366 3.3143 1.6345 Frc consts -- 3.4033 3.2577 1.6443 IR Inten -- 160.7856 230.5602 68.0158 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.02 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.04 -0.05 -0.01 0.06 -0.03 0.00 5 1 -0.03 0.10 -0.01 0.07 -0.56 -0.04 -0.11 0.72 0.05 6 7 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.01 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.06 -0.02 0.11 0.07 -0.00 0.01 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.03 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.02 -0.02 0.03 14 6 -0.03 0.19 0.03 0.05 0.23 0.11 -0.12 0.02 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 0.01 -0.01 0.01 17 6 -0.04 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.02 -0.01 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 19 6 0.00 0.04 0.00 0.01 0.05 0.01 0.01 0.02 0.01 20 6 0.02 -0.03 0.03 0.03 -0.05 0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.01 0.04 -0.00 -0.12 0.00 0.04 0.04 22 6 -0.01 0.23 0.02 0.01 -0.14 -0.06 -0.01 -0.08 0.03 23 6 -0.03 0.01 0.10 0.00 0.06 -0.01 0.01 -0.03 -0.02 24 6 -0.00 0.13 0.01 -0.01 -0.12 0.06 0.01 0.01 -0.02 25 6 0.02 0.03 -0.10 0.01 -0.09 0.00 -0.01 0.01 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 -0.00 28 6 0.01 0.01 -0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 29 6 -0.01 0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 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 -0.08 -0.01 -0.01 0.02 0.04 33 1 0.00 -0.02 0.05 0.00 -0.01 0.05 -0.00 -0.03 -0.00 34 1 0.02 -0.01 0.03 0.01 -0.01 0.00 -0.06 -0.01 -0.06 35 1 -0.02 0.02 -0.00 -0.05 -0.10 -0.07 0.00 0.09 0.02 36 1 -0.07 -0.17 0.19 0.06 0.03 -0.40 0.14 0.11 -0.55 37 1 0.10 -0.38 -0.41 -0.01 0.12 0.05 -0.02 0.06 0.09 38 1 -0.06 -0.07 0.33 0.05 0.05 -0.24 -0.00 -0.00 0.01 39 1 -0.01 0.01 0.04 0.00 -0.01 -0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.10 -0.03 0.01 0.12 0.01 0.00 -0.05 41 1 0.01 -0.05 -0.01 -0.04 0.19 0.12 0.01 -0.05 -0.03 42 1 -0.32 0.02 0.17 -0.24 0.00 0.15 -0.08 0.01 -0.00 43 1 0.28 0.05 -0.14 0.20 0.07 -0.10 0.17 0.04 -0.04 88 89 90 A A A Frequencies -- 1326.3828 1332.9517 1339.9828 Red. masses -- 1.6456 2.7311 2.0016 Frc consts -- 1.7057 2.8590 2.1175 IR Inten -- 63.0782 4.0256 105.2268 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 0.01 -0.00 -0.01 5 1 -0.07 0.49 0.02 0.00 -0.01 -0.01 -0.02 0.16 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 -0.10 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.02 0.01 0.00 -0.04 -0.03 0.03 0.11 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.02 -0.03 -0.04 -0.16 0.20 -0.01 -0.04 0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 13 6 0.01 -0.00 0.00 0.02 0.01 0.03 -0.01 0.00 0.02 14 6 -0.10 -0.03 0.04 0.01 -0.02 0.01 -0.04 -0.02 0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -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 -0.00 0.01 -0.00 21 6 0.02 -0.02 -0.06 -0.00 -0.01 0.01 0.02 0.00 -0.07 22 6 0.02 0.04 -0.09 -0.00 0.03 0.01 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.03 -0.00 0.02 0.01 -0.00 0.00 0.00 24 6 -0.01 -0.06 0.04 0.00 -0.03 0.00 -0.01 0.02 0.04 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 0.02 0.01 -0.07 26 6 0.00 0.01 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.00 0.01 0.00 -0.00 0.00 0.01 28 6 -0.00 0.03 0.00 -0.00 0.04 -0.01 -0.00 -0.13 0.05 29 6 0.00 0.02 -0.02 0.00 -0.00 -0.01 -0.00 0.03 0.01 30 6 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 32 1 0.02 -0.07 -0.08 -0.12 0.43 0.49 -0.03 0.10 0.11 33 1 -0.00 -0.00 -0.01 -0.05 0.10 0.21 -0.02 0.03 0.07 34 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 35 1 0.03 0.07 0.04 0.01 -0.00 0.00 0.01 0.03 0.03 36 1 -0.14 -0.09 0.51 -0.02 -0.02 0.09 -0.09 -0.05 0.31 37 1 0.01 0.01 -0.03 0.01 0.00 -0.02 -0.00 -0.00 -0.01 38 1 0.07 0.07 -0.33 0.05 0.04 -0.23 -0.11 -0.07 0.48 39 1 0.05 -0.17 -0.13 0.04 -0.14 -0.12 -0.11 0.37 0.30 40 1 -0.07 -0.03 0.28 -0.04 -0.04 0.17 0.08 0.10 -0.37 41 1 -0.07 0.27 0.19 -0.04 0.14 0.11 0.07 -0.23 -0.20 42 1 0.01 -0.00 -0.03 -0.02 0.02 -0.00 0.08 -0.01 -0.03 43 1 0.13 -0.02 -0.11 -0.30 0.03 0.32 0.06 0.01 -0.04 91 92 93 A A A Frequencies -- 1361.6946 1371.3192 1383.6598 Red. masses -- 3.0187 2.0720 5.9558 Frc consts -- 3.2979 2.2957 6.7182 IR Inten -- 572.4381 9.9550 181.0301 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 0.02 -0.00 5 1 0.01 -0.10 0.01 0.01 -0.04 0.01 0.05 -0.32 -0.02 6 7 0.01 0.03 -0.04 0.01 0.03 -0.06 -0.01 -0.02 0.05 7 7 0.01 0.03 -0.04 0.01 0.03 -0.04 -0.01 -0.02 0.04 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.05 -0.09 9 7 -0.04 -0.03 0.16 0.02 -0.01 -0.08 -0.01 -0.06 0.03 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.03 0.02 -0.00 -0.03 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.01 -0.01 -0.03 13 6 -0.09 0.01 0.04 -0.10 0.01 0.04 -0.07 -0.01 0.07 14 6 0.01 -0.00 0.00 0.01 0.01 -0.07 0.06 0.03 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.22 0.01 16 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.07 -0.07 0.09 17 6 0.00 0.01 -0.00 0.02 -0.04 0.02 -0.10 0.27 -0.11 18 6 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.18 -0.02 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.08 -0.05 0.10 20 6 0.00 0.00 0.01 0.00 -0.05 0.01 -0.03 0.28 -0.07 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.05 22 6 0.03 -0.06 -0.10 -0.02 0.04 0.06 0.01 0.02 -0.02 23 6 0.01 -0.08 -0.03 -0.01 0.02 0.02 -0.00 -0.06 0.01 24 6 0.00 0.15 -0.02 0.00 -0.04 -0.01 0.00 0.15 -0.04 25 6 0.01 0.10 -0.08 -0.01 -0.08 0.05 -0.00 -0.14 0.05 26 6 -0.01 -0.05 0.05 0.01 0.03 -0.03 0.02 0.02 -0.09 27 6 0.00 -0.07 0.02 -0.01 0.05 0.01 -0.03 0.10 0.07 28 6 -0.00 0.19 -0.05 0.00 -0.10 0.03 -0.00 -0.11 0.04 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.03 0.03 -0.12 30 6 0.02 -0.10 -0.04 -0.01 0.05 0.02 -0.02 0.06 0.04 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.09 0.07 -0.02 0.08 0.06 -0.00 0.01 -0.00 33 1 -0.01 0.00 0.07 -0.01 -0.01 0.08 0.03 -0.05 -0.11 34 1 -0.00 -0.01 0.00 -0.03 0.02 -0.02 0.18 -0.09 0.21 35 1 -0.01 0.02 0.02 0.00 0.01 -0.01 0.04 -0.03 0.05 36 1 0.00 0.01 -0.02 0.02 0.01 -0.07 0.08 0.00 -0.22 37 1 -0.05 0.07 0.19 0.02 -0.04 -0.08 -0.01 -0.03 0.06 38 1 0.01 -0.05 -0.03 0.01 0.03 -0.06 0.02 0.02 -0.10 39 1 0.04 -0.22 -0.09 -0.00 0.04 -0.01 0.04 -0.11 -0.10 40 1 -0.07 -0.09 0.33 0.02 0.03 -0.08 -0.04 -0.02 0.18 41 1 -0.03 0.06 0.09 -0.00 0.02 -0.01 -0.02 0.09 0.06 42 1 0.36 -0.08 -0.08 0.38 -0.09 -0.06 0.35 -0.07 -0.20 43 1 0.50 0.05 -0.41 0.64 0.06 -0.54 0.12 0.14 0.05 94 95 96 A A A Frequencies -- 1388.7856 1390.0486 1424.5060 Red. masses -- 3.6443 3.7212 3.8732 Frc consts -- 4.1413 4.2363 4.6307 IR Inten -- 173.6185 639.6860 72.0689 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 0.00 0.01 0.01 -0.02 0.01 -0.03 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -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 -0.02 0.09 -0.00 -0.01 0.05 0.02 0.01 -0.13 0.01 6 7 0.03 0.04 -0.13 0.02 0.02 -0.07 -0.00 -0.00 0.01 7 7 0.01 0.05 -0.07 0.01 0.03 -0.04 0.00 -0.01 -0.01 8 7 -0.04 -0.08 0.20 -0.04 -0.06 0.12 -0.00 -0.01 0.01 9 7 0.01 0.03 -0.05 -0.02 -0.08 0.09 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 0.00 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 12 6 -0.02 -0.00 0.10 -0.01 0.02 0.05 0.00 0.00 -0.01 13 6 0.07 0.00 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.01 14 6 -0.03 0.08 0.01 -0.00 0.01 0.02 0.06 0.03 0.03 15 6 0.01 -0.11 0.02 0.01 0.10 0.01 -0.17 -0.06 -0.18 16 6 0.04 -0.04 0.05 -0.03 -0.01 -0.03 0.11 0.12 0.12 17 6 -0.07 0.12 -0.07 0.01 -0.07 0.01 0.10 -0.05 0.11 18 6 -0.01 -0.09 -0.01 -0.01 0.04 -0.01 -0.15 -0.17 -0.16 19 6 0.05 -0.01 0.06 -0.00 -0.00 -0.00 0.09 0.13 0.09 20 6 -0.02 0.13 -0.04 0.01 -0.06 0.02 0.05 -0.08 0.06 21 6 0.01 -0.00 -0.02 -0.02 -0.00 0.03 0.00 -0.00 -0.01 22 6 -0.01 -0.01 0.04 0.01 -0.01 -0.05 -0.01 -0.00 0.02 23 6 -0.00 0.05 0.00 0.01 -0.10 -0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.10 0.02 0.00 0.23 -0.04 -0.00 0.01 0.00 25 6 -0.00 0.06 -0.01 0.00 -0.13 0.03 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.05 0.02 0.01 -0.10 0.00 -0.00 -0.00 27 6 0.01 -0.05 -0.04 -0.03 0.10 0.09 -0.00 0.00 0.00 28 6 0.00 0.04 -0.02 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.06 0.03 0.03 -0.13 0.00 0.00 -0.01 30 6 0.01 -0.02 -0.02 -0.02 0.05 0.05 -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 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.00 33 1 -0.04 0.04 0.20 -0.02 0.04 0.10 -0.00 0.03 0.02 34 1 0.05 -0.04 0.05 -0.06 -0.01 -0.07 -0.27 0.17 -0.36 35 1 0.01 -0.05 0.00 -0.05 -0.03 -0.02 0.10 0.64 0.21 36 1 0.03 0.00 -0.06 0.05 0.02 -0.17 0.01 0.00 -0.04 37 1 0.01 0.01 -0.06 -0.03 -0.02 0.13 -0.00 0.00 0.01 38 1 -0.00 0.00 0.03 0.01 -0.00 -0.06 -0.00 -0.00 0.00 39 1 -0.02 0.08 0.05 0.04 -0.17 -0.12 0.00 -0.01 -0.01 40 1 0.03 0.02 -0.13 -0.07 -0.04 0.28 -0.00 -0.00 0.01 41 1 0.01 -0.04 -0.04 -0.03 0.08 0.08 0.00 -0.00 -0.00 42 1 -0.57 0.08 0.44 -0.55 0.11 0.35 -0.03 -0.02 0.13 43 1 0.11 -0.17 -0.32 -0.26 -0.18 0.02 0.02 0.08 0.05 97 98 99 A A A Frequencies -- 1433.0584 1457.9016 1463.5257 Red. masses -- 4.1832 2.7971 3.3507 Frc consts -- 5.0616 3.5028 4.2285 IR Inten -- 20.9801 285.2089 172.1518 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 0.03 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 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 -0.02 0.04 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.00 -0.01 0.02 -0.00 0.00 0.00 7 7 -0.04 0.09 0.18 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.16 -0.03 0.02 -0.04 -0.04 0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.03 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.05 -0.19 -0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 -0.00 0.03 0.00 0.00 -0.00 -0.00 13 6 0.02 -0.04 0.00 0.00 0.04 0.08 -0.00 0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.01 0.13 0.01 0.00 -0.00 0.00 16 6 0.00 0.01 0.00 0.07 -0.04 0.08 0.01 0.00 0.01 17 6 0.01 -0.01 0.02 -0.10 -0.09 -0.11 -0.02 -0.01 -0.02 18 6 -0.01 -0.01 -0.01 -0.05 0.03 -0.05 -0.00 0.01 0.00 19 6 -0.00 0.01 -0.01 0.15 -0.01 0.17 0.01 0.00 0.01 20 6 0.01 -0.01 0.01 -0.10 -0.03 -0.11 -0.01 0.00 -0.02 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.13 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.12 -0.04 26 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.12 -0.06 29 6 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.10 -0.15 30 6 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.20 31 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 32 1 -0.01 0.33 0.03 -0.01 0.05 0.02 -0.00 -0.00 0.00 33 1 0.06 -0.46 -0.24 0.01 0.00 -0.05 -0.00 0.00 0.01 34 1 -0.00 0.02 -0.01 -0.28 -0.03 -0.38 -0.03 0.00 -0.04 35 1 0.01 0.05 0.02 -0.16 -0.20 -0.14 -0.01 -0.04 -0.02 36 1 -0.01 -0.01 0.03 -0.03 -0.00 0.10 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 0.01 -0.08 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.08 -0.19 0.39 39 1 -0.00 -0.00 0.00 -0.01 0.05 0.02 0.07 -0.41 -0.16 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.21 0.28 41 1 -0.00 0.00 0.00 -0.01 0.05 0.02 0.08 -0.44 -0.18 42 1 0.07 0.01 -0.46 -0.16 0.14 -0.43 -0.01 0.02 -0.08 43 1 -0.27 -0.08 0.19 -0.08 -0.44 -0.28 0.01 -0.06 -0.05 100 101 102 A A A Frequencies -- 1471.5587 1493.6486 1501.4610 Red. masses -- 1.4960 4.4846 3.3596 Frc consts -- 1.9087 5.8948 4.4624 IR Inten -- 58.6251 300.1344 37.1789 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 -0.00 -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 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.03 0.02 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 -0.01 -0.01 0.03 -0.11 -0.11 8 7 -0.02 0.06 0.04 -0.00 0.02 0.01 -0.05 0.24 0.18 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -0.00 -0.01 0.01 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 -0.01 -0.00 0.01 0.01 -0.02 0.11 0.10 12 6 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.04 -0.09 -0.00 -0.00 0.00 0.01 -0.05 -0.01 14 6 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.00 24 6 -0.00 0.00 0.01 -0.09 0.07 0.36 0.01 0.01 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.03 0.03 -0.12 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 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 -0.04 -0.02 0.00 -0.02 -0.00 0.03 -0.33 -0.09 33 1 -0.01 -0.02 0.04 -0.00 0.00 0.02 -0.07 0.00 0.31 34 1 -0.11 -0.01 -0.15 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.07 -0.11 -0.07 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.11 0.22 0.40 0.00 -0.01 -0.02 38 1 -0.00 -0.00 0.00 -0.08 -0.04 0.34 0.01 0.01 -0.03 39 1 -0.00 0.00 0.00 -0.08 0.20 0.26 0.00 -0.01 -0.02 40 1 -0.00 -0.00 0.01 -0.09 -0.01 0.35 0.01 0.01 -0.02 41 1 -0.00 0.00 0.00 -0.06 0.20 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.21 0.45 0.02 -0.00 -0.05 0.06 0.03 -0.70 43 1 0.10 0.58 0.38 0.00 -0.01 -0.01 -0.15 -0.25 -0.05 103 104 105 A A A Frequencies -- 1562.1832 1577.2613 1581.2951 Red. masses -- 3.4657 5.9555 6.8532 Frc consts -- 4.9832 8.7292 10.0964 IR Inten -- 52.8270 230.4443 1295.2317 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 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.02 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.01 6 7 0.00 -0.00 -0.01 -0.02 0.03 0.07 0.03 -0.04 -0.11 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.07 -0.05 8 7 -0.00 0.01 0.00 -0.01 0.01 0.04 0.01 -0.01 -0.07 9 7 -0.01 0.02 0.04 -0.01 -0.04 0.03 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.02 0.01 0.02 -0.10 -0.08 -0.03 0.14 0.10 12 6 -0.00 -0.00 0.01 0.03 -0.03 -0.12 -0.04 0.06 0.17 13 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.02 0.00 -0.03 -0.03 -0.02 0.03 0.01 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.08 0.21 0.07 0.09 0.27 0.08 16 6 0.01 0.03 0.01 -0.04 -0.11 -0.04 -0.08 -0.13 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.23 -0.02 0.01 0.25 0.00 18 6 0.00 0.04 0.00 -0.03 -0.20 -0.04 -0.06 -0.24 -0.07 19 6 0.01 -0.01 0.01 0.01 0.06 0.01 0.04 0.07 0.04 20 6 -0.00 0.04 -0.01 0.00 -0.17 0.03 -0.01 -0.19 0.02 21 6 -0.05 -0.05 0.15 0.06 0.07 -0.20 -0.07 -0.06 0.20 22 6 0.04 0.05 -0.15 -0.06 -0.06 0.21 0.06 0.07 -0.20 23 6 -0.01 0.06 0.04 -0.01 0.03 0.03 -0.01 0.03 0.02 24 6 0.03 -0.10 -0.10 0.05 0.01 -0.18 -0.02 -0.09 0.09 25 6 -0.05 0.08 0.17 -0.03 0.08 0.11 0.01 -0.04 -0.03 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.01 -0.04 -0.04 -0.01 -0.00 0.03 28 6 -0.04 0.06 0.14 -0.02 -0.02 0.10 0.01 0.04 -0.05 29 6 0.03 0.05 -0.13 0.02 0.05 -0.11 -0.01 -0.04 0.06 30 6 0.02 -0.11 -0.03 0.01 -0.08 -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 -0.04 -0.01 -0.03 0.24 0.07 0.04 -0.33 -0.10 33 1 0.00 -0.02 -0.01 -0.04 0.15 0.16 0.05 -0.22 -0.23 34 1 -0.02 0.03 -0.03 0.07 -0.13 0.12 0.08 -0.15 0.14 35 1 -0.02 -0.03 -0.03 0.08 0.16 0.14 0.07 0.22 0.17 36 1 0.07 -0.02 -0.21 -0.11 0.03 0.31 0.07 -0.02 -0.23 37 1 0.03 -0.05 -0.11 0.03 -0.09 -0.15 -0.01 0.03 0.03 38 1 -0.10 -0.03 0.45 -0.04 -0.01 0.18 0.00 -0.00 -0.01 39 1 -0.09 0.27 0.28 -0.04 0.16 0.12 0.01 -0.06 -0.02 40 1 -0.10 -0.03 0.41 -0.06 -0.01 0.26 0.03 -0.01 -0.12 41 1 -0.09 0.25 0.28 -0.06 0.15 0.18 0.03 -0.08 -0.09 42 1 -0.02 0.01 -0.01 0.05 -0.01 -0.00 0.05 -0.02 0.04 43 1 -0.02 -0.02 0.01 0.04 0.02 -0.03 -0.06 0.06 0.11 106 107 108 A A A Frequencies -- 1584.0630 1628.6004 1644.6371 Red. masses -- 5.0349 7.0559 7.8696 Frc consts -- 7.4437 11.0263 12.5414 IR Inten -- 79.8656 0.9269 142.9792 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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.10 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.04 0.21 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.27 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.05 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.05 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.14 16 6 0.02 0.02 0.02 -0.01 -0.00 -0.01 0.28 -0.08 0.33 17 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.21 0.16 -0.26 18 6 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.25 20 6 0.01 0.02 0.00 -0.01 0.00 -0.01 0.14 -0.21 0.17 21 6 0.06 0.06 -0.19 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.05 -0.06 0.19 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.03 0.05 -0.10 -0.01 -0.09 0.07 -0.00 0.00 0.02 25 6 -0.01 0.04 0.04 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 -0.00 0.01 -0.02 -0.19 0.17 -0.00 -0.01 0.00 27 6 0.01 -0.00 -0.02 -0.03 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.01 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.01 0.03 -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 0.05 -0.48 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.33 -0.38 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.02 0.02 -0.03 0.01 -0.00 0.02 -0.33 -0.06 -0.42 35 1 0.00 -0.05 -0.03 0.00 0.02 0.00 0.01 -0.26 0.04 36 1 -0.08 0.02 0.25 0.03 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.06 0.03 0.10 -0.17 -0.34 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.12 -0.07 0.11 0.23 -0.00 0.00 0.00 41 1 -0.03 0.07 0.09 -0.07 0.07 0.25 -0.00 0.00 0.00 42 1 0.01 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.01 0.06 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1680.8181 2362.9485 3125.1581 Red. masses -- 6.1001 12.6798 1.0648 Frc consts -- 10.1538 41.7130 6.1274 IR Inten -- 30.4825 227.9904 9.2659 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 -0.00 -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 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.09 0.41 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.47 -0.51 0.57 112 113 114 A A A Frequencies -- 3162.6464 3217.7815 3234.3785 Red. masses -- 1.0884 1.1032 1.0889 Frc consts -- 6.4141 6.7302 6.7117 IR Inten -- 312.5955 1.3005 5.1241 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 -0.05 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 0.04 -0.04 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 0.01 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.64 -0.47 0.60 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 -0.09 0.76 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.13 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.06 42 1 -0.00 -0.00 -0.00 0.21 0.87 0.12 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.23 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3237.8971 3246.1317 3246.4328 Red. masses -- 1.0898 1.0897 1.0908 Frc consts -- 6.7318 6.7653 6.7732 IR Inten -- 1.0784 28.2393 0.0739 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 0.04 0.00 -0.00 -0.08 -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 -0.07 -0.01 -0.00 -0.04 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.01 0.01 -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 0.01 -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 0.00 -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 -0.01 -0.49 -0.01 0.02 0.87 0.02 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 0.01 0.86 0.10 0.00 0.48 0.05 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 0.01 -0.12 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 39 1 0.01 0.07 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 40 1 -0.10 0.83 0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.07 -0.33 0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.01 0.02 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 -- 3248.0830 3251.6849 3284.1375 Red. masses -- 1.0964 1.0959 1.0975 Frc consts -- 6.8151 6.8274 6.9744 IR Inten -- 9.8894 3.9187 5.9708 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 -0.00 -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 0.00 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 0.01 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.01 -0.04 0.05 -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 -0.01 -0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.01 0.01 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 -0.19 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 34 1 0.00 0.01 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 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.01 -0.04 0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.07 0.60 0.08 -0.01 0.10 0.01 -0.00 0.00 0.00 39 1 0.10 0.49 -0.58 0.02 0.09 -0.10 0.00 0.00 -0.00 40 1 -0.01 0.08 0.01 0.06 -0.50 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.10 -0.11 -0.11 -0.54 0.64 -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 -0.00 121 122 123 A A A Frequencies -- 3291.2892 3306.3020 3822.5961 Red. masses -- 1.0943 1.1005 1.0663 Frc consts -- 6.9845 7.0879 9.1801 IR Inten -- 42.4286 2.0222 61.6451 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 0.97 0.21 0.06 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 -0.01 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 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 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 -- 5731.08394******************** X -0.20786 -0.67971 0.70341 Y 0.01571 0.71670 0.69720 Z 0.97803 -0.15597 0.13830 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01511 0.00280 0.00265 Rotational constants (GHZ): 0.31490 0.05836 0.05520 Zero-point vibrational energy 802065.1 (Joules/Mol) 191.69817 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.97 23.80 41.42 44.91 63.33 (Kelvin) 64.30 84.94 90.94 123.58 150.30 183.53 199.89 221.52 236.82 250.72 273.36 317.94 344.37 395.51 410.24 422.86 448.74 495.57 518.83 545.91 567.73 576.59 583.11 638.80 648.28 663.94 697.55 720.16 770.44 783.18 804.58 817.39 821.24 837.02 856.56 869.02 913.62 946.15 961.47 965.53 972.60 1003.58 1009.42 1073.28 1077.47 1113.07 1137.45 1165.11 1178.12 1214.27 1222.37 1241.78 1251.24 1255.22 1265.71 1299.83 1304.98 1313.28 1347.46 1369.48 1406.85 1414.04 1442.36 1449.20 1484.16 1490.46 1502.31 1515.46 1583.54 1654.05 1694.08 1697.92 1707.71 1740.38 1750.26 1784.74 1790.42 1802.25 1803.50 1838.76 1858.36 1880.06 1908.37 1917.82 1927.94 1959.17 1973.02 1990.78 1998.15 1999.97 2049.55 2061.85 2097.60 2105.69 2117.24 2149.03 2160.27 2247.63 2269.33 2275.13 2279.11 2343.19 2366.27 2418.32 3399.76 4496.41 4550.34 4629.67 4653.55 4658.61 4670.46 4670.89 4673.27 4678.45 4725.14 4735.43 4757.03 5499.86 Zero-point correction= 0.305490 (Hartree/Particle) Thermal correction to Energy= 0.330517 Thermal correction to Enthalpy= 0.331461 Thermal correction to Gibbs Free Energy= 0.246102 Sum of electronic and zero-point Energies= -1753.241890 Sum of electronic and thermal Energies= -1753.216863 Sum of electronic and thermal Enthalpies= -1753.215919 Sum of electronic and thermal Free Energies= -1753.301278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.403 95.332 179.654 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.625 89.371 98.648 Vibration 1 0.593 1.987 7.804 Vibration 2 0.593 1.986 7.012 Vibration 3 0.593 1.984 5.911 Vibration 4 0.594 1.983 5.751 Vibration 5 0.595 1.980 5.070 Vibration 6 0.595 1.980 5.039 Vibration 7 0.596 1.974 4.489 Vibration 8 0.597 1.972 4.354 Vibration 9 0.601 1.959 3.751 Vibration 10 0.605 1.946 3.369 Vibration 11 0.611 1.926 2.983 Vibration 12 0.615 1.914 2.819 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.496 Vibration 15 0.627 1.874 2.389 Vibration 16 0.633 1.854 2.228 Vibration 17 0.648 1.809 1.951 Vibration 18 0.657 1.780 1.808 Vibration 19 0.677 1.720 1.565 Vibration 20 0.683 1.701 1.503 Vibration 21 0.689 1.685 1.451 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.587 1.192 Vibration 24 0.735 1.553 1.119 Vibration 25 0.749 1.514 1.041 Vibration 26 0.762 1.482 0.983 Vibration 27 0.767 1.468 0.960 Vibration 28 0.770 1.459 0.943 Vibration 29 0.803 1.374 0.814 Vibration 30 0.809 1.360 0.794 Vibration 31 0.819 1.336 0.762 Vibration 32 0.841 1.284 0.697 Vibration 33 0.856 1.249 0.657 Vibration 34 0.890 1.172 0.575 Vibration 35 0.899 1.152 0.556 Vibration 36 0.915 1.120 0.525 Vibration 37 0.924 1.100 0.508 Vibration 38 0.927 1.094 0.503 Vibration 39 0.939 1.071 0.482 Vibration 40 0.953 1.042 0.458 Vibration 41 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.632545-113 -113.198908 -260.650119 Total V=0 0.207412D+28 27.316833 62.899333 Vib (Bot) 0.683464-129 -129.165284 -297.414058 Vib (Bot) 1 0.186689D+02 1.271118 2.926858 Vib (Bot) 2 0.125263D+02 1.097824 2.527833 Vib (Bot) 3 0.719304D+01 0.856912 1.973114 Vib (Bot) 4 0.663319D+01 0.821723 1.892087 Vib (Bot) 5 0.469919D+01 0.672023 1.547389 Vib (Bot) 6 0.462769D+01 0.665364 1.532057 Vib (Bot) 7 0.349821D+01 0.543846 1.252252 Vib (Bot) 8 0.326583D+01 0.513994 1.183514 Vib (Bot) 9 0.239538D+01 0.379374 0.873541 Vib (Bot) 10 0.196281D+01 0.292879 0.674380 Vib (Bot) 11 0.159921D+01 0.203905 0.469508 Vib (Bot) 12 0.146399D+01 0.165539 0.381168 Vib (Bot) 13 0.131547D+01 0.119081 0.274195 Vib (Bot) 14 0.122647D+01 0.088659 0.204144 Vib (Bot) 15 0.115486D+01 0.062528 0.143976 Vib (Bot) 16 0.105340D+01 0.022595 0.052026 Vib (Bot) 17 0.894760D+00 -0.048293 -0.111199 Vib (Bot) 18 0.819456D+00 -0.086474 -0.199115 Vib (Bot) 19 0.701271D+00 -0.154114 -0.354861 Vib (Bot) 20 0.672447D+00 -0.172342 -0.396832 Vib (Bot) 21 0.649271D+00 -0.187574 -0.431904 Vib (Bot) 22 0.605608D+00 -0.217809 -0.501523 Vib (Bot) 23 0.537570D+00 -0.269565 -0.620696 Vib (Bot) 24 0.508077D+00 -0.294071 -0.677123 Vib (Bot) 25 0.476717D+00 -0.321739 -0.740832 Vib (Bot) 26 0.453475D+00 -0.343446 -0.790814 Vib (Bot) 27 0.444509D+00 -0.352119 -0.810784 Vib (Bot) 28 0.438081D+00 -0.358446 -0.825352 Vib (Bot) 29 0.388121D+00 -0.411032 -0.946437 Vib (Bot) 30 0.380418D+00 -0.419739 -0.966484 Vib (Bot) 31 0.368139D+00 -0.433988 -0.999294 Vib (Bot) 32 0.343535D+00 -0.464029 -1.068466 Vib (Bot) 33 0.328196D+00 -0.483866 -1.114144 Vib (Bot) 34 0.297134D+00 -0.527048 -1.213573 Vib (Bot) 35 0.289866D+00 -0.537802 -1.238335 Vib (Bot) 36 0.278147D+00 -0.555726 -1.279606 Vib (Bot) 37 0.271407D+00 -0.566379 -1.304135 Vib (Bot) 38 0.269424D+00 -0.569564 -1.311469 Vib (Bot) 39 0.261474D+00 -0.582572 -1.341422 Vib (Bot) 40 0.252018D+00 -0.598569 -1.378256 Vib (Bot) 41 0.246200D+00 -0.608712 -1.401611 Vib (V=0) 0.224108D+12 11.350457 26.135393 Vib (V=0) 1 0.191756D+02 1.282748 2.953637 Vib (V=0) 2 0.130363D+02 1.115155 2.567739 Vib (V=0) 3 0.771040D+01 0.887077 2.042570 Vib (V=0) 4 0.715201D+01 0.854428 1.967394 Vib (V=0) 5 0.522571D+01 0.718145 1.653591 Vib (V=0) 6 0.515462D+01 0.712197 1.639893 Vib (V=0) 7 0.403376D+01 0.605710 1.394700 Vib (V=0) 8 0.380388D+01 0.580227 1.336023 Vib (V=0) 9 0.294701D+01 0.469381 1.080789 Vib (V=0) 10 0.252550D+01 0.402347 0.926438 Vib (V=0) 11 0.217555D+01 0.337569 0.777281 Vib (V=0) 12 0.204702D+01 0.311123 0.716386 Vib (V=0) 13 0.190729D+01 0.280417 0.645683 Vib (V=0) 14 0.182448D+01 0.261138 0.601294 Vib (V=0) 15 0.175845D+01 0.245130 0.564432 Vib (V=0) 16 0.166604D+01 0.221687 0.510452 Vib (V=0) 17 0.152499D+01 0.183266 0.421985 Vib (V=0) 18 0.145995D+01 0.164339 0.378404 Vib (V=0) 19 0.136127D+01 0.133943 0.308416 Vib (V=0) 20 0.133796D+01 0.126445 0.291150 Vib (V=0) 21 0.131948D+01 0.120404 0.277240 Vib (V=0) 22 0.128534D+01 0.109018 0.251024 Vib (V=0) 23 0.123415D+01 0.091369 0.210385 Vib (V=0) 24 0.121284D+01 0.083804 0.192965 Vib (V=0) 25 0.119084D+01 0.075853 0.174659 Vib (V=0) 26 0.117501D+01 0.070042 0.161278 Vib (V=0) 27 0.116902D+01 0.067822 0.156166 Vib (V=0) 28 0.116477D+01 0.066239 0.152521 Vib (V=0) 29 0.113296D+01 0.054215 0.124834 Vib (V=0) 30 0.112827D+01 0.052411 0.120682 Vib (V=0) 31 0.112091D+01 0.049570 0.114139 Vib (V=0) 32 0.110664D+01 0.044008 0.101332 Vib (V=0) 33 0.109809D+01 0.040638 0.093573 Vib (V=0) 34 0.108163D+01 0.034077 0.078465 Vib (V=0) 35 0.107795D+01 0.032597 0.075058 Vib (V=0) 36 0.107216D+01 0.030259 0.069674 Vib (V=0) 37 0.106891D+01 0.028942 0.066642 Vib (V=0) 38 0.106797D+01 0.028559 0.065759 Vib (V=0) 39 0.106424D+01 0.027040 0.062262 Vib (V=0) 40 0.105992D+01 0.025274 0.058196 Vib (V=0) 41 0.105733D+01 0.024210 0.055745 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272505D+08 7.435374 17.120581 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000375 -0.000000044 -0.000000100 2 9 -0.000001374 0.000000863 0.000000605 3 9 0.000000148 -0.000000116 -0.000000084 4 8 -0.000000880 -0.000000073 -0.000000202 5 1 -0.000000945 0.000000184 0.000000026 6 7 -0.000001668 -0.000000571 -0.000000796 7 7 -0.000000929 -0.000000527 -0.000000659 8 7 -0.000000934 -0.000000529 -0.000000652 9 7 0.000000483 -0.000000000 0.000000080 10 7 0.000002610 0.000000212 0.000000610 11 6 -0.000001375 -0.000000544 -0.000000740 12 6 -0.000001390 -0.000000551 -0.000000733 13 6 -0.000000523 -0.000000493 -0.000000542 14 6 -0.000000504 -0.000000103 -0.000000201 15 6 -0.000000547 0.000000145 0.000000068 16 6 -0.000000952 0.000000402 0.000000227 17 6 -0.000000993 0.000000634 0.000000442 18 6 -0.000000626 0.000000644 0.000000507 19 6 -0.000000248 0.000000349 0.000000332 20 6 -0.000000227 0.000000172 0.000000099 21 6 -0.000000041 -0.000000081 -0.000000093 22 6 0.000000044 -0.000000031 -0.000000018 23 6 0.000000058 0.000000011 0.000000016 24 6 0.000000495 0.000000017 0.000000112 25 6 0.000000948 0.000000060 0.000000206 26 6 0.000000987 0.000000067 0.000000203 27 6 0.000001411 0.000000090 0.000000317 28 6 0.000001811 0.000000137 0.000000406 29 6 0.000001778 0.000000147 0.000000395 30 6 0.000001349 0.000000087 0.000000295 31 6 0.000002238 0.000000193 0.000000555 32 1 -0.000001489 -0.000000570 -0.000000776 33 1 -0.000001479 -0.000000541 -0.000000748 34 1 -0.000001237 0.000000404 0.000000195 35 1 -0.000000672 0.000000839 0.000000697 36 1 0.000000264 -0.000000081 -0.000000039 37 1 -0.000000018 0.000000017 0.000000014 38 1 0.000000672 0.000000039 0.000000142 39 1 0.000001427 0.000000106 0.000000331 40 1 0.000002093 0.000000164 0.000000485 41 1 0.000001329 0.000000093 0.000000297 42 1 -0.000000212 -0.000000559 -0.000000568 43 1 -0.000000505 -0.000000666 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000000734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000032 RMS 0.000000006 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 --- 0.00039 0.00300 0.00331 0.00516 0.00654 Eigenvalues --- 0.00833 0.01064 0.01279 0.01535 0.01562 Eigenvalues --- 0.01644 0.01717 0.01746 0.01837 0.01859 Eigenvalues --- 0.02069 0.02139 0.02293 0.02331 0.02358 Eigenvalues --- 0.02444 0.02624 0.02655 0.02728 0.02735 Eigenvalues --- 0.02795 0.02853 0.03117 0.03333 0.03566 Eigenvalues --- 0.03744 0.04241 0.04316 0.04781 0.05151 Eigenvalues --- 0.05654 0.05878 0.06318 0.06563 0.07048 Eigenvalues --- 0.07351 0.08067 0.08275 0.09921 0.10687 Eigenvalues --- 0.10745 0.11108 0.11285 0.11399 0.11688 Eigenvalues --- 0.11842 0.11935 0.11992 0.12185 0.12745 Eigenvalues --- 0.14110 0.15007 0.15454 0.15811 0.16194 Eigenvalues --- 0.17709 0.17848 0.18092 0.18194 0.18995 Eigenvalues --- 0.19345 0.19524 0.19872 0.20622 0.21452 Eigenvalues --- 0.22441 0.23453 0.23802 0.24500 0.25803 Eigenvalues --- 0.26814 0.27612 0.27954 0.28121 0.29872 Eigenvalues --- 0.30726 0.31710 0.31787 0.34639 0.34748 Eigenvalues --- 0.35094 0.35416 0.36038 0.36439 0.36753 Eigenvalues --- 0.36878 0.36959 0.37312 0.37379 0.37392 Eigenvalues --- 0.37743 0.37853 0.37923 0.38328 0.38385 Eigenvalues --- 0.39654 0.40028 0.40247 0.41105 0.43206 Eigenvalues --- 0.43260 0.43399 0.44156 0.44688 0.46515 Eigenvalues --- 0.47344 0.47603 0.48135 0.48928 0.50245 Eigenvalues --- 0.52513 0.52626 0.53107 0.53367 0.53642 Eigenvalues --- 0.56331 0.62323 1.25954 Angle between quadratic step and forces= 67.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34953 0.00000 0.00000 0.00000 0.00000 3.34953 R2 3.18095 0.00000 0.00000 -0.00000 -0.00000 3.18095 R3 2.54863 -0.00000 0.00000 0.00000 0.00000 2.54863 R4 2.59803 0.00000 0.00000 0.00000 0.00000 2.59803 R5 1.82750 -0.00000 0.00000 0.00000 0.00000 1.82750 R6 2.66099 0.00000 0.00000 0.00000 0.00000 2.66099 R7 2.56885 0.00000 0.00000 0.00000 0.00000 2.56885 R8 2.49633 -0.00000 0.00000 -0.00000 -0.00000 2.49633 R9 2.55575 0.00000 0.00000 -0.00000 -0.00000 2.55575 R10 2.49613 -0.00000 0.00000 -0.00000 -0.00000 2.49613 R11 2.54532 -0.00000 0.00000 0.00000 0.00000 2.54532 R12 2.72475 0.00000 0.00000 -0.00000 -0.00000 2.72475 R13 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R14 2.52727 0.00000 0.00000 -0.00000 -0.00000 2.52727 R15 2.19736 -0.00000 0.00000 -0.00000 -0.00000 2.19736 R16 2.04436 0.00000 0.00000 -0.00000 -0.00000 2.04436 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92987 -0.00000 0.00000 0.00000 0.00000 2.92987 R19 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95545 -0.00000 0.00000 -0.00000 -0.00000 2.95545 R22 2.79492 0.00000 0.00000 0.00000 0.00000 2.79492 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63847 0.00000 0.00000 -0.00000 -0.00000 2.63847 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R27 2.63867 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R28 2.61809 -0.00000 0.00000 0.00000 0.00000 2.61809 R29 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R30 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R31 2.61009 0.00000 0.00000 -0.00000 -0.00000 2.61009 R32 2.05073 0.00000 0.00000 -0.00000 -0.00000 2.05073 R33 2.65768 -0.00000 0.00000 -0.00000 -0.00000 2.65768 R34 2.04421 0.00000 0.00000 -0.00000 -0.00000 2.04421 R35 2.78027 -0.00000 0.00000 -0.00000 -0.00000 2.78027 R36 2.64893 -0.00000 0.00000 -0.00000 -0.00000 2.64893 R37 2.65044 -0.00000 0.00000 -0.00000 -0.00000 2.65044 R38 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R39 2.04927 -0.00000 0.00000 0.00000 0.00000 2.04927 R40 2.64871 0.00000 0.00000 0.00000 0.00000 2.64871 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65032 R43 2.70211 0.00000 0.00000 0.00000 0.00000 2.70211 R44 2.61745 0.00000 0.00000 0.00000 0.00000 2.61745 R45 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55401 0.00000 0.00000 -0.00000 -0.00000 1.55401 A2 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A3 1.78765 0.00000 0.00000 0.00000 0.00000 1.78765 A4 1.78566 -0.00000 0.00000 -0.00000 -0.00000 1.78566 A5 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A6 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A7 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 A8 1.95791 0.00000 0.00000 -0.00000 -0.00000 1.95791 A9 2.01046 0.00000 0.00000 0.00000 0.00000 2.01046 A10 2.15141 -0.00000 0.00000 -0.00000 -0.00000 2.15141 A11 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A12 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A13 2.21614 0.00000 0.00000 0.00000 0.00000 2.21614 A14 2.14160 0.00000 0.00000 -0.00000 -0.00000 2.14160 A15 1.95781 0.00000 0.00000 0.00000 0.00000 1.95781 A16 1.87870 -0.00000 0.00000 0.00000 0.00000 1.87870 A17 1.90755 -0.00000 0.00000 -0.00000 -0.00000 1.90755 A18 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A19 1.88465 -0.00000 0.00000 0.00000 0.00000 1.88465 A20 1.91353 0.00000 0.00000 -0.00000 -0.00000 1.91353 A21 1.83581 -0.00000 0.00000 -0.00000 -0.00000 1.83581 A22 1.95573 0.00000 0.00000 -0.00000 -0.00000 1.95573 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93384 0.00000 0.00000 -0.00000 -0.00000 1.93384 A25 1.93192 -0.00000 0.00000 -0.00000 -0.00000 1.93192 A26 1.85163 0.00000 0.00000 0.00000 0.00000 1.85163 A27 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.13006 -0.00000 0.00000 0.00000 0.00000 2.13006 A29 2.05934 -0.00000 0.00000 -0.00000 -0.00000 2.05934 A30 2.07373 -0.00000 0.00000 0.00000 0.00000 2.07373 A31 2.13710 0.00000 0.00000 -0.00000 -0.00000 2.13710 A32 2.07096 0.00000 0.00000 0.00000 0.00000 2.07096 A33 2.06368 0.00000 0.00000 -0.00000 -0.00000 2.06368 A34 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A35 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A36 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07779 A37 2.06181 -0.00000 0.00000 0.00000 0.00000 2.06181 A38 2.14238 0.00000 0.00000 0.00000 0.00000 2.14238 A39 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 A40 2.04649 -0.00000 0.00000 0.00000 0.00000 2.04649 A41 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A42 2.15039 -0.00000 0.00000 -0.00000 -0.00000 2.15039 A43 2.22999 -0.00000 0.00000 -0.00000 -0.00000 2.22999 A44 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 A45 2.01174 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2.09497 A64 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A65 2.09242 0.00000 0.00000 -0.00000 -0.00000 2.09242 A66 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A67 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A70 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A71 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A72 2.09747 -0.00000 0.00000 0.00000 0.00000 2.09747 A73 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00677 -0.00000 0.00000 -0.00000 -0.00000 -0.00677 D2 3.08067 -0.00000 0.00000 -0.00000 -0.00000 3.08067 D3 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00177 D4 3.13667 0.00000 0.00000 -0.00000 -0.00000 3.13667 D5 -2.88438 -0.00000 0.00000 -0.00000 -0.00000 -2.88439 D6 -0.78191 -0.00000 0.00000 -0.00000 -0.00000 -0.78191 D7 1.29805 0.00000 0.00000 -0.00000 -0.00000 1.29805 D8 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D9 3.13610 0.00000 0.00000 -0.00000 -0.00000 3.13610 D10 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D11 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D12 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D13 -3.11434 -0.00000 0.00000 -0.00000 -0.00000 -3.11434 D14 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D15 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D16 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D17 -3.13791 0.00000 0.00000 -0.00000 -0.00000 -3.13791 D18 3.11277 0.00000 0.00000 0.00000 0.00000 3.11277 D19 -0.03059 0.00000 0.00000 0.00000 0.00000 -0.03059 D20 1.78161 0.00000 0.00000 -0.00000 -0.00000 1.78161 D21 -0.33478 -0.00000 0.00000 -0.00000 -0.00000 -0.33478 D22 -2.41190 0.00000 0.00000 -0.00000 -0.00000 -2.41190 D23 -1.32232 0.00000 0.00000 -0.00000 -0.00000 -1.32232 D24 2.84447 -0.00000 0.00000 -0.00000 -0.00000 2.84447 D25 0.76735 -0.00000 0.00000 -0.00000 -0.00000 0.76735 D26 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D27 -3.07971 0.00000 0.00000 0.00000 0.00000 -3.07971 D28 -0.00885 -0.00000 0.00000 -0.00000 -0.00000 -0.00885 D29 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D30 1.14113 -0.00000 0.00000 -0.00000 -0.00000 1.14113 D31 -0.97570 -0.00000 0.00000 -0.00000 -0.00000 -0.97571 D32 -3.02494 -0.00000 0.00000 -0.00000 -0.00000 -3.02495 D33 -3.05045 0.00000 0.00000 -0.00000 -0.00000 -3.05045 D34 1.11590 -0.00000 0.00000 -0.00000 -0.00000 1.11590 D35 -0.93334 -0.00000 0.00000 -0.00000 -0.00000 -0.93335 D36 -0.96186 0.00000 0.00000 -0.00000 -0.00000 -0.96186 D37 -3.07869 -0.00000 0.00000 -0.00000 -0.00000 -3.07869 D38 1.15525 -0.00000 0.00000 -0.00000 -0.00000 1.15525 D39 -0.04213 -0.00000 0.00000 -0.00000 -0.00000 -0.04213 D40 -3.12979 0.00000 0.00000 -0.00000 -0.00000 -3.12979 D41 2.00241 -0.00000 0.00000 -0.00000 -0.00000 2.00241 D42 -1.08526 -0.00000 0.00000 -0.00000 -0.00000 -1.08526 D43 -2.18297 -0.00000 0.00000 -0.00000 -0.00000 -2.18297 D44 1.01255 -0.00000 0.00000 -0.00000 -0.00000 1.01255 D45 0.11162 0.00000 0.00000 0.00000 0.00000 0.11162 D46 -3.02599 -0.00000 0.00000 0.00000 0.00000 -3.02599 D47 -1.93236 0.00000 0.00000 0.00001 0.00001 -1.93236 D48 1.21322 0.00000 0.00000 0.00000 0.00000 1.21322 D49 2.25176 0.00000 0.00000 0.00001 0.00001 2.25177 D50 -0.88584 0.00000 0.00000 0.00000 0.00000 -0.88584 D51 -3.11141 0.00000 0.00000 0.00000 0.00000 -3.11141 D52 -0.02720 0.00000 0.00000 0.00000 0.00000 -0.02720 D53 -0.02158 0.00000 0.00000 -0.00000 -0.00000 -0.02158 D54 3.06263 0.00000 0.00000 -0.00000 -0.00000 3.06263 D55 0.05296 -0.00000 0.00000 -0.00000 -0.00000 0.05296 D56 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12636 D57 -3.03569 0.00000 0.00000 -0.00000 -0.00000 -3.03569 D58 0.06818 -0.00000 0.00000 -0.00000 -0.00000 0.06818 D59 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D60 -0.05230 -0.00000 0.00000 0.00000 0.00000 -0.05230 D61 0.05265 -0.00000 0.00000 -0.00000 -0.00000 0.05265 D62 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D63 -3.10965 0.00000 0.00000 0.00000 0.00000 -3.10965 D64 0.08322 0.00000 0.00000 -0.00000 -0.00000 0.08322 D65 0.08243 -0.00000 0.00000 -0.00000 -0.00000 0.08243 D66 -3.00788 0.00000 0.00000 -0.00000 -0.00000 -3.00788 D67 -0.03630 0.00000 0.00000 0.00000 0.00000 -0.03630 D68 3.05152 -0.00000 0.00000 0.00000 0.00000 3.05152 D69 3.06432 -0.00000 0.00000 0.00000 0.00000 3.06432 D70 -0.03874 -0.00000 0.00000 0.00000 0.00000 -0.03874 D71 0.07762 0.00000 0.00000 -0.00000 -0.00000 0.07761 D72 -3.12271 -0.00000 0.00000 -0.00001 -0.00001 -3.12272 D73 -3.06791 0.00000 0.00000 -0.00000 -0.00000 -3.06791 D74 0.01495 0.00000 0.00000 -0.00000 -0.00000 0.01495 D75 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00359 D76 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D77 -3.13067 -0.00000 0.00000 0.00000 0.00000 -3.13067 D78 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D79 -3.08467 0.00000 0.00000 0.00004 0.00004 -3.08463 D80 0.05723 0.00000 0.00000 0.00004 0.00004 0.05727 D81 0.06743 0.00000 0.00000 0.00004 0.00004 0.06747 D82 -3.07385 0.00000 0.00000 0.00004 0.00004 -3.07381 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13888 D84 0.00759 -0.00000 0.00000 0.00000 0.00000 0.00759 D85 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D86 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13431 D87 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D90 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D91 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D94 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D95 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D96 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D97 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D98 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D99 0.00126 -0.00000 0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D102 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D103 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D105 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.287971D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7725 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6833 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3487 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3748 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4081 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.321 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3469 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4419 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3428 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3374 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1628 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5504 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.564 -DE/DX = 0.0 ! ! R22 R(14,21) 1.479 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3962 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3963 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0902 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4064 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4713 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4026 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4016 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3851 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0381 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2829 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4246 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3108 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7529 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0753 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1431 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1797 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1907 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2669 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.541 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3201 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9753 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7045 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.1741 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6414 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2944 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0945 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9824 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6372 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1842 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0549 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1181 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.8011 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6909 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0905 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8961 -DE/DX = 0.0 ! ! A28 A(14,15,20) 122.0432 -DE/DX = 0.0 ! ! A29 A(16,15,20) 117.9913 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8163 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4469 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6573 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2401 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7334 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9655 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0489 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1328 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7493 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.7584 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.2555 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.5016 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.208 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7689 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9666 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2642 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6975 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5174 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.711 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7602 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2259 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0127 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3217 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3248 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.351 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6085 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1877 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2038 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6034 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8694 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5267 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7099 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.257 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.033 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1567 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8867 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9567 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6553 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.0019 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3428 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6708 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1528 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1764 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0168 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3878 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5091 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1012 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.718 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2632 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8004 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.3728 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1208 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6851 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2541 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.853 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2167 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4386 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0584 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5142 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3125 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7892 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3489 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7528 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0788 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1817 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1919 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7634 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 162.9762 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 43.9659 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5768 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4544 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5072 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.968 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.382 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.9038 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.3167 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7781 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9361 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4768 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.1104 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3962 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.1909 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4137 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.324 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.7294 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1808 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0751 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0147 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3955 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3762 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.716 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.5123 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.0168 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.7549 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2706 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5584 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2364 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4757 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.0342 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.127 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.9323 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9064 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8548 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.9965 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0166 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8347 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1701 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.7684 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.7228 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.3387 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0796 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8392 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.5727 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2197 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4469 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.9185 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7782 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8564 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2058 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6353 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3739 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0555 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7365 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2814 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8658 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1163 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8445 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.435 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1376 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5829 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8579 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0695 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1247 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.948 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0464 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9596 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6805 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2327 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0593 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9653 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8541 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1214 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.072 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.967 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9525 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0085 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0208 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9474 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9401 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0135 -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 0.542222D+01 0.137819D+02 0.459715D+02 x 0.239895D+00 0.609751D+00 0.203391D+01 y -0.427913D+01 -0.108765D+02 -0.362800D+02 z 0.332143D+01 0.844224D+01 0.281603D+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 0.643737D+03 0.953920D+02 0.106138D+03 aniso 0.991351D+03 0.146903D+03 0.163452D+03 xx 0.228514D+03 0.338622D+02 0.376768D+02 yx -0.686526D+02 -0.101733D+02 -0.113193D+02 yy 0.535580D+03 0.793648D+02 0.883053D+02 zx 0.251063D+02 0.372037D+01 0.413947D+01 zy -0.305337D+03 -0.452463D+02 -0.503433D+02 zz 0.116712D+04 0.172949D+03 0.192432D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.70800462 17.81616735 1.13721764 9 -0.46636832 10.74447950 -9.44596158 9 5.55333762 19.08196522 -9.33851339 8 4.92838544 14.49935276 -2.78442763 1 3.13913023 14.15508622 -2.64372782 7 9.91119637 9.71733939 -6.71144303 7 9.40620802 13.41562678 -8.79849282 7 8.96193632 13.72401569 -6.30062306 7 3.11648354 22.08353748 -1.24122487 7 -1.12024515 34.40186591 4.82508048 6 9.96727954 10.98769934 -8.94349074 6 9.26390701 11.50403515 -5.09267463 6 8.20782283 16.14116941 -5.29416919 6 5.33357410 16.25958436 -4.73846692 6 3.76876834 15.60940117 -7.15989393 6 2.27728146 13.42808524 -7.21828394 6 0.96053563 12.85594969 -9.41193206 6 0.98942471 14.44995414 -11.51452840 6 2.52021958 16.57358623 -11.47888671 6 3.89474774 17.08226277 -9.34537657 6 4.57659664 18.84624712 -3.99838017 6 3.79295413 19.67225621 -1.64972949 6 2.77709786 20.38967802 2.75860726 6 2.55933073 22.52022329 1.18487538 6 1.77336048 25.05616137 2.01022116 6 1.30064046 25.60230513 4.55877141 6 0.55599992 28.00433911 5.29201021 6 0.27480140 29.90522310 3.46904145 6 0.74691691 29.38041720 0.91445741 6 1.48957353 26.97361037 0.20255218 6 -0.49434032 32.38513451 4.21728409 1 10.44645523 10.10532359 -10.72427491 1 8.99820228 11.29893100 -3.07906967 1 2.18829437 12.11578767 -5.64903909 1 -0.27218415 14.01170787 -13.08319225 1 4.62846906 20.28429422 -5.45948919 1 2.41415543 20.26533573 4.76648919 1 1.51648036 24.16189321 6.00034000 1 0.19430839 28.41544327 7.26659765 1 0.52883671 30.85506786 -0.49197934 1 1.85712727 26.54993084 -1.76780758 1 8.72038284 17.57731803 -6.67269201 1 9.21395255 16.48735397 -3.52472165 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.542222D+01 0.137819D+02 0.459715D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.542222D+01 0.137819D+02 0.459715D+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 0.643737D+03 0.953920D+02 0.106138D+03 aniso 0.991351D+03 0.146903D+03 0.163452D+03 xx 0.225892D+03 0.334737D+02 0.372445D+02 yx -0.479702D+02 -0.710845D+01 -0.790922D+01 yy 0.632000D+03 0.936528D+02 0.104203D+03 zx 0.239639D+02 0.355108D+01 0.395111D+01 zy 0.380893D+03 0.564426D+02 0.628008D+02 zz 0.107332D+04 0.159050D+03 0.176967D+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,2.1905717835,5.3541657562, 7.7221844696\F,-0.3445340023,7.4292206791,1.4360808376\F,2.9351367312, 10.1612960062,4.8118653535\O,2.7057667352,5.9286164466,5.0372366832\H, 1.7594325012,5.7375402653,4.9809633894\N,5.1926232235,6.0725303175,1.6 505663995\N,4.9192314418,8.1395207098,2.530340658\N,4.7464328423,7.191 4362271,3.4792223042\N,1.8711427833,7.7266909748,8.747188541\N,-0.0849 465639,9.1456759412,15.9571543\C,5.1845634281,7.4179244878,1.456255196 1\C,4.9088792973,5.9693956104,2.9366067294\C,4.3991166931,7.5475611766 ,4.8325712885\C,2.8943431285,7.3210170239,5.1294488628\C,2.0031476889, 8.1031445372,4.1096438423\C,1.1884843722,7.401959271,3.2146773475\C,0. 4346243588,8.1171538026,2.295493963\C,0.4189306085,9.5132932001,2.2789 414563\C,1.2531760342,10.205693551,3.1415238769\C,2.0354409422,9.49566 46652,4.0133588794\C,2.5412192241,7.8434047553,6.4673114304\C,2.191488 6292,7.1218689263,7.5919366611\C,1.7660028469,5.5022402837,9.344303274 8\C,1.6384723126,6.848955597,9.7290279078\C,1.2714396189,7.3189302352, 11.0740226322\C,1.0875158318,6.4265762694,12.1392894213\C,0.7386366201 ,6.8919986737,13.3975389361\C,0.5691137169,8.267480332,13.6070469858\C ,0.7528212257,9.1692776337,12.5487495725\C,1.1010966489,8.6933729955,1 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Kearns Job cpu time: 0 days 2 hours 44 minutes 3.7 seconds. Elapsed time: 0 days 0 hours 41 minutes 2.9 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 15:10:26 2023.