Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_acetone.com Output=isavuconazole_2113413_APF_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-45600.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= 45602. 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 25-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=acetone) ---------------------------------------------------------------------- 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=19,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.00988 SCF Done: E(RAPF) = -1753.54498378 A.U. after 20 cycles NFock= 20 Conv=0.39D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03707 -24.75999 -24.75988 -19.23506 -14.46882 Alpha occ. eigenvalues -- -14.40476 -14.40058 -14.38333 -14.36883 -10.32576 Alpha occ. eigenvalues -- -10.31298 -10.30297 -10.29652 -10.29065 -10.28703 Alpha occ. eigenvalues -- -10.28140 -10.27638 -10.27555 -10.27191 -10.26853 Alpha occ. eigenvalues -- -10.26094 -10.25877 -10.25568 -10.24821 -10.24737 Alpha occ. eigenvalues -- -10.24369 -10.23896 -10.23049 -10.22482 -10.20424 Alpha occ. eigenvalues -- -8.05212 -5.99843 -5.99472 -5.99257 -1.24890 Alpha occ. eigenvalues -- -1.24375 -1.11228 -1.09286 -1.01967 -0.93851 Alpha occ. eigenvalues -- -0.93558 -0.90703 -0.89269 -0.87161 -0.85419 Alpha occ. eigenvalues -- -0.85101 -0.82572 -0.79249 -0.79071 -0.76767 Alpha occ. eigenvalues -- -0.76087 -0.73710 -0.68829 -0.67574 -0.65109 Alpha occ. eigenvalues -- -0.64894 -0.63472 -0.62812 -0.61747 -0.60897 Alpha occ. eigenvalues -- -0.59167 -0.58120 -0.56649 -0.55886 -0.55206 Alpha occ. eigenvalues -- -0.54140 -0.53132 -0.51717 -0.51297 -0.50575 Alpha occ. eigenvalues -- -0.49090 -0.48427 -0.48078 -0.47384 -0.47072 Alpha occ. eigenvalues -- -0.46331 -0.45716 -0.45317 -0.44802 -0.44729 Alpha occ. eigenvalues -- -0.43952 -0.43703 -0.42911 -0.42601 -0.42265 Alpha occ. eigenvalues -- -0.41866 -0.39915 -0.39772 -0.38765 -0.38303 Alpha occ. eigenvalues -- -0.38050 -0.37651 -0.37308 -0.36171 -0.35190 Alpha occ. eigenvalues -- -0.34704 -0.33307 -0.32935 -0.32327 -0.31594 Alpha occ. eigenvalues -- -0.30677 -0.29710 -0.28796 -0.28104 -0.27061 Alpha occ. eigenvalues -- -0.26518 -0.24613 -0.19278 Alpha virt. eigenvalues -- -0.15615 -0.07526 -0.02688 -0.01842 -0.00189 Alpha virt. eigenvalues -- 0.00436 0.00790 0.01075 0.02726 0.03511 Alpha virt. eigenvalues -- 0.05044 0.06605 0.08718 0.09933 0.10448 Alpha virt. eigenvalues -- 0.10824 0.12089 0.12706 0.13813 0.14004 Alpha virt. eigenvalues -- 0.15077 0.15430 0.15623 0.16220 0.17026 Alpha virt. eigenvalues -- 0.17500 0.17586 0.17710 0.18654 0.18961 Alpha virt. eigenvalues -- 0.20055 0.20520 0.20872 0.21948 0.22410 Alpha virt. eigenvalues -- 0.23210 0.23992 0.24912 0.25545 0.26478 Alpha virt. eigenvalues -- 0.27312 0.28710 0.29285 0.29948 0.30467 Alpha virt. eigenvalues -- 0.32154 0.32561 0.33896 0.34880 0.35617 Alpha virt. eigenvalues -- 0.36350 0.37417 0.38598 0.40019 0.40476 Alpha virt. eigenvalues -- 0.41308 0.43026 0.44468 0.45397 0.46788 Alpha virt. eigenvalues -- 0.47550 0.48303 0.49311 0.49784 0.49978 Alpha virt. eigenvalues -- 0.50438 0.51451 0.52414 0.53238 0.53503 Alpha virt. eigenvalues -- 0.53921 0.54204 0.54337 0.54975 0.55403 Alpha virt. eigenvalues -- 0.55945 0.56493 0.57273 0.57661 0.57938 Alpha virt. eigenvalues -- 0.58693 0.58835 0.59299 0.59635 0.60029 Alpha virt. eigenvalues -- 0.60385 0.61275 0.61733 0.62361 0.62605 Alpha virt. eigenvalues -- 0.63890 0.64349 0.65002 0.65403 0.65604 Alpha virt. eigenvalues -- 0.66147 0.66665 0.66676 0.67315 0.68175 Alpha virt. eigenvalues -- 0.70197 0.70546 0.70636 0.71462 0.72289 Alpha virt. eigenvalues -- 0.72353 0.73092 0.73912 0.74813 0.75850 Alpha virt. eigenvalues -- 0.76040 0.77044 0.77453 0.77806 0.78574 Alpha virt. eigenvalues -- 0.78711 0.79203 0.79797 0.80049 0.80556 Alpha virt. eigenvalues -- 0.82099 0.82431 0.82673 0.83221 0.83603 Alpha virt. eigenvalues -- 0.84042 0.84569 0.85970 0.86069 0.86575 Alpha virt. eigenvalues -- 0.86901 0.87722 0.87984 0.88629 0.89024 Alpha virt. eigenvalues -- 0.89772 0.90293 0.90798 0.91365 0.92414 Alpha virt. eigenvalues -- 0.92909 0.94015 0.94334 0.95140 0.96342 Alpha virt. eigenvalues -- 0.96900 0.97990 0.98913 0.99454 1.00689 Alpha virt. eigenvalues -- 1.01502 1.02705 1.04310 1.05465 1.06009 Alpha virt. eigenvalues -- 1.07739 1.09549 1.10817 1.11523 1.12361 Alpha virt. eigenvalues -- 1.13058 1.15073 1.16317 1.16407 1.18063 Alpha virt. eigenvalues -- 1.19208 1.20038 1.21478 1.22029 1.22511 Alpha virt. eigenvalues -- 1.23533 1.23801 1.24841 1.25647 1.27594 Alpha virt. eigenvalues -- 1.27739 1.28975 1.29968 1.30534 1.31154 Alpha virt. eigenvalues -- 1.31520 1.33547 1.34258 1.35093 1.35363 Alpha virt. eigenvalues -- 1.36259 1.36440 1.37319 1.37649 1.38194 Alpha virt. eigenvalues -- 1.39283 1.39992 1.40723 1.41918 1.42270 Alpha virt. eigenvalues -- 1.44037 1.44355 1.45566 1.46095 1.47125 Alpha virt. eigenvalues -- 1.47675 1.48478 1.49440 1.49849 1.50083 Alpha virt. eigenvalues -- 1.51562 1.51677 1.53049 1.53859 1.55066 Alpha virt. eigenvalues -- 1.57200 1.58369 1.61266 1.62021 1.64149 Alpha virt. eigenvalues -- 1.66343 1.66654 1.68738 1.70145 1.71774 Alpha virt. eigenvalues -- 1.72497 1.74596 1.75298 1.76296 1.76764 Alpha virt. eigenvalues -- 1.77063 1.78330 1.79062 1.79805 1.80619 Alpha virt. eigenvalues -- 1.81275 1.81850 1.82928 1.83236 1.84014 Alpha virt. eigenvalues -- 1.85205 1.86516 1.87413 1.88126 1.88588 Alpha virt. eigenvalues -- 1.88790 1.90958 1.91258 1.91800 1.91938 Alpha virt. eigenvalues -- 1.92899 1.92971 1.94283 1.94593 1.95494 Alpha virt. eigenvalues -- 1.95942 1.96473 1.96890 1.97842 1.99346 Alpha virt. eigenvalues -- 2.00282 2.01152 2.02287 2.02460 2.02975 Alpha virt. eigenvalues -- 2.04612 2.05153 2.05954 2.06011 2.06956 Alpha virt. eigenvalues -- 2.08466 2.09062 2.09779 2.10526 2.11213 Alpha virt. eigenvalues -- 2.12446 2.13062 2.14714 2.15777 2.16794 Alpha virt. eigenvalues -- 2.18758 2.19924 2.21954 2.22681 2.24113 Alpha virt. eigenvalues -- 2.24503 2.25682 2.26250 2.27673 2.27975 Alpha virt. eigenvalues -- 2.28433 2.29662 2.30241 2.30754 2.31297 Alpha virt. eigenvalues -- 2.32254 2.32681 2.33981 2.35649 2.36464 Alpha virt. eigenvalues -- 2.37639 2.38594 2.38993 2.39525 2.40199 Alpha virt. eigenvalues -- 2.41160 2.42982 2.43545 2.44624 2.45244 Alpha virt. eigenvalues -- 2.47317 2.47606 2.48118 2.49245 2.49587 Alpha virt. eigenvalues -- 2.50080 2.51092 2.51775 2.53026 2.53548 Alpha virt. eigenvalues -- 2.55073 2.55429 2.56915 2.58383 2.59465 Alpha virt. eigenvalues -- 2.59643 2.60824 2.61287 2.62380 2.63128 Alpha virt. eigenvalues -- 2.63725 2.63913 2.64201 2.65999 2.66350 Alpha virt. eigenvalues -- 2.67540 2.68637 2.69742 2.70238 2.70892 Alpha virt. eigenvalues -- 2.72111 2.74525 2.76488 2.77455 2.78705 Alpha virt. eigenvalues -- 2.80694 2.81457 2.82820 2.83091 2.83535 Alpha virt. eigenvalues -- 2.85087 2.87355 2.89150 2.90754 2.93670 Alpha virt. eigenvalues -- 2.95095 2.95832 2.97667 2.98803 3.04595 Alpha virt. eigenvalues -- 3.05233 3.06754 3.07417 3.09165 3.12705 Alpha virt. eigenvalues -- 3.14648 3.16813 3.18031 3.19366 3.21590 Alpha virt. eigenvalues -- 3.25434 3.26507 3.30822 3.33296 3.36067 Alpha virt. eigenvalues -- 3.39103 3.41170 3.42155 3.44090 3.45304 Alpha virt. eigenvalues -- 3.48608 3.51217 3.51949 3.57114 3.67846 Alpha virt. eigenvalues -- 3.79523 3.83752 3.95198 4.04135 4.04584 Alpha virt. eigenvalues -- 4.06028 4.08915 4.11661 4.13300 4.15424 Alpha virt. eigenvalues -- 4.15755 4.17589 4.18937 4.22525 4.23263 Alpha virt. eigenvalues -- 4.29184 4.32631 4.34556 4.38378 4.42038 Alpha virt. eigenvalues -- 4.42885 4.43508 4.47316 4.53850 4.63103 Alpha virt. eigenvalues -- 4.65118 4.71364 4.78865 4.90991 5.24447 Alpha virt. eigenvalues -- 5.57383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.233252 -0.000000 -0.000003 0.022264 -0.000914 0.000000 2 F -0.000000 9.099108 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.130877 0.000009 0.000001 -0.000000 4 O 0.022264 0.000000 0.000009 8.206758 0.287557 -0.000043 5 H -0.000914 0.000000 0.000001 0.287557 0.376865 0.000003 6 N 0.000000 0.000000 -0.000000 -0.000043 0.000003 6.771192 7 N 0.000000 0.000000 -0.000076 0.000105 0.000002 -0.067679 8 N -0.000031 -0.000000 -0.000325 -0.002157 -0.000184 -0.075613 9 N -0.074708 -0.000000 -0.000006 0.000247 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000006 0.000001 0.448898 12 C 0.000002 -0.000000 -0.000008 0.003953 -0.000306 0.505303 13 C -0.000093 0.000000 -0.002869 -0.068002 0.008292 0.005669 14 C -0.002211 -0.000019 -0.001346 0.197079 -0.024456 -0.000037 15 C 0.000871 0.004252 -0.063437 -0.036048 -0.005446 -0.000096 16 C -0.000021 -0.040699 0.002100 -0.003768 0.004153 -0.000227 17 C -0.000009 0.274720 0.000067 0.000933 -0.000014 -0.000014 18 C 0.000001 -0.042972 0.001895 -0.000007 -0.000035 0.000000 19 C -0.000003 0.004421 -0.039745 -0.000096 0.000011 0.000001 20 C -0.000067 0.000061 0.251405 0.002580 0.000397 0.000010 21 C -0.073989 0.000000 -0.002547 -0.055624 -0.003993 -0.000000 22 C 0.265395 0.000000 0.000738 -0.007870 0.001377 0.000000 23 C 0.307521 0.000000 0.000000 0.000588 -0.000165 0.000000 24 C -0.072550 0.000000 -0.000000 0.000025 -0.000003 0.000000 25 C 0.001950 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000133 -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 -0.041208 33 H 0.000033 -0.000000 0.000000 0.004219 -0.000150 -0.029896 34 H -0.000059 -0.000730 -0.000013 0.008239 0.000316 0.000012 35 H -0.000000 0.000117 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004278 -0.000000 0.017416 0.002693 -0.000026 -0.000000 37 H -0.026359 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000001 -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 0.000092 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012091 0.002878 -0.000199 -0.000177 43 H 0.000975 -0.000000 0.000126 -0.001380 -0.000278 0.000109 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.074708 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000076 -0.000325 -0.000006 0.000000 0.000006 -0.000008 4 O 0.000105 -0.002157 0.000247 0.000000 0.000006 0.003953 5 H 0.000002 -0.000184 0.000004 0.000000 0.000001 -0.000306 6 N -0.067679 -0.075613 -0.000000 0.000000 0.448898 0.505303 7 N 6.798842 0.280060 -0.000000 0.000000 0.467810 -0.103412 8 N 0.280060 6.750648 0.000000 0.000000 -0.115961 0.375842 9 N -0.000000 0.000000 6.945369 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.740365 0.000000 0.000000 11 C 0.467810 -0.115961 0.000000 0.000000 4.719054 -0.125472 12 C -0.103412 0.375842 -0.000000 0.000000 -0.125472 4.699546 13 C -0.052515 0.230849 -0.000024 -0.000000 0.009088 -0.041193 14 C -0.001394 -0.043768 0.002693 -0.000000 -0.000072 -0.001846 15 C 0.000949 -0.006136 -0.000077 -0.000000 0.000362 0.000323 16 C -0.000671 0.003974 -0.000000 0.000000 0.000198 0.001787 17 C 0.000038 -0.000135 -0.000000 0.000000 0.000093 0.000019 18 C -0.000045 0.000032 0.000000 0.000000 -0.000003 0.000002 19 C -0.000051 -0.000227 -0.000001 0.000000 -0.000009 -0.000014 20 C 0.003461 -0.001843 -0.000020 0.000000 0.000058 -0.000029 21 C -0.000113 0.004757 -0.047651 0.000000 0.000000 0.000257 22 C -0.000001 -0.000007 0.375694 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.111631 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.459777 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063435 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.004997 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000148 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.099452 0.000000 0.000000 29 C -0.000000 0.000000 0.000642 -0.000053 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010258 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.890187 0.000000 0.000000 32 H -0.047741 0.005393 -0.000000 0.000000 0.404189 0.006036 33 H 0.002997 -0.040729 -0.000000 0.000000 0.005544 0.391068 34 H -0.000046 0.000143 0.000000 0.000000 -0.000010 0.000686 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000023 0.001003 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003755 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000018 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000531 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000509 -0.000000 0.000000 41 H -0.000000 0.000000 0.016011 -0.000000 0.000000 -0.000000 42 H 0.004520 -0.029660 0.000002 0.000000 -0.000043 0.003851 43 H 0.002500 -0.036288 -0.000023 0.000000 -0.000212 -0.000927 13 14 15 16 17 18 1 S -0.000093 -0.002211 0.000871 -0.000021 -0.000009 0.000001 2 F 0.000000 -0.000019 0.004252 -0.040699 0.274720 -0.042972 3 F -0.002869 -0.001346 -0.063437 0.002100 0.000067 0.001895 4 O -0.068002 0.197079 -0.036048 -0.003768 0.000933 -0.000007 5 H 0.008292 -0.024456 -0.005446 0.004153 -0.000014 -0.000035 6 N 0.005669 -0.000037 -0.000096 -0.000227 -0.000014 0.000000 7 N -0.052515 -0.001394 0.000949 -0.000671 0.000038 -0.000045 8 N 0.230849 -0.043768 -0.006136 0.003974 -0.000135 0.000032 9 N -0.000024 0.002693 -0.000077 -0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009088 -0.000072 0.000362 0.000198 0.000093 -0.000003 12 C -0.041193 -0.001846 0.000323 0.001787 0.000019 0.000002 13 C 5.043844 0.340368 -0.078183 -0.007212 -0.000021 -0.000055 14 C 0.340368 4.994927 0.228216 -0.044198 0.004349 -0.000405 15 C -0.078183 0.228216 5.292349 0.428987 -0.022327 -0.016571 16 C -0.007212 -0.044198 0.428987 5.223209 0.487077 -0.084475 17 C -0.000021 0.004349 -0.022327 0.487077 4.521998 0.496541 18 C -0.000055 -0.000405 -0.016571 -0.084475 0.496541 5.087768 19 C 0.000877 0.008774 -0.067784 -0.064239 -0.023021 0.470444 20 C 0.000644 -0.045732 0.476774 -0.040667 -0.025155 -0.058440 21 C -0.075715 0.370226 -0.071382 0.001481 0.000091 -0.000158 22 C -0.001384 -0.027224 0.001591 0.000160 -0.000004 -0.000002 23 C -0.000001 0.000054 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000133 0.000003 0.000003 0.000005 0.000001 0.000000 33 H 0.001946 -0.000255 0.000094 0.000046 0.000000 0.000000 34 H -0.000734 -0.009155 -0.042346 0.360175 -0.017350 0.006009 35 H 0.000000 0.000012 0.000503 0.005077 -0.043680 0.367468 36 H -0.001303 -0.023933 -0.008991 -0.000221 0.000009 -0.000015 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.374101 -0.029419 -0.006083 0.000057 0.000011 -0.000009 43 H 0.387280 -0.040013 0.005744 0.000008 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000067 -0.073989 0.265395 0.307521 -0.072550 2 F 0.004421 0.000061 0.000000 0.000000 0.000000 0.000000 3 F -0.039745 0.251405 -0.002547 0.000738 0.000000 -0.000000 4 O -0.000096 0.002580 -0.055624 -0.007870 0.000588 0.000025 5 H 0.000011 0.000397 -0.003993 0.001377 -0.000165 -0.000003 6 N 0.000001 0.000010 -0.000000 0.000000 0.000000 0.000000 7 N -0.000051 0.003461 -0.000113 -0.000001 -0.000000 -0.000000 8 N -0.000227 -0.001843 0.004757 -0.000007 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.047651 0.375694 -0.111631 0.459777 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000009 0.000058 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000014 -0.000029 0.000257 -0.000002 -0.000000 -0.000000 13 C 0.000877 0.000644 -0.075715 -0.001384 -0.000001 0.000004 14 C 0.008774 -0.045732 0.370226 -0.027224 0.000054 -0.000165 15 C -0.067784 0.476774 -0.071382 0.001591 0.000007 0.000003 16 C -0.064239 -0.040667 0.001481 0.000160 -0.000001 0.000000 17 C -0.023021 -0.025155 0.000091 -0.000004 -0.000000 0.000000 18 C 0.470444 -0.058440 -0.000158 -0.000002 -0.000000 -0.000000 19 C 5.358595 0.563960 0.001506 -0.000018 0.000000 0.000000 20 C 0.563960 4.559864 -0.003571 0.000196 -0.000000 0.000000 21 C 0.001506 -0.003571 5.223053 0.454681 0.005152 0.004441 22 C -0.000018 0.000196 0.454681 5.015249 -0.054246 -0.064411 23 C 0.000000 -0.000000 0.005152 -0.054246 5.466505 0.452465 24 C 0.000000 0.000000 0.004441 -0.064411 0.452465 4.691668 25 C 0.000000 0.000000 -0.000216 0.012035 -0.070538 0.338682 26 C -0.000000 0.000000 0.000004 -0.000077 -0.016650 -0.045343 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000095 0.006298 28 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000607 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000215 0.006804 30 C -0.000000 -0.000000 -0.000019 -0.000024 0.011257 -0.041946 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000036 -0.000000 0.000000 0.000000 34 H 0.000067 0.003344 0.000595 -0.000013 -0.000000 -0.000000 35 H -0.031128 0.002735 0.000002 -0.000000 0.000000 0.000000 36 H 0.000187 0.000090 0.349684 -0.027053 0.000047 0.000430 37 H 0.000000 0.000000 -0.000075 0.002406 0.361211 -0.006581 38 H -0.000000 0.000000 0.000000 -0.000001 0.004320 -0.010098 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000164 40 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000036 -0.000312 0.000575 -0.011391 42 H 0.000086 0.001274 -0.000793 0.000148 0.000000 0.000000 43 H -0.000000 0.000016 -0.002620 0.001061 -0.000002 -0.000002 25 26 27 28 29 30 1 S 0.001950 0.000134 0.000001 -0.000001 0.000014 0.000133 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063435 0.004997 -0.000123 -0.000004 0.000642 -0.010258 10 N 0.000013 -0.000092 -0.000148 -0.099452 -0.000053 -0.000091 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000216 0.000004 -0.000000 0.000000 -0.000000 -0.000019 22 C 0.012035 -0.000077 0.000002 0.000000 -0.000015 -0.000024 23 C -0.070538 -0.016650 0.000095 -0.000001 -0.000215 0.011257 24 C 0.338682 -0.045343 0.006298 0.000607 0.006804 -0.041946 25 C 4.844784 0.540460 -0.029948 -0.021090 -0.033461 0.499072 26 C 0.540460 4.951749 0.511244 -0.041668 -0.047067 -0.064186 27 C -0.029948 0.511244 4.856471 0.535006 -0.031187 -0.045740 28 C -0.021090 -0.041668 0.535006 4.915941 0.529695 -0.039409 29 C -0.033461 -0.047067 -0.031187 0.529695 4.880128 0.493397 30 C 0.499072 -0.064186 -0.045740 -0.039409 0.493397 4.973820 31 C 0.001081 0.005076 -0.041159 0.245684 -0.041220 0.004666 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.004610 0.002296 0.000071 0.000001 0.000001 -0.000167 38 H -0.034783 0.373939 -0.029586 0.003275 0.000501 0.004249 39 H 0.002559 -0.026839 0.380018 -0.038677 0.003751 0.000538 40 H 0.002758 0.000468 0.003839 -0.039588 0.380622 -0.027189 41 H -0.039140 0.004350 0.000428 0.003379 -0.032099 0.377615 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 0.000033 -0.000059 -0.000000 0.004278 2 F 0.000000 -0.000000 -0.000000 -0.000730 0.000117 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017416 4 O 0.000000 0.000000 0.004219 0.008239 -0.000000 0.002693 5 H 0.000000 0.000000 -0.000150 0.000316 -0.000000 -0.000026 6 N 0.000000 -0.041208 -0.029896 0.000012 0.000000 -0.000000 7 N 0.000000 -0.047741 0.002997 -0.000046 -0.000000 -0.000007 8 N 0.000000 0.005393 -0.040729 0.000143 -0.000000 0.000023 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001003 10 N 0.890187 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404189 0.005544 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006036 0.391068 0.000686 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001946 -0.000734 0.000000 -0.001303 14 C 0.000000 0.000003 -0.000255 -0.009155 0.000012 -0.023933 15 C -0.000000 0.000003 0.000094 -0.042346 0.000503 -0.008991 16 C 0.000000 0.000005 0.000046 0.360175 0.005077 -0.000221 17 C 0.000000 0.000001 0.000000 -0.017350 -0.043680 0.000009 18 C -0.000000 0.000000 0.000000 0.006009 0.367468 -0.000015 19 C -0.000000 0.000000 0.000000 0.000067 -0.031128 0.000187 20 C 0.000000 -0.000000 -0.000004 0.003344 0.002735 0.000090 21 C -0.000000 -0.000000 0.000036 0.000595 0.000002 0.349684 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027053 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 0.000430 25 C 0.001081 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005076 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041159 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245684 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041220 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004666 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.659655 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507755 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.472322 0.000066 0.000000 -0.000001 34 H -0.000000 0.000000 0.000066 0.528067 -0.000132 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000132 0.543676 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.473508 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 -0.005251 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005416 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 0.000462 43 H -0.000000 0.000005 0.000988 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026359 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 0.002878 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 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004520 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029660 9 N 0.003755 0.000018 0.000001 -0.000003 0.016011 0.000002 10 N 0.000000 -0.000000 0.000531 0.000509 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000043 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 0.374101 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029419 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006083 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000086 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001274 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000036 -0.000793 22 C 0.002406 -0.000001 -0.000000 0.000000 -0.000312 0.000148 23 C 0.361211 0.004320 0.000005 0.000001 0.000575 0.000000 24 C -0.006581 -0.010098 -0.000164 -0.000157 -0.011391 0.000000 25 C -0.004610 -0.034783 0.002559 0.002758 -0.039140 0.000000 26 C 0.002296 0.373939 -0.026839 0.000468 0.004350 0.000000 27 C 0.000071 -0.029586 0.380018 0.003839 0.000428 -0.000000 28 C 0.000001 0.003275 -0.038677 -0.039588 0.003379 0.000000 29 C 0.000001 0.000501 0.003751 0.380622 -0.032099 0.000000 30 C -0.000167 0.004249 0.000538 -0.027189 0.377615 -0.000000 31 C 0.000000 -0.000194 -0.005251 -0.005416 -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 0.000462 37 H 0.436604 0.002365 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002365 0.523681 -0.004082 0.000014 -0.000128 0.000000 39 H -0.000002 -0.004082 0.508668 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.510475 -0.004004 0.000000 41 H -0.000008 -0.000128 0.000014 -0.004004 0.510333 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488303 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016930 43 1 S 0.000975 2 F -0.000000 3 F 0.000126 4 O -0.001380 5 H -0.000278 6 N 0.000109 7 N 0.002500 8 N -0.036288 9 N -0.000023 10 N 0.000000 11 C -0.000212 12 C -0.000927 13 C 0.387280 14 C -0.040013 15 C 0.005744 16 C 0.000008 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000016 21 C -0.002620 22 C 0.001061 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.000988 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 -0.016930 43 H 0.500652 Mulliken charges: 1 1 S 0.414123 2 F -0.298260 3 F -0.306349 4 O -0.565138 5 H 0.357188 6 N -0.516208 7 N -0.287532 8 N -0.298658 9 N -0.502247 10 N -0.531769 11 C 0.186477 12 C 0.284538 13 C -0.073528 14 C 0.148944 15 C -0.016122 16 C -0.232098 17 C 0.345783 18 C -0.226968 19 C -0.182594 20 C 0.308659 21 C -0.077464 22 C 0.051932 23 C -0.356353 24 C 0.291607 25 C 0.053838 26 C -0.152793 27 C -0.115582 28 C 0.046301 29 C -0.110236 30 C -0.135713 31 C 0.287066 32 H 0.165819 33 H 0.191869 34 H 0.162901 35 H 0.155354 36 H 0.211573 37 H 0.229094 38 H 0.166510 39 H 0.179060 40 H 0.177801 41 H 0.174414 42 H 0.195662 43 H 0.199101 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.414123 2 F -0.298260 3 F -0.306349 4 O -0.207950 6 N -0.516208 7 N -0.287532 8 N -0.298658 9 N -0.502247 10 N -0.531769 11 C 0.352296 12 C 0.476407 13 C 0.321235 14 C 0.148944 15 C -0.016122 16 C -0.069197 17 C 0.345783 18 C -0.071613 19 C -0.182594 20 C 0.308659 21 C 0.134109 22 C 0.051932 23 C -0.127259 24 C 0.291607 25 C 0.053838 26 C 0.013716 27 C 0.063478 28 C 0.046301 29 C 0.067565 30 C 0.038700 31 C 0.287066 Electronic spatial extent (au): = 101941.0785 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2994 Y= -9.1745 Z= 5.7898 Tot= 10.8528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7190 YY= -312.2294 ZZ= -188.7916 XY= -8.8238 XZ= 38.1287 YZ= -40.7069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.1943 YY= -84.3160 ZZ= 39.1217 XY= -8.8238 XZ= 38.1287 YZ= -40.7069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1151.7652 YYY= -5600.5670 ZZZ= -5240.6353 XYY= -533.0085 XXY= -1395.8926 XXZ= -1153.1322 XZZ= 64.0271 YZZ= -2370.2503 YYZ= -2068.2527 XYZ= 195.2549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7802.5844 YYYY= -80294.6071 ZZZZ= -111362.5506 XXXY= -8336.3137 XXXZ= -5418.2880 YYYX= -10248.1785 YYYZ= -38106.2939 ZZZX= -930.3671 ZZZY= -52518.2635 XXYY= -12370.6467 XXZZ= -12460.4736 YYZZ= -36188.6617 XXYZ= -9020.8980 YYXZ= -942.4223 ZZXY= 6.6638 N-N= 2.800969924459D+03 E-N=-9.706807265507D+03 KE= 1.741025719559D+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 -0.001485022 0.001647472 0.004890678 2 9 -0.001815922 -0.002855132 -0.002996836 3 9 0.003094281 0.002791167 0.002772666 4 8 -0.002683569 0.002150087 -0.000014113 5 1 0.002768453 -0.000967264 -0.000341776 6 7 0.000348842 0.001512824 -0.002405120 7 7 -0.000002855 -0.001871061 -0.000327430 8 7 -0.000498796 -0.002183916 -0.001664319 9 7 -0.000586707 0.000249053 0.002649972 10 7 -0.000287226 0.000436767 0.001017624 11 6 0.000859092 0.001595779 -0.003417953 12 6 -0.001340421 0.000417925 0.005763216 13 6 0.001000515 0.000711611 0.003985855 14 6 -0.001983365 -0.004833538 -0.001579652 15 6 0.002781887 0.000675179 0.002786676 16 6 0.000642357 -0.001425819 -0.001663637 17 6 0.000878787 0.003515065 0.003261625 18 6 -0.001084787 -0.006493535 0.000068652 19 6 0.003115971 0.014271486 0.002509474 20 6 -0.006876628 -0.009085434 -0.006774472 21 6 0.000071626 0.000095583 0.001942005 22 6 0.000504297 -0.003302204 -0.001996564 23 6 0.002002425 -0.003622661 -0.006298251 24 6 0.000049011 0.005905611 -0.000855799 25 6 -0.000319772 0.000331964 0.000727214 26 6 0.000401973 -0.002017987 -0.000430431 27 6 -0.000283570 -0.000773899 0.001618582 28 6 0.000352941 -0.000711486 -0.001138193 29 6 -0.000260033 0.002323256 0.000098359 30 6 0.000022755 0.000435357 -0.000210978 31 6 0.000461837 -0.000574153 -0.001679431 32 1 0.000073156 0.000077699 -0.000061656 33 1 0.000118157 0.000602258 0.000298402 34 1 -0.000426168 0.000176164 0.001012610 35 1 0.000127978 0.000022588 -0.000601894 36 1 0.000371904 0.000179796 -0.000016875 37 1 0.000288792 -0.000118212 -0.000381266 38 1 -0.000285883 0.000661658 0.000454949 39 1 0.000191111 -0.000175897 -0.000778734 40 1 0.000175682 -0.000318733 -0.000553089 41 1 -0.000279410 0.000305432 0.000768195 42 1 0.000111639 -0.000567691 0.000351178 43 1 -0.000315338 0.000806840 -0.000789462 ------------------------------------------------------------------- Cartesian Forces: Max 0.014271486 RMS 0.002554783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008553170 RMS 0.001355043 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=-1.56677195D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03726761 RMS(Int)= 0.00060100 Iteration 2 RMS(Cart)= 0.00094362 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00179 0.00000 -0.00645 -0.00645 3.35570 R2 3.21325 -0.00562 0.00000 -0.01576 -0.01577 3.19748 R3 2.53268 0.00442 0.00000 0.00772 0.00772 2.54040 R4 2.56648 0.00499 0.00000 0.00934 0.00934 2.57581 R5 1.83319 -0.00257 0.00000 -0.00480 -0.00480 1.82839 R6 2.67100 -0.00115 0.00000 -0.00265 -0.00265 2.66835 R7 2.56896 0.00016 0.00000 0.00067 0.00068 2.56963 R8 2.48814 0.00446 0.00000 0.00723 0.00723 2.49537 R9 2.55593 0.00131 0.00000 0.00205 0.00205 2.55798 R10 2.49439 0.00048 0.00000 0.00084 0.00084 2.49523 R11 2.55234 -0.00301 0.00000 -0.00573 -0.00573 2.54661 R12 2.71914 0.00158 0.00000 0.00395 0.00395 2.72309 R13 2.52694 0.00136 0.00000 0.00241 0.00242 2.52936 R14 2.54292 -0.00304 0.00000 -0.00533 -0.00533 2.53759 R15 2.19652 0.00114 0.00000 0.00090 0.00090 2.19742 R16 2.04435 0.00010 0.00000 0.00028 0.00028 2.04463 R17 2.04267 -0.00037 0.00000 -0.00103 -0.00103 2.04164 R18 2.92456 0.00012 0.00000 0.00045 0.00045 2.92501 R19 2.05777 -0.00047 0.00000 -0.00134 -0.00134 2.05643 R20 2.06832 -0.00112 0.00000 -0.00326 -0.00326 2.06506 R21 2.96934 0.00030 0.00000 0.00115 0.00115 2.97049 R22 2.78820 -0.00008 0.00000 -0.00023 -0.00023 2.78796 R23 2.64325 -0.00069 0.00000 -0.00181 -0.00184 2.64142 R24 2.63842 0.00092 0.00000 0.00207 0.00206 2.64049 R25 2.62351 -0.00030 0.00000 -0.00098 -0.00100 2.62250 R26 2.04821 -0.00023 0.00000 -0.00064 -0.00064 2.04757 R27 2.64528 0.00064 0.00000 0.00133 0.00133 2.64661 R28 2.58918 0.00562 0.00000 0.01128 0.01130 2.60048 R29 2.05761 0.00027 0.00000 0.00077 0.00077 2.05839 R30 2.57496 0.00215 0.00000 0.00441 0.00444 2.57940 R31 2.62193 -0.00223 0.00000 -0.00466 -0.00466 2.61727 R32 2.05004 0.00018 0.00000 0.00050 0.00050 2.05054 R33 2.63468 0.00409 0.00000 0.00874 0.00873 2.64342 R34 2.04412 -0.00016 0.00000 -0.00045 -0.00045 2.04367 R35 2.78136 -0.00009 0.00000 -0.00026 -0.00026 2.78110 R36 2.64824 0.00056 0.00000 0.00123 0.00123 2.64947 R37 2.64912 0.00094 0.00000 0.00204 0.00204 2.65116 R38 2.61902 -0.00043 0.00000 -0.00087 -0.00087 2.61815 R39 2.05199 -0.00075 0.00000 -0.00210 -0.00210 2.04989 R40 2.64863 0.00066 0.00000 0.00147 0.00147 2.65011 R41 2.05082 -0.00051 0.00000 -0.00144 -0.00144 2.04938 R42 2.64891 0.00063 0.00000 0.00139 0.00139 2.65031 R43 2.70280 -0.00069 0.00000 -0.00168 -0.00168 2.70112 R44 2.61872 -0.00086 0.00000 -0.00181 -0.00181 2.61690 R45 2.05103 -0.00041 0.00000 -0.00117 -0.00117 2.04987 R46 2.04980 -0.00044 0.00000 -0.00123 -0.00123 2.04857 A1 1.55201 -0.00021 0.00000 -0.00141 -0.00144 1.55057 A2 1.88766 0.00262 0.00000 0.01624 0.01624 1.90390 A3 1.78530 0.00111 0.00000 0.00637 0.00637 1.79167 A4 1.78219 0.00218 0.00000 0.00810 0.00810 1.79030 A5 1.91404 -0.00017 0.00000 -0.00160 -0.00161 1.91244 A6 2.10557 0.00151 0.00000 0.00651 0.00651 2.11208 A7 2.26280 -0.00134 0.00000 -0.00480 -0.00480 2.25800 A8 1.96190 -0.00161 0.00000 -0.00598 -0.00597 1.95593 A9 2.01567 -0.00252 0.00000 -0.01025 -0.01024 2.00543 A10 2.14806 0.00129 0.00000 0.00535 0.00534 2.15341 A11 2.11943 0.00122 0.00000 0.00491 0.00490 2.12433 A12 1.92754 -0.00060 0.00000 -0.00261 -0.00262 1.92492 A13 2.21295 0.00085 0.00000 0.00474 0.00474 2.21768 A14 2.14270 -0.00026 0.00000 -0.00212 -0.00212 2.14058 A15 1.96869 -0.00172 0.00000 -0.00770 -0.00770 1.96100 A16 1.87358 0.00074 0.00000 0.00476 0.00477 1.87835 A17 1.91111 0.00027 0.00000 -0.00081 -0.00081 1.91030 A18 1.91851 0.00045 0.00000 0.00284 0.00285 1.92136 A19 1.87915 0.00070 0.00000 0.00300 0.00299 1.88214 A20 1.91263 -0.00044 0.00000 -0.00212 -0.00213 1.91050 A21 1.83454 -0.00006 0.00000 0.00051 0.00055 1.83509 A22 1.94173 0.00018 0.00000 0.00720 0.00718 1.94891 A23 1.95143 0.00097 0.00000 0.00985 0.00984 1.96127 A24 1.92831 0.00028 0.00000 -0.00216 -0.00221 1.92610 A25 1.95608 -0.00137 0.00000 -0.01343 -0.01345 1.94263 A26 1.85374 -0.00000 0.00000 -0.00191 -0.00201 1.85173 A27 2.09089 -0.00070 0.00000 -0.00234 -0.00233 2.08856 A28 2.11717 0.00150 0.00000 0.00638 0.00638 2.12355 A29 2.07333 -0.00080 0.00000 -0.00396 -0.00398 2.06935 A30 2.08784 -0.00094 0.00000 -0.00580 -0.00589 2.08195 A31 2.12868 -0.00002 0.00000 0.00045 0.00041 2.12909 A32 2.06364 0.00099 0.00000 0.00677 0.00673 2.07038 A33 2.07147 -0.00141 0.00000 -0.00459 -0.00466 2.06682 A34 2.09116 0.00025 0.00000 0.00195 0.00189 2.09306 A35 2.11837 0.00119 0.00000 0.00390 0.00384 2.12221 A36 2.03853 0.00320 0.00000 0.01482 0.01481 2.05334 A37 2.08352 -0.00173 0.00000 -0.00761 -0.00770 2.07582 A38 2.15815 -0.00142 0.00000 -0.00570 -0.00579 2.15237 A39 2.15683 -0.00855 0.00000 -0.03275 -0.03265 2.12419 A40 2.07714 -0.00252 0.00000 -0.01020 -0.01022 2.06692 A41 2.11906 -0.00339 0.00000 -0.01367 -0.01369 2.10537 A42 2.08591 0.00592 0.00000 0.02407 0.02410 2.11002 A43 2.23282 0.00030 0.00000 0.00140 0.00137 2.23419 A44 2.04609 -0.00029 0.00000 -0.00151 -0.00153 2.04455 A45 2.00416 -0.00000 0.00000 0.00029 0.00027 2.00443 A46 1.96393 0.00141 0.00000 0.00557 0.00555 1.96948 A47 2.18896 0.00015 0.00000 0.00047 0.00046 2.18942 A48 2.12930 -0.00157 0.00000 -0.00644 -0.00645 2.12284 A49 1.94528 0.00085 0.00000 0.00352 0.00350 1.94878 A50 2.10203 -0.00087 0.00000 -0.00451 -0.00450 2.09753 A51 2.23580 0.00001 0.00000 0.00094 0.00094 2.23675 A52 2.00157 -0.00044 0.00000 -0.00164 -0.00165 1.99992 A53 2.08922 0.00110 0.00000 0.00433 0.00433 2.09355 A54 2.19232 -0.00065 0.00000 -0.00263 -0.00263 2.18969 A55 2.12703 -0.00132 0.00000 -0.00531 -0.00531 2.12172 A56 2.08094 0.00034 0.00000 0.00129 0.00129 2.08223 A57 2.07522 0.00097 0.00000 0.00402 0.00402 2.07924 A58 2.10845 -0.00064 0.00000 -0.00262 -0.00262 2.10583 A59 2.10348 0.00074 0.00000 0.00389 0.00389 2.10736 A60 2.07123 -0.00009 0.00000 -0.00126 -0.00126 2.06997 A61 2.09237 -0.00066 0.00000 -0.00264 -0.00264 2.08973 A62 2.10196 -0.00033 0.00000 -0.00276 -0.00276 2.09920 A63 2.08886 0.00099 0.00000 0.00540 0.00540 2.09426 A64 2.08964 0.00151 0.00000 0.00624 0.00624 2.09588 A65 2.09481 -0.00055 0.00000 -0.00232 -0.00232 2.09249 A66 2.09873 -0.00095 0.00000 -0.00392 -0.00392 2.09481 A67 2.09374 -0.00105 0.00000 -0.00457 -0.00457 2.08917 A68 2.08823 0.00106 0.00000 0.00556 0.00556 2.09380 A69 2.10121 -0.00000 0.00000 -0.00100 -0.00100 2.10022 A70 2.10695 -0.00013 0.00000 -0.00043 -0.00043 2.10652 A71 2.07305 0.00084 0.00000 0.00499 0.00499 2.07805 A72 2.10319 -0.00071 0.00000 -0.00457 -0.00457 2.09862 A73 3.13997 0.00010 0.00000 0.00548 0.00548 3.14546 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00012 0.00000 -0.00829 -0.00829 -0.01210 D2 3.09026 -0.00035 0.00000 -0.01794 -0.01798 3.07227 D3 -0.00398 0.00017 0.00000 0.01073 0.01071 0.00673 D4 3.12623 0.00013 0.00000 0.00620 0.00619 3.13242 D5 -2.91536 -0.00036 0.00000 0.00512 0.00512 -2.91023 D6 -0.82793 0.00003 0.00000 0.00667 0.00665 -0.82128 D7 1.24156 0.00079 0.00000 0.01557 0.01559 1.25715 D8 0.00326 -0.00009 0.00000 -0.00304 -0.00303 0.00023 D9 3.13743 -0.00006 0.00000 -0.00216 -0.00216 3.13527 D10 -0.00592 0.00004 0.00000 0.00175 0.00176 -0.00416 D11 3.13374 0.00016 0.00000 0.00587 0.00588 3.13962 D12 -0.00440 -0.00006 0.00000 -0.00164 -0.00165 -0.00605 D13 -3.10779 -0.00006 0.00000 -0.00406 -0.00407 -3.11186 D14 0.00069 0.00008 0.00000 0.00294 0.00293 0.00362 D15 -3.13361 0.00006 0.00000 0.00208 0.00208 -3.13153 D16 0.00688 -0.00001 0.00000 -0.00015 -0.00015 0.00673 D17 -3.13288 -0.00012 0.00000 -0.00407 -0.00406 -3.13694 D18 3.10578 0.00008 0.00000 0.00288 0.00287 3.10865 D19 -0.03398 -0.00003 0.00000 -0.00104 -0.00104 -0.03502 D20 1.78485 0.00001 0.00000 0.00089 0.00089 1.78574 D21 -0.33109 0.00002 0.00000 -0.00112 -0.00112 -0.33221 D22 -2.40616 -0.00003 0.00000 -0.00088 -0.00087 -2.40704 D23 -1.31001 -0.00004 0.00000 -0.00222 -0.00222 -1.31224 D24 2.85723 -0.00003 0.00000 -0.00423 -0.00423 2.85300 D25 0.78216 -0.00008 0.00000 -0.00399 -0.00398 0.77817 D26 0.01084 0.00003 0.00000 0.00336 0.00334 0.01418 D27 -3.08508 0.00021 0.00000 0.01244 0.01241 -3.07266 D28 -0.01428 0.00012 0.00000 0.00517 0.00516 -0.00912 D29 3.14008 0.00005 0.00000 0.00023 0.00021 3.14028 D30 1.14233 -0.00015 0.00000 -0.00342 -0.00343 1.13890 D31 -0.95401 -0.00047 0.00000 -0.01116 -0.01114 -0.96515 D32 -3.01762 0.00022 0.00000 0.00129 0.00129 -3.01633 D33 -3.05064 -0.00003 0.00000 -0.00048 -0.00049 -3.05113 D34 1.13621 -0.00036 0.00000 -0.00822 -0.00821 1.12800 D35 -0.92740 0.00034 0.00000 0.00423 0.00422 -0.92318 D36 -0.96816 0.00011 0.00000 0.00035 0.00035 -0.96781 D37 -3.06450 -0.00022 0.00000 -0.00738 -0.00736 -3.07186 D38 1.15508 0.00048 0.00000 0.00507 0.00506 1.16015 D39 -0.06835 0.00061 0.00000 0.06726 0.06727 -0.00108 D40 3.13839 0.00060 0.00000 0.06603 0.06602 -3.07878 D41 1.96239 0.00082 0.00000 0.07095 0.07096 2.03335 D42 -1.11406 0.00081 0.00000 0.06971 0.06971 -1.04435 D43 -2.19563 -0.00068 0.00000 0.05225 0.05225 -2.14338 D44 1.01111 -0.00069 0.00000 0.05101 0.05101 1.06211 D45 0.11940 -0.00020 0.00000 0.00628 0.00626 0.12566 D46 -3.00547 -0.00044 0.00000 -0.00767 -0.00769 -3.01316 D47 -1.93535 0.00013 0.00000 0.00799 0.00802 -1.92733 D48 1.22297 -0.00011 0.00000 -0.00597 -0.00593 1.21704 D49 2.24049 0.00059 0.00000 0.01965 0.01963 2.26012 D50 -0.88438 0.00035 0.00000 0.00569 0.00568 -0.87870 D51 -3.10331 -0.00013 0.00000 -0.00706 -0.00706 -3.11038 D52 -0.04668 0.00035 0.00000 0.01315 0.01314 -0.03354 D53 -0.02523 -0.00003 0.00000 -0.00547 -0.00547 -0.03070 D54 3.03141 0.00045 0.00000 0.01474 0.01473 3.04614 D55 0.06554 -0.00003 0.00000 -0.00190 -0.00192 0.06362 D56 -3.12508 0.00012 0.00000 0.00239 0.00237 -3.12271 D57 -3.01155 -0.00004 0.00000 -0.00318 -0.00320 -3.01475 D58 0.08102 0.00010 0.00000 0.00111 0.00108 0.08210 D59 -3.13714 -0.00030 0.00000 -0.01321 -0.01314 3.13290 D60 -0.06654 0.00025 0.00000 0.00745 0.00747 -0.05907 D61 0.08625 -0.00072 0.00000 -0.03239 -0.03238 0.05387 D62 -3.12633 -0.00017 0.00000 -0.01173 -0.01177 -3.13810 D63 -3.11421 0.00050 0.00000 0.01838 0.01842 -3.09579 D64 0.10723 -0.00004 0.00000 -0.00170 -0.00167 0.10556 D65 0.09916 0.00001 0.00000 -0.00225 -0.00223 0.09692 D66 -2.96259 -0.00053 0.00000 -0.02232 -0.02232 -2.98491 D67 -0.04212 -0.00009 0.00000 -0.00302 -0.00302 -0.04513 D68 3.01588 0.00048 0.00000 0.01796 0.01799 3.03387 D69 3.04383 0.00027 0.00000 0.00824 0.00821 3.05204 D70 -0.04752 0.00009 0.00000 0.00371 0.00369 -0.04383 D71 0.07647 0.00008 0.00000 0.00273 0.00272 0.07918 D72 -3.11690 -0.00009 0.00000 -0.00746 -0.00745 -3.12435 D73 -3.08151 0.00031 0.00000 0.01639 0.01638 -3.06513 D74 0.00831 0.00014 0.00000 0.00620 0.00621 0.01452 D75 0.01123 -0.00019 0.00000 -0.01151 -0.01152 -0.00029 D76 3.13918 -0.00010 0.00000 -0.00617 -0.00619 3.13299 D77 -3.11789 -0.00013 0.00000 -0.00651 -0.00651 -3.12439 D78 0.01007 -0.00004 0.00000 -0.00117 -0.00118 0.00889 D79 -3.04736 0.00000 0.00000 0.00002 0.00002 -3.04734 D80 0.09332 0.00001 0.00000 0.00017 0.00017 0.09349 D81 0.10850 -0.00008 0.00000 -0.00552 -0.00552 0.10297 D82 -3.03401 -0.00007 0.00000 -0.00537 -0.00537 -3.03938 D83 -3.13789 -0.00002 0.00000 -0.00072 -0.00071 -3.13861 D84 0.01312 -0.00005 0.00000 -0.00235 -0.00235 0.01076 D85 0.00460 -0.00002 0.00000 -0.00087 -0.00087 0.00374 D86 -3.12757 -0.00006 0.00000 -0.00250 -0.00250 -3.13008 D87 3.13805 0.00003 0.00000 0.00116 0.00116 3.13921 D88 -0.00296 0.00003 0.00000 0.00142 0.00142 -0.00153 D89 -0.00442 0.00003 0.00000 0.00130 0.00130 -0.00312 D90 3.13775 0.00004 0.00000 0.00157 0.00157 3.13932 D91 -0.00150 -0.00000 0.00000 -0.00014 -0.00014 -0.00163 D92 -3.13986 -0.00002 0.00000 -0.00061 -0.00061 -3.14047 D93 3.13085 0.00004 0.00000 0.00150 0.00150 3.13235 D94 -0.00751 0.00002 0.00000 0.00102 0.00102 -0.00649 D95 -0.00185 0.00002 0.00000 0.00072 0.00072 -0.00114 D96 3.14148 0.00000 0.00000 0.00003 0.00003 3.14151 D97 3.13653 0.00003 0.00000 0.00118 0.00118 3.13771 D98 -0.00332 0.00001 0.00000 0.00049 0.00049 -0.00284 D99 0.00203 -0.00001 0.00000 -0.00028 -0.00028 0.00175 D100 -3.14030 -0.00001 0.00000 -0.00063 -0.00063 -3.14092 D101 -3.14131 0.00001 0.00000 0.00041 0.00041 -3.14089 D102 -0.00045 0.00000 0.00000 0.00007 0.00007 -0.00038 D103 0.00114 -0.00002 0.00000 -0.00074 -0.00074 0.00040 D104 -3.14105 -0.00002 0.00000 -0.00101 -0.00100 3.14113 D105 -3.13971 -0.00001 0.00000 -0.00040 -0.00040 -3.14011 D106 0.00129 -0.00002 0.00000 -0.00066 -0.00066 0.00063 Item Value Threshold Converged? Maximum Force 0.008553 0.000002 NO RMS Force 0.001355 0.000001 NO Maximum Displacement 0.193359 0.000006 NO RMS Displacement 0.037526 0.000004 NO Predicted change in Energy=-8.107045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187809 5.336979 7.728143 2 9 0 -0.377213 7.439132 1.474789 3 9 0 3.038067 10.159063 4.730975 4 8 0 2.698358 5.921925 5.026937 5 1 0 1.748429 5.740724 4.996345 6 7 0 5.170075 6.095324 1.630555 7 7 0 4.927904 8.148384 2.542102 8 7 0 4.744750 7.188837 3.479131 9 7 0 1.861828 7.712921 8.747397 10 7 0 -0.095478 9.164430 15.949131 11 6 0 5.182175 7.443656 1.454804 12 6 0 4.888346 5.973499 2.914877 13 6 0 4.402138 7.531975 4.836093 14 6 0 2.899299 7.315272 5.136672 15 6 0 2.015729 8.111709 4.109097 16 6 0 1.170663 7.417011 3.239016 17 6 0 0.422075 8.125540 2.309765 18 6 0 0.438945 9.525335 2.267708 19 6 0 1.314523 10.178824 3.104373 20 6 0 2.105074 9.500744 3.986613 21 6 0 2.539786 7.831083 6.471318 22 6 0 2.184766 7.107958 7.597937 23 6 0 1.765868 5.490503 9.359515 24 6 0 1.632992 6.831610 9.734374 25 6 0 1.265503 7.310572 11.076550 26 6 0 1.128149 6.429194 12.158225 27 6 0 0.777949 6.900249 13.413210 28 6 0 0.560315 8.272250 13.605329 29 6 0 0.698226 9.163174 12.530997 30 6 0 1.047924 8.681417 11.280673 31 6 0 0.198781 8.761903 14.898633 32 1 0 5.388799 7.918327 0.504723 33 1 0 4.781201 5.055122 3.473754 34 1 0 1.124215 6.334557 3.226288 35 1 0 -0.272175 10.041858 1.624293 36 1 0 2.546816 8.907987 6.604254 37 1 0 1.618874 4.608868 9.968343 38 1 0 1.300634 5.365670 12.032285 39 1 0 0.674420 6.213121 14.245825 40 1 0 0.530033 10.224118 12.681924 41 1 0 1.156507 9.362165 10.444030 42 1 0 4.666973 8.576382 4.988693 43 1 0 4.974945 6.906625 5.525302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078335 0.000000 3 F 5.740944 5.446551 0.000000 4 O 2.810576 4.937490 4.261025 0.000000 5 H 2.796210 4.450202 4.610347 0.967540 0.000000 6 N 6.830049 5.709859 5.538234 4.204148 4.812685 7 N 6.504394 5.457698 3.522141 4.012780 4.682862 8 N 5.293527 5.505864 3.647207 2.861554 3.657445 9 N 2.605809 7.614400 4.847555 4.212989 4.239435 10 N 9.351332 14.579526 11.689970 11.730886 11.622619 11 C 7.263546 5.559426 4.764864 4.609245 5.218534 12 C 5.555681 5.652261 4.923483 3.042943 3.774357 13 C 4.252671 5.843731 2.961981 2.351925 3.205687 14 C 3.337002 4.915309 2.875934 1.412032 1.955349 15 C 4.563577 3.621893 2.371407 2.470540 2.545628 16 C 5.051078 2.347106 3.637580 2.786718 2.496389 17 C 6.344503 1.344322 4.103765 4.173776 3.829396 18 C 7.100507 2.376358 3.636583 5.069798 4.845976 19 C 6.751692 3.608799 2.369985 4.871596 4.844023 20 C 5.598467 4.089163 1.363061 3.773885 3.909540 21 C 2.814969 5.798949 2.948994 2.399222 2.677945 22 C 1.775761 6.645777 4.272802 2.877585 2.971195 23 C 1.692033 8.399932 6.696067 4.452740 4.370374 24 C 2.562558 8.522368 6.170914 4.911466 4.863361 25 C 3.994690 9.742118 7.177897 6.370184 6.298138 26 C 4.684168 10.836138 8.527822 7.319710 7.221583 27 C 6.062301 12.006277 9.545114 8.658791 8.551605 28 C 6.768003 12.195205 9.404970 9.147900 9.051787 29 C 6.318704 11.241380 8.204083 8.415292 8.341887 30 C 5.010496 9.986473 7.003045 7.031924 6.973605 31 C 8.191596 13.501151 10.648702 10.571837 10.468249 32 H 8.311888 5.866647 5.329919 5.628011 6.178099 33 H 4.990486 6.024003 5.537990 2.738970 3.462086 34 H 4.732134 2.557757 4.533626 2.427041 1.968599 35 H 8.089771 2.609131 4.541246 6.113583 5.826948 36 H 3.760865 6.084316 2.305578 3.380453 3.640652 37 H 2.423289 9.172525 7.762009 5.225600 5.100848 38 H 4.394717 10.889221 8.905302 7.165051 7.060144 39 H 6.748195 12.872777 10.568332 9.442935 9.323601 40 H 7.153481 11.583571 8.337389 9.044852 8.980726 41 H 4.964045 9.300410 6.067479 6.599808 6.568293 42 H 4.913712 6.251773 2.285745 3.305004 4.069264 43 H 3.883867 6.733188 3.867919 2.529991 3.471243 6 7 8 9 10 6 N 0.000000 7 N 2.259341 0.000000 8 N 2.189499 1.353624 0.000000 9 N 8.013149 6.935138 6.028311 0.000000 10 N 15.561718 14.353227 13.521526 7.602821 0.000000 11 C 1.359792 1.320421 2.086665 8.017426 15.520960 12 C 1.320490 2.206955 1.347609 6.797330 14.314759 13 C 3.595715 2.432855 1.440997 4.667356 12.099300 14 C 4.351730 3.397221 2.483771 3.777804 11.370899 15 C 4.489864 3.307202 2.948916 4.657955 12.072772 16 C 4.508802 3.890688 3.589403 5.559454 12.891998 17 C 5.208321 4.511873 4.574969 6.609557 13.688661 18 C 5.878310 4.703407 5.046456 6.877195 13.696612 19 C 5.806237 4.182745 4.565842 6.182552 12.961671 20 C 5.151905 3.447298 3.545468 5.091222 12.167883 21 C 5.776180 4.608961 3.771939 2.377841 9.927304 22 C 6.748862 5.845405 4.850219 1.338479 8.897810 23 C 8.467069 7.971193 6.807128 2.307171 7.770803 24 C 8.872708 8.019920 6.995621 1.342832 6.859509 25 C 10.293169 9.324801 8.357078 2.437713 5.388051 26 C 11.281864 10.481582 9.433108 3.717524 4.832158 27 C 12.600382 11.703031 10.700687 4.858502 3.510026 28 C 13.014764 11.894795 11.010139 5.060265 2.592192 29 C 12.174923 10.894861 10.109828 4.215783 3.509075 30 C 10.807626 9.576063 8.761186 2.831592 4.830649 31 C 14.417568 13.244805 12.391343 6.457847 1.162825 32 H 2.153759 2.101491 3.129545 8.967908 16.436538 33 H 2.151889 3.233847 2.134034 6.587712 14.010833 34 H 4.355752 4.269207 3.728538 5.738171 13.090705 35 H 6.722593 5.609674 6.062152 7.792081 14.352772 36 H 6.287308 4.769450 4.189604 2.547637 9.714638 37 H 9.183642 8.867181 7.650962 3.344380 7.711158 38 H 11.122093 10.533952 9.399059 4.076152 5.632174 39 H 13.392901 12.602162 11.551679 5.821687 3.493454 40 H 12.677132 11.245707 10.567316 4.853895 3.491252 41 H 10.220485 8.839523 8.130723 2.469017 5.649133 42 H 4.205455 2.497413 2.051854 4.768884 11.964863 43 H 3.983132 3.231665 2.078329 4.552308 11.809449 11 12 13 14 15 11 C 0.000000 12 C 2.092728 0.000000 13 C 3.471221 2.521174 0.000000 14 C 4.334069 3.270021 1.547848 0.000000 15 C 4.185444 3.774922 2.561165 1.571916 0.000000 16 C 4.390484 4.001245 3.606426 2.568975 1.397777 17 C 4.884104 4.994499 4.751374 3.845072 2.403647 18 C 5.243322 5.729881 5.126108 4.378204 2.806296 19 C 5.016069 5.522036 4.420185 3.852491 2.402941 20 C 4.484442 4.619165 3.142320 2.594170 1.397285 21 C 5.683109 4.649153 2.496353 1.475327 2.435873 22 C 6.843627 5.525160 3.567115 2.571257 3.634295 23 C 8.830086 7.177501 5.619508 4.737811 5.873674 24 C 9.028985 7.605210 5.670259 4.793363 5.781772 25 C 10.389227 9.029156 6.987904 6.160476 7.053373 26 C 11.490321 9.989305 8.096218 7.295499 8.270860 27 C 12.755233 11.312348 9.332778 8.554148 9.463945 28 C 13.026258 11.760181 9.602453 8.837692 9.608456 29 C 12.072472 10.963617 8.694326 7.933190 8.588934 30 C 10.731812 9.595218 7.355581 6.560693 7.258975 31 C 14.398212 13.167293 10.974317 10.231393 10.960754 32 H 1.081970 3.137140 4.459096 5.293036 4.940294 33 H 3.153099 1.080389 2.852097 3.378628 4.170638 34 H 4.564569 3.794209 3.843184 2.786089 2.175412 35 H 6.043948 6.696875 6.201966 5.461623 3.890273 36 H 5.967094 5.263600 2.908955 2.194261 2.672438 37 H 9.654713 7.893228 6.529249 5.684114 6.837993 38 H 11.457202 9.816734 8.130029 7.342081 8.415997 39 H 13.617793 12.091524 10.206777 9.441477 10.399856 40 H 12.466821 11.509034 9.154119 8.426485 8.953376 41 H 10.034583 9.060785 6.732954 5.949382 6.514084 42 H 3.746581 3.335373 1.088214 2.176458 2.831732 43 H 4.110998 2.773543 1.092785 2.150891 3.494972 16 17 18 19 20 16 C 0.000000 17 C 1.387770 0.000000 18 C 2.433902 1.400528 0.000000 19 C 2.768833 2.375677 1.376115 0.000000 20 C 2.402908 2.745085 2.393997 1.364958 0.000000 21 C 3.534647 4.678667 4.995434 4.283629 3.024980 22 C 4.485991 5.666332 6.107614 5.511775 4.332833 23 C 6.444084 7.645141 8.266457 7.830126 6.713060 24 C 6.538052 7.633177 8.027017 7.433854 6.354832 25 C 7.838831 8.844890 9.120530 8.472596 7.467861 26 C 8.973844 10.018398 10.386694 9.801362 8.784307 27 C 10.194876 11.176514 11.455488 10.830932 9.868362 28 C 10.419424 11.297362 11.407305 10.699249 9.819123 29 C 9.466424 10.277477 10.272949 9.501190 8.666006 30 C 8.141378 9.009877 9.072849 8.316562 7.415671 31 C 11.777094 12.606919 12.656254 11.931350 11.101892 32 H 5.051766 5.288616 5.494692 5.335517 5.040878 33 H 4.320835 5.457502 6.347641 6.197308 5.214235 34 H 1.083526 2.130877 3.401402 3.850906 3.400724 35 H 3.402783 2.150379 1.089252 2.174168 3.394800 36 H 3.929585 4.854831 4.861057 3.922084 2.720026 37 H 7.305505 8.511940 9.212147 8.844836 7.742605 38 H 9.030308 10.144759 10.648581 10.142695 9.081784 39 H 11.083567 12.090928 12.429863 11.843500 10.867689 40 H 9.872121 10.582881 10.438031 9.609733 8.866367 41 H 7.462979 8.260442 8.209370 7.386641 6.528186 42 H 4.077952 5.039749 5.116687 4.166222 2.902058 43 H 4.467680 5.705617 6.168051 5.474201 4.163314 21 22 23 24 25 21 C 0.000000 22 C 1.384998 0.000000 23 C 3.797229 2.427919 0.000000 24 C 3.531113 2.223777 1.398836 0.000000 25 C 4.806547 3.603727 2.551711 1.471697 0.000000 26 C 6.024859 4.730051 3.020033 2.508358 1.402039 27 C 7.222215 5.986624 4.404067 3.777518 2.421993 28 C 7.416674 6.331127 5.217126 4.267361 2.795860 29 C 6.471902 5.546962 4.968568 3.759133 2.422674 30 C 5.106723 4.163019 3.793181 2.480954 1.402933 31 C 8.795815 7.744664 6.621151 5.696715 4.225230 32 H 6.612468 7.825357 9.870526 10.023646 11.363734 33 H 4.659967 5.288147 6.627516 7.229280 8.674658 34 H 3.843651 4.564454 6.224196 6.546839 7.911965 35 H 6.023977 7.094276 9.203375 8.927977 9.958391 36 H 1.085101 2.087724 4.458760 3.865755 4.918834 37 H 4.843545 3.490631 1.081461 2.235066 2.941462 38 H 6.207907 4.845688 2.715828 2.745876 2.167327 39 H 8.157227 6.875775 5.058602 4.653448 3.405595 40 H 6.952507 6.188338 5.913781 4.627492 3.406889 41 H 4.476619 3.773461 4.066603 2.671022 2.149650 42 H 2.697882 3.889187 6.086308 5.896673 7.087614 43 H 2.771203 3.481587 5.196611 5.374994 6.688758 26 27 28 29 30 26 C 0.000000 27 C 1.385467 0.000000 28 C 2.411100 1.402377 0.000000 29 C 2.792569 2.430121 1.402482 0.000000 30 C 2.418480 2.791623 2.410229 1.384806 0.000000 31 C 3.716866 2.451055 1.429371 2.452787 3.717143 32 H 12.496990 13.745015 13.966581 12.968514 11.642448 33 H 9.521181 10.873054 11.437421 10.750833 9.382716 34 H 8.932439 10.208491 10.573416 9.734483 8.389678 35 H 11.223902 12.245449 12.139595 10.984987 9.840688 36 H 6.245288 7.315858 7.305162 6.213589 4.915985 37 H 2.889633 4.221929 5.269590 5.306269 4.316694 38 H 1.084756 2.129574 3.386849 3.877196 3.409247 39 H 2.147238 1.084487 2.159460 3.412333 3.876095 40 H 3.877300 3.412381 2.159486 1.084744 2.147473 41 H 3.397292 3.875612 3.396641 2.145938 1.084057 42 H 8.278640 9.429020 9.550055 8.542928 7.259309 43 H 7.682542 8.934982 9.308099 8.512467 7.189970 31 32 33 34 35 31 C 0.000000 32 H 15.324246 0.000000 33 H 12.855607 4.169204 0.000000 34 H 11.957929 5.301124 3.882234 0.000000 35 H 13.344219 6.148938 7.336529 4.273216 0.000000 36 H 8.621561 6.801512 5.443994 4.478504 5.833729 37 H 6.600918 10.710973 7.237344 6.976962 10.134920 38 H 4.578693 12.494552 9.244416 8.860894 11.518105 39 H 2.673702 14.627063 11.586376 11.029382 13.223401 40 H 2.676116 13.311968 11.383381 10.241621 11.088190 41 H 4.595763 10.898935 8.959563 7.827085 8.960517 42 H 10.872261 4.589123 3.835017 4.547855 6.153210 43 H 10.682374 5.138193 2.770280 4.521156 7.251195 36 37 38 39 40 36 H 0.000000 37 H 5.537201 0.000000 38 H 6.600341 2.221234 0.000000 39 H 8.316355 4.665026 2.451546 0.000000 40 H 6.537407 6.330887 4.961892 4.307520 0.000000 41 H 4.108907 4.799364 4.302941 4.960094 2.478629 42 H 2.686087 7.058965 8.441155 10.354707 8.889045 43 H 3.326469 6.023580 7.629936 9.747973 9.054294 41 42 43 41 H 0.000000 42 H 6.534641 0.000000 43 H 6.693581 1.780698 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3143892 0.0582582 0.0551618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.0186527024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.042768 0.016634 -0.009314 Rot= 0.999999 -0.000212 -0.000099 0.001469 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= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2732 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2306 1608. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54582033 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000196788 0.001632547 0.002174379 2 9 -0.001355760 -0.000960573 -0.001061077 3 9 0.001477987 0.001669189 0.002733420 4 8 -0.000029296 0.002178336 0.001117596 5 1 0.000649966 -0.000042344 0.000258118 6 7 0.000499224 -0.001074375 -0.001100924 7 7 0.000145098 0.001505788 0.001056284 8 7 0.000314899 0.000269922 -0.002768057 9 7 -0.000612885 -0.001088839 0.002390097 10 7 -0.000010898 -0.000132265 0.000087996 11 6 -0.000728410 -0.001564653 0.002202132 12 6 -0.000009068 0.000746976 0.000189684 13 6 0.000868734 0.000228211 0.001311242 14 6 -0.001211607 -0.002283158 -0.002687340 15 6 0.002437875 0.000217969 0.002530161 16 6 -0.000357455 -0.000210088 -0.000471587 17 6 0.001150747 0.002729998 0.000711076 18 6 -0.000485127 -0.005483969 0.000010044 19 6 0.001618154 0.007928903 0.000756577 20 6 -0.004701969 -0.006175057 -0.003123169 21 6 -0.000132048 0.000131304 0.000503548 22 6 0.000342233 -0.001160949 -0.002691178 23 6 0.000200828 -0.002284753 -0.003038119 24 6 0.000297952 0.003779170 0.000209122 25 6 -0.000119800 -0.000061296 0.000326834 26 6 0.000154659 -0.000230250 -0.000604534 27 6 -0.000183594 0.000504854 0.000584479 28 6 0.000158924 -0.000725490 -0.000356548 29 6 -0.000166138 0.000328169 0.000459950 30 6 0.000247811 -0.000638559 -0.000521282 31 6 -0.000036314 0.000420464 0.000065906 32 1 -0.000103060 -0.000053096 0.000211251 33 1 0.000022843 -0.000004495 -0.000207617 34 1 -0.000508891 0.000199351 -0.000289903 35 1 -0.000079100 -0.000045118 -0.000239093 36 1 0.000326328 0.000423862 -0.000375205 37 1 0.000039409 -0.000024125 0.000091842 38 1 -0.000058578 0.000087705 0.000061671 39 1 0.000006228 0.000037447 -0.000046684 40 1 0.000019800 -0.000105086 -0.000021541 41 1 -0.000029592 0.000085275 0.000018851 42 1 0.000037256 -0.000561958 -0.000167833 43 1 0.000099424 -0.000194947 -0.000290569 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928903 RMS 0.001543260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617039 RMS 0.000791175 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= -8.37D-04 DEPred=-8.11D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6091D-01 Trust test= 1.03D+00 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00377 0.01098 0.01138 0.01177 Eigenvalues --- 0.01335 0.01516 0.01538 0.01585 0.01688 Eigenvalues --- 0.01695 0.01701 0.01784 0.01820 0.01931 Eigenvalues --- 0.01994 0.02044 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02154 0.02171 0.02172 0.02177 Eigenvalues --- 0.02203 0.02206 0.02217 0.02238 0.02242 Eigenvalues --- 0.02255 0.02307 0.02417 0.02453 0.02470 Eigenvalues --- 0.02517 0.02562 0.04298 0.05484 0.05576 Eigenvalues --- 0.06624 0.07626 0.09408 0.12304 0.12877 Eigenvalues --- 0.15979 0.15983 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16539 0.17224 0.18388 0.22002 0.22020 Eigenvalues --- 0.22109 0.22971 0.23470 0.23552 0.23665 Eigenvalues --- 0.23826 0.24074 0.24539 0.24957 0.24969 Eigenvalues --- 0.24978 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25878 0.27398 0.27607 0.28633 Eigenvalues --- 0.34089 0.34346 0.34946 0.34958 0.35110 Eigenvalues --- 0.35298 0.35353 0.35369 0.35422 0.35448 Eigenvalues --- 0.35522 0.35532 0.35783 0.35797 0.35881 Eigenvalues --- 0.39659 0.40975 0.41586 0.42345 0.42441 Eigenvalues --- 0.42844 0.43866 0.44236 0.45355 0.45430 Eigenvalues --- 0.46401 0.46571 0.46630 0.46873 0.47528 Eigenvalues --- 0.48203 0.48701 0.51558 0.51740 0.52357 Eigenvalues --- 0.53436 0.53809 0.53959 0.55643 0.56898 Eigenvalues --- 0.59274 0.62798 1.26275 RFO step: Lambda=-2.31546662D-03 EMin= 2.29816040D-03 Quartic linear search produced a step of 0.06634. Iteration 1 RMS(Cart)= 0.10409487 RMS(Int)= 0.00596384 Iteration 2 RMS(Cart)= 0.01056497 RMS(Int)= 0.00010403 Iteration 3 RMS(Cart)= 0.00009747 RMS(Int)= 0.00009180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35570 -0.00127 -0.00043 -0.01486 -0.01529 3.34041 R2 3.19748 -0.00208 -0.00105 -0.03050 -0.03156 3.16592 R3 2.54040 0.00195 0.00051 0.01554 0.01606 2.55646 R4 2.57581 0.00331 0.00062 0.02116 0.02178 2.59759 R5 1.82839 -0.00064 -0.00032 -0.00861 -0.00893 1.81946 R6 2.66835 -0.00230 -0.00018 -0.01001 -0.01019 2.65817 R7 2.56963 -0.00014 0.00004 0.00075 0.00079 2.57043 R8 2.49537 -0.00063 0.00048 0.00981 0.01028 2.50565 R9 2.55798 -0.00142 0.00014 0.00009 0.00023 2.55821 R10 2.49523 0.00021 0.00006 0.00165 0.00171 2.49695 R11 2.54661 0.00001 -0.00038 -0.00865 -0.00903 2.53758 R12 2.72309 0.00046 0.00026 0.00728 0.00754 2.73063 R13 2.52936 0.00174 0.00016 0.00717 0.00734 2.53670 R14 2.53759 -0.00141 -0.00035 -0.01086 -0.01120 2.52639 R15 2.19742 0.00004 0.00006 0.00140 0.00146 2.19888 R16 2.04463 -0.00023 0.00002 -0.00030 -0.00029 2.04434 R17 2.04164 -0.00011 -0.00007 -0.00188 -0.00195 2.03969 R18 2.92501 0.00094 0.00003 0.00450 0.00452 2.92953 R19 2.05643 -0.00055 -0.00009 -0.00382 -0.00391 2.05252 R20 2.06506 -0.00002 -0.00022 -0.00497 -0.00518 2.05988 R21 2.97049 -0.00064 0.00008 -0.00105 -0.00097 2.96952 R22 2.78796 -0.00033 -0.00002 -0.00143 -0.00144 2.78652 R23 2.64142 0.00060 -0.00012 -0.00146 -0.00168 2.63973 R24 2.64049 -0.00064 0.00014 0.00163 0.00186 2.64235 R25 2.62250 -0.00022 -0.00007 -0.00228 -0.00254 2.61997 R26 2.04757 -0.00017 -0.00004 -0.00152 -0.00156 2.04601 R27 2.64661 -0.00162 0.00009 -0.00209 -0.00208 2.64453 R28 2.60048 0.00303 0.00075 0.02398 0.02483 2.62531 R29 2.05839 0.00017 0.00005 0.00172 0.00177 2.06016 R30 2.57940 0.00170 0.00029 0.01059 0.01108 2.59047 R31 2.61727 -0.00089 -0.00031 -0.00915 -0.00946 2.60781 R32 2.05054 0.00038 0.00003 0.00196 0.00199 2.05254 R33 2.64342 0.00212 0.00058 0.01829 0.01887 2.66228 R34 2.04367 0.00007 -0.00003 -0.00047 -0.00050 2.04317 R35 2.78110 -0.00008 -0.00002 -0.00066 -0.00068 2.78043 R36 2.64947 -0.00007 0.00008 0.00168 0.00176 2.65123 R37 2.65116 -0.00041 0.00014 0.00204 0.00217 2.65333 R38 2.61815 0.00049 -0.00006 -0.00013 -0.00019 2.61796 R39 2.04989 -0.00010 -0.00014 -0.00349 -0.00363 2.04626 R40 2.65011 -0.00040 0.00010 0.00122 0.00132 2.65143 R41 2.04938 -0.00006 -0.00010 -0.00235 -0.00245 2.04693 R42 2.65031 -0.00007 0.00009 0.00193 0.00203 2.65233 R43 2.70112 0.00025 -0.00011 -0.00183 -0.00194 2.69917 R44 2.61690 0.00037 -0.00012 -0.00186 -0.00198 2.61493 R45 2.04987 -0.00011 -0.00008 -0.00210 -0.00218 2.04769 R46 2.04857 0.00004 -0.00008 -0.00173 -0.00181 2.04676 A1 1.55057 0.00065 -0.00010 0.00036 0.00024 1.55081 A2 1.90390 0.00027 0.00108 0.02612 0.02720 1.93110 A3 1.79167 -0.00159 0.00042 0.00217 0.00259 1.79427 A4 1.79030 -0.00173 0.00054 0.00383 0.00437 1.79467 A5 1.91244 0.00102 -0.00011 0.00195 0.00184 1.91427 A6 2.11208 -0.00018 0.00043 0.00915 0.00957 2.12165 A7 2.25800 -0.00084 -0.00032 -0.01081 -0.01114 2.24686 A8 1.95593 0.00020 -0.00040 -0.00758 -0.00794 1.94798 A9 2.00543 0.00191 -0.00068 -0.00576 -0.00644 1.99898 A10 2.15341 -0.00090 0.00035 0.00358 0.00394 2.15734 A11 2.12433 -0.00101 0.00033 0.00215 0.00248 2.12681 A12 1.92492 0.00039 -0.00017 -0.00217 -0.00235 1.92257 A13 2.21768 -0.00038 0.00031 0.00492 0.00522 2.22291 A14 2.14058 -0.00001 -0.00014 -0.00276 -0.00291 2.13767 A15 1.96100 -0.00006 -0.00051 -0.01218 -0.01269 1.94831 A16 1.87835 0.00000 0.00032 0.00802 0.00838 1.88673 A17 1.91030 -0.00028 -0.00005 -0.00607 -0.00613 1.90416 A18 1.92136 0.00021 0.00019 0.00785 0.00806 1.92942 A19 1.88214 0.00011 0.00020 0.00442 0.00454 1.88668 A20 1.91050 0.00002 -0.00014 -0.00211 -0.00227 1.90824 A21 1.83509 -0.00095 0.00004 -0.00269 -0.00271 1.83238 A22 1.94891 0.00077 0.00048 0.02027 0.02073 1.96964 A23 1.96127 0.00033 0.00065 0.01254 0.01318 1.97445 A24 1.92610 0.00138 -0.00015 0.00844 0.00798 1.93408 A25 1.94263 0.00006 -0.00089 -0.02314 -0.02404 1.91859 A26 1.85173 -0.00149 -0.00013 -0.01496 -0.01520 1.83654 A27 2.08856 0.00134 -0.00015 0.00316 0.00286 2.09142 A28 2.12355 -0.00037 0.00042 0.00846 0.00873 2.13228 A29 2.06935 -0.00095 -0.00026 -0.00992 -0.01031 2.05905 A30 2.08195 -0.00032 -0.00039 -0.01152 -0.01227 2.06968 A31 2.12909 0.00074 0.00003 0.00576 0.00582 2.13491 A32 2.07038 -0.00042 0.00045 0.00707 0.00756 2.07794 A33 2.06682 -0.00030 -0.00031 -0.00827 -0.00854 2.05828 A34 2.09306 -0.00039 0.00013 0.00115 0.00132 2.09438 A35 2.12221 0.00069 0.00025 0.00804 0.00797 2.13019 A36 2.05334 0.00194 0.00098 0.03216 0.03314 2.08649 A37 2.07582 -0.00112 -0.00051 -0.01801 -0.01862 2.05719 A38 2.15237 -0.00083 -0.00038 -0.01312 -0.01361 2.13876 A39 2.12419 -0.00462 -0.00217 -0.06885 -0.07050 2.05368 A40 2.06692 -0.00174 -0.00068 -0.02309 -0.02423 2.04269 A41 2.10537 -0.00152 -0.00091 -0.02726 -0.02862 2.07675 A42 2.11002 0.00329 0.00160 0.05209 0.05373 2.16375 A43 2.23419 -0.00059 0.00009 -0.00100 -0.00094 2.23325 A44 2.04455 -0.00022 -0.00010 -0.00442 -0.00455 2.04000 A45 2.00443 0.00080 0.00002 0.00545 0.00544 2.00987 A46 1.96948 -0.00039 0.00037 0.00677 0.00712 1.97660 A47 2.18942 -0.00041 0.00003 -0.00128 -0.00129 2.18813 A48 2.12284 0.00080 -0.00043 -0.00614 -0.00660 2.11625 A49 1.94878 0.00014 0.00023 0.00566 0.00588 1.95466 A50 2.09753 -0.00002 -0.00030 -0.00649 -0.00679 2.09074 A51 2.23675 -0.00012 0.00006 0.00095 0.00101 2.23775 A52 1.99992 -0.00059 -0.00011 -0.00516 -0.00525 1.99467 A53 2.09355 0.00074 0.00029 0.00983 0.01012 2.10367 A54 2.18969 -0.00015 -0.00017 -0.00468 -0.00486 2.18482 A55 2.12172 0.00011 -0.00035 -0.00749 -0.00784 2.11388 A56 2.08223 -0.00018 0.00009 0.00111 0.00119 2.08342 A57 2.07924 0.00007 0.00027 0.00638 0.00664 2.08588 A58 2.10583 -0.00006 -0.00017 -0.00418 -0.00435 2.10147 A59 2.10736 0.00009 0.00026 0.00636 0.00662 2.11398 A60 2.06997 -0.00003 -0.00008 -0.00217 -0.00225 2.06772 A61 2.08973 -0.00005 -0.00018 -0.00416 -0.00433 2.08540 A62 2.09920 0.00002 -0.00018 -0.00402 -0.00420 2.09499 A63 2.09426 0.00002 0.00036 0.00818 0.00854 2.10279 A64 2.09588 0.00008 0.00041 0.00976 0.01018 2.10606 A65 2.09249 0.00008 -0.00015 -0.00314 -0.00330 2.08920 A66 2.09481 -0.00016 -0.00026 -0.00662 -0.00688 2.08793 A67 2.08917 -0.00004 -0.00030 -0.00709 -0.00739 2.08178 A68 2.09380 0.00003 0.00037 0.00849 0.00886 2.10266 A69 2.10022 0.00001 -0.00007 -0.00141 -0.00147 2.09875 A70 2.10652 -0.00001 -0.00003 -0.00071 -0.00074 2.10578 A71 2.07805 0.00009 0.00033 0.00810 0.00843 2.08648 A72 2.09862 -0.00008 -0.00030 -0.00739 -0.00769 2.09093 A73 3.14546 -0.00034 0.00036 -0.01300 -0.01264 3.13282 A74 3.14160 -0.00002 0.00002 -0.00059 -0.00057 3.14104 D1 -0.01210 0.00021 -0.00055 0.00302 0.00249 -0.00961 D2 3.07227 0.00022 -0.00119 -0.01007 -0.01130 3.06097 D3 0.00673 -0.00024 0.00071 -0.00157 -0.00087 0.00586 D4 3.13242 -0.00002 0.00041 0.00592 0.00630 3.13871 D5 -2.91023 -0.00076 0.00034 -0.01162 -0.01128 -2.92151 D6 -0.82128 0.00074 0.00044 0.00780 0.00810 -0.81318 D7 1.25715 -0.00041 0.00103 0.01126 0.01243 1.26958 D8 0.00023 0.00014 -0.00020 0.00212 0.00193 0.00216 D9 3.13527 0.00004 -0.00014 -0.00175 -0.00190 3.13337 D10 -0.00416 -0.00006 0.00012 0.00031 0.00041 -0.00374 D11 3.13962 -0.00004 0.00039 0.00639 0.00679 -3.13678 D12 -0.00605 0.00012 -0.00011 0.00351 0.00342 -0.00263 D13 -3.11186 0.00007 -0.00027 -0.00408 -0.00441 -3.11627 D14 0.00362 -0.00016 0.00019 -0.00355 -0.00336 0.00026 D15 -3.13153 -0.00006 0.00014 0.00025 0.00038 -3.13115 D16 0.00673 -0.00003 -0.00001 -0.00251 -0.00252 0.00421 D17 -3.13694 -0.00004 -0.00027 -0.00827 -0.00851 3.13774 D18 3.10865 0.00005 0.00019 0.00647 0.00661 3.11526 D19 -0.03502 0.00004 -0.00007 0.00071 0.00062 -0.03439 D20 1.78574 0.00017 0.00006 0.00795 0.00798 1.79371 D21 -0.33221 -0.00006 -0.00007 0.00032 0.00024 -0.33197 D22 -2.40704 0.00008 -0.00006 0.00159 0.00157 -2.40547 D23 -1.31224 0.00006 -0.00015 -0.00171 -0.00189 -1.31413 D24 2.85300 -0.00016 -0.00028 -0.00934 -0.00962 2.84337 D25 0.77817 -0.00003 -0.00026 -0.00807 -0.00830 0.76987 D26 0.01418 -0.00012 0.00022 -0.00371 -0.00351 0.01067 D27 -3.07266 -0.00008 0.00082 0.00865 0.00947 -3.06319 D28 -0.00912 -0.00008 0.00034 0.00259 0.00292 -0.00620 D29 3.14028 0.00003 0.00001 0.00274 0.00273 -3.14017 D30 1.13890 0.00025 -0.00023 -0.00555 -0.00582 1.13308 D31 -0.96515 -0.00084 -0.00074 -0.03263 -0.03338 -0.99853 D32 -3.01633 0.00010 0.00009 -0.00504 -0.00489 -3.02122 D33 -3.05113 0.00036 -0.00003 0.00197 0.00187 -3.04926 D34 1.12800 -0.00074 -0.00054 -0.02512 -0.02569 1.10231 D35 -0.92318 0.00020 0.00028 0.00247 0.00280 -0.92038 D36 -0.96781 0.00057 0.00002 0.00658 0.00657 -0.96124 D37 -3.07186 -0.00053 -0.00049 -0.02050 -0.02099 -3.09285 D38 1.16015 0.00041 0.00034 0.00709 0.00750 1.16764 D39 -0.00108 -0.00076 0.00446 -0.15511 -0.15069 -0.15178 D40 -3.07878 -0.00116 0.00438 -0.18633 -0.18213 3.02228 D41 2.03335 -0.00060 0.00471 -0.14069 -0.13583 1.89752 D42 -1.04435 -0.00100 0.00462 -0.17191 -0.16726 -1.21161 D43 -2.14338 -0.00065 0.00347 -0.17284 -0.16929 -2.31267 D44 1.06211 -0.00105 0.00338 -0.20407 -0.20073 0.86138 D45 0.12566 -0.00058 0.00042 -0.01432 -0.01395 0.11171 D46 -3.01316 -0.00052 -0.00051 -0.02869 -0.02922 -3.04237 D47 -1.92733 0.00036 0.00053 -0.00367 -0.00296 -1.93029 D48 1.21704 0.00042 -0.00039 -0.01804 -0.01823 1.19881 D49 2.26012 -0.00042 0.00130 0.00830 0.00943 2.26955 D50 -0.87870 -0.00036 0.00038 -0.00607 -0.00584 -0.88453 D51 -3.11038 0.00003 -0.00047 -0.01450 -0.01505 -3.12543 D52 -0.03354 -0.00003 0.00087 0.00982 0.01063 -0.02291 D53 -0.03070 0.00044 -0.00036 0.01641 0.01575 -0.01495 D54 3.04614 0.00037 0.00098 0.04072 0.04143 3.08757 D55 0.06362 -0.00072 -0.00013 -0.03128 -0.03155 0.03207 D56 -3.12271 0.00015 0.00016 0.01218 0.01215 -3.11056 D57 -3.01475 -0.00120 -0.00021 -0.06262 -0.06288 -3.07763 D58 0.08210 -0.00032 0.00007 -0.01917 -0.01917 0.06293 D59 3.13290 0.00004 -0.00087 -0.01877 -0.01969 3.11321 D60 -0.05907 -0.00007 0.00050 0.00246 0.00277 -0.05631 D61 0.05387 0.00006 -0.00215 -0.04224 -0.04449 0.00939 D62 -3.13810 -0.00005 -0.00078 -0.02101 -0.02203 3.12306 D63 -3.09579 -0.00027 0.00122 0.00794 0.00905 -3.08674 D64 0.10556 -0.00015 -0.00011 -0.01010 -0.01025 0.09531 D65 0.09692 -0.00016 -0.00015 -0.01334 -0.01359 0.08334 D66 -2.98491 -0.00004 -0.00148 -0.03138 -0.03288 -3.01779 D67 -0.04513 0.00023 -0.00020 0.00947 0.00927 -0.03587 D68 3.03387 0.00009 0.00119 0.02828 0.02943 3.06329 D69 3.05204 0.00088 0.00054 0.05134 0.05170 3.10374 D70 -0.04383 -0.00001 0.00025 0.00676 0.00703 -0.03680 D71 0.07918 0.00002 0.00018 0.00480 0.00494 0.08412 D72 -3.12435 -0.00001 -0.00049 -0.00895 -0.00945 -3.13380 D73 -3.06513 -0.00004 0.00109 0.01888 0.01997 -3.04516 D74 0.01452 -0.00007 0.00041 0.00513 0.00558 0.02011 D75 -0.00029 0.00024 -0.00076 -0.00014 -0.00091 -0.00120 D76 3.13299 0.00014 -0.00041 -0.00022 -0.00064 3.13236 D77 -3.12439 -0.00000 -0.00043 -0.00830 -0.00875 -3.13314 D78 0.00889 -0.00011 -0.00008 -0.00838 -0.00847 0.00042 D79 -3.04734 -0.00010 0.00000 -0.00689 -0.00688 -3.05423 D80 0.09349 -0.00009 0.00001 -0.00629 -0.00628 0.08721 D81 0.10297 0.00002 -0.00037 -0.00674 -0.00710 0.09587 D82 -3.03938 0.00002 -0.00036 -0.00614 -0.00650 -3.04587 D83 -3.13861 -0.00000 -0.00005 -0.00115 -0.00120 -3.13981 D84 0.01076 -0.00001 -0.00016 -0.00380 -0.00396 0.00681 D85 0.00374 -0.00001 -0.00006 -0.00174 -0.00180 0.00194 D86 -3.13008 -0.00002 -0.00017 -0.00439 -0.00456 -3.13463 D87 3.13921 -0.00000 0.00008 0.00149 0.00156 3.14078 D88 -0.00153 0.00001 0.00009 0.00217 0.00226 0.00073 D89 -0.00312 0.00001 0.00009 0.00206 0.00215 -0.00097 D90 3.13932 0.00001 0.00010 0.00274 0.00285 -3.14101 D91 -0.00163 0.00001 -0.00001 0.00016 0.00015 -0.00148 D92 -3.14047 0.00000 -0.00004 -0.00074 -0.00078 -3.14125 D93 3.13235 0.00002 0.00010 0.00279 0.00288 3.13523 D94 -0.00649 0.00001 0.00007 0.00188 0.00194 -0.00455 D95 -0.00114 0.00000 0.00005 0.00114 0.00118 0.00005 D96 3.14151 0.00000 0.00000 0.00019 0.00019 -3.14149 D97 3.13771 0.00001 0.00008 0.00202 0.00210 3.13981 D98 -0.00284 0.00001 0.00003 0.00108 0.00111 -0.00172 D99 0.00175 -0.00001 -0.00002 -0.00082 -0.00084 0.00091 D100 -3.14092 -0.00000 -0.00004 -0.00105 -0.00109 3.14117 D101 -3.14089 -0.00001 0.00003 0.00013 0.00015 -3.14074 D102 -0.00038 -0.00000 0.00000 -0.00011 -0.00010 -0.00048 D103 0.00040 0.00000 -0.00005 -0.00079 -0.00084 -0.00044 D104 3.14113 -0.00000 -0.00007 -0.00147 -0.00153 3.13960 D105 -3.14011 -0.00000 -0.00003 -0.00057 -0.00059 -3.14070 D106 0.00063 -0.00001 -0.00004 -0.00124 -0.00128 -0.00066 Item Value Threshold Converged? Maximum Force 0.004617 0.000002 NO RMS Force 0.000791 0.000001 NO Maximum Displacement 0.689703 0.000006 NO RMS Displacement 0.108982 0.000004 NO Predicted change in Energy=-1.412452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.162425 5.347298 7.725019 2 9 0 -0.126404 7.508653 1.228097 3 9 0 2.673092 10.143888 5.078124 4 8 0 2.684915 5.898299 5.013597 5 1 0 1.747668 5.681364 4.974555 6 7 0 5.184374 6.030949 1.673060 7 7 0 4.928907 8.098004 2.539458 8 7 0 4.732393 7.157890 3.493503 9 7 0 1.850543 7.734352 8.727359 10 7 0 -0.029356 9.149402 15.958378 11 6 0 5.197091 7.375294 1.466298 12 6 0 4.884915 5.934570 2.961132 13 6 0 4.376709 7.516920 4.847229 14 6 0 2.868031 7.288807 5.121286 15 6 0 1.986816 8.100918 4.104802 16 6 0 1.279847 7.427703 3.105669 17 6 0 0.525951 8.171249 2.210705 18 6 0 0.400999 9.560795 2.319967 19 6 0 1.126232 10.239604 3.291195 20 6 0 1.909249 9.496681 4.136238 21 6 0 2.513057 7.818482 6.450864 22 6 0 2.158426 7.109015 7.580147 23 6 0 1.761457 5.513047 9.343196 24 6 0 1.631042 6.864630 9.718681 25 6 0 1.276348 7.339962 11.065191 26 6 0 1.145195 6.445985 12.138470 27 6 0 0.808557 6.909409 13.399879 28 6 0 0.600722 8.282744 13.598307 29 6 0 0.730511 9.187670 12.533306 30 6 0 1.066070 8.711797 11.278022 31 6 0 0.253595 8.765631 14.896953 32 1 0 5.416655 7.832060 0.510532 33 1 0 4.776808 5.031756 3.542723 34 1 0 1.329182 6.352803 2.985687 35 1 0 -0.300483 10.063329 1.653710 36 1 0 2.540262 8.897406 6.573003 37 1 0 1.627905 4.632648 9.956425 38 1 0 1.307702 5.383750 12.005150 39 1 0 0.709205 6.213900 14.224317 40 1 0 0.568898 10.247617 12.690024 41 1 0 1.166646 9.402378 10.449719 42 1 0 4.638385 8.560009 4.999557 43 1 0 4.944459 6.897330 5.541463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.219431 0.000000 3 F 5.502191 5.440988 0.000000 4 O 2.815742 4.982646 4.246096 0.000000 5 H 2.801549 4.570238 4.558646 0.962817 0.000000 6 N 6.798953 5.530457 5.900616 4.174216 4.778392 7 N 6.489210 5.255775 3.964741 3.999446 4.678688 8 N 5.271500 5.372430 3.958273 2.844191 3.644479 9 N 2.607678 7.758749 4.449648 4.226026 4.278888 10 N 9.329957 14.821695 11.254872 11.735636 11.654590 11 C 7.245243 5.330490 5.203938 4.590847 5.203440 12 C 5.518284 5.531226 5.205014 3.008974 3.736349 13 C 4.229892 5.777215 3.139520 2.347292 3.208946 14 C 3.323667 4.916492 2.862054 1.406642 1.964845 15 C 4.551838 3.618274 2.364753 2.482898 2.582228 16 C 5.142511 2.347204 3.634471 2.820193 2.600248 17 C 6.407839 1.352819 4.089451 4.205191 3.915480 18 C 7.076069 2.383615 3.620751 5.087808 4.889819 19 C 6.683348 3.644663 2.365386 4.923728 4.898717 20 C 5.491887 4.068589 1.374585 3.784148 3.909671 21 C 2.802350 5.860037 2.705095 2.404657 2.707874 22 C 1.767668 6.762299 3.966794 2.886209 2.999336 23 C 1.675334 8.567455 6.361337 4.443717 4.371904 24 C 2.561123 8.694447 5.777039 4.917546 4.890854 25 C 3.989059 9.938037 6.757060 6.378420 6.330003 26 C 4.660518 11.035509 8.115260 7.309891 7.229751 27 C 6.039635 12.222337 9.120853 8.652906 8.565986 28 C 6.749168 12.415717 8.963933 9.150228 9.080295 29 C 6.318106 11.461290 7.763229 8.437161 8.394255 30 C 5.014547 10.191690 6.562937 7.055456 7.027219 31 C 8.171002 13.731789 10.206026 10.574197 10.497569 32 H 8.295352 5.598660 5.808148 5.610653 6.165587 33 H 4.942283 5.961040 5.737331 2.700071 3.412891 34 H 4.915954 2.558093 4.533951 2.481332 2.140457 35 H 8.072648 2.595731 4.535995 6.127717 5.867243 36 H 3.751422 6.132516 1.950903 3.383388 3.677794 37 H 2.403250 9.355891 7.433976 5.210632 5.092463 38 H 4.364791 11.077758 8.515097 7.144458 7.050631 39 H 6.715931 13.087259 10.146650 9.425518 9.323095 40 H 7.155679 11.805132 7.898064 9.073127 9.042601 41 H 4.985904 9.502447 5.627900 6.643428 6.645371 42 H 4.886720 6.167047 2.525315 3.301658 4.079640 43 H 3.861377 6.685244 3.989226 2.526310 3.466905 6 7 8 9 10 6 N 0.000000 7 N 2.255798 0.000000 8 N 2.188217 1.353747 0.000000 9 N 7.986185 6.920887 6.002551 0.000000 10 N 15.523467 14.344240 13.491237 7.604210 0.000000 11 C 1.360212 1.321327 2.091116 8.003206 15.507533 12 C 1.325932 2.204583 1.342830 6.759882 14.262314 13 C 3.596635 2.443028 1.444988 4.635105 12.063831 14 C 4.340266 3.401153 2.478439 3.773269 11.370982 15 C 4.519128 3.332598 2.966678 4.639071 12.069446 16 C 4.387325 3.753071 3.484722 5.658899 13.033434 17 C 5.154692 4.415820 4.512939 6.664248 13.793609 18 C 5.979881 4.763391 5.090394 6.818485 13.651399 19 C 6.066272 4.428532 4.747871 6.029327 12.766418 20 C 5.367028 3.691117 3.721988 4.918093 11.985065 21 C 5.758352 4.605818 3.756038 2.372432 9.931165 22 C 6.724007 5.836284 4.829944 1.342361 8.896309 23 C 8.415199 7.937606 6.763940 2.306813 7.758268 24 C 8.834773 7.996147 6.961123 1.336906 6.849154 25 C 10.256623 9.306123 8.325134 2.439406 5.377937 26 C 11.225508 10.449243 9.386707 3.713904 4.824907 27 C 12.547420 11.676420 10.658073 4.857850 3.502226 28 C 12.972739 11.877098 10.974656 5.058549 2.591916 29 C 12.155112 10.894535 10.092230 4.225144 3.508557 30 C 10.789007 9.573962 8.743872 2.841950 4.826715 31 C 14.375758 13.229208 12.356502 6.455825 1.163599 32 H 2.156253 2.103608 3.133821 8.957842 16.432600 33 H 2.158735 3.229791 2.127167 6.538157 13.935663 34 H 4.085228 4.025279 3.533821 5.928516 13.340064 35 H 6.807651 5.656286 6.095593 7.751616 14.336397 36 H 6.262375 4.755433 4.161090 2.543552 9.734049 37 H 9.122382 8.827044 7.601583 3.343761 7.692270 38 H 11.054389 10.491883 9.344742 4.069879 5.621020 39 H 13.326465 12.565495 11.499023 5.816440 3.488497 40 H 12.667139 11.254533 10.557325 4.864343 3.499445 41 H 10.224403 8.855972 8.132726 2.493301 5.642671 42 H 4.214242 2.519909 2.059849 4.727608 11.926061 43 H 3.971488 3.233247 2.075332 4.519165 11.761070 11 12 13 14 15 11 C 0.000000 12 C 2.099445 0.000000 13 C 3.481922 2.513855 0.000000 14 C 4.334851 3.250852 1.550243 0.000000 15 C 4.218305 3.794736 2.569794 1.571402 0.000000 16 C 4.246774 3.904722 3.554089 2.569890 1.396886 17 C 4.796586 4.956454 4.712510 3.838688 2.393047 18 C 5.339257 5.802250 5.135246 4.369847 2.798516 19 C 5.301548 5.724505 4.516620 3.884623 2.444696 20 C 4.736958 4.787912 3.242426 2.600825 1.398270 21 C 5.678587 4.620937 2.477051 1.474564 2.420890 22 C 6.832535 5.490752 3.543446 2.565514 3.618196 23 C 8.793012 7.117893 5.573936 4.711937 5.847105 24 C 9.004405 7.557590 5.629850 4.779761 5.759395 25 C 10.368810 8.981795 6.950295 6.153542 7.037815 26 C 11.453241 9.923235 8.046849 7.274572 8.245421 27 C 12.723468 11.248753 9.287012 8.539349 9.444917 28 C 13.005218 11.705456 9.561690 8.831109 9.595882 29 C 12.071193 10.930153 8.669599 7.944352 8.590636 30 C 10.729469 9.563850 7.330973 6.570949 7.257826 31 C 14.378932 13.112126 10.934181 10.226434 10.950636 32 H 1.081819 3.144623 4.470765 5.296193 4.975425 33 H 3.159169 1.079355 2.835111 3.351055 4.185659 34 H 4.279574 3.580330 3.756053 2.793733 2.177339 35 H 6.122416 6.756060 6.209580 5.455413 3.884668 36 H 5.954326 5.226987 2.873425 2.191462 2.651926 37 H 9.609550 7.825422 6.479107 5.654349 6.811696 38 H 11.408811 9.741360 8.074964 7.311050 8.382106 39 H 13.574130 12.015569 10.152745 9.417066 10.372932 40 H 12.475674 11.483977 9.135949 8.445494 8.962414 41 H 10.052632 9.051528 6.726615 5.979473 6.528741 42 H 3.768239 3.332999 1.086146 2.182871 2.835872 43 H 4.110868 2.754734 1.090042 2.154380 3.501466 16 17 18 19 20 16 C 0.000000 17 C 1.386427 0.000000 18 C 2.437167 1.399425 0.000000 19 C 2.822199 2.409542 1.389255 0.000000 20 C 2.395598 2.716240 2.361730 1.370819 0.000000 21 C 3.586621 4.695954 4.955880 4.215284 2.922060 22 C 4.571041 5.711761 6.063766 5.409354 4.198041 23 C 6.542522 7.711351 8.219540 7.705229 6.557713 24 C 6.646227 7.700531 7.970149 7.277215 6.178088 25 C 7.960007 8.925024 9.065168 8.298522 7.284394 26 C 9.086991 10.095569 10.327578 9.626327 8.598037 27 C 10.318019 11.263646 11.400017 10.647845 9.680937 28 C 10.549302 11.388393 11.352280 10.504381 9.628948 29 C 9.606228 10.374539 10.225463 9.310197 8.485026 30 C 8.275383 9.099459 9.022742 8.131864 7.234091 31 C 11.911240 12.703085 12.602960 11.731484 10.911857 32 H 4.900145 5.188894 5.605300 5.651202 5.312119 33 H 4.261492 5.449814 6.415218 6.364876 5.339542 34 H 1.082700 2.133663 3.405277 3.904068 3.397678 35 H 3.398845 2.138505 1.090190 2.178978 3.371490 36 H 3.971282 4.859464 4.806750 3.817229 2.587495 37 H 7.407181 8.586744 9.171009 8.724386 7.590293 38 H 9.131226 10.213345 10.586433 9.977236 8.899316 39 H 11.199254 12.173400 12.369731 11.658188 10.676427 40 H 10.015849 10.683131 10.394133 9.415342 8.690668 41 H 7.605737 8.355090 8.167263 7.207430 6.357704 42 H 4.018546 4.984069 5.112457 4.251441 3.011787 43 H 4.432129 5.678030 6.173743 5.550978 4.236010 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.774323 2.411025 0.000000 24 C 3.516591 2.216120 1.408820 0.000000 25 C 4.801088 3.602351 2.556994 1.471339 0.000000 26 C 6.008632 4.716414 3.010600 2.503336 1.402970 27 C 7.212527 5.977564 4.394829 3.772228 2.419705 28 C 7.413400 6.326320 5.208118 4.257241 2.786034 29 C 6.484462 5.558195 4.974184 3.758934 2.422256 30 C 5.117933 4.175696 3.802515 2.482492 1.404081 31 C 8.794242 7.740053 6.610384 5.685567 4.214375 32 H 6.612005 7.817819 9.836373 10.002839 11.348353 33 H 4.620356 5.241347 6.555110 7.169221 8.612117 34 H 3.944265 4.729542 6.427284 6.759164 8.139758 35 H 5.997335 7.063770 9.169779 8.888544 9.923663 36 H 1.086156 2.087697 4.442341 3.854109 4.919641 37 H 4.818920 3.472829 1.081198 2.244610 2.946609 38 H 6.183113 4.825030 2.703444 2.743263 2.170546 39 H 8.139726 6.859043 5.042199 4.644780 3.401433 40 H 6.971913 6.203891 5.919427 4.626190 3.405147 41 H 4.506927 3.804942 4.087186 2.681464 2.155087 42 H 2.678278 3.861997 6.035552 5.847098 7.041571 43 H 2.754495 3.458760 5.147904 5.331881 6.645490 26 27 28 29 30 26 C 0.000000 27 C 1.385366 0.000000 28 C 2.408579 1.403074 0.000000 29 C 2.800838 2.438753 1.403554 0.000000 30 C 2.424981 2.795924 2.405069 1.383760 0.000000 31 C 3.712807 2.448423 1.428342 2.447936 3.709404 32 H 12.464972 13.719370 13.952999 12.974772 11.646474 33 H 9.437983 10.790557 11.363247 10.699286 9.335263 34 H 9.155107 10.442043 10.811246 9.977571 8.625364 35 H 11.185050 12.212684 12.110163 10.963363 9.814351 36 H 6.239400 7.318277 7.313995 6.235758 4.934056 37 H 2.877937 4.208604 5.257528 5.309789 4.324550 38 H 1.082833 2.126511 3.382622 3.883543 3.415113 39 H 2.143527 1.083190 2.164202 3.421006 3.879110 40 H 3.884422 3.421252 2.164883 1.083590 2.144685 41 H 3.404790 3.878990 3.389315 2.139544 1.083099 42 H 8.224084 9.378564 9.503583 8.510159 7.225205 43 H 7.626180 8.880345 9.257438 8.478731 7.158373 31 32 33 34 35 31 C 0.000000 32 H 15.313323 0.000000 33 H 12.779664 4.176756 0.000000 34 H 12.200693 5.002202 3.733843 0.000000 35 H 13.318202 6.242682 7.393509 4.265907 0.000000 36 H 8.633329 6.794273 5.397034 4.561859 5.799021 37 H 6.586281 10.668447 7.156148 7.186053 10.106732 38 H 4.572832 12.450058 9.152664 9.071397 11.473317 39 H 2.677938 14.589257 11.490836 11.256575 13.185512 40 H 2.676982 13.329505 11.339525 10.484359 11.072037 41 H 4.584430 10.923182 8.935446 8.064621 8.941985 42 H 10.827147 4.613779 3.819699 4.458504 6.151998 43 H 10.631084 5.138769 2.739239 4.460799 7.255865 36 37 38 39 40 36 H 0.000000 37 H 5.519792 0.000000 38 H 6.585833 2.205438 0.000000 39 H 8.312436 4.643196 2.443778 0.000000 40 H 6.567138 6.334188 4.967101 4.317941 0.000000 41 H 4.143761 4.817305 4.311453 4.962180 2.467934 42 H 2.644179 7.004120 8.382147 10.297518 8.862958 43 H 3.293104 5.968267 7.569423 9.684855 9.026178 41 42 43 41 H 0.000000 42 H 6.516657 0.000000 43 H 6.681176 1.775344 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3189460 0.0587015 0.0551308 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2803.2266388859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.010747 0.012678 -0.006859 Rot= 1.000000 -0.000599 0.000170 -0.000752 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37573563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2318 2140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2538 1386. Error on total polarization charges = 0.00982 SCF Done: E(RAPF) = -1753.54376209 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 0.000774672 -0.000476428 -0.002805142 2 9 -0.000219202 0.001963701 0.002533646 3 9 0.004882507 0.005060605 -0.003448492 4 8 0.004249480 0.000938537 0.000350377 5 1 -0.004922586 0.001191411 -0.001053463 6 7 -0.000344464 -0.002566867 0.001933476 7 7 -0.000704276 0.004146260 0.001723948 8 7 0.001274822 0.003972337 -0.000857368 9 7 -0.000528404 -0.002607721 0.001616571 10 7 0.000451017 -0.000246089 -0.001811573 11 6 -0.001358425 -0.003880360 0.006674523 12 6 0.002195376 -0.000270859 -0.007016301 13 6 -0.001186798 -0.000713041 -0.004816950 14 6 -0.001993095 0.004503548 -0.000872037 15 6 0.000593883 0.000575182 0.001603938 16 6 -0.000127210 -0.000564925 0.000591787 17 6 0.000153051 0.001658207 -0.002857129 18 6 0.001131575 -0.001844257 -0.001182864 19 6 -0.001921904 -0.003170321 -0.001352797 20 6 -0.001549387 -0.002456684 0.000558097 21 6 -0.000283629 -0.003198172 0.005621528 22 6 0.001859077 0.002392387 -0.003788608 23 6 -0.001459148 0.000109688 0.003987273 24 6 -0.000126543 -0.000274251 0.001051671 25 6 0.000189608 -0.000766320 -0.000496435 26 6 -0.000358280 0.002775754 -0.000393784 27 6 0.000076605 0.002034844 -0.001385566 28 6 -0.000247700 0.000609292 0.000758151 29 6 0.000245594 -0.003140404 0.000460967 30 6 0.000409225 -0.001599398 -0.000604059 31 6 -0.000806763 0.000190290 0.003441896 32 1 -0.000187447 -0.000096875 0.000218885 33 1 -0.000118148 -0.000990409 -0.000655637 34 1 0.000813635 -0.000696381 0.000082227 35 1 -0.000137187 0.000055760 -0.000078365 36 1 -0.001115182 -0.003125334 0.000550294 37 1 -0.000334746 0.000168335 0.000918958 38 1 0.000331021 -0.000918753 -0.000564169 39 1 -0.000262604 0.000282577 0.001142817 40 1 -0.000227741 0.000347767 0.000812924 41 1 0.000346403 -0.000286142 -0.001177723 42 1 -0.000249805 0.001960457 -0.000562378 43 1 0.000793125 -0.001046947 0.001146886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007016301 RMS 0.002071281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012505639 RMS 0.002365501 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= 2.06D-03 DEPred=-1.41D-03 R=-1.46D+00 Trust test=-1.46D+00 RLast= 4.61D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00842 0.01111 0.01137 0.01177 Eigenvalues --- 0.01419 0.01517 0.01543 0.01578 0.01688 Eigenvalues --- 0.01696 0.01705 0.01786 0.01818 0.01944 Eigenvalues --- 0.02023 0.02065 0.02067 0.02083 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 --- 0.02282 0.02313 0.02440 0.02451 0.02511 Eigenvalues --- 0.02548 0.03304 0.04397 0.05490 0.06447 Eigenvalues --- 0.06978 0.07437 0.09294 0.11342 0.12781 Eigenvalues --- 0.15992 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16101 Eigenvalues --- 0.16363 0.16950 0.19536 0.22001 0.22034 Eigenvalues --- 0.22127 0.22975 0.23477 0.23555 0.23669 Eigenvalues --- 0.23812 0.24073 0.24617 0.24963 0.24988 Eigenvalues --- 0.24990 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25872 0.27135 0.27439 0.28069 0.31241 Eigenvalues --- 0.34316 0.34357 0.34949 0.34959 0.35280 Eigenvalues --- 0.35308 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35528 0.35781 0.35793 0.35879 0.36399 Eigenvalues --- 0.39680 0.40987 0.41555 0.42332 0.42399 Eigenvalues --- 0.42863 0.43932 0.44292 0.45354 0.45514 Eigenvalues --- 0.46291 0.46592 0.46667 0.46849 0.47498 Eigenvalues --- 0.48224 0.48506 0.51521 0.51688 0.52288 Eigenvalues --- 0.53671 0.53833 0.54066 0.55564 0.56997 Eigenvalues --- 0.59382 0.63036 1.26313 RFO step: Lambda=-6.86682959D-04 EMin= 2.29918542D-03 Quartic linear search produced a step of -0.70910. Iteration 1 RMS(Cart)= 0.08622957 RMS(Int)= 0.00364709 Iteration 2 RMS(Cart)= 0.00590703 RMS(Int)= 0.00005340 Iteration 3 RMS(Cart)= 0.00002509 RMS(Int)= 0.00005167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34041 0.00156 0.01084 -0.00626 0.00459 3.34500 R2 3.16592 0.00472 0.02238 -0.00969 0.01269 3.17861 R3 2.55646 -0.00270 -0.01139 0.00580 -0.00559 2.55087 R4 2.59759 0.00273 -0.01544 0.01245 -0.00299 2.59460 R5 1.81946 0.00456 0.00633 -0.00094 0.00538 1.82485 R6 2.65817 -0.00196 0.00722 -0.00835 -0.00113 2.65704 R7 2.57043 -0.00059 -0.00056 -0.00044 -0.00100 2.56943 R8 2.50565 -0.00628 -0.00729 -0.00088 -0.00817 2.49747 R9 2.55821 -0.00332 -0.00016 -0.00368 -0.00385 2.55436 R10 2.49695 -0.00025 -0.00121 0.00058 -0.00062 2.49632 R11 2.53758 0.00422 0.00640 -0.00016 0.00624 2.54382 R12 2.73063 -0.00179 -0.00535 0.00172 -0.00363 2.72700 R13 2.53670 0.00178 -0.00520 0.00537 0.00018 2.53687 R14 2.52639 0.00102 0.00794 -0.00455 0.00339 2.52978 R15 2.19888 -0.00184 -0.00104 0.00000 -0.00103 2.19785 R16 2.04434 -0.00027 0.00020 -0.00081 -0.00061 2.04373 R17 2.03969 0.00049 0.00139 -0.00038 0.00100 2.04069 R18 2.92953 0.00059 -0.00321 0.00456 0.00135 2.93089 R19 2.05252 0.00174 0.00277 -0.00090 0.00187 2.05439 R20 2.05988 0.00174 0.00368 -0.00002 0.00366 2.06354 R21 2.96952 0.00056 0.00069 -0.00160 -0.00091 2.96861 R22 2.78652 0.00411 0.00102 0.00223 0.00325 2.78977 R23 2.63973 0.00135 0.00119 0.00138 0.00264 2.64237 R24 2.64235 0.00197 -0.00132 0.00095 -0.00040 2.64195 R25 2.61997 0.00051 0.00180 -0.00110 0.00080 2.62076 R26 2.04601 0.00072 0.00111 -0.00024 0.00087 2.04688 R27 2.64453 -0.00458 0.00148 -0.00659 -0.00510 2.63943 R28 2.62531 -0.00184 -0.01761 0.01061 -0.00707 2.61825 R29 2.06016 0.00016 -0.00126 0.00102 -0.00024 2.05992 R30 2.59047 0.00116 -0.00785 0.00659 -0.00136 2.58912 R31 2.60781 0.00158 0.00670 -0.00314 0.00356 2.61137 R32 2.05254 -0.00307 -0.00141 -0.00111 -0.00252 2.05002 R33 2.66228 -0.00128 -0.01338 0.00800 -0.00538 2.65690 R34 2.04317 0.00043 0.00035 0.00035 0.00071 2.04387 R35 2.78043 -0.00009 0.00048 -0.00045 0.00003 2.78045 R36 2.65123 -0.00103 -0.00125 -0.00029 -0.00154 2.64969 R37 2.65333 -0.00206 -0.00154 -0.00144 -0.00298 2.65035 R38 2.61796 0.00143 0.00014 0.00163 0.00176 2.61973 R39 2.04626 0.00102 0.00258 -0.00041 0.00217 2.04843 R40 2.65143 -0.00172 -0.00093 -0.00144 -0.00238 2.64905 R41 2.04693 0.00071 0.00174 -0.00023 0.00150 2.04844 R42 2.65233 -0.00103 -0.00144 -0.00022 -0.00165 2.65068 R43 2.69917 0.00155 0.00138 0.00104 0.00242 2.70160 R44 2.61493 0.00189 0.00140 0.00121 0.00261 2.61754 R45 2.04769 0.00049 0.00155 -0.00045 0.00110 2.04879 R46 2.04676 0.00075 0.00128 0.00019 0.00148 2.04824 A1 1.55081 0.00168 -0.00017 0.00391 0.00371 1.55452 A2 1.93110 -0.00401 -0.01929 0.00180 -0.01749 1.91361 A3 1.79427 -0.00284 -0.00184 -0.00851 -0.01035 1.78392 A4 1.79467 -0.00459 -0.00310 -0.00990 -0.01300 1.78167 A5 1.91427 0.00138 -0.00130 0.00548 0.00418 1.91845 A6 2.12165 -0.00276 -0.00679 -0.00110 -0.00787 2.11378 A7 2.24686 0.00138 0.00790 -0.00420 0.00371 2.25057 A8 1.94798 0.00325 0.00563 0.00251 0.00811 1.95609 A9 1.99898 0.00516 0.00457 0.01121 0.01579 2.01477 A10 2.15734 -0.00256 -0.00279 -0.00510 -0.00789 2.14945 A11 2.12681 -0.00260 -0.00176 -0.00614 -0.00790 2.11891 A12 1.92257 0.00088 0.00166 0.00172 0.00338 1.92595 A13 2.22291 -0.00151 -0.00370 -0.00255 -0.00624 2.21667 A14 2.13767 0.00063 0.00206 0.00082 0.00289 2.14056 A15 1.94831 0.00319 0.00900 0.00016 0.00916 1.95747 A16 1.88673 -0.00137 -0.00594 -0.00043 -0.00639 1.88034 A17 1.90416 -0.00062 0.00435 -0.00431 0.00004 1.90420 A18 1.92942 -0.00134 -0.00571 0.00158 -0.00413 1.92528 A19 1.88668 -0.00064 -0.00322 0.00181 -0.00137 1.88531 A20 1.90824 0.00077 0.00161 0.00112 0.00273 1.91097 A21 1.83238 0.00445 0.00192 -0.00210 -0.00008 1.83231 A22 1.96964 -0.00401 -0.01470 -0.00020 -0.01482 1.95482 A23 1.97445 -0.00558 -0.00935 -0.01122 -0.02047 1.95398 A24 1.93408 -0.00422 -0.00566 0.00734 0.00162 1.93570 A25 1.91859 0.00008 0.01705 -0.00283 0.01409 1.93267 A26 1.83654 0.00888 0.01078 0.00903 0.01969 1.85623 A27 2.09142 -0.01053 -0.00203 -0.00736 -0.00937 2.08205 A28 2.13228 0.01251 -0.00619 0.01548 0.00931 2.14159 A29 2.05905 -0.00201 0.00731 -0.00796 -0.00050 2.05855 A30 2.06968 0.00220 0.00870 -0.00260 0.00637 2.07605 A31 2.13491 -0.00170 -0.00413 0.00305 -0.00112 2.13379 A32 2.07794 -0.00048 -0.00536 -0.00003 -0.00544 2.07250 A33 2.05828 0.00122 0.00605 -0.00145 0.00449 2.06278 A34 2.09438 -0.00112 -0.00094 -0.00168 -0.00271 2.09167 A35 2.13019 -0.00013 -0.00565 0.00296 -0.00257 2.12762 A36 2.08649 -0.00099 -0.02350 0.01442 -0.00908 2.07741 A37 2.05719 0.00049 0.01321 -0.00858 0.00466 2.06186 A38 2.13876 0.00051 0.00965 -0.00570 0.00399 2.14275 A39 2.05368 0.00382 0.04999 -0.02907 0.02073 2.07441 A40 2.04269 0.00651 0.01718 -0.00543 0.01167 2.05435 A41 2.07675 -0.00359 0.02030 -0.01762 0.00260 2.07935 A42 2.16375 -0.00293 -0.03810 0.02303 -0.01527 2.14848 A43 2.23325 -0.00293 0.00067 -0.00623 -0.00556 2.22769 A44 2.04000 0.00265 0.00323 0.00131 0.00454 2.04454 A45 2.00987 0.00028 -0.00386 0.00494 0.00109 2.01096 A46 1.97660 -0.00344 -0.00505 -0.00298 -0.00804 1.96856 A47 2.18813 0.00100 0.00091 -0.00055 0.00038 2.18851 A48 2.11625 0.00246 0.00468 0.00356 0.00825 2.12450 A49 1.95466 -0.00124 -0.00417 0.00034 -0.00387 1.95079 A50 2.09074 0.00153 0.00482 0.00068 0.00550 2.09624 A51 2.23775 -0.00029 -0.00071 -0.00089 -0.00160 2.23615 A52 1.99467 -0.00024 0.00372 -0.00364 0.00005 1.99471 A53 2.10367 -0.00046 -0.00717 0.00465 -0.00252 2.10115 A54 2.18482 0.00070 0.00345 -0.00106 0.00240 2.18722 A55 2.11388 0.00221 0.00556 0.00073 0.00629 2.12017 A56 2.08342 -0.00094 -0.00085 -0.00130 -0.00215 2.08127 A57 2.08588 -0.00127 -0.00471 0.00057 -0.00414 2.08174 A58 2.10147 0.00087 0.00309 -0.00036 0.00273 2.10421 A59 2.11398 -0.00092 -0.00469 0.00086 -0.00383 2.11015 A60 2.06772 0.00005 0.00160 -0.00051 0.00109 2.06881 A61 2.08540 0.00089 0.00307 -0.00030 0.00277 2.08817 A62 2.09499 0.00055 0.00298 0.00014 0.00312 2.09811 A63 2.10279 -0.00144 -0.00605 0.00016 -0.00589 2.09690 A64 2.10606 -0.00212 -0.00722 0.00057 -0.00664 2.09942 A65 2.08920 0.00066 0.00234 0.00013 0.00246 2.09166 A66 2.08793 0.00147 0.00488 -0.00070 0.00418 2.09211 A67 2.08178 0.00154 0.00524 -0.00029 0.00495 2.08673 A68 2.10266 -0.00156 -0.00628 0.00023 -0.00605 2.09660 A69 2.09875 0.00001 0.00104 0.00006 0.00111 2.09985 A70 2.10578 0.00009 0.00053 -0.00019 0.00033 2.10611 A71 2.08648 -0.00108 -0.00598 0.00094 -0.00504 2.08144 A72 2.09093 0.00099 0.00545 -0.00075 0.00470 2.09564 A73 3.13282 0.00085 0.00896 -0.00607 0.00290 3.13571 A74 3.14104 0.00002 0.00040 -0.00063 -0.00023 3.14081 D1 -0.00961 0.00013 -0.00176 0.01456 0.01278 0.00317 D2 3.06097 0.00060 0.00801 0.01526 0.02325 3.08422 D3 0.00586 -0.00017 0.00062 -0.01611 -0.01553 -0.00967 D4 3.13871 -0.00007 -0.00447 -0.00105 -0.00550 3.13321 D5 -2.92151 0.00205 0.00800 -0.00166 0.00637 -2.91514 D6 -0.81318 -0.00248 -0.00575 0.00584 0.00006 -0.81312 D7 1.26958 0.00217 -0.00881 0.00937 0.00056 1.27014 D8 0.00216 -0.00000 -0.00137 0.00527 0.00392 0.00608 D9 3.13337 0.00013 0.00134 0.00157 0.00292 3.13629 D10 -0.00374 0.00001 -0.00029 -0.00129 -0.00156 -0.00531 D11 -3.13678 -0.00019 -0.00481 -0.00089 -0.00568 3.14073 D12 -0.00263 0.00000 -0.00242 0.00565 0.00319 0.00056 D13 -3.11627 -0.00002 0.00313 -0.00059 0.00256 -3.11370 D14 0.00026 0.00000 0.00238 -0.00684 -0.00447 -0.00421 D15 -3.13115 -0.00012 -0.00027 -0.00321 -0.00348 -3.13463 D16 0.00421 0.00001 0.00179 -0.00277 -0.00100 0.00321 D17 3.13774 0.00018 0.00604 -0.00317 0.00286 3.14059 D18 3.11526 -0.00005 -0.00469 0.00413 -0.00055 3.11472 D19 -0.03439 0.00012 -0.00044 0.00372 0.00331 -0.03109 D20 1.79371 -0.00054 -0.00566 0.00243 -0.00321 1.79050 D21 -0.33197 0.00003 -0.00017 0.00065 0.00048 -0.33149 D22 -2.40547 0.00024 -0.00111 0.00198 0.00084 -2.40463 D23 -1.31413 -0.00055 0.00134 -0.00528 -0.00392 -1.31805 D24 2.84337 0.00002 0.00682 -0.00706 -0.00023 2.84315 D25 0.76987 0.00024 0.00589 -0.00573 0.00014 0.77001 D26 0.01067 -0.00001 0.00249 -0.00854 -0.00607 0.00461 D27 -3.06319 -0.00041 -0.00672 -0.00904 -0.01577 -3.07897 D28 -0.00620 -0.00014 -0.00207 -0.00400 -0.00608 -0.01228 D29 -3.14017 -0.00005 -0.00194 0.00281 0.00086 -3.13931 D30 1.13308 0.00033 0.00413 -0.00362 0.00054 1.13362 D31 -0.99853 0.00476 0.02367 -0.00616 0.01752 -0.98101 D32 -3.02122 -0.00365 0.00347 -0.01980 -0.01637 -3.03759 D33 -3.04926 -0.00019 -0.00133 -0.00299 -0.00427 -3.05354 D34 1.10231 0.00424 0.01822 -0.00552 0.01271 1.11502 D35 -0.92038 -0.00416 -0.00198 -0.01917 -0.02118 -0.94156 D36 -0.96124 -0.00043 -0.00466 0.00043 -0.00421 -0.96545 D37 -3.09285 0.00400 0.01488 -0.00211 0.01277 -3.08008 D38 1.16764 -0.00441 -0.00532 -0.01575 -0.02112 1.14653 D39 -0.15178 0.00189 0.10686 -0.00482 0.10202 -0.04976 D40 3.02228 0.00340 0.12915 -0.01081 0.11842 3.14070 D41 1.89752 0.00208 0.09631 -0.00268 0.09351 1.99103 D42 -1.21161 0.00359 0.11860 -0.00867 0.10991 -1.10170 D43 -2.31267 0.00515 0.12005 0.00304 0.12308 -2.18959 D44 0.86138 0.00666 0.14234 -0.00295 0.13948 1.00087 D45 0.11171 0.00154 0.00989 -0.01635 -0.00642 0.10529 D46 -3.04237 0.00175 0.02072 -0.01522 0.00552 -3.03685 D47 -1.93029 -0.00061 0.00210 -0.00483 -0.00272 -1.93301 D48 1.19881 -0.00040 0.01293 -0.00369 0.00923 1.20804 D49 2.26955 -0.00071 -0.00669 -0.01719 -0.02390 2.24565 D50 -0.88453 -0.00049 0.00414 -0.01605 -0.01195 -0.89649 D51 -3.12543 0.00015 0.01067 -0.00053 0.01013 -3.11530 D52 -0.02291 0.00060 -0.00754 0.01218 0.00461 -0.01830 D53 -0.01495 -0.00102 -0.01117 0.00564 -0.00530 -0.02025 D54 3.08757 -0.00057 -0.02938 0.01835 -0.01082 3.07675 D55 0.03207 0.00389 0.02237 0.01273 0.03519 0.06727 D56 -3.11056 -0.00107 -0.00862 -0.00379 -0.01238 -3.12293 D57 -3.07763 0.00553 0.04459 0.00684 0.05155 -3.02609 D58 0.06293 0.00057 0.01360 -0.00968 0.00397 0.06690 D59 3.11321 0.00129 0.01396 0.01038 0.02440 3.13761 D60 -0.05631 0.00044 -0.00196 0.00318 0.00132 -0.05499 D61 0.00939 0.00089 0.03154 -0.00198 0.02964 0.03903 D62 3.12306 0.00003 0.01562 -0.00918 0.00655 3.12961 D63 -3.08674 -0.00049 -0.00642 -0.01416 -0.02049 -3.10723 D64 0.09531 -0.00065 0.00727 -0.01782 -0.01051 0.08480 D65 0.08334 0.00035 0.00963 -0.00682 0.00286 0.08620 D66 -3.01779 0.00019 0.02332 -0.01048 0.01284 -3.00496 D67 -0.03587 -0.00069 -0.00657 0.00260 -0.00394 -0.03981 D68 3.06329 -0.00053 -0.02087 0.00640 -0.01441 3.04888 D69 3.10374 -0.00489 -0.03666 -0.01134 -0.04779 3.05595 D70 -0.03680 0.00016 -0.00499 0.00547 0.00042 -0.03638 D71 0.08412 -0.00017 -0.00350 -0.00048 -0.00397 0.08015 D72 -3.13380 0.00011 0.00670 0.00002 0.00673 -3.12707 D73 -3.04516 -0.00039 -0.01416 -0.00158 -0.01575 -3.06091 D74 0.02011 -0.00011 -0.00396 -0.00108 -0.00505 0.01506 D75 -0.00120 0.00022 0.00065 0.01534 0.01598 0.01478 D76 3.13236 0.00011 0.00045 0.00819 0.00862 3.14098 D77 -3.13314 0.00010 0.00620 -0.00131 0.00491 -3.12823 D78 0.00042 -0.00000 0.00601 -0.00846 -0.00245 -0.00203 D79 -3.05423 -0.00005 0.00488 -0.00944 -0.00456 -3.05879 D80 0.08721 -0.00008 0.00445 -0.00928 -0.00482 0.08239 D81 0.09587 0.00005 0.00504 -0.00183 0.00320 0.09907 D82 -3.04587 0.00003 0.00461 -0.00167 0.00294 -3.04294 D83 -3.13981 -0.00001 0.00085 -0.00065 0.00020 -3.13960 D84 0.00681 0.00004 0.00280 -0.00134 0.00147 0.00828 D85 0.00194 0.00002 0.00128 -0.00081 0.00047 0.00241 D86 -3.13463 0.00006 0.00323 -0.00150 0.00173 -3.13290 D87 3.14078 -0.00002 -0.00111 0.00027 -0.00084 3.13994 D88 0.00073 -0.00001 -0.00160 0.00081 -0.00080 -0.00007 D89 -0.00097 -0.00004 -0.00152 0.00043 -0.00110 -0.00206 D90 -3.14101 -0.00004 -0.00202 0.00097 -0.00106 3.14112 D91 -0.00148 0.00001 -0.00011 0.00050 0.00039 -0.00109 D92 -3.14125 0.00002 0.00055 0.00007 0.00062 -3.14063 D93 3.13523 -0.00003 -0.00204 0.00117 -0.00086 3.13436 D94 -0.00455 -0.00002 -0.00138 0.00075 -0.00063 -0.00517 D95 0.00005 -0.00003 -0.00084 0.00020 -0.00064 -0.00059 D96 -3.14149 -0.00000 -0.00014 0.00015 0.00002 -3.14147 D97 3.13981 -0.00003 -0.00149 0.00063 -0.00086 3.13894 D98 -0.00172 -0.00001 -0.00079 0.00058 -0.00021 -0.00193 D99 0.00091 0.00000 0.00059 -0.00057 0.00002 0.00093 D100 3.14117 0.00002 0.00078 -0.00029 0.00048 -3.14154 D101 -3.14074 -0.00002 -0.00011 -0.00053 -0.00064 -3.14138 D102 -0.00048 -0.00000 0.00007 -0.00025 -0.00018 -0.00066 D103 -0.00044 0.00003 0.00060 0.00026 0.00085 0.00041 D104 3.13960 0.00002 0.00109 -0.00028 0.00080 3.14040 D105 -3.14070 0.00002 0.00042 -0.00002 0.00040 -3.14030 D106 -0.00066 0.00001 0.00091 -0.00056 0.00035 -0.00031 Item Value Threshold Converged? Maximum Force 0.012506 0.000002 NO RMS Force 0.002366 0.000001 NO Maximum Displacement 0.554599 0.000006 NO RMS Displacement 0.087853 0.000004 NO Predicted change in Energy=-9.503724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174445 5.374123 7.708373 2 9 0 -0.325581 7.410806 1.422808 3 9 0 2.913257 10.209369 4.784643 4 8 0 2.699055 5.952230 5.042006 5 1 0 1.753540 5.758223 5.012434 6 7 0 5.190156 6.034981 1.672678 7 7 0 4.940280 8.118431 2.529165 8 7 0 4.749087 7.182207 3.485226 9 7 0 1.874441 7.742100 8.747150 10 7 0 -0.066030 9.107997 15.974172 11 6 0 5.197700 7.378749 1.465379 12 6 0 4.898800 5.952224 2.959110 13 6 0 4.401289 7.555247 4.835161 14 6 0 2.893828 7.341874 5.130977 15 6 0 2.003942 8.127951 4.102398 16 6 0 1.200023 7.414642 3.207914 17 6 0 0.441332 8.114924 2.281986 18 6 0 0.407708 9.511070 2.259839 19 6 0 1.232232 10.217143 3.120813 20 6 0 2.020328 9.522163 4.000065 21 6 0 2.544399 7.863766 6.466994 22 6 0 2.186427 7.140117 7.588502 23 6 0 1.740741 5.514406 9.327481 24 6 0 1.632799 6.859028 9.723836 25 6 0 1.270266 7.321763 11.072659 26 6 0 1.108333 6.422572 12.136270 27 6 0 0.764159 6.879180 13.399155 28 6 0 0.578103 8.252010 13.613180 29 6 0 0.739411 9.160890 12.557043 30 6 0 1.083025 8.693099 11.299378 31 6 0 0.223270 8.727588 14.913850 32 1 0 5.408801 7.827794 0.504425 33 1 0 4.791028 5.051183 3.544484 34 1 0 1.179687 6.331896 3.185918 35 1 0 -0.305755 9.997580 1.594621 36 1 0 2.567349 8.940236 6.599373 37 1 0 1.583021 4.627245 9.925699 38 1 0 1.254437 5.358141 11.992544 39 1 0 0.641304 6.179099 14.217579 40 1 0 0.594922 10.222101 12.725514 41 1 0 1.208707 9.387980 10.477101 42 1 0 4.667808 8.600679 4.968951 43 1 0 4.972926 6.941191 5.534146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064456 0.000000 3 F 5.698565 5.442789 0.000000 4 O 2.778297 4.937050 4.270287 0.000000 5 H 2.755500 4.465332 4.605381 0.965667 0.000000 6 N 6.779444 5.690227 5.682791 4.191039 4.800094 7 N 6.481147 5.427159 3.683480 4.003734 4.678944 8 N 5.266206 5.482525 3.771268 2.852900 3.651492 9 N 2.603148 7.654792 4.782051 4.196631 4.230661 10 N 9.342644 14.652305 11.631627 11.709689 11.605668 11 C 7.220359 5.523538 4.924287 4.590256 5.202879 12 C 5.505616 5.637539 5.039666 3.029412 3.761175 13 C 4.239278 5.831665 3.043215 2.347349 3.204886 14 C 3.321525 4.911197 2.888400 1.406045 1.955060 15 C 4.540451 3.622317 2.371626 2.469779 2.550780 16 C 5.036601 2.348209 3.637547 2.783818 2.511254 17 C 6.321498 1.349861 4.093947 4.170404 3.838134 18 C 7.065565 2.376855 3.624918 5.065182 4.844781 19 C 6.737085 3.631188 2.365214 4.902248 4.871546 20 C 5.566106 4.074723 1.373003 3.780309 3.906829 21 C 2.806459 5.821149 2.910020 2.389243 2.678529 22 C 1.770098 6.663276 4.220215 2.856309 2.955190 23 C 1.682049 8.387483 6.637382 4.413088 4.321948 24 C 2.561331 8.546741 6.104096 4.886585 4.839799 25 C 3.991148 9.781323 7.111739 6.347112 6.277303 26 C 4.673555 10.854077 8.464278 7.285616 7.183780 27 C 6.053024 12.037568 9.482542 8.628151 8.518950 28 C 6.759978 12.252733 9.339554 9.124278 9.031803 29 C 6.317320 11.321140 8.138496 8.403064 8.338329 30 C 5.010202 10.058583 6.934739 7.019874 6.970564 31 C 8.183625 13.566259 10.584543 10.549191 10.449732 32 H 8.269125 5.822409 5.497264 5.608040 6.161672 33 H 4.928363 6.020715 5.627690 2.725951 3.446899 34 H 4.728580 2.557036 4.538280 2.428516 1.998642 35 H 8.056408 2.592549 4.536864 6.105588 5.821880 36 H 3.755186 6.124135 2.241338 3.372079 3.647721 37 H 2.413326 9.148231 7.704550 5.181850 5.044637 38 H 4.381871 10.882519 8.845334 7.123892 7.009359 39 H 6.735597 12.890234 10.506433 9.406218 9.281643 40 H 7.153286 11.683402 8.272381 9.038555 8.986669 41 H 4.970871 9.393800 5.998688 6.600437 6.582900 42 H 4.912429 6.238979 2.387531 3.300849 4.071168 43 H 3.874850 6.722933 3.935097 2.527991 3.469301 6 7 8 9 10 6 N 0.000000 7 N 2.266444 0.000000 8 N 2.189977 1.351710 0.000000 9 N 7.997273 6.942934 6.022035 0.000000 10 N 15.543605 14.380911 13.522862 7.606639 0.000000 11 C 1.359685 1.320998 2.078381 8.012507 15.530688 12 C 1.321607 2.208851 1.346132 6.771397 14.282867 13 C 3.596501 2.434195 1.443069 4.660851 12.101469 14 C 4.352117 3.400063 2.485151 3.778365 11.377823 15 C 4.520622 3.331251 2.968358 4.662550 12.090670 16 C 4.492391 3.865946 3.567461 5.589741 12.940159 17 C 5.220033 4.505734 4.568861 6.632582 13.737524 18 C 5.941360 4.749336 5.076686 6.882279 13.728432 19 C 5.937402 4.301658 4.659603 6.180125 12.966285 20 C 5.255947 3.558108 3.631333 5.071954 12.161565 21 C 5.773210 4.616449 3.770426 2.379655 9.937248 22 C 6.726120 5.842747 4.837961 1.342454 8.903122 23 C 8.412221 7.952049 6.779649 2.305923 7.768966 24 C 8.840531 8.018030 6.981113 1.338702 6.856427 25 C 10.265524 9.332468 8.348102 2.439201 5.385272 26 C 11.238250 10.481232 9.416618 3.716748 4.829092 27 C 12.562340 11.710355 10.689128 4.859888 3.505361 28 C 12.990837 11.912255 11.005319 5.061497 2.592664 29 C 12.167574 10.922104 10.113879 4.220965 3.511169 30 C 10.798495 9.598193 8.762636 2.836302 4.831787 31 C 14.396136 13.266563 12.388893 6.459547 1.163051 32 H 2.150999 2.098465 3.120446 8.968922 16.459824 33 H 2.151934 3.234371 2.132260 6.543336 13.947971 34 H 4.296734 4.214866 3.681471 5.779158 13.145265 35 H 6.775937 5.650262 6.087046 7.810193 14.409037 36 H 6.292213 4.782547 4.189099 2.555112 9.739081 37 H 9.116222 8.841283 7.617841 3.343087 7.705877 38 H 11.065606 10.524266 9.376261 4.074341 5.626581 39 H 13.344938 12.604016 11.535315 5.821442 3.487748 40 H 12.681220 11.281538 10.577380 4.859522 3.497408 41 H 10.228021 8.871645 8.141624 2.478881 5.649880 42 H 4.209640 2.501871 2.054290 4.776488 11.990892 43 H 3.972322 3.227518 2.075155 4.534915 11.793230 11 12 13 14 15 11 C 0.000000 12 C 2.086995 0.000000 13 C 3.467111 2.517294 0.000000 14 C 4.329642 3.266197 1.550959 0.000000 15 C 4.208951 3.797512 2.571421 1.570919 0.000000 16 C 4.361094 3.985163 3.593857 2.563677 1.398284 17 C 4.881787 5.000479 4.744808 3.837849 2.399129 18 C 5.303017 5.772718 5.138698 4.373744 2.802857 19 C 5.149940 5.626669 4.479688 3.881860 2.433880 20 C 4.595058 4.702516 3.199238 2.606842 1.398058 21 C 5.682553 4.637073 2.491205 1.476284 2.439918 22 C 6.827690 5.495392 3.557925 2.565259 3.627952 23 C 8.788571 7.121879 5.605754 4.720158 5.848194 24 C 9.010036 7.566411 5.661130 4.787242 5.774814 25 C 10.379201 8.992862 6.983136 6.159541 7.054981 26 C 11.467568 9.940279 8.089048 7.287472 8.261570 27 C 12.740521 11.267167 9.328867 8.550576 9.461827 28 C 13.025834 11.724618 9.599784 8.839610 9.617868 29 C 12.086248 10.941498 8.695683 7.943349 8.610867 30 C 10.740839 9.572493 7.354705 6.569170 7.277638 31 C 14.402281 13.133128 10.973158 10.235072 10.973507 32 H 1.081498 3.131029 4.454733 5.288307 4.962718 33 H 3.147320 1.079885 2.843954 3.370992 4.188748 34 H 4.494507 3.745317 3.820381 2.782371 2.178336 35 H 6.096146 6.731577 6.214689 5.458564 3.888336 36 H 5.976193 5.255035 2.897235 2.194889 2.685539 37 H 9.602797 7.828367 6.513786 5.663637 6.807566 38 H 11.421620 9.758958 8.121458 7.328295 8.395714 39 H 13.594797 12.038724 10.201031 9.433570 10.390942 40 H 12.492433 11.495124 9.157413 8.441426 8.984928 41 H 10.057844 9.052149 6.736689 5.967179 6.546519 42 H 3.748188 3.332736 1.087134 2.181249 2.840874 43 H 4.098396 2.759413 1.091977 2.155399 3.503309 16 17 18 19 20 16 C 0.000000 17 C 1.386848 0.000000 18 C 2.433438 1.396727 0.000000 19 C 2.804040 2.397599 1.385516 0.000000 20 C 2.396257 2.724949 2.372562 1.370101 0.000000 21 C 3.553965 4.690444 4.997921 4.296172 3.018388 22 C 4.498657 5.670513 6.097533 5.508069 4.310291 23 C 6.430581 7.621689 8.228114 7.803656 6.672454 24 C 6.553872 7.640549 8.015324 7.418713 6.324873 25 C 7.865607 8.865222 9.121560 8.462655 7.444859 26 C 8.983772 10.020771 10.371769 9.782259 8.754258 27 C 10.214602 11.190296 11.451561 10.816904 9.844095 28 C 10.457416 11.332849 11.424212 10.694831 9.803330 29 C 9.521963 10.332458 10.308495 9.507943 8.659858 30 C 8.192676 9.058666 9.101560 8.320692 7.405799 31 C 11.819764 12.648593 12.679584 11.929481 11.089250 32 H 5.019299 5.283741 5.561100 5.477062 5.154817 33 H 4.312137 5.468113 6.383917 6.287421 5.279582 34 H 1.083160 2.131067 3.400106 3.886148 3.398134 35 H 3.397301 2.138926 1.090063 2.177814 3.379770 36 H 3.962198 4.882716 4.880723 3.938707 2.719241 37 H 7.283194 8.479016 9.165071 8.813427 7.698350 38 H 9.022300 10.126990 10.615523 10.115237 9.044633 39 H 11.092856 12.093212 12.415480 11.823418 10.838605 40 H 9.941464 10.655096 10.491472 9.625824 8.868774 41 H 7.532279 8.328832 8.257127 7.402908 6.529068 42 H 4.066137 5.031783 5.129966 4.222766 2.965978 43 H 4.457613 5.699960 6.177911 5.527100 4.211017 21 22 23 24 25 21 C 0.000000 22 C 1.381880 0.000000 23 C 3.787841 2.421904 0.000000 24 C 3.528106 2.223773 1.405972 0.000000 25 C 4.809296 3.607172 2.556078 1.471352 0.000000 26 C 6.023290 4.728568 3.018941 2.507070 1.402154 27 C 7.224508 5.987873 4.403959 3.776627 2.421695 28 C 7.421929 6.334016 5.216649 4.263776 2.792615 29 C 6.482994 5.555518 4.972885 3.758161 2.422311 30 C 5.116185 4.171313 3.798034 2.479597 1.402506 31 C 8.802455 7.748211 6.620784 5.693377 4.222238 32 H 6.615008 7.812858 9.831213 10.009707 11.360947 33 H 4.636704 5.244203 6.554530 7.171269 8.615376 34 H 3.869694 4.587973 6.221082 6.574766 7.949133 35 H 6.034614 7.092438 9.169739 8.927073 9.973818 36 H 1.084822 2.088997 4.456699 3.868731 4.930737 37 H 4.833421 3.484410 1.081571 2.241447 2.945125 38 H 6.202730 4.841449 2.713573 2.746426 2.168468 39 H 8.156680 6.874272 5.056050 4.651784 3.404673 40 H 6.966439 6.198420 5.917933 4.625745 3.405874 41 H 4.493135 3.788513 4.075446 2.672613 2.151216 42 H 2.701118 3.892626 6.090121 5.903690 7.101702 43 H 2.760271 3.467640 5.183832 5.358796 6.673054 26 27 28 29 30 26 C 0.000000 27 C 1.386299 0.000000 28 C 2.410239 1.401816 0.000000 29 C 2.794914 2.432276 1.402679 0.000000 30 C 2.419984 2.793034 2.408980 1.385142 0.000000 31 C 3.716368 2.450199 1.429623 2.451263 3.715478 32 H 12.480725 13.738509 13.976948 12.994074 11.661566 33 H 9.447843 10.801471 11.374211 10.701939 9.335482 34 H 8.951096 10.236327 10.619630 9.798726 8.450613 35 H 11.220815 12.256270 12.176781 11.043873 9.890030 36 H 6.254965 7.330517 7.322858 6.235694 4.935012 37 H 2.887066 4.219792 5.267476 5.309387 4.320667 38 H 1.083981 2.128963 3.385021 3.878764 3.410543 39 H 2.146914 1.083985 2.160151 3.414394 3.877010 40 H 3.879075 3.414316 2.160900 1.084172 2.147080 41 H 3.399494 3.876867 3.394566 2.144287 1.083880 42 H 8.293641 9.448300 9.569219 8.563018 7.275543 43 H 7.667600 8.920534 9.289968 8.495340 7.172058 31 32 33 34 35 31 C 0.000000 32 H 15.340499 0.000000 33 H 12.792297 4.163312 0.000000 34 H 12.008267 5.226234 3.848451 0.000000 35 H 13.390094 6.209078 7.365188 4.263332 0.000000 36 H 8.641207 6.816141 5.422345 4.514501 5.866877 37 H 6.598742 10.660231 7.154784 6.963703 10.090334 38 H 4.577172 12.463339 9.163592 8.860613 11.492407 39 H 2.674761 14.611565 11.506839 11.045847 13.221830 40 H 2.675912 13.351448 11.341826 10.318893 11.169531 41 H 4.592597 10.932943 8.927598 7.905811 9.031261 42 H 10.893624 4.591124 3.826644 4.526983 6.170394 43 H 10.664394 5.125832 2.750267 4.502675 7.261257 36 37 38 39 40 36 H 0.000000 37 H 5.534911 0.000000 38 H 6.606167 2.216761 0.000000 39 H 8.328901 4.659969 2.449629 0.000000 40 H 6.562260 6.333855 4.962893 4.309788 0.000000 41 H 4.133178 4.807157 4.305608 4.960850 2.475450 42 H 2.680579 7.062113 8.455532 10.373712 8.909640 43 H 3.304193 6.010951 7.618669 9.733742 9.035877 41 42 43 41 H 0.000000 42 H 6.551713 0.000000 43 H 6.677494 1.779451 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3144654 0.0583148 0.0551279 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.3246631425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-45602.chk" B after Tr= 0.030359 -0.006873 0.002198 Rot= 0.999999 -0.000011 -0.000245 -0.001481 Ang= -0.17 deg. B after Tr= 0.015023 -0.017964 0.008733 Rot= 1.000000 0.000587 -0.000376 -0.000535 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2877 2736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1995 737. Error on total polarization charges = 0.00985 SCF Done: E(RAPF) = -1753.54620371 A.U. after 13 cycles NFock= 13 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 -0.000556210 -0.000962074 -0.000668882 2 9 0.000452561 0.000861828 0.000679835 3 9 0.000622784 -0.001569464 0.001417870 4 8 0.001284717 -0.001287866 -0.000546888 5 1 -0.001503266 0.000209297 -0.000618073 6 7 -0.000675955 0.001231904 0.001123209 7 7 -0.000706441 -0.001312972 -0.000716957 8 7 -0.000238943 0.000630685 0.002549449 9 7 -0.000363878 -0.000583621 0.000671237 10 7 0.000178869 0.000027108 -0.000661963 11 6 0.001029795 0.000584820 -0.001686081 12 6 0.000342611 -0.000511080 -0.000602337 13 6 -0.000247705 -0.000240776 -0.001124944 14 6 -0.000036896 0.001916119 -0.001167133 15 6 0.000540101 0.000048045 0.001080427 16 6 -0.000573459 -0.000100893 0.000524859 17 6 -0.000428526 -0.000213606 -0.000606689 18 6 -0.000029372 0.000240485 -0.000202331 19 6 -0.000793175 -0.002027085 -0.000420419 20 6 0.001197600 -0.000125433 -0.000224981 21 6 -0.000048937 0.000855197 0.000591644 22 6 0.000911107 0.001193481 -0.000279785 23 6 0.000626044 0.000120777 0.001415184 24 6 -0.000582409 0.000186740 -0.000603352 25 6 0.000097223 -0.000400350 -0.000234096 26 6 -0.000145400 0.000834036 0.000129481 27 6 0.000131192 0.000304457 -0.000703605 28 6 -0.000092498 0.000530891 0.000244399 29 6 0.000160254 -0.000992361 -0.000196019 30 6 -0.000000861 0.000029522 0.000134060 31 6 -0.000284867 -0.000231555 0.001072002 32 1 0.000085811 0.000082620 -0.000291464 33 1 -0.000122748 -0.000261233 0.000034810 34 1 0.000283540 -0.000116847 -0.000490620 35 1 0.000009964 0.000074790 -0.000025861 36 1 -0.000230534 0.000554139 -0.000338585 37 1 -0.000101141 0.000076046 0.000283724 38 1 0.000115223 -0.000313022 -0.000149704 39 1 -0.000064048 0.000029197 0.000319433 40 1 -0.000069165 0.000163544 0.000233343 41 1 0.000106078 -0.000095614 -0.000303653 42 1 -0.000259281 0.000797967 -0.000169943 43 1 -0.000019761 -0.000237843 0.000529402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549449 RMS 0.000696607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004355864 RMS 0.000732823 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= -3.83D-04 DEPred=-9.50D-04 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.89D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00867 0.01120 0.01134 0.01174 Eigenvalues --- 0.01412 0.01502 0.01551 0.01592 0.01689 Eigenvalues --- 0.01691 0.01728 0.01785 0.01819 0.01948 Eigenvalues --- 0.02032 0.02067 0.02067 0.02086 0.02129 Eigenvalues --- 0.02136 0.02171 0.02171 0.02174 0.02201 Eigenvalues --- 0.02203 0.02206 0.02213 0.02251 0.02261 Eigenvalues --- 0.02280 0.02313 0.02445 0.02460 0.02511 Eigenvalues --- 0.02548 0.03237 0.04383 0.05483 0.06695 Eigenvalues --- 0.07248 0.07458 0.09442 0.11237 0.12829 Eigenvalues --- 0.15987 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16010 0.16141 Eigenvalues --- 0.16290 0.17102 0.19401 0.22002 0.22123 Eigenvalues --- 0.22200 0.22983 0.23474 0.23597 0.23692 Eigenvalues --- 0.23863 0.24084 0.24676 0.24970 0.24973 Eigenvalues --- 0.24989 0.24997 0.24999 0.25000 0.25318 Eigenvalues --- 0.26284 0.26931 0.27643 0.28056 0.34263 Eigenvalues --- 0.34344 0.34949 0.34954 0.35092 0.35291 Eigenvalues --- 0.35350 0.35366 0.35430 0.35506 0.35525 Eigenvalues --- 0.35632 0.35786 0.35798 0.35893 0.38727 Eigenvalues --- 0.39759 0.40988 0.41577 0.42225 0.42360 Eigenvalues --- 0.43641 0.44084 0.44921 0.45358 0.45632 Eigenvalues --- 0.46555 0.46599 0.46636 0.47295 0.48170 Eigenvalues --- 0.48256 0.50237 0.51521 0.52086 0.52231 Eigenvalues --- 0.53715 0.53877 0.54304 0.55528 0.57311 Eigenvalues --- 0.59407 0.63166 1.26337 RFO step: Lambda=-2.31264789D-04 EMin= 2.30677356D-03 Quartic linear search produced a step of -0.29792. Iteration 1 RMS(Cart)= 0.03230425 RMS(Int)= 0.00018934 Iteration 2 RMS(Cart)= 0.00035778 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34500 0.00114 0.00319 -0.00076 0.00243 3.34743 R2 3.17861 0.00128 0.00562 -0.00307 0.00255 3.18116 R3 2.55087 -0.00114 -0.00312 0.00187 -0.00124 2.54962 R4 2.59460 0.00043 -0.00560 0.00662 0.00103 2.59563 R5 1.82485 0.00145 0.00105 0.00090 0.00195 1.82680 R6 2.65704 0.00117 0.00337 -0.00243 0.00094 2.65798 R7 2.56943 -0.00037 0.00006 -0.00064 -0.00058 2.56886 R8 2.49747 0.00012 -0.00063 -0.00002 -0.00064 2.49683 R9 2.55436 0.00096 0.00108 -0.00055 0.00053 2.55489 R10 2.49632 0.00002 -0.00032 0.00033 0.00001 2.49633 R11 2.54382 0.00037 0.00083 0.00009 0.00093 2.54475 R12 2.72700 -0.00057 -0.00117 0.00014 -0.00103 2.72598 R13 2.53687 0.00025 -0.00224 0.00285 0.00062 2.53749 R14 2.52978 -0.00055 0.00233 -0.00299 -0.00067 2.52911 R15 2.19785 -0.00064 -0.00013 -0.00026 -0.00038 2.19746 R16 2.04373 0.00031 0.00027 0.00014 0.00041 2.04414 R17 2.04069 0.00025 0.00028 0.00019 0.00047 2.04116 R18 2.93089 -0.00061 -0.00175 0.00089 -0.00086 2.93003 R19 2.05439 0.00068 0.00061 0.00059 0.00120 2.05558 R20 2.06354 0.00046 0.00045 0.00065 0.00110 2.06464 R21 2.96861 -0.00333 0.00056 -0.00858 -0.00802 2.96059 R22 2.78977 0.00139 -0.00054 0.00318 0.00264 2.79241 R23 2.64237 0.00032 -0.00029 0.00101 0.00075 2.64312 R24 2.64195 -0.00313 -0.00044 -0.00386 -0.00430 2.63765 R25 2.62076 0.00040 0.00052 0.00008 0.00063 2.62139 R26 2.04688 0.00012 0.00021 0.00003 0.00024 2.04711 R27 2.63943 -0.00031 0.00214 -0.00326 -0.00111 2.63832 R28 2.61825 -0.00046 -0.00529 0.00492 -0.00039 2.61785 R29 2.05992 0.00004 -0.00046 0.00057 0.00011 2.06003 R30 2.58912 -0.00012 -0.00290 0.00298 0.00006 2.58917 R31 2.61137 0.00060 0.00176 -0.00094 0.00082 2.61219 R32 2.05002 0.00050 0.00016 0.00054 0.00069 2.05071 R33 2.65690 -0.00038 -0.00402 0.00362 -0.00040 2.65650 R34 2.04387 0.00011 -0.00006 0.00032 0.00026 2.04414 R35 2.78045 -0.00017 0.00019 -0.00051 -0.00032 2.78013 R36 2.64969 -0.00033 -0.00006 -0.00051 -0.00057 2.64911 R37 2.65035 -0.00023 0.00024 -0.00087 -0.00063 2.64972 R38 2.61973 0.00004 -0.00047 0.00076 0.00029 2.62002 R39 2.04843 0.00034 0.00044 0.00029 0.00073 2.04915 R40 2.64905 -0.00024 0.00032 -0.00093 -0.00062 2.64843 R41 2.04844 0.00023 0.00028 0.00021 0.00049 2.04893 R42 2.65068 -0.00023 -0.00011 -0.00034 -0.00045 2.65023 R43 2.70160 0.00033 -0.00014 0.00089 0.00075 2.70235 R44 2.61754 0.00019 -0.00019 0.00073 0.00055 2.61808 R45 2.04879 0.00021 0.00032 0.00008 0.00041 2.04919 R46 2.04824 0.00018 0.00010 0.00034 0.00044 2.04867 A1 1.55452 0.00006 -0.00118 0.00217 0.00098 1.55550 A2 1.91361 -0.00086 -0.00289 -0.00164 -0.00453 1.90908 A3 1.78392 0.00138 0.00231 -0.00058 0.00173 1.78565 A4 1.78167 0.00141 0.00257 -0.00065 0.00191 1.78358 A5 1.91845 -0.00104 -0.00179 0.00025 -0.00154 1.91691 A6 2.11378 0.00014 -0.00051 -0.00002 -0.00052 2.11326 A7 2.25057 0.00090 0.00221 -0.00025 0.00197 2.25254 A8 1.95609 0.00077 -0.00005 0.00250 0.00244 1.95854 A9 2.01477 -0.00150 -0.00278 0.00085 -0.00195 2.01282 A10 2.14945 0.00070 0.00118 -0.00034 0.00084 2.15029 A11 2.11891 0.00080 0.00162 -0.00045 0.00116 2.12007 A12 1.92595 -0.00025 -0.00031 0.00016 -0.00015 1.92580 A13 2.21667 0.00003 0.00030 -0.00107 -0.00076 2.21590 A14 2.14056 0.00022 0.00001 0.00091 0.00092 2.14148 A15 1.95747 0.00025 0.00105 0.00013 0.00118 1.95865 A16 1.88034 -0.00019 -0.00059 -0.00230 -0.00290 1.87744 A17 1.90420 0.00030 0.00181 0.00149 0.00330 1.90751 A18 1.92528 -0.00041 -0.00117 -0.00255 -0.00372 1.92156 A19 1.88531 -0.00016 -0.00094 0.00152 0.00058 1.88589 A20 1.91097 0.00021 -0.00014 0.00181 0.00168 1.91265 A21 1.83231 0.00041 0.00083 0.00347 0.00432 1.83663 A22 1.95482 -0.00008 -0.00176 0.00153 -0.00022 1.95460 A23 1.95398 0.00113 0.00217 0.00520 0.00739 1.96137 A24 1.93570 -0.00052 -0.00286 -0.00230 -0.00518 1.93053 A25 1.93267 -0.00033 0.00297 -0.00454 -0.00160 1.93107 A26 1.85623 -0.00060 -0.00134 -0.00342 -0.00479 1.85144 A27 2.08205 0.00326 0.00194 0.00535 0.00728 2.08933 A28 2.14159 -0.00436 -0.00537 -0.00399 -0.00937 2.13222 A29 2.05855 0.00110 0.00322 -0.00138 0.00187 2.06042 A30 2.07605 -0.00076 0.00176 -0.00335 -0.00153 2.07452 A31 2.13379 0.00056 -0.00140 0.00318 0.00177 2.13556 A32 2.07250 0.00019 -0.00063 0.00009 -0.00056 2.07194 A33 2.06278 0.00045 0.00120 -0.00012 0.00106 2.06383 A34 2.09167 -0.00034 0.00041 -0.00184 -0.00145 2.09022 A35 2.12762 -0.00010 -0.00161 0.00184 0.00027 2.12788 A36 2.07741 -0.00042 -0.00717 0.00657 -0.00060 2.07681 A37 2.06186 0.00027 0.00416 -0.00375 0.00042 2.06227 A38 2.14275 0.00015 0.00286 -0.00279 0.00008 2.14284 A39 2.07441 0.00064 0.01483 -0.01379 0.00098 2.07539 A40 2.05435 -0.00250 0.00374 -0.00914 -0.00540 2.04896 A41 2.07935 0.00297 0.00775 -0.00098 0.00678 2.08613 A42 2.14848 -0.00045 -0.01146 0.01042 -0.00108 2.14740 A43 2.22769 0.00226 0.00194 0.00346 0.00539 2.23308 A44 2.04454 -0.00146 0.00000 -0.00405 -0.00405 2.04049 A45 2.01096 -0.00080 -0.00194 0.00060 -0.00135 2.00961 A46 1.96856 -0.00080 0.00027 -0.00292 -0.00266 1.96590 A47 2.18851 0.00155 0.00027 0.00344 0.00371 2.19222 A48 2.12450 -0.00074 -0.00049 -0.00028 -0.00077 2.12373 A49 1.95079 -0.00028 -0.00060 -0.00039 -0.00100 1.94979 A50 2.09624 0.00044 0.00038 0.00154 0.00193 2.09816 A51 2.23615 -0.00016 0.00018 -0.00115 -0.00097 2.23519 A52 1.99471 0.00026 0.00155 -0.00127 0.00027 1.99498 A53 2.10115 -0.00036 -0.00226 0.00159 -0.00067 2.10048 A54 2.18722 0.00011 0.00073 -0.00028 0.00046 2.18768 A55 2.12017 0.00045 0.00046 0.00120 0.00166 2.12184 A56 2.08127 -0.00019 0.00028 -0.00097 -0.00069 2.08058 A57 2.08174 -0.00027 -0.00074 -0.00023 -0.00097 2.08077 A58 2.10421 0.00019 0.00048 0.00015 0.00064 2.10484 A59 2.11015 -0.00021 -0.00083 -0.00011 -0.00094 2.10922 A60 2.06881 0.00003 0.00035 -0.00005 0.00030 2.06911 A61 2.08817 0.00026 0.00046 0.00037 0.00084 2.08901 A62 2.09811 0.00011 0.00032 0.00052 0.00085 2.09896 A63 2.09690 -0.00037 -0.00079 -0.00090 -0.00169 2.09522 A64 2.09942 -0.00054 -0.00105 -0.00079 -0.00184 2.09757 A65 2.09166 0.00010 0.00025 0.00023 0.00048 2.09214 A66 2.09211 0.00044 0.00080 0.00056 0.00136 2.09347 A67 2.08673 0.00038 0.00073 0.00067 0.00139 2.08812 A68 2.09660 -0.00040 -0.00084 -0.00095 -0.00179 2.09481 A69 2.09985 0.00002 0.00011 0.00029 0.00040 2.10025 A70 2.10611 -0.00002 0.00012 -0.00018 -0.00005 2.10605 A71 2.08144 -0.00028 -0.00101 -0.00039 -0.00140 2.08004 A72 2.09564 0.00030 0.00089 0.00056 0.00145 2.09709 A73 3.13571 0.00055 0.00290 0.01560 0.01850 3.15422 A74 3.14081 0.00004 0.00024 0.00098 0.00122 3.14203 D1 0.00317 -0.00040 -0.00455 -0.00781 -0.01235 -0.00919 D2 3.08422 -0.00026 -0.00356 -0.00336 -0.00692 3.07730 D3 -0.00967 0.00044 0.00489 0.00835 0.01325 0.00357 D4 3.13321 0.00008 -0.00024 0.00302 0.00278 3.13600 D5 -2.91514 0.00064 0.00146 0.01445 0.01592 -2.89922 D6 -0.81312 0.00022 -0.00243 0.01467 0.01224 -0.80088 D7 1.27014 0.00017 -0.00387 0.01494 0.01107 1.28121 D8 0.00608 -0.00029 -0.00174 -0.00469 -0.00644 -0.00036 D9 3.13629 0.00001 -0.00030 0.00124 0.00093 3.13722 D10 -0.00531 0.00010 0.00034 0.00141 0.00175 -0.00355 D11 3.14073 0.00002 -0.00033 0.00012 -0.00021 3.14052 D12 0.00056 -0.00026 -0.00197 -0.00456 -0.00653 -0.00597 D13 -3.11370 -0.00018 0.00055 -0.00397 -0.00341 -3.11711 D14 -0.00421 0.00035 0.00233 0.00581 0.00815 0.00394 D15 -3.13463 0.00005 0.00092 -0.00000 0.00092 -3.13371 D16 0.00321 0.00010 0.00105 0.00204 0.00309 0.00630 D17 3.14059 0.00017 0.00168 0.00326 0.00494 -3.13765 D18 3.11472 -0.00001 -0.00181 0.00139 -0.00041 3.11431 D19 -0.03109 0.00006 -0.00117 0.00261 0.00144 -0.02964 D20 1.79050 -0.00035 -0.00142 -0.00716 -0.00858 1.78192 D21 -0.33149 0.00013 -0.00022 -0.00251 -0.00272 -0.33421 D22 -2.40463 -0.00019 -0.00072 -0.00418 -0.00490 -2.40953 D23 -1.31805 -0.00022 0.00173 -0.00645 -0.00472 -1.32277 D24 2.84315 0.00026 0.00293 -0.00180 0.00113 2.84428 D25 0.77001 -0.00006 0.00243 -0.00348 -0.00105 0.76896 D26 0.00461 0.00024 0.00285 0.00497 0.00781 0.01242 D27 -3.07897 0.00002 0.00188 0.00056 0.00244 -3.07652 D28 -0.01228 0.00009 0.00094 0.00151 0.00245 -0.00983 D29 -3.13931 -0.00005 -0.00107 -0.00107 -0.00215 -3.14146 D30 1.13362 -0.00022 0.00157 0.00846 0.01004 1.14366 D31 -0.98101 -0.00009 0.00472 0.00577 0.01050 -0.97051 D32 -3.03759 0.00120 0.00633 0.01433 0.02066 -3.01694 D33 -3.05354 -0.00057 0.00072 0.00388 0.00460 -3.04893 D34 1.11502 -0.00044 0.00387 0.00119 0.00507 1.12009 D35 -0.94156 0.00085 0.00548 0.00975 0.01522 -0.92634 D36 -0.96545 -0.00064 -0.00070 0.00552 0.00482 -0.96063 D37 -3.08008 -0.00052 0.00245 0.00283 0.00528 -3.07479 D38 1.14653 0.00077 0.00406 0.01139 0.01544 1.16197 D39 -0.04976 0.00023 0.01450 0.00386 0.01836 -0.03140 D40 3.14070 0.00031 0.01898 0.00439 0.02338 -3.11911 D41 1.99103 0.00035 0.01261 0.00768 0.02027 2.01130 D42 -1.10170 0.00043 0.01709 0.00820 0.02529 -1.07641 D43 -2.18959 -0.00072 0.01377 -0.00122 0.01254 -2.17705 D44 1.00087 -0.00064 0.01825 -0.00070 0.01756 1.01843 D45 0.10529 0.00046 0.00607 0.00526 0.01133 0.11661 D46 -3.03685 0.00051 0.00706 0.00796 0.01501 -3.02184 D47 -1.93301 -0.00054 0.00169 0.00059 0.00229 -1.93072 D48 1.20804 -0.00049 0.00268 0.00329 0.00598 1.21402 D49 2.24565 0.00065 0.00431 0.00803 0.01233 2.25799 D50 -0.89649 0.00070 0.00530 0.01073 0.01602 -0.88047 D51 -3.11530 0.00016 0.00147 0.00267 0.00416 -3.11113 D52 -0.01830 -0.00011 -0.00454 0.00085 -0.00369 -0.02199 D53 -0.02025 -0.00007 -0.00311 0.00209 -0.00097 -0.02122 D54 3.07675 -0.00034 -0.00912 0.00026 -0.00882 3.06793 D55 0.06727 -0.00040 -0.00109 -0.00935 -0.01041 0.05686 D56 -3.12293 0.00008 0.00007 -0.00217 -0.00208 -3.12502 D57 -3.02609 -0.00038 0.00338 -0.00901 -0.00562 -3.03171 D58 0.06690 0.00010 0.00453 -0.00184 0.00270 0.06960 D59 3.13761 0.00000 -0.00140 0.00410 0.00271 3.14033 D60 -0.05499 0.00001 -0.00122 0.00114 -0.00004 -0.05504 D61 0.03903 0.00025 0.00442 0.00578 0.01022 0.04925 D62 3.12961 0.00026 0.00461 0.00282 0.00746 3.13707 D63 -3.10723 -0.00002 0.00341 -0.00684 -0.00341 -3.11064 D64 0.08480 0.00001 0.00618 -0.00741 -0.00121 0.08359 D65 0.08620 -0.00004 0.00320 -0.00388 -0.00068 0.08552 D66 -3.00496 -0.00002 0.00597 -0.00445 0.00151 -3.00344 D67 -0.03981 0.00006 -0.00159 0.00389 0.00230 -0.03750 D68 3.04888 0.00003 -0.00447 0.00448 0.00002 3.04890 D69 3.05595 0.00025 -0.00116 0.00591 0.00479 3.06073 D70 -0.03638 -0.00009 -0.00222 -0.00115 -0.00338 -0.03976 D71 0.08015 0.00002 -0.00029 0.00063 0.00035 0.08049 D72 -3.12707 0.00018 0.00081 0.00538 0.00620 -3.12087 D73 -3.06091 -0.00003 -0.00126 -0.00202 -0.00328 -3.06419 D74 0.01506 0.00013 -0.00016 0.00273 0.00257 0.01763 D75 0.01478 -0.00041 -0.00449 -0.00761 -0.01209 0.00269 D76 3.14098 -0.00026 -0.00238 -0.00486 -0.00724 3.13374 D77 -3.12823 -0.00002 0.00114 -0.00175 -0.00061 -3.12884 D78 -0.00203 0.00013 0.00325 0.00100 0.00424 0.00221 D79 -3.05879 0.00007 0.00341 -0.00152 0.00189 -3.05689 D80 0.08239 0.00006 0.00331 -0.00186 0.00145 0.08384 D81 0.09907 -0.00009 0.00116 -0.00440 -0.00324 0.09584 D82 -3.04294 -0.00010 0.00106 -0.00474 -0.00368 -3.04661 D83 -3.13960 0.00001 0.00030 -0.00005 0.00024 -3.13936 D84 0.00828 0.00002 0.00074 -0.00010 0.00064 0.00892 D85 0.00241 0.00002 0.00040 0.00029 0.00068 0.00309 D86 -3.13290 0.00003 0.00084 0.00024 0.00108 -3.13182 D87 3.13994 -0.00001 -0.00022 -0.00012 -0.00033 3.13960 D88 -0.00007 -0.00001 -0.00044 0.00014 -0.00030 -0.00037 D89 -0.00206 -0.00002 -0.00031 -0.00045 -0.00076 -0.00282 D90 3.14112 -0.00002 -0.00053 -0.00019 -0.00073 3.14039 D91 -0.00109 -0.00000 -0.00016 0.00010 -0.00006 -0.00115 D92 -3.14063 -0.00000 0.00005 0.00001 0.00005 -3.14057 D93 3.13436 -0.00001 -0.00060 0.00015 -0.00045 3.13391 D94 -0.00517 -0.00001 -0.00039 0.00005 -0.00034 -0.00552 D95 -0.00059 -0.00001 -0.00016 -0.00034 -0.00050 -0.00109 D96 -3.14147 -0.00001 -0.00006 -0.00021 -0.00028 3.14144 D97 3.13894 -0.00002 -0.00037 -0.00024 -0.00061 3.13834 D98 -0.00193 -0.00001 -0.00027 -0.00011 -0.00038 -0.00231 D99 0.00093 0.00001 0.00024 0.00018 0.00042 0.00135 D100 -3.14154 0.00001 0.00018 0.00019 0.00037 -3.14117 D101 -3.14138 0.00001 0.00014 0.00005 0.00020 -3.14118 D102 -0.00066 0.00001 0.00008 0.00006 0.00015 -0.00052 D103 0.00041 0.00000 -0.00000 0.00022 0.00021 0.00062 D104 3.14040 0.00000 0.00022 -0.00004 0.00018 3.14058 D105 -3.14030 0.00001 0.00006 0.00021 0.00027 -3.14004 D106 -0.00031 0.00001 0.00028 -0.00005 0.00023 -0.00008 Item Value Threshold Converged? Maximum Force 0.004356 0.000002 NO RMS Force 0.000733 0.000001 NO Maximum Displacement 0.139472 0.000006 NO RMS Displacement 0.032302 0.000004 NO Predicted change in Energy=-1.965925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183582 5.344476 7.728877 2 9 0 -0.350817 7.445332 1.438776 3 9 0 2.962247 10.155310 4.801356 4 8 0 2.695342 5.921141 5.026208 5 1 0 1.748168 5.733101 4.981361 6 7 0 5.189095 6.083534 1.639785 7 7 0 4.923169 8.144998 2.539196 8 7 0 4.744448 7.188326 3.477657 9 7 0 1.866799 7.718426 8.746682 10 7 0 -0.083644 9.167876 15.951122 11 6 0 5.189337 7.430990 1.460126 12 6 0 4.901629 5.970685 2.924454 13 6 0 4.397191 7.532167 4.834885 14 6 0 2.891113 7.310192 5.129033 15 6 0 2.006926 8.104403 4.108288 16 6 0 1.184697 7.409149 3.215616 17 6 0 0.436942 8.128524 2.294948 18 6 0 0.432547 9.524543 2.277117 19 6 0 1.274888 10.209687 3.137419 20 6 0 2.053557 9.495944 4.010062 21 6 0 2.539388 7.830410 6.466645 22 6 0 2.187080 7.110633 7.592961 23 6 0 1.762206 5.496013 9.351624 24 6 0 1.635078 6.843250 9.732355 25 6 0 1.268887 7.316976 11.076180 26 6 0 1.118566 6.430114 12.151385 27 6 0 0.770298 6.898353 13.409049 28 6 0 0.568094 8.270932 13.607315 29 6 0 0.718462 9.167291 12.539249 30 6 0 1.066416 8.688395 11.286650 31 6 0 0.208603 8.758048 14.902862 32 1 0 5.394821 7.901599 0.508073 33 1 0 4.800243 5.055647 3.489355 34 1 0 1.146431 6.326965 3.185276 35 1 0 -0.274200 10.028399 1.617567 36 1 0 2.552695 8.908060 6.593636 37 1 0 1.615450 4.614135 9.960598 38 1 0 1.277604 5.365496 12.020456 39 1 0 0.656417 6.207648 14.237027 40 1 0 0.561772 10.228840 12.695630 41 1 0 1.183947 9.373766 10.454934 42 1 0 4.657354 8.577555 4.985599 43 1 0 4.972174 6.908671 5.523604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.099446 0.000000 3 F 5.685141 5.443099 0.000000 4 O 2.810491 4.946909 4.248528 0.000000 5 H 2.808818 4.459527 4.589371 0.966700 0.000000 6 N 6.830545 5.708374 5.615491 4.208686 4.809253 7 N 6.502388 5.432806 3.606097 4.011731 4.675687 8 N 5.294401 5.494071 3.705592 2.864019 3.654654 9 N 2.602291 7.641851 4.764872 4.214101 4.258313 10 N 9.346873 14.616659 11.600421 11.731062 11.639969 11 C 7.258466 5.540214 4.852388 4.606147 5.208029 12 C 5.555394 5.654203 4.979463 3.047545 3.772484 13 C 4.249853 5.838209 2.990162 2.351234 3.205530 14 C 3.335240 4.913895 2.864809 1.406543 1.953291 15 C 4.555993 3.622102 2.366264 2.466399 2.540135 16 C 5.062624 2.348675 3.635335 2.788271 2.498898 17 C 6.350532 1.349202 4.094766 4.175247 3.830690 18 C 7.089483 2.374783 3.628917 5.065792 4.839300 19 C 6.751110 3.629045 2.370406 4.896615 4.864560 20 C 5.575050 4.074008 1.373546 3.771427 3.898163 21 C 2.810640 5.812145 2.890875 2.396766 2.689015 22 C 1.771383 6.665354 4.202857 2.874273 2.985079 23 C 1.683399 8.418900 6.622242 4.445301 4.376712 24 C 2.561466 8.549253 6.086531 4.911442 4.880283 25 C 3.991474 9.773406 7.092040 6.370659 6.315472 26 C 4.676693 10.860467 8.443884 7.315288 7.231285 27 C 6.056094 12.035096 9.460697 8.656372 8.563876 28 C 6.762396 12.231082 9.318142 9.147793 9.068641 29 C 6.316659 11.284015 8.117003 8.419700 8.365144 30 C 5.008753 10.026683 6.914120 7.035925 6.996801 31 C 8.186519 13.539490 10.562922 10.572617 10.486027 32 H 8.306079 5.838386 5.424842 5.623428 6.165288 33 H 4.990379 6.037292 5.577288 2.746198 3.464129 34 H 4.762906 2.557882 4.534879 2.439846 1.985115 35 H 8.082570 2.590381 4.541719 6.107911 5.818476 36 H 3.758211 6.094468 2.221628 3.376221 3.650625 37 H 2.415937 9.192569 7.690010 5.217531 5.105144 38 H 4.386216 10.906393 8.825856 7.158088 7.064377 39 H 6.740424 12.897348 10.484883 9.438140 9.331906 40 H 7.152337 11.631745 8.251500 9.051433 9.007172 41 H 4.966472 9.346949 5.977969 6.608783 6.597939 42 H 4.908964 6.240486 2.323068 3.302678 4.068699 43 H 3.884094 6.731127 3.886144 2.531124 3.474221 6 7 8 9 10 6 N 0.000000 7 N 2.264793 0.000000 8 N 2.189988 1.351988 0.000000 9 N 8.013645 6.932261 6.026980 0.000000 10 N 15.560505 14.352499 13.520962 7.603229 0.000000 11 C 1.359380 1.321002 2.080203 8.013474 15.518056 12 C 1.321266 2.208285 1.346622 6.794346 14.309755 13 C 3.596430 2.433598 1.442525 4.662589 12.096453 14 C 4.354338 3.396087 2.485305 3.781965 11.376194 15 C 4.505953 3.311822 2.954812 4.656535 12.072870 16 C 4.502855 3.869779 3.576207 5.581541 12.918782 17 C 5.214804 4.492901 4.564798 6.620993 13.705560 18 C 5.905208 4.705052 5.048930 6.868363 13.688393 19 C 5.881247 4.234474 4.613267 6.166082 12.927566 20 C 5.205224 3.496166 3.584613 5.062610 12.135245 21 C 5.776772 4.605022 3.769430 2.379808 9.930983 22 C 6.745912 5.839233 4.845812 1.342782 8.902095 23 C 8.459386 7.963541 6.801557 2.305648 7.774517 24 C 8.871183 8.015461 6.993461 1.338349 6.857912 25 C 10.292471 9.323062 8.356651 2.438283 5.387043 26 C 11.277547 10.479027 9.431620 3.716397 4.835147 27 C 12.597828 11.702742 10.700958 4.859270 3.513131 28 C 13.013844 11.894780 11.010174 5.061389 2.592817 29 C 12.177620 10.896133 10.111247 4.219177 3.504890 30 C 10.809430 9.575373 8.761192 2.834236 4.828027 31 C 14.417612 13.246252 12.392466 6.459798 1.162848 32 H 2.151385 2.099324 3.122527 8.964105 16.434866 33 H 2.151434 3.234502 2.133441 6.582930 14.002086 34 H 4.334851 4.241039 3.711220 5.777917 13.135855 35 H 6.738698 5.604395 6.059107 7.793852 14.360628 36 H 6.282451 4.758139 4.179783 2.553682 9.725243 37 H 9.174203 8.859187 7.644972 3.342662 7.714264 38 H 11.116369 10.531384 9.397931 4.074435 5.635710 39 H 13.388468 12.601497 11.551526 5.821629 3.499823 40 H 12.681774 11.247992 10.569320 4.857928 3.484313 41 H 10.226128 8.840281 8.132386 2.474786 5.644224 42 H 4.206823 2.498530 2.052177 4.761412 11.961114 43 H 3.976425 3.230727 2.077490 4.548328 11.806712 11 12 13 14 15 11 C 0.000000 12 C 2.087946 0.000000 13 C 3.467957 2.518418 0.000000 14 C 4.330970 3.270569 1.550506 0.000000 15 C 4.194518 3.785963 2.562960 1.566677 0.000000 16 C 4.372569 3.996191 3.599623 2.565699 1.398679 17 C 4.875319 4.998597 4.742414 3.837272 2.398673 18 C 5.260940 5.746446 5.121537 4.368217 2.801545 19 C 5.085016 5.582808 4.449639 3.871147 2.431191 20 C 4.538648 4.660206 3.166919 2.594438 1.395783 21 C 5.678643 4.646060 2.490587 1.477682 2.433195 22 C 6.835776 5.519350 3.559392 2.570297 3.628083 23 C 8.818452 7.168669 5.611595 4.732436 5.861413 24 C 9.022636 7.601266 5.664723 4.794395 5.775717 25 C 10.385154 9.025517 6.984723 6.164432 7.050977 26 C 11.483725 9.982931 8.092904 7.295882 8.263404 27 C 12.751014 11.307308 9.331258 8.557227 9.459809 28 C 13.023655 11.755603 9.600172 8.843117 9.608824 29 C 12.072714 10.961819 8.692751 7.942326 8.594823 30 C 10.730336 9.592765 7.352292 6.568501 7.263229 31 C 14.397081 13.163440 10.973205 10.238158 10.962849 32 H 1.081713 3.132182 4.455676 5.288817 4.947778 33 H 3.148240 1.080133 2.847113 3.378801 4.180982 34 H 4.532118 3.781068 3.839422 2.790849 2.179836 35 H 6.051575 6.705386 6.197113 5.453279 3.887028 36 H 5.957058 5.254385 2.896283 2.193803 2.668461 37 H 9.641854 7.883307 6.521191 5.678033 6.825303 38 H 11.449387 9.810049 8.127651 7.340093 8.404518 39 H 13.612241 12.085210 10.205293 9.442723 10.392926 40 H 12.469116 11.508351 9.152803 8.437875 8.963490 41 H 10.036140 9.061471 6.730630 5.961374 6.524454 42 H 3.745208 3.332231 1.087767 2.178622 2.831664 43 H 4.102661 2.764123 1.092559 2.155858 3.496511 16 17 18 19 20 16 C 0.000000 17 C 1.387180 0.000000 18 C 2.433393 1.396139 0.000000 19 C 2.803082 2.396487 1.385309 0.000000 20 C 2.395992 2.724867 2.373097 1.370131 0.000000 21 C 3.547088 4.681048 4.986082 4.282950 3.007463 22 C 4.500559 5.671687 6.096191 5.503461 4.306356 23 C 6.453231 7.647426 8.248981 7.814892 6.679567 24 C 6.556749 7.642152 8.013487 7.413218 6.321118 25 C 7.861555 8.857809 9.110232 8.449363 7.435969 26 C 8.989486 10.024898 10.370501 9.775540 8.749552 27 C 10.214633 11.186944 11.442503 10.803977 9.835405 28 C 10.445587 11.314024 11.400145 10.671319 9.788489 29 C 9.499399 10.300680 10.272329 9.475790 8.639301 30 C 8.172640 9.031080 9.070426 8.292632 7.387510 31 C 11.805253 12.625686 12.650973 11.902515 11.072553 32 H 5.029756 5.274939 5.512497 5.405052 5.096069 33 H 4.322740 5.468782 6.365322 6.254288 5.247063 34 H 1.083285 2.131120 3.399836 3.885141 3.397879 35 H 3.397442 2.138713 1.090123 2.177726 3.380236 36 H 3.940707 4.854154 4.848445 3.907999 2.696220 37 H 7.313852 8.514811 9.194958 8.830739 7.709272 38 H 9.039377 10.145272 10.627532 10.118030 9.045944 39 H 11.099287 12.097569 12.413354 11.815249 10.833083 40 H 9.910063 10.611367 10.443091 9.584794 8.843169 41 H 7.501163 8.288186 8.213649 7.365667 6.504423 42 H 4.069074 5.025248 5.107021 4.185774 2.928289 43 H 4.463437 5.699175 6.163658 5.500956 4.183673 21 22 23 24 25 21 C 0.000000 22 C 1.382313 0.000000 23 C 3.791639 2.424955 0.000000 24 C 3.529465 2.225579 1.405761 0.000000 25 C 4.808909 3.608112 2.556044 1.471183 0.000000 26 C 6.024603 4.731179 3.020841 2.507823 1.401851 27 C 7.224638 5.989926 4.406034 3.777428 2.422006 28 C 7.420865 6.335603 5.218907 4.265214 2.794242 29 C 6.479163 5.554498 4.972790 3.757660 2.422232 30 C 5.112557 4.169959 3.797335 2.478663 1.402171 31 C 8.801298 7.750032 6.623504 5.695211 4.224262 32 H 6.607809 7.817345 9.858556 10.017143 11.360018 33 H 4.655645 5.281209 6.617385 7.224184 8.668564 34 H 3.868857 4.596169 6.252480 6.585557 7.953709 35 H 6.021710 7.090599 9.192666 8.924141 9.959834 36 H 1.085188 2.088796 4.457963 3.867430 4.926755 37 H 4.837954 3.487831 1.081710 2.240857 2.944483 38 H 6.205861 4.845137 2.715610 2.747172 2.167949 39 H 8.158295 6.877639 5.059284 4.653369 3.405390 40 H 6.961587 6.196940 5.918029 4.625495 3.406110 41 H 4.486159 3.784037 4.072916 2.670047 2.150244 42 H 2.690261 3.879749 6.077825 5.888434 7.082792 43 H 2.767197 3.475598 5.191651 5.371599 6.686715 26 27 28 29 30 26 C 0.000000 27 C 1.386455 0.000000 28 C 2.410677 1.401489 0.000000 29 C 2.793324 2.430498 1.402439 0.000000 30 C 2.418743 2.792224 2.409998 1.385431 0.000000 31 C 3.717248 2.450601 1.430020 2.452367 3.717215 32 H 12.490731 13.741467 13.965094 12.969947 11.641815 33 H 9.511818 10.864454 11.429010 10.745564 9.377427 34 H 8.966746 10.246634 10.617551 9.785061 8.438899 35 H 11.218234 12.244477 12.147107 11.000456 9.853123 36 H 6.251842 7.325689 7.316849 6.227514 4.927642 37 H 2.888638 4.221819 5.269504 5.308980 4.319659 38 H 1.084365 2.129601 3.385718 3.877555 3.409506 39 H 2.147783 1.084246 2.159046 3.412592 3.876458 40 H 3.877698 3.412418 2.159772 1.084386 2.147757 41 H 3.398133 3.876283 3.396031 2.145618 1.084111 42 H 8.275447 9.427801 9.547254 8.539338 7.253300 43 H 7.681589 8.935106 9.305809 8.509684 7.185754 31 32 33 34 35 31 C 0.000000 32 H 15.324501 0.000000 33 H 12.847532 4.164254 0.000000 34 H 12.003812 5.262671 3.880600 0.000000 35 H 13.354623 6.155652 7.347233 4.263393 0.000000 36 H 8.634843 6.791518 5.434070 4.500728 5.831617 37 H 6.601305 10.697724 7.225982 7.004195 10.123793 38 H 4.578258 12.486723 9.234970 8.888308 11.505253 39 H 2.673652 14.622111 11.576305 11.063252 13.217978 40 H 2.675786 13.315816 11.379019 10.296275 11.111368 41 H 4.595048 10.901321 8.957848 7.882406 8.980746 42 H 10.870882 4.587921 3.829230 4.542346 6.145634 43 H 10.680931 5.130311 2.757069 4.521335 7.246673 36 37 38 39 40 36 H 0.000000 37 H 5.536484 0.000000 38 H 6.604997 2.218490 0.000000 39 H 8.325234 4.663355 2.451179 0.000000 40 H 6.553058 6.333685 4.961894 4.307534 0.000000 41 H 4.123103 4.804649 4.304167 4.960526 2.477695 42 H 2.669195 7.050709 8.439742 10.354365 8.885106 43 H 3.316082 6.018256 7.631535 9.748894 9.050587 41 42 43 41 H 0.000000 42 H 6.527797 0.000000 43 H 6.689199 1.781498 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3145364 0.0583250 0.0551557 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9830865726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.017745 0.003649 0.002071 Rot= 1.000000 -0.000005 0.000124 0.000801 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2117 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3236 1006. EnCoef did 7 forward-backward iterations Error on total polarization charges = 0.00986 SCF Done: E(RAPF) = -1753.54637886 A.U. after 12 cycles NFock= 12 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 0.000338498 -0.000542529 -0.000849660 2 9 0.000409401 0.000419740 0.000368729 3 9 -0.000098723 -0.000119652 0.000437468 4 8 0.000303348 -0.000775387 0.000560612 5 1 -0.000284657 0.000060008 0.000050692 6 7 0.000064791 0.000535172 0.000724194 7 7 0.000524048 -0.000681115 -0.000287248 8 7 -0.000467212 -0.000126084 0.001327571 9 7 0.000095383 0.000006346 0.000227789 10 7 0.000036992 -0.000527236 0.000009419 11 6 -0.000283576 0.000466500 -0.001093586 12 6 0.000109162 -0.000290015 -0.000280470 13 6 0.000208604 0.000042330 -0.000475131 14 6 0.000437480 0.001180504 -0.000949502 15 6 -0.000120832 -0.000807750 0.000267989 16 6 -0.000117138 0.000143259 0.000276385 17 6 -0.000408865 -0.000559617 -0.000134121 18 6 0.000101713 0.000713159 0.000053662 19 6 -0.000049897 -0.001102968 -0.000104139 20 6 -0.000040091 0.000735578 -0.000296280 21 6 -0.000379301 0.000045880 0.000567607 22 6 -0.000298417 0.000497412 0.000142741 23 6 -0.000233965 0.000229075 0.000355387 24 6 0.000203512 -0.000056298 -0.000579321 25 6 0.000086029 -0.000271225 -0.000036677 26 6 -0.000101202 0.000197241 0.000203258 27 6 0.000126443 -0.000112276 -0.000511184 28 6 -0.000066447 -0.000342368 0.000413566 29 6 0.000070778 -0.000208992 -0.000220573 30 6 -0.000109730 0.000338865 0.000295537 31 6 -0.000019689 0.001036732 -0.000216985 32 1 0.000052384 0.000040610 -0.000099537 33 1 -0.000040567 -0.000079527 0.000066028 34 1 0.000059095 -0.000077076 -0.000296235 35 1 0.000048648 0.000041996 0.000010672 36 1 0.000024356 0.000111875 -0.000051825 37 1 -0.000039454 0.000052333 0.000050503 38 1 0.000025073 -0.000103538 -0.000041800 39 1 -0.000008559 -0.000025156 0.000063080 40 1 -0.000019459 0.000080806 0.000055498 41 1 0.000029899 -0.000042555 -0.000037022 42 1 -0.000062436 -0.000003178 0.000003375 43 1 -0.000105418 -0.000120879 0.000029531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327571 RMS 0.000382679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085178 RMS 0.000260024 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= -1.75D-04 DEPred=-1.97D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 4.2426D-01 2.6035D-01 Trust test= 8.91D-01 RLast= 8.68D-02 DXMaxT set to 2.60D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00814 0.01124 0.01130 0.01173 Eigenvalues --- 0.01402 0.01435 0.01545 0.01569 0.01688 Eigenvalues --- 0.01703 0.01785 0.01819 0.01909 0.02022 Eigenvalues --- 0.02041 0.02067 0.02067 0.02110 0.02129 Eigenvalues --- 0.02137 0.02159 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02206 0.02207 0.02250 0.02281 Eigenvalues --- 0.02309 0.02359 0.02444 0.02489 0.02511 Eigenvalues --- 0.02594 0.03433 0.04495 0.05482 0.06687 Eigenvalues --- 0.07285 0.08168 0.09427 0.11866 0.12849 Eigenvalues --- 0.15974 0.15989 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16060 Eigenvalues --- 0.16187 0.17027 0.19319 0.22000 0.22044 Eigenvalues --- 0.22941 0.23038 0.23474 0.23587 0.23734 Eigenvalues --- 0.23837 0.23952 0.24632 0.24946 0.24971 Eigenvalues --- 0.24982 0.24996 0.24999 0.24999 0.25664 Eigenvalues --- 0.26791 0.27506 0.28016 0.28554 0.34323 Eigenvalues --- 0.34372 0.34459 0.34948 0.34979 0.35292 Eigenvalues --- 0.35332 0.35364 0.35370 0.35442 0.35519 Eigenvalues --- 0.35532 0.35777 0.35794 0.35880 0.36707 Eigenvalues --- 0.39713 0.40978 0.41582 0.42349 0.42538 Eigenvalues --- 0.43579 0.44051 0.44480 0.45352 0.45613 Eigenvalues --- 0.46151 0.46595 0.46642 0.46692 0.48152 Eigenvalues --- 0.48553 0.49240 0.51469 0.51820 0.52201 Eigenvalues --- 0.53379 0.53819 0.54189 0.55643 0.56983 Eigenvalues --- 0.59315 0.62946 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.53192859D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84750 0.15250 Iteration 1 RMS(Cart)= 0.01155034 RMS(Int)= 0.00013052 Iteration 2 RMS(Cart)= 0.00014105 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34743 0.00030 -0.00037 0.00170 0.00133 3.34875 R2 3.18116 0.00038 -0.00039 0.00151 0.00112 3.18229 R3 2.54962 -0.00069 0.00019 -0.00116 -0.00097 2.54865 R4 2.59563 0.00013 -0.00016 0.00123 0.00107 2.59670 R5 1.82680 0.00026 -0.00030 0.00120 0.00090 1.82770 R6 2.65798 0.00066 -0.00014 0.00126 0.00112 2.65910 R7 2.56886 -0.00006 0.00009 -0.00036 -0.00027 2.56859 R8 2.49683 0.00007 0.00010 -0.00014 -0.00004 2.49679 R9 2.55489 0.00054 -0.00008 0.00092 0.00084 2.55573 R10 2.49633 -0.00004 -0.00000 -0.00001 -0.00002 2.49632 R11 2.54475 0.00010 -0.00014 0.00048 0.00034 2.54508 R12 2.72598 -0.00032 0.00016 -0.00096 -0.00080 2.72518 R13 2.53749 -0.00030 -0.00009 0.00006 -0.00003 2.53746 R14 2.52911 -0.00045 0.00010 -0.00112 -0.00102 2.52810 R15 2.19746 -0.00019 0.00006 -0.00027 -0.00021 2.19726 R16 2.04414 0.00012 -0.00006 0.00040 0.00034 2.04448 R17 2.04116 0.00011 -0.00007 0.00040 0.00033 2.04149 R18 2.93003 -0.00000 0.00013 -0.00029 -0.00016 2.92987 R19 2.05558 -0.00002 -0.00018 0.00055 0.00037 2.05595 R20 2.06464 0.00003 -0.00017 0.00051 0.00035 2.06498 R21 2.96059 -0.00057 0.00122 -0.00485 -0.00362 2.95697 R22 2.79241 0.00004 -0.00040 0.00154 0.00114 2.79355 R23 2.64312 0.00003 -0.00011 0.00039 0.00027 2.64339 R24 2.63765 0.00003 0.00066 -0.00151 -0.00085 2.63680 R25 2.62139 0.00009 -0.00010 0.00042 0.00032 2.62171 R26 2.04711 0.00008 -0.00004 0.00030 0.00027 2.04738 R27 2.63832 0.00022 0.00017 -0.00033 -0.00017 2.63816 R28 2.61785 -0.00060 0.00006 -0.00061 -0.00055 2.61730 R29 2.06003 -0.00002 -0.00002 0.00006 0.00004 2.06008 R30 2.58917 -0.00053 -0.00001 -0.00047 -0.00048 2.58870 R31 2.61219 -0.00069 -0.00012 -0.00086 -0.00098 2.61121 R32 2.05071 0.00011 -0.00011 0.00027 0.00016 2.05087 R33 2.65650 -0.00010 0.00006 0.00002 0.00008 2.65658 R34 2.04414 -0.00001 -0.00004 0.00010 0.00006 2.04420 R35 2.78013 -0.00003 0.00005 -0.00021 -0.00016 2.77997 R36 2.64911 -0.00010 0.00009 -0.00041 -0.00033 2.64879 R37 2.64972 0.00022 0.00010 0.00007 0.00017 2.64989 R38 2.62002 -0.00023 -0.00004 -0.00019 -0.00023 2.61979 R39 2.04915 0.00011 -0.00011 0.00051 0.00040 2.04956 R40 2.64843 0.00016 0.00009 -0.00003 0.00006 2.64849 R41 2.04893 0.00006 -0.00007 0.00033 0.00025 2.04918 R42 2.65023 -0.00004 0.00007 -0.00025 -0.00018 2.65005 R43 2.70235 -0.00002 -0.00011 0.00030 0.00019 2.70254 R44 2.61808 -0.00021 -0.00008 -0.00006 -0.00015 2.61794 R45 2.04919 0.00009 -0.00006 0.00034 0.00028 2.04947 R46 2.04867 0.00000 -0.00007 0.00019 0.00013 2.04880 A1 1.55550 -0.00052 -0.00015 -0.00079 -0.00093 1.55457 A2 1.90908 -0.00021 0.00069 -0.00281 -0.00212 1.90696 A3 1.78565 0.00071 -0.00026 0.00272 0.00246 1.78810 A4 1.78358 0.00072 -0.00029 0.00304 0.00275 1.78633 A5 1.91691 -0.00050 0.00023 -0.00188 -0.00164 1.91526 A6 2.11326 0.00022 0.00008 0.00038 0.00046 2.11372 A7 2.25254 0.00028 -0.00030 0.00150 0.00120 2.25374 A8 1.95854 -0.00035 -0.00037 -0.00012 -0.00049 1.95805 A9 2.01282 -0.00080 0.00030 -0.00338 -0.00308 2.00974 A10 2.15029 0.00039 -0.00013 0.00158 0.00145 2.15173 A11 2.12007 0.00041 -0.00018 0.00179 0.00161 2.12168 A12 1.92580 -0.00013 0.00002 -0.00049 -0.00047 1.92533 A13 2.21590 0.00009 0.00012 -0.00003 0.00009 2.21599 A14 2.14148 0.00004 -0.00014 0.00052 0.00038 2.14186 A15 1.95865 0.00001 -0.00018 0.00046 0.00029 1.95893 A16 1.87744 0.00008 0.00044 -0.00014 0.00030 1.87774 A17 1.90751 -0.00002 -0.00050 0.00072 0.00022 1.90773 A18 1.92156 0.00000 0.00057 -0.00132 -0.00076 1.92081 A19 1.88589 -0.00013 -0.00009 -0.00094 -0.00103 1.88486 A20 1.91265 0.00006 -0.00026 0.00128 0.00103 1.91367 A21 1.83663 -0.00022 -0.00066 0.00149 0.00083 1.83746 A22 1.95460 0.00035 0.00003 0.00086 0.00089 1.95549 A23 1.96137 -0.00028 -0.00113 -0.00095 -0.00208 1.95929 A24 1.93053 0.00023 0.00079 -0.00025 0.00055 1.93107 A25 1.93107 0.00035 0.00024 0.00061 0.00086 1.93193 A26 1.85144 -0.00040 0.00073 -0.00172 -0.00099 1.85045 A27 2.08933 0.00090 -0.00111 0.00420 0.00309 2.09242 A28 2.13222 -0.00091 0.00143 -0.00482 -0.00339 2.12883 A29 2.06042 0.00002 -0.00029 0.00051 0.00023 2.06065 A30 2.07452 -0.00018 0.00023 -0.00104 -0.00081 2.07372 A31 2.13556 0.00027 -0.00027 0.00142 0.00115 2.13671 A32 2.07194 -0.00010 0.00009 -0.00067 -0.00058 2.07136 A33 2.06383 0.00007 -0.00016 0.00053 0.00036 2.06420 A34 2.09022 -0.00014 0.00022 -0.00109 -0.00088 2.08935 A35 2.12788 0.00007 -0.00004 0.00067 0.00063 2.12851 A36 2.07681 -0.00024 0.00009 -0.00048 -0.00039 2.07642 A37 2.06227 0.00017 -0.00006 0.00052 0.00046 2.06273 A38 2.14284 0.00006 -0.00001 -0.00004 -0.00006 2.14278 A39 2.07539 0.00043 -0.00015 0.00036 0.00021 2.07561 A40 2.04896 -0.00027 0.00082 -0.00272 -0.00190 2.04706 A41 2.08613 0.00037 -0.00103 0.00281 0.00177 2.08790 A42 2.14740 -0.00009 0.00016 0.00009 0.00025 2.14766 A43 2.23308 -0.00106 -0.00082 -0.00166 -0.00248 2.23060 A44 2.04049 0.00046 0.00062 0.00014 0.00075 2.04125 A45 2.00961 0.00060 0.00021 0.00152 0.00172 2.01133 A46 1.96590 0.00051 0.00041 0.00026 0.00067 1.96657 A47 2.19222 -0.00084 -0.00057 -0.00079 -0.00135 2.19086 A48 2.12373 0.00033 0.00012 0.00063 0.00075 2.12448 A49 1.94979 0.00007 0.00015 -0.00010 0.00005 1.94984 A50 2.09816 0.00005 -0.00029 0.00105 0.00076 2.09892 A51 2.23519 -0.00012 0.00015 -0.00096 -0.00081 2.23438 A52 1.99498 0.00028 -0.00004 0.00075 0.00071 1.99569 A53 2.10048 -0.00020 0.00010 -0.00068 -0.00058 2.09990 A54 2.18768 -0.00008 -0.00007 -0.00006 -0.00013 2.18755 A55 2.12184 0.00004 -0.00025 0.00080 0.00054 2.12238 A56 2.08058 -0.00000 0.00011 -0.00034 -0.00023 2.08035 A57 2.08077 -0.00003 0.00015 -0.00046 -0.00031 2.08046 A58 2.10484 -0.00002 -0.00010 0.00017 0.00007 2.10491 A59 2.10922 -0.00002 0.00014 -0.00044 -0.00030 2.10892 A60 2.06911 0.00004 -0.00005 0.00028 0.00023 2.06934 A61 2.08901 0.00010 -0.00013 0.00064 0.00051 2.08952 A62 2.09896 -0.00003 -0.00013 0.00029 0.00016 2.09912 A63 2.09522 -0.00007 0.00026 -0.00093 -0.00067 2.09455 A64 2.09757 -0.00011 0.00028 -0.00104 -0.00076 2.09681 A65 2.09214 0.00025 -0.00007 0.00092 0.00085 2.09299 A66 2.09347 -0.00015 -0.00021 0.00012 -0.00009 2.09338 A67 2.08812 0.00004 -0.00021 0.00067 0.00046 2.08858 A68 2.09481 -0.00006 0.00027 -0.00098 -0.00070 2.09411 A69 2.10025 0.00003 -0.00006 0.00031 0.00025 2.10050 A70 2.10605 0.00002 0.00001 0.00002 0.00003 2.10608 A71 2.08004 -0.00007 0.00021 -0.00085 -0.00064 2.07941 A72 2.09709 0.00006 -0.00022 0.00083 0.00060 2.09769 A73 3.15422 -0.00109 -0.00282 -0.03769 -0.04051 3.11370 A74 3.14203 -0.00004 -0.00019 -0.00124 -0.00143 3.14060 D1 -0.00919 0.00010 0.00188 -0.00072 0.00117 -0.00802 D2 3.07730 0.00010 0.00106 0.00150 0.00255 3.07985 D3 0.00357 -0.00010 -0.00202 0.00115 -0.00087 0.00270 D4 3.13600 -0.00004 -0.00042 -0.00039 -0.00082 3.13518 D5 -2.89922 -0.00010 -0.00243 0.00564 0.00321 -2.89601 D6 -0.80088 0.00024 -0.00187 0.00675 0.00489 -0.79599 D7 1.28121 -0.00023 -0.00169 0.00449 0.00280 1.28401 D8 -0.00036 0.00019 0.00098 0.00277 0.00374 0.00339 D9 3.13722 -0.00004 -0.00014 -0.00106 -0.00120 3.13602 D10 -0.00355 -0.00007 -0.00027 -0.00115 -0.00142 -0.00498 D11 3.14052 -0.00009 0.00003 -0.00247 -0.00244 3.13808 D12 -0.00597 0.00015 0.00100 0.00219 0.00319 -0.00278 D13 -3.11711 0.00012 0.00052 0.00227 0.00279 -3.11432 D14 0.00394 -0.00021 -0.00124 -0.00312 -0.00436 -0.00042 D15 -3.13371 0.00001 -0.00014 0.00064 0.00050 -3.13322 D16 0.00630 -0.00005 -0.00047 -0.00067 -0.00114 0.00516 D17 -3.13765 -0.00004 -0.00075 0.00058 -0.00018 -3.13783 D18 3.11431 -0.00002 0.00006 -0.00079 -0.00072 3.11358 D19 -0.02964 -0.00001 -0.00022 0.00046 0.00024 -0.02940 D20 1.78192 0.00010 0.00131 -0.00146 -0.00016 1.78177 D21 -0.33421 0.00004 0.00042 -0.00001 0.00041 -0.33380 D22 -2.40953 -0.00007 0.00075 -0.00186 -0.00111 -2.41064 D23 -1.32277 0.00008 0.00072 -0.00130 -0.00058 -1.32336 D24 2.84428 0.00002 -0.00017 0.00016 -0.00002 2.84426 D25 0.76896 -0.00009 0.00016 -0.00170 -0.00154 0.76742 D26 0.01242 -0.00008 -0.00119 0.00005 -0.00114 0.01128 D27 -3.07652 -0.00003 -0.00037 -0.00201 -0.00239 -3.07891 D28 -0.00983 0.00000 -0.00037 0.00086 0.00048 -0.00935 D29 -3.14146 0.00002 0.00033 0.00008 0.00041 -3.14105 D30 1.14366 0.00012 -0.00153 -0.00567 -0.00720 1.13645 D31 -0.97051 -0.00029 -0.00160 -0.00747 -0.00907 -0.97958 D32 -3.01694 -0.00015 -0.00315 -0.00557 -0.00872 -3.02566 D33 -3.04893 0.00023 -0.00070 -0.00645 -0.00715 -3.05608 D34 1.12009 -0.00019 -0.00077 -0.00825 -0.00902 1.11106 D35 -0.92634 -0.00004 -0.00232 -0.00635 -0.00867 -0.93501 D36 -0.96063 0.00023 -0.00074 -0.00623 -0.00697 -0.96760 D37 -3.07479 -0.00019 -0.00081 -0.00803 -0.00884 -3.08363 D38 1.16197 -0.00005 -0.00235 -0.00614 -0.00849 1.15348 D39 -0.03140 -0.00035 -0.00280 0.00169 -0.00111 -0.03251 D40 -3.11911 -0.00041 -0.00356 0.00402 0.00046 -3.11865 D41 2.01130 -0.00025 -0.00309 0.00393 0.00084 2.01214 D42 -1.07641 -0.00031 -0.00386 0.00627 0.00241 -1.07400 D43 -2.17705 0.00005 -0.00191 0.00349 0.00158 -2.17547 D44 1.01843 -0.00001 -0.00268 0.00583 0.00315 1.02158 D45 0.11661 -0.00018 -0.00173 -0.00177 -0.00350 0.11311 D46 -3.02184 -0.00016 -0.00229 0.00071 -0.00158 -3.02342 D47 -1.93072 0.00004 -0.00035 -0.00344 -0.00379 -1.93451 D48 1.21402 0.00007 -0.00091 -0.00095 -0.00186 1.21215 D49 2.25799 -0.00019 -0.00188 -0.00245 -0.00432 2.25366 D50 -0.88047 -0.00016 -0.00244 0.00004 -0.00240 -0.88286 D51 -3.11113 0.00002 -0.00063 0.00187 0.00123 -3.10990 D52 -0.02199 -0.00013 0.00056 -0.00450 -0.00394 -0.02592 D53 -0.02122 0.00005 0.00015 -0.00055 -0.00040 -0.02162 D54 3.06793 -0.00010 0.00135 -0.00691 -0.00557 3.06236 D55 0.05686 -0.00024 0.00159 -0.00717 -0.00559 0.05127 D56 -3.12502 0.00002 0.00032 -0.00214 -0.00183 -3.12684 D57 -3.03171 -0.00033 0.00086 -0.00499 -0.00413 -3.03584 D58 0.06960 -0.00007 -0.00041 0.00004 -0.00037 0.06923 D59 3.14033 -0.00008 -0.00041 -0.00055 -0.00096 3.13936 D60 -0.05504 0.00002 0.00001 0.00155 0.00156 -0.05348 D61 0.04925 0.00005 -0.00156 0.00552 0.00396 0.05320 D62 3.13707 0.00015 -0.00114 0.00761 0.00648 -3.13964 D63 -3.11064 0.00004 0.00052 0.00013 0.00065 -3.10999 D64 0.08359 0.00005 0.00019 0.00013 0.00031 0.08390 D65 0.08552 -0.00007 0.00010 -0.00205 -0.00195 0.08357 D66 -3.00344 -0.00005 -0.00023 -0.00205 -0.00228 -3.00573 D67 -0.03750 0.00005 -0.00035 0.00150 0.00115 -0.03635 D68 3.04890 0.00004 -0.00000 0.00152 0.00152 3.05042 D69 3.06073 0.00027 -0.00073 0.00448 0.00375 3.06448 D70 -0.03976 0.00002 0.00052 -0.00052 -0.00001 -0.03977 D71 0.08049 -0.00010 -0.00005 -0.00293 -0.00298 0.07751 D72 -3.12087 -0.00010 -0.00095 -0.00055 -0.00150 -3.12237 D73 -3.06419 -0.00012 0.00050 -0.00539 -0.00488 -3.06908 D74 0.01763 -0.00012 -0.00039 -0.00300 -0.00340 0.01423 D75 0.00269 0.00008 0.00184 -0.00142 0.00043 0.00311 D76 3.13374 0.00006 0.00110 -0.00060 0.00050 3.13424 D77 -3.12884 0.00001 0.00009 0.00027 0.00036 -3.12848 D78 0.00221 -0.00001 -0.00065 0.00108 0.00044 0.00264 D79 -3.05689 -0.00004 -0.00029 -0.00184 -0.00213 -3.05903 D80 0.08384 -0.00003 -0.00022 -0.00174 -0.00196 0.08188 D81 0.09584 -0.00002 0.00049 -0.00272 -0.00222 0.09361 D82 -3.04661 -0.00001 0.00056 -0.00261 -0.00205 -3.04867 D83 -3.13936 0.00000 -0.00004 0.00024 0.00021 -3.13916 D84 0.00892 0.00001 -0.00010 0.00043 0.00033 0.00925 D85 0.00309 -0.00000 -0.00010 0.00014 0.00004 0.00312 D86 -3.13182 -0.00000 -0.00017 0.00033 0.00016 -3.13166 D87 3.13960 -0.00000 0.00005 -0.00028 -0.00023 3.13937 D88 -0.00037 -0.00001 0.00005 -0.00048 -0.00044 -0.00081 D89 -0.00282 0.00000 0.00012 -0.00018 -0.00006 -0.00289 D90 3.14039 -0.00000 0.00011 -0.00038 -0.00027 3.14012 D91 -0.00115 0.00000 0.00001 0.00000 0.00001 -0.00114 D92 -3.14057 0.00000 -0.00001 0.00010 0.00009 -3.14048 D93 3.13391 -0.00000 0.00007 -0.00018 -0.00011 3.13379 D94 -0.00552 0.00000 0.00005 -0.00009 -0.00003 -0.00555 D95 -0.00109 0.00000 0.00008 -0.00010 -0.00003 -0.00112 D96 3.14144 0.00000 0.00004 -0.00006 -0.00002 3.14142 D97 3.13834 0.00000 0.00009 -0.00020 -0.00011 3.13823 D98 -0.00231 -0.00000 0.00006 -0.00016 -0.00010 -0.00241 D99 0.00135 -0.00000 -0.00006 0.00007 0.00000 0.00135 D100 -3.14117 -0.00000 -0.00006 0.00014 0.00008 -3.14109 D101 -3.14118 -0.00000 -0.00003 0.00003 -0.00000 -3.14119 D102 -0.00052 0.00000 -0.00002 0.00010 0.00008 -0.00044 D103 0.00062 -0.00000 -0.00003 0.00008 0.00005 0.00067 D104 3.14058 0.00001 -0.00003 0.00028 0.00025 3.14083 D105 -3.14004 -0.00000 -0.00004 0.00001 -0.00003 -3.14007 D106 -0.00008 0.00000 -0.00004 0.00021 0.00017 0.00009 Item Value Threshold Converged? Maximum Force 0.001085 0.000002 NO RMS Force 0.000260 0.000001 NO Maximum Displacement 0.089033 0.000006 NO RMS Displacement 0.011562 0.000004 NO Predicted change in Energy=-4.779441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184004 5.352439 7.722263 2 9 0 -0.357194 7.445287 1.444999 3 9 0 2.960058 10.155002 4.803078 4 8 0 2.701290 5.927209 5.032315 5 1 0 1.753782 5.738485 4.987137 6 7 0 5.195889 6.066587 1.651031 7 7 0 4.920209 8.133758 2.528245 8 7 0 4.746607 7.186830 3.478122 9 7 0 1.869713 7.725344 8.746249 10 7 0 -0.085424 9.120761 15.966476 11 6 0 5.186391 7.411534 1.454670 12 6 0 4.910655 5.964446 2.937070 13 6 0 4.398209 7.543887 4.831187 14 6 0 2.893508 7.317810 5.128794 15 6 0 2.005178 8.105513 4.109547 16 6 0 1.181069 7.408949 3.219407 17 6 0 0.431592 8.128105 2.299712 18 6 0 0.428573 9.524002 2.279134 19 6 0 1.272411 10.209389 3.137303 20 6 0 2.051968 9.496463 4.009425 21 6 0 2.541287 7.840340 6.466037 22 6 0 2.189378 7.119667 7.591266 23 6 0 1.760579 5.501441 9.345328 24 6 0 1.635651 6.848140 9.728831 25 6 0 1.269182 7.319479 11.073326 26 6 0 1.113560 6.430882 12.146117 27 6 0 0.764891 6.897480 13.404143 28 6 0 0.567423 8.270268 13.605952 29 6 0 0.723204 9.168208 12.540114 30 6 0 1.071550 8.691201 11.286989 31 6 0 0.207444 8.756218 14.901912 32 1 0 5.388498 7.873255 0.497352 33 1 0 4.814772 5.054203 3.510943 34 1 0 1.145522 6.326609 3.186391 35 1 0 -0.277915 10.027715 1.619161 36 1 0 2.552360 8.918271 6.591575 37 1 0 1.611071 4.619019 9.952903 38 1 0 1.268951 5.365812 12.012740 39 1 0 0.646928 6.205343 14.230528 40 1 0 0.570242 10.230048 12.699210 41 1 0 1.193528 9.377793 10.456835 42 1 0 4.652582 8.592504 4.970323 43 1 0 4.975826 6.930301 5.526858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088141 0.000000 3 F 5.673491 5.442739 0.000000 4 O 2.798886 4.952548 4.241903 0.000000 5 H 2.795538 4.462751 4.581986 0.967176 0.000000 6 N 6.814786 5.725382 5.625787 4.204228 4.804723 7 N 6.496181 5.431243 3.619736 4.007846 4.670090 8 N 5.286270 5.499925 3.709085 2.861029 3.651278 9 N 2.603460 7.638442 4.758223 4.209289 4.253466 10 N 9.344389 14.620341 11.617490 11.726910 11.634791 11 C 7.248235 5.543697 4.867753 4.602010 5.201944 12 C 5.541412 5.671807 4.984734 3.045116 3.770899 13 C 4.250113 5.838652 2.981106 2.352368 3.205743 14 C 3.330489 4.914637 2.856603 1.407134 1.952769 15 C 4.545669 3.621673 2.364991 2.465985 2.536964 16 C 5.050824 2.348637 3.635054 2.791642 2.498664 17 C 6.338717 1.348687 4.094911 4.178827 3.831544 18 C 7.078921 2.373661 3.629996 5.067758 4.839380 19 C 6.741129 3.627639 2.371902 4.895900 4.862365 20 C 5.565567 4.072796 1.374112 3.769284 3.894514 21 C 2.809877 5.811031 2.880704 2.396087 2.687955 22 C 1.772084 6.660905 4.192994 2.869188 2.979747 23 C 1.683993 8.407063 6.612595 4.434895 4.364638 24 C 2.562056 8.541071 6.078851 4.903159 4.871237 25 C 3.991964 9.765532 7.086273 6.362638 6.306828 26 C 4.677540 10.849243 8.437940 7.306213 7.220823 27 C 6.056798 12.024155 9.455608 8.647461 8.553781 28 C 6.763495 12.223923 9.314908 9.140600 9.060979 29 C 6.317098 11.279952 8.114124 8.413320 8.358981 30 C 5.009208 10.022893 6.910158 7.029698 6.990859 31 C 8.187788 13.532401 10.560299 10.565581 10.478580 32 H 8.295941 5.839022 5.444536 5.619082 6.158456 33 H 4.974444 6.060911 5.579222 2.746546 3.466561 34 H 4.754112 2.557742 4.534622 2.446910 1.989613 35 H 8.072615 2.589507 4.542907 6.110600 5.819670 36 H 3.758896 6.092819 2.212339 3.376378 3.650067 37 H 2.417006 9.178578 7.680337 5.206931 5.092387 38 H 4.386992 10.892462 8.819037 7.147944 7.052166 39 H 6.741481 12.884699 10.479846 9.428938 9.321124 40 H 7.152993 11.630662 8.250197 9.046384 9.002831 41 H 4.966125 9.346256 5.974081 6.603430 6.593636 42 H 4.915798 6.232325 2.309547 3.303813 4.068015 43 H 3.886350 6.735569 3.871159 2.534617 3.477541 6 7 8 9 10 6 N 0.000000 7 N 2.262454 0.000000 8 N 2.189763 1.352433 0.000000 9 N 8.009809 6.938004 6.026581 0.000000 10 N 15.561241 14.374164 13.529509 7.609299 0.000000 11 C 1.359238 1.320994 2.082849 8.016605 15.534028 12 C 1.321245 2.207520 1.346801 6.789304 14.306941 13 C 3.596124 2.433922 1.442102 4.664110 12.107194 14 C 4.354463 3.396490 2.485125 3.781564 11.383323 15 C 4.514660 3.316432 2.959410 4.654233 12.082554 16 C 4.514479 3.870946 3.581806 5.578559 12.923702 17 C 5.231555 4.494435 4.570996 6.617269 13.712517 18 C 5.922460 4.708464 5.054242 6.865540 13.702924 19 C 5.896227 4.240947 4.617582 6.163402 12.946679 20 C 5.216351 3.503950 3.588560 5.060394 12.152394 21 C 5.777318 4.609943 3.770696 2.379832 9.939689 22 C 6.740510 5.841233 4.843747 1.342765 8.906360 23 C 8.445292 7.961469 6.795661 2.305765 7.768321 24 C 8.862109 8.018078 6.990288 1.337811 6.858216 25 C 10.284378 9.327993 8.354472 2.437345 5.387253 26 C 11.266986 10.483026 9.428925 3.715710 4.823708 27 C 12.588081 11.708126 10.698771 4.858186 3.497365 28 C 13.007653 11.902982 11.009648 5.060594 2.592609 29 C 12.173624 10.905158 10.111050 4.217790 3.520807 30 C 10.805113 9.583242 8.760570 2.832897 4.839494 31 C 14.411959 13.255386 12.392335 6.458949 1.162738 32 H 2.152237 2.100401 3.125411 8.969283 16.456424 33 H 2.151615 3.234265 2.133969 6.573948 13.988892 34 H 4.339403 4.236414 3.713879 5.778662 13.139752 35 H 6.756780 5.606604 6.064007 7.791573 14.377242 36 H 6.287235 4.767895 4.184041 2.555720 9.741030 37 H 9.157918 8.856034 7.638589 3.342479 7.701093 38 H 11.103016 10.533227 9.394143 4.074097 5.618363 39 H 13.377446 12.606472 11.549239 5.820903 3.471242 40 H 12.680429 11.259004 10.570320 4.856755 3.512185 41 H 10.223755 8.848633 8.131858 2.472634 5.661972 42 H 4.206322 2.499163 2.052176 4.770109 11.985121 43 H 3.976993 3.231576 2.077419 4.543623 11.806777 11 12 13 14 15 11 C 0.000000 12 C 2.089881 0.000000 13 C 3.469816 2.518912 0.000000 14 C 4.331891 3.271716 1.550421 0.000000 15 C 4.201202 3.794821 2.561793 1.564759 0.000000 16 C 4.376861 4.009503 3.600838 2.566420 1.398823 17 C 4.882181 5.014943 4.741701 3.836837 2.398372 18 C 5.270588 5.761282 5.117797 4.366205 2.801465 19 C 5.096910 5.594324 4.443508 3.867199 2.430741 20 C 4.549540 4.668745 3.161122 2.589924 1.395334 21 C 5.682804 4.646127 2.491742 1.478282 2.431208 22 C 6.835575 5.513748 3.560467 2.568819 3.623284 23 C 8.811761 7.155636 5.613033 4.728836 5.852728 24 C 9.021470 7.591745 5.665925 4.791987 5.770086 25 C 10.386123 9.016380 6.986091 6.162460 7.046543 26 C 11.482886 9.972063 8.095424 7.293674 8.257471 27 C 12.751621 11.296793 9.333510 8.555063 9.454479 28 C 13.027891 11.747575 9.602033 8.841949 9.606039 29 C 12.078619 10.955241 8.693195 7.941151 8.593442 30 C 10.735175 9.586192 7.352576 6.567276 7.261568 31 C 14.402306 13.155669 10.975051 10.237080 10.960402 32 H 1.081893 3.134344 4.457722 5.289967 4.954670 33 H 3.150138 1.080308 2.848700 3.381214 4.190780 34 H 4.528194 3.790718 3.842797 2.794792 2.180762 35 H 6.060537 6.720736 6.192952 5.451517 3.887081 36 H 5.966253 5.257571 2.897422 2.194901 2.668417 37 H 9.633329 7.868885 6.523417 5.674518 6.815847 38 H 11.445705 9.797355 8.130865 7.337452 8.396932 39 H 13.611913 12.073922 10.208399 9.440671 10.386999 40 H 12.477682 11.503649 9.152845 8.437411 8.964095 41 H 10.042316 9.056204 6.729123 5.959990 6.524227 42 H 3.746927 3.332778 1.087963 2.178141 2.826100 43 H 4.105928 2.764802 1.092743 2.155149 3.494946 16 17 18 19 20 16 C 0.000000 17 C 1.387350 0.000000 18 C 2.433888 1.396052 0.000000 19 C 2.803132 2.395888 1.385017 0.000000 20 C 2.395894 2.724178 2.372778 1.369880 0.000000 21 C 3.546392 4.678877 4.982814 4.278190 3.002852 22 C 4.495945 5.666330 6.090977 5.497726 4.300887 23 C 6.442153 7.635855 8.239317 7.806578 6.672104 24 C 6.549333 7.634126 8.007201 7.407981 6.316529 25 C 7.854923 8.850522 9.105183 8.445831 7.433083 26 C 8.980386 10.014856 10.363105 9.770418 8.745522 27 C 10.206060 11.177385 11.435802 10.799738 9.832193 28 C 10.440247 11.307950 11.396839 10.670043 9.787786 29 C 9.496327 10.297218 10.271374 9.476210 8.639793 30 C 8.169581 9.027612 9.069092 8.292323 7.387328 31 C 11.800170 12.619834 12.648040 11.901760 11.072331 32 H 5.032656 5.280566 5.522732 5.419321 5.109001 33 H 4.339772 5.488918 6.382413 6.266089 5.255021 34 H 1.083427 2.131028 3.400066 3.885163 3.398088 35 H 3.398140 2.138941 1.090146 2.177446 3.379933 36 H 3.940814 4.852022 4.845052 3.903493 2.692991 37 H 7.301273 8.501541 9.183893 8.821527 7.701220 38 H 9.028004 10.132836 10.617904 10.111065 9.040379 39 H 11.089579 12.086677 12.405523 11.810303 10.829430 40 H 9.909509 10.610700 10.444930 9.587676 8.845678 41 H 7.500457 8.287395 8.214702 7.367043 6.505390 42 H 4.064223 5.016432 5.094353 4.171311 2.916103 43 H 4.466948 5.700814 6.160561 5.493422 4.175732 21 22 23 24 25 21 C 0.000000 22 C 1.381792 0.000000 23 C 3.790814 2.424719 0.000000 24 C 3.528521 2.224753 1.405803 0.000000 25 C 4.807979 3.607136 2.555917 1.471097 0.000000 26 C 6.023976 4.730590 3.021078 2.507978 1.401678 27 C 7.223703 5.988996 4.406166 3.777377 2.421797 28 C 7.420199 6.334909 5.219477 4.265633 2.794755 29 C 6.477891 5.553134 4.972725 3.757471 2.422263 30 C 5.111328 4.168649 3.797286 2.478496 1.402260 31 C 8.800548 7.749317 6.624306 5.695727 4.224876 32 H 6.613086 7.818304 9.852613 10.017731 11.363392 33 H 4.654447 5.273316 6.600618 7.210211 8.654035 34 H 3.872418 4.595813 6.244334 6.581470 7.950147 35 H 6.018697 7.085924 9.183479 8.918418 9.955366 36 H 1.085273 2.089525 4.459238 3.868872 4.928364 37 H 4.837401 3.487838 1.081743 2.240490 2.943590 38 H 6.205485 4.844856 2.715729 2.747364 2.167790 39 H 8.157765 6.877132 5.059731 4.653604 3.405352 40 H 6.960472 6.195738 5.918205 4.625532 3.406380 41 H 4.484047 3.781843 4.072235 2.669196 2.149986 42 H 2.694527 3.886639 6.087613 5.898142 7.093281 43 H 2.763550 3.473029 5.192318 5.368435 6.682363 26 27 28 29 30 26 C 0.000000 27 C 1.386331 0.000000 28 C 2.410959 1.401523 0.000000 29 C 2.792949 2.429916 1.402346 0.000000 30 C 2.418452 2.791741 2.410169 1.385353 0.000000 31 C 3.717881 2.451319 1.430121 2.452311 3.717334 32 H 12.491968 13.744641 13.972680 12.979600 11.649951 33 H 9.495285 10.847793 11.414563 10.732749 9.365167 34 H 8.960390 10.240763 10.615048 9.784946 8.438984 35 H 11.211165 12.238122 12.144397 11.000374 9.852626 36 H 6.253814 7.327328 7.318563 6.228435 4.928618 37 H 2.888002 4.221192 5.269306 5.308210 4.318975 38 H 1.084578 2.129809 3.386197 3.877393 3.409384 39 H 2.147878 1.084380 2.158780 3.412020 3.876108 40 H 3.877469 3.411866 2.159381 1.084534 2.147959 41 H 3.397698 3.875863 3.396404 2.145970 1.084178 42 H 8.287901 9.440158 9.558580 8.548286 7.261804 43 H 7.679916 8.932227 9.300606 8.501693 7.177970 31 32 33 34 35 31 C 0.000000 32 H 15.333438 0.000000 33 H 12.833026 4.166288 0.000000 34 H 12.001517 5.256034 3.897146 0.000000 35 H 13.352294 6.165095 7.365468 4.263868 0.000000 36 H 8.636353 6.802595 5.435055 4.504574 5.828056 37 H 6.601460 10.689550 7.207769 6.994161 10.113037 38 H 4.579188 12.484475 9.216859 8.879347 11.495766 39 H 2.674110 14.624108 11.558786 11.056051 13.210316 40 H 2.675013 13.328744 11.367922 10.298617 11.114306 41 H 4.595370 10.911128 8.947192 7.884883 8.982874 42 H 10.882211 4.589811 3.830884 4.540502 6.131877 43 H 10.675349 5.133751 2.758549 4.529179 7.243333 36 37 38 39 40 36 H 0.000000 37 H 5.537881 0.000000 38 H 6.607279 2.217583 0.000000 39 H 8.327319 4.663054 2.451593 0.000000 40 H 6.553835 6.333181 4.961877 4.306862 0.000000 41 H 4.122841 4.803563 4.303780 4.960239 2.478522 42 H 2.673109 7.061550 8.453174 10.367989 8.892848 43 H 3.310413 6.021086 7.632510 9.747758 9.041025 41 42 43 41 H 0.000000 42 H 6.533264 0.000000 43 H 6.678373 1.782453 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147237 0.0583524 0.0551672 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4541707506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.001438 0.002594 -0.003365 Rot= 1.000000 -0.000138 -0.000028 0.000019 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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2628 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3209 992. Error on total polarization charges = 0.00986 SCF Done: E(RAPF) = -1753.54637330 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000192359 -0.000254408 -0.000128377 2 9 0.000173035 0.000106812 0.000188656 3 9 -0.000231571 0.000246888 -0.000047784 4 8 -0.000165954 -0.000453425 0.000241833 5 1 0.000148099 -0.000000609 -0.000095877 6 7 -0.000166566 -0.000331006 0.000161190 7 7 -0.000172680 0.000322027 -0.000005120 8 7 0.000012446 -0.000030680 -0.000021986 9 7 0.000058330 0.000041011 -0.000225425 10 7 -0.000022948 0.001090077 -0.000276893 11 6 0.000109505 -0.000055761 0.000498737 12 6 0.000094654 -0.000074047 -0.000479275 13 6 0.000276986 -0.000037553 -0.000068191 14 6 0.000392085 0.000727763 -0.000447867 15 6 -0.000254964 -0.000782237 -0.000149068 16 6 0.000053760 0.000184242 0.000086601 17 6 -0.000150013 -0.000485004 -0.000126918 18 6 0.000103804 0.000625849 0.000062664 19 6 0.000155578 -0.000535838 0.000056285 20 6 -0.000251934 0.000783413 -0.000013223 21 6 -0.000176422 0.000063540 0.000227903 22 6 -0.000207885 0.000279400 0.000173496 23 6 -0.000154615 0.000171139 0.000124155 24 6 0.000151176 -0.000269839 -0.000132051 25 6 0.000032669 -0.000019882 0.000018400 26 6 -0.000060255 0.000030564 0.000163790 27 6 -0.000001047 -0.000262026 0.000155752 28 6 -0.000025991 0.001395087 -0.000404087 29 6 0.000091108 -0.000161804 -0.000292690 30 6 -0.000055125 0.000314477 0.000089932 31 6 0.000051023 -0.002340916 0.000626005 32 1 -0.000025949 -0.000017452 0.000076362 33 1 0.000021004 0.000025148 -0.000030550 34 1 -0.000015473 -0.000033103 -0.000050866 35 1 0.000013489 -0.000006737 0.000045143 36 1 0.000071691 -0.000044792 0.000018030 37 1 -0.000011736 0.000033523 -0.000014985 38 1 -0.000024242 0.000035170 0.000050818 39 1 0.000007667 -0.000005914 -0.000021311 40 1 0.000013523 0.000006894 -0.000033277 41 1 -0.000001365 -0.000033385 0.000027875 42 1 -0.000023974 -0.000224978 0.000068045 43 1 -0.000023279 -0.000021628 -0.000095850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340916 RMS 0.000341043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463515 RMS 0.000219870 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= 5.57D-06 DEPred=-4.78D-05 R=-1.16D-01 Trust test=-1.16D-01 RLast= 5.33D-02 DXMaxT set to 1.30D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00843 0.01082 0.01134 0.01178 Eigenvalues --- 0.01325 0.01421 0.01550 0.01633 0.01689 Eigenvalues --- 0.01707 0.01785 0.01819 0.01941 0.02026 Eigenvalues --- 0.02066 0.02067 0.02078 0.02112 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02205 0.02206 0.02248 0.02279 0.02285 Eigenvalues --- 0.02318 0.02444 0.02463 0.02510 0.02544 Eigenvalues --- 0.03311 0.04457 0.05385 0.05740 0.07090 Eigenvalues --- 0.07297 0.08107 0.09384 0.11464 0.12856 Eigenvalues --- 0.15579 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16021 Eigenvalues --- 0.16184 0.17169 0.19672 0.21603 0.22105 Eigenvalues --- 0.22379 0.22988 0.23480 0.23505 0.23642 Eigenvalues --- 0.23734 0.23919 0.24456 0.24878 0.24973 Eigenvalues --- 0.24984 0.24996 0.24999 0.25382 0.25768 Eigenvalues --- 0.26894 0.27404 0.28098 0.28424 0.32610 Eigenvalues --- 0.34321 0.34382 0.34948 0.35053 0.35137 Eigenvalues --- 0.35303 0.35356 0.35369 0.35438 0.35529 Eigenvalues --- 0.35534 0.35786 0.35794 0.35881 0.36382 Eigenvalues --- 0.39694 0.40974 0.41584 0.42340 0.42779 Eigenvalues --- 0.43573 0.43709 0.44099 0.45367 0.45481 Eigenvalues --- 0.46007 0.46592 0.46643 0.46667 0.48074 Eigenvalues --- 0.48505 0.49514 0.51394 0.51780 0.52612 Eigenvalues --- 0.53251 0.53839 0.54219 0.55767 0.56888 Eigenvalues --- 0.59291 0.63114 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.43165644D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61272 0.41708 -0.02980 Iteration 1 RMS(Cart)= 0.00631727 RMS(Int)= 0.00007151 Iteration 2 RMS(Cart)= 0.00007355 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34875 0.00019 -0.00044 0.00103 0.00059 3.34935 R2 3.18229 0.00009 -0.00036 0.00068 0.00033 3.18261 R3 2.54865 -0.00027 0.00034 -0.00074 -0.00040 2.54825 R4 2.59670 -0.00006 -0.00038 0.00084 0.00046 2.59716 R5 1.82770 -0.00014 -0.00029 0.00049 0.00020 1.82789 R6 2.65910 0.00044 -0.00040 0.00102 0.00062 2.65971 R7 2.56859 0.00013 0.00009 -0.00010 -0.00001 2.56858 R8 2.49679 -0.00047 -0.00000 -0.00022 -0.00022 2.49657 R9 2.55573 -0.00017 -0.00031 0.00048 0.00017 2.55589 R10 2.49632 -0.00010 0.00001 -0.00006 -0.00005 2.49626 R11 2.54508 0.00021 -0.00010 0.00032 0.00022 2.54530 R12 2.72518 -0.00018 0.00028 -0.00066 -0.00038 2.72480 R13 2.53746 -0.00022 0.00003 -0.00012 -0.00009 2.53737 R14 2.52810 0.00005 0.00037 -0.00072 -0.00035 2.52775 R15 2.19726 0.00009 0.00007 -0.00011 -0.00004 2.19722 R16 2.04448 -0.00008 -0.00012 0.00015 0.00003 2.04452 R17 2.04149 -0.00004 -0.00011 0.00018 0.00007 2.04155 R18 2.92987 0.00003 0.00004 -0.00004 0.00000 2.92987 R19 2.05595 -0.00021 -0.00011 0.00005 -0.00006 2.05590 R20 2.06498 -0.00006 -0.00010 0.00014 0.00004 2.06503 R21 2.95697 0.00024 0.00116 -0.00190 -0.00074 2.95623 R22 2.79355 0.00018 -0.00036 0.00096 0.00060 2.79415 R23 2.64339 -0.00010 -0.00008 0.00010 0.00002 2.64341 R24 2.63680 0.00078 0.00020 0.00019 0.00040 2.63719 R25 2.62171 -0.00005 -0.00011 0.00017 0.00006 2.62177 R26 2.04738 0.00004 -0.00010 0.00022 0.00013 2.04751 R27 2.63816 0.00031 0.00003 0.00008 0.00011 2.63827 R28 2.61730 -0.00033 0.00020 -0.00048 -0.00028 2.61702 R29 2.06008 -0.00004 -0.00001 0.00000 -0.00001 2.06007 R30 2.58870 -0.00042 0.00019 -0.00052 -0.00034 2.58836 R31 2.61121 -0.00011 0.00041 -0.00085 -0.00044 2.61077 R32 2.05087 -0.00004 -0.00004 -0.00003 -0.00007 2.05080 R33 2.65658 -0.00016 -0.00004 0.00005 0.00001 2.65659 R34 2.04420 -0.00003 -0.00002 0.00001 -0.00001 2.04419 R35 2.77997 0.00011 0.00005 -0.00001 0.00004 2.78002 R36 2.64879 0.00012 0.00011 -0.00012 -0.00002 2.64877 R37 2.64989 0.00015 -0.00008 0.00025 0.00017 2.65005 R38 2.61979 -0.00018 0.00010 -0.00029 -0.00019 2.61959 R39 2.04956 -0.00004 -0.00013 0.00021 0.00008 2.04964 R40 2.64849 0.00007 -0.00004 0.00011 0.00007 2.64856 R41 2.04918 -0.00001 -0.00008 0.00015 0.00006 2.04924 R42 2.65005 0.00014 0.00005 -0.00001 0.00005 2.65010 R43 2.70254 -0.00012 -0.00005 0.00002 -0.00003 2.70251 R44 2.61794 -0.00016 0.00007 -0.00023 -0.00016 2.61778 R45 2.04947 0.00000 -0.00010 0.00018 0.00008 2.04955 R46 2.04880 -0.00004 -0.00004 0.00003 -0.00000 2.04880 A1 1.55457 -0.00013 0.00039 -0.00082 -0.00043 1.55413 A2 1.90696 0.00007 0.00069 -0.00118 -0.00050 1.90646 A3 1.78810 -0.00021 -0.00090 0.00136 0.00046 1.78856 A4 1.78633 -0.00035 -0.00101 0.00142 0.00041 1.78674 A5 1.91526 0.00016 0.00059 -0.00088 -0.00029 1.91498 A6 2.11372 -0.00019 -0.00019 0.00009 -0.00010 2.11361 A7 2.25374 0.00003 -0.00041 0.00079 0.00039 2.25412 A8 1.95805 -0.00008 0.00026 -0.00054 -0.00028 1.95777 A9 2.00974 0.00035 0.00114 -0.00163 -0.00049 2.00925 A10 2.15173 -0.00016 -0.00054 0.00080 0.00026 2.15200 A11 2.12168 -0.00020 -0.00059 0.00081 0.00022 2.12190 A12 1.92533 0.00005 0.00018 -0.00028 -0.00010 1.92524 A13 2.21599 -0.00004 -0.00006 0.00004 -0.00002 2.21597 A14 2.14186 -0.00001 -0.00012 0.00024 0.00012 2.14198 A15 1.95893 -0.00019 -0.00008 -0.00011 -0.00019 1.95874 A16 1.87774 0.00012 -0.00020 0.00070 0.00050 1.87824 A17 1.90773 -0.00000 0.00001 -0.00023 -0.00021 1.90752 A18 1.92081 0.00006 0.00018 -0.00020 -0.00002 1.92079 A19 1.88486 0.00004 0.00042 -0.00080 -0.00039 1.88447 A20 1.91367 -0.00003 -0.00035 0.00066 0.00031 1.91399 A21 1.83746 -0.00032 -0.00019 -0.00031 -0.00050 1.83696 A22 1.95549 -0.00001 -0.00035 0.00014 -0.00021 1.95528 A23 1.95929 0.00005 0.00103 -0.00250 -0.00148 1.95781 A24 1.93107 0.00044 -0.00037 0.00165 0.00129 1.93236 A25 1.93193 0.00010 -0.00038 0.00104 0.00066 1.93259 A26 1.85045 -0.00023 0.00024 0.00006 0.00030 1.85075 A27 2.09242 -0.00017 -0.00098 0.00122 0.00024 2.09266 A28 2.12883 0.00035 0.00103 -0.00104 -0.00000 2.12883 A29 2.06065 -0.00017 -0.00003 -0.00019 -0.00022 2.06042 A30 2.07372 0.00009 0.00027 -0.00035 -0.00008 2.07364 A31 2.13671 0.00000 -0.00039 0.00066 0.00027 2.13698 A32 2.07136 -0.00009 0.00021 -0.00048 -0.00027 2.07109 A33 2.06420 -0.00005 -0.00011 0.00013 0.00002 2.06422 A34 2.08935 0.00005 0.00030 -0.00051 -0.00021 2.08914 A35 2.12851 0.00000 -0.00023 0.00047 0.00023 2.12874 A36 2.07642 -0.00010 0.00013 -0.00029 -0.00016 2.07626 A37 2.06273 0.00006 -0.00017 0.00034 0.00017 2.06291 A38 2.14278 0.00004 0.00002 -0.00004 -0.00002 2.14276 A39 2.07561 0.00028 -0.00005 0.00018 0.00013 2.07573 A40 2.04706 0.00044 0.00058 -0.00049 0.00009 2.04715 A41 2.08790 -0.00034 -0.00048 0.00020 -0.00028 2.08762 A42 2.14766 -0.00009 -0.00013 0.00033 0.00020 2.14785 A43 2.23060 -0.00009 0.00112 -0.00223 -0.00111 2.22949 A44 2.04125 0.00005 -0.00041 0.00090 0.00048 2.04173 A45 2.01133 0.00004 -0.00071 0.00133 0.00062 2.01196 A46 1.96657 0.00011 -0.00034 0.00069 0.00035 1.96692 A47 2.19086 -0.00011 0.00063 -0.00123 -0.00059 2.19027 A48 2.12448 -0.00000 -0.00031 0.00054 0.00023 2.12470 A49 1.94984 0.00004 -0.00005 0.00014 0.00009 1.94994 A50 2.09892 -0.00001 -0.00024 0.00046 0.00023 2.09915 A51 2.23438 -0.00003 0.00029 -0.00060 -0.00031 2.23407 A52 1.99569 0.00007 -0.00027 0.00055 0.00028 1.99597 A53 2.09990 -0.00001 0.00020 -0.00036 -0.00015 2.09975 A54 2.18755 -0.00006 0.00006 -0.00020 -0.00013 2.18742 A55 2.12238 -0.00005 -0.00016 0.00025 0.00009 2.12247 A56 2.08035 0.00004 0.00007 -0.00010 -0.00003 2.08032 A57 2.08046 0.00001 0.00009 -0.00015 -0.00006 2.08040 A58 2.10491 0.00006 -0.00001 0.00011 0.00010 2.10501 A59 2.10892 0.00002 0.00009 -0.00011 -0.00002 2.10890 A60 2.06934 -0.00008 -0.00008 0.00000 -0.00008 2.06926 A61 2.08952 -0.00009 -0.00017 0.00020 0.00002 2.08954 A62 2.09912 0.00002 -0.00004 0.00010 0.00006 2.09918 A63 2.09455 0.00006 0.00021 -0.00030 -0.00009 2.09446 A64 2.09681 0.00006 0.00024 -0.00038 -0.00014 2.09668 A65 2.09299 -0.00054 -0.00031 -0.00011 -0.00043 2.09256 A66 2.09338 0.00049 0.00007 0.00049 0.00057 2.09395 A67 2.08858 0.00002 -0.00014 0.00030 0.00016 2.08874 A68 2.09411 0.00003 0.00022 -0.00036 -0.00015 2.09396 A69 2.10050 -0.00005 -0.00008 0.00006 -0.00002 2.10048 A70 2.10608 -0.00008 -0.00001 -0.00008 -0.00009 2.10599 A71 2.07941 0.00003 0.00020 -0.00035 -0.00014 2.07926 A72 2.09769 0.00005 -0.00019 0.00043 0.00024 2.09793 A73 3.11370 0.00246 0.01624 0.01674 0.03299 3.14669 A74 3.14060 0.00005 0.00059 -0.00015 0.00043 3.14104 D1 -0.00802 0.00007 -0.00082 0.00262 0.00180 -0.00622 D2 3.07985 0.00002 -0.00119 0.00262 0.00143 3.08128 D3 0.00270 -0.00008 0.00073 -0.00252 -0.00179 0.00091 D4 3.13518 -0.00003 0.00040 -0.00112 -0.00072 3.13446 D5 -2.89601 -0.00007 -0.00077 0.00304 0.00227 -2.89373 D6 -0.79599 0.00026 -0.00153 0.00493 0.00340 -0.79259 D7 1.28401 -0.00001 -0.00075 0.00337 0.00262 1.28663 D8 0.00339 -0.00009 -0.00164 0.00171 0.00007 0.00346 D9 3.13602 0.00001 0.00049 -0.00076 -0.00026 3.13576 D10 -0.00498 0.00005 0.00060 -0.00050 0.00011 -0.00487 D11 3.13808 0.00004 0.00094 -0.00121 -0.00027 3.13781 D12 -0.00278 -0.00006 -0.00143 0.00171 0.00028 -0.00250 D13 -3.11432 -0.00005 -0.00118 0.00149 0.00030 -3.11402 D14 -0.00042 0.00009 0.00193 -0.00215 -0.00022 -0.00063 D15 -3.13322 -0.00000 -0.00016 0.00028 0.00011 -3.13310 D16 0.00516 0.00001 0.00053 -0.00079 -0.00025 0.00491 D17 -3.13783 0.00002 0.00022 -0.00011 0.00011 -3.13772 D18 3.11358 -0.00001 0.00027 -0.00056 -0.00030 3.11329 D19 -0.02940 -0.00000 -0.00005 0.00012 0.00007 -0.02934 D20 1.78177 0.00004 -0.00020 0.00053 0.00034 1.78211 D21 -0.33380 -0.00000 -0.00024 0.00038 0.00014 -0.33366 D22 -2.41064 -0.00003 0.00029 -0.00069 -0.00041 -2.41105 D23 -1.32336 0.00005 0.00009 0.00030 0.00039 -1.32297 D24 2.84426 0.00001 0.00004 0.00014 0.00018 2.84444 D25 0.76742 -0.00001 0.00057 -0.00093 -0.00036 0.76706 D26 0.01128 -0.00004 0.00068 -0.00195 -0.00128 0.01000 D27 -3.07891 0.00001 0.00100 -0.00190 -0.00090 -3.07981 D28 -0.00935 -0.00002 -0.00011 0.00001 -0.00011 -0.00946 D29 -3.14105 0.00001 -0.00022 0.00062 0.00040 -3.14065 D30 1.13645 -0.00000 0.00309 -0.00390 -0.00081 1.13564 D31 -0.97958 -0.00004 0.00383 -0.00479 -0.00096 -0.98054 D32 -3.02566 -0.00009 0.00399 -0.00653 -0.00254 -3.02820 D33 -3.05608 0.00007 0.00291 -0.00322 -0.00031 -3.05640 D34 1.11106 0.00003 0.00364 -0.00411 -0.00046 1.11060 D35 -0.93501 -0.00002 0.00381 -0.00585 -0.00204 -0.93705 D36 -0.96760 0.00009 0.00284 -0.00302 -0.00018 -0.96777 D37 -3.08363 0.00006 0.00358 -0.00390 -0.00032 -3.08396 D38 1.15348 0.00001 0.00375 -0.00565 -0.00190 1.15158 D39 -0.03251 -0.00012 0.00098 -0.00761 -0.00664 -0.03915 D40 -3.11865 -0.00019 0.00052 -0.00740 -0.00688 -3.12553 D41 2.01214 -0.00024 0.00028 -0.00684 -0.00657 2.00557 D42 -1.07400 -0.00031 -0.00018 -0.00663 -0.00681 -1.08081 D43 -2.17547 -0.00002 -0.00024 -0.00465 -0.00488 -2.18035 D44 1.02158 -0.00009 -0.00070 -0.00443 -0.00513 1.01645 D45 0.11311 -0.00006 0.00169 -0.00309 -0.00139 0.11172 D46 -3.02342 -0.00009 0.00106 -0.00253 -0.00147 -3.02488 D47 -1.93451 0.00024 0.00154 -0.00178 -0.00025 -1.93475 D48 1.21215 0.00022 0.00090 -0.00122 -0.00032 1.21183 D49 2.25366 -0.00020 0.00204 -0.00438 -0.00234 2.25132 D50 -0.88286 -0.00022 0.00141 -0.00382 -0.00242 -0.88528 D51 -3.10990 -0.00002 -0.00035 0.00044 0.00009 -3.10982 D52 -0.02592 -0.00005 0.00142 -0.00285 -0.00144 -0.02736 D53 -0.02162 0.00007 0.00012 0.00021 0.00033 -0.02129 D54 3.06236 0.00004 0.00189 -0.00309 -0.00119 3.06117 D55 0.05127 -0.00008 0.00185 -0.00282 -0.00097 0.05030 D56 -3.12684 -0.00001 0.00065 -0.00144 -0.00080 -3.12764 D57 -3.03584 -0.00014 0.00143 -0.00266 -0.00123 -3.03706 D58 0.06923 -0.00008 0.00022 -0.00128 -0.00105 0.06818 D59 3.13936 -0.00002 0.00045 -0.00084 -0.00039 3.13898 D60 -0.05348 -0.00001 -0.00060 0.00130 0.00069 -0.05279 D61 0.05320 0.00001 -0.00123 0.00229 0.00106 0.05426 D62 -3.13964 0.00002 -0.00229 0.00443 0.00214 -3.13750 D63 -3.10999 -0.00002 -0.00035 0.00043 0.00007 -3.10992 D64 0.08390 0.00002 -0.00016 0.00022 0.00007 0.08396 D65 0.08357 -0.00003 0.00073 -0.00176 -0.00103 0.08254 D66 -3.00573 0.00001 0.00093 -0.00196 -0.00103 -3.00676 D67 -0.03635 0.00002 -0.00038 0.00070 0.00032 -0.03603 D68 3.05042 -0.00002 -0.00059 0.00092 0.00033 3.05075 D69 3.06448 0.00012 -0.00131 0.00222 0.00091 3.06539 D70 -0.03977 0.00003 -0.00010 0.00082 0.00072 -0.03904 D71 0.07751 0.00002 0.00117 -0.00192 -0.00076 0.07675 D72 -3.12237 -0.00003 0.00076 -0.00192 -0.00115 -3.12352 D73 -3.06908 0.00005 0.00179 -0.00247 -0.00068 -3.06976 D74 0.01423 -0.00000 0.00139 -0.00247 -0.00108 0.01315 D75 0.00311 0.00007 -0.00053 0.00203 0.00151 0.00462 D76 3.13424 0.00005 -0.00041 0.00139 0.00098 3.13522 D77 -3.12848 0.00001 -0.00016 0.00049 0.00033 -3.12815 D78 0.00264 -0.00001 -0.00004 -0.00016 -0.00020 0.00244 D79 -3.05903 -0.00004 0.00088 -0.00255 -0.00167 -3.06069 D80 0.08188 -0.00003 0.00080 -0.00226 -0.00146 0.08042 D81 0.09361 -0.00001 0.00076 -0.00187 -0.00111 0.09250 D82 -3.04867 -0.00000 0.00068 -0.00159 -0.00090 -3.04957 D83 -3.13916 0.00001 -0.00007 0.00023 0.00015 -3.13900 D84 0.00925 0.00000 -0.00011 0.00022 0.00011 0.00936 D85 0.00312 -0.00000 0.00001 -0.00006 -0.00006 0.00307 D86 -3.13166 -0.00001 -0.00003 -0.00007 -0.00010 -3.13176 D87 3.13937 -0.00000 0.00008 -0.00022 -0.00014 3.13923 D88 -0.00081 -0.00001 0.00016 -0.00038 -0.00022 -0.00102 D89 -0.00289 0.00000 0.00000 0.00006 0.00006 -0.00283 D90 3.14012 0.00000 0.00008 -0.00010 -0.00002 3.14010 D91 -0.00114 0.00000 -0.00001 0.00004 0.00003 -0.00111 D92 -3.14048 -0.00000 -0.00003 0.00003 -0.00001 -3.14049 D93 3.13379 0.00001 0.00003 0.00005 0.00008 3.13387 D94 -0.00555 0.00000 0.00000 0.00003 0.00004 -0.00551 D95 -0.00112 -0.00000 -0.00000 -0.00001 -0.00001 -0.00113 D96 3.14142 -0.00001 0.00000 -0.00011 -0.00011 3.14131 D97 3.13823 0.00000 0.00002 0.00000 0.00002 3.13826 D98 -0.00241 -0.00000 0.00003 -0.00010 -0.00007 -0.00248 D99 0.00135 0.00000 0.00001 0.00001 0.00002 0.00137 D100 -3.14109 -0.00000 -0.00002 0.00003 0.00001 -3.14108 D101 -3.14119 0.00001 0.00001 0.00010 0.00011 -3.14107 D102 -0.00044 0.00001 -0.00002 0.00013 0.00010 -0.00034 D103 0.00067 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14083 -0.00000 -0.00009 0.00013 0.00003 3.14087 D105 -3.14007 -0.00000 0.00002 -0.00005 -0.00003 -3.14011 D106 0.00009 -0.00000 -0.00006 0.00010 0.00004 0.00014 Item Value Threshold Converged? Maximum Force 0.002464 0.000002 NO RMS Force 0.000220 0.000001 NO Maximum Displacement 0.049415 0.000006 NO RMS Displacement 0.006321 0.000004 NO Predicted change in Energy=-4.719765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183572 5.355179 7.718901 2 9 0 -0.349278 7.442063 1.439478 3 9 0 2.946825 10.160394 4.811176 4 8 0 2.702411 5.930740 5.035402 5 1 0 1.754825 5.742229 4.988777 6 7 0 5.194655 6.062048 1.654085 7 7 0 4.920381 8.131026 2.526487 8 7 0 4.746708 7.186475 3.478839 9 7 0 1.871498 7.727098 8.747197 10 7 0 -0.084078 9.146911 15.956534 11 6 0 5.185611 7.406482 1.454273 12 6 0 4.910169 5.962738 2.940390 13 6 0 4.398922 7.547131 4.830892 14 6 0 2.894279 7.321888 5.129422 15 6 0 2.004320 8.107153 4.110315 16 6 0 1.185194 7.408701 3.217046 17 6 0 0.434226 8.126473 2.297437 18 6 0 0.425282 9.522434 2.279163 19 6 0 1.263891 10.209734 3.140681 20 6 0 2.044358 9.498743 4.013288 21 6 0 2.542117 7.844668 6.466936 22 6 0 2.189987 7.122954 7.591142 23 6 0 1.758305 5.502151 9.341849 24 6 0 1.635987 6.848387 9.727830 25 6 0 1.269945 7.317779 11.073149 26 6 0 1.110810 6.427317 12.143865 27 6 0 0.762473 6.892036 13.402567 28 6 0 0.568778 8.264955 13.607361 29 6 0 0.728078 9.164749 12.543575 30 6 0 1.076057 8.689671 11.289706 31 6 0 0.209012 8.748383 14.904306 32 1 0 5.387564 7.865928 0.495807 33 1 0 4.814103 5.053696 3.516199 34 1 0 1.155555 6.326230 3.180474 35 1 0 -0.281541 10.024385 1.618214 36 1 0 2.553623 8.922493 6.593018 37 1 0 1.606849 4.619099 9.948016 38 1 0 1.263164 5.362046 12.008266 39 1 0 0.641781 6.198401 14.227343 40 1 0 0.578036 10.226700 12.704991 41 1 0 1.200785 9.377635 10.461099 42 1 0 4.653447 8.595988 4.967697 43 1 0 4.976315 6.934708 5.527807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085307 0.000000 3 F 5.668113 5.442607 0.000000 4 O 2.793140 4.952532 4.242639 0.000000 5 H 2.790557 4.462534 4.579584 0.967280 0.000000 6 N 6.807956 5.717140 5.640603 4.202597 4.801550 7 N 6.492813 5.424534 3.637729 4.006907 4.667973 8 N 5.282181 5.494851 3.722754 2.859879 3.649264 9 N 2.603993 7.643026 4.750738 4.206511 4.251945 10 N 9.347624 14.619226 11.594504 11.720896 11.630353 11 C 7.243317 5.535023 4.885181 4.600932 5.199303 12 C 5.535127 5.665945 4.997488 3.043730 3.768383 13 C 4.248885 5.835935 2.989669 2.352168 3.205285 14 C 3.328430 4.914345 2.856774 1.407460 1.952808 15 C 4.541738 3.621483 2.365443 2.465743 2.535115 16 C 5.047812 2.348503 3.635437 2.791547 2.498127 17 C 6.335026 1.348477 4.094981 4.178799 3.830393 18 C 7.074486 2.373385 3.629913 5.067785 4.837318 19 C 6.735919 3.627176 2.371762 4.895824 4.859534 20 C 5.560582 4.072336 1.374356 3.769403 3.891890 21 C 2.809541 5.813570 2.875399 2.395434 2.687942 22 C 1.772397 6.662782 4.186532 2.866315 2.977931 23 C 1.684165 8.405512 6.605967 4.429504 4.359688 24 C 2.562287 8.543449 6.071340 4.898798 4.867888 25 C 3.992178 9.769593 7.078466 6.358476 6.303732 26 C 4.677671 10.851059 8.430607 7.301372 7.216605 27 C 6.056856 12.027220 9.448045 8.642737 8.549777 28 C 6.763750 12.230182 9.307022 9.136708 9.058192 29 C 6.317338 11.288459 8.105808 8.410081 8.357201 30 C 5.009598 10.030708 6.901750 7.026596 6.989267 31 C 8.187965 13.539563 10.552756 10.561790 10.475887 32 H 8.291110 5.829368 5.462984 5.618088 6.155783 33 H 4.967221 6.056202 5.589460 2.745256 3.464354 34 H 4.753639 2.557474 4.535267 2.447434 1.992522 35 H 8.068249 2.589386 4.542670 6.110571 5.817589 36 H 3.759026 6.097335 2.204987 3.376225 3.650445 37 H 2.417308 9.175554 7.673891 5.201388 5.086981 38 H 4.387010 10.891544 8.812319 7.142526 7.046949 39 H 6.741511 12.886365 10.472574 9.423886 9.316548 40 H 7.153360 11.641559 8.241836 9.043829 9.001959 41 H 4.966454 9.356216 5.965148 6.601072 6.593136 42 H 4.916528 6.229537 2.320436 3.303736 4.067726 43 H 3.885256 6.733037 3.877814 2.533980 3.477148 6 7 8 9 10 6 N 0.000000 7 N 2.262074 0.000000 8 N 2.189685 1.352521 0.000000 9 N 8.007995 6.939458 6.026168 0.000000 10 N 15.554467 14.368118 13.523043 7.603598 0.000000 11 C 1.359231 1.320966 2.083244 8.017036 15.527855 12 C 1.321126 2.207463 1.346915 6.787156 14.300401 13 C 3.595937 2.433750 1.441900 4.664515 12.101095 14 C 4.353951 3.396331 2.484804 3.781345 11.376629 15 C 4.515944 3.318508 2.960929 4.654326 12.073749 16 C 4.509113 3.866555 3.578030 5.581662 12.920022 17 C 5.228521 4.492001 4.569114 6.620019 13.706965 18 C 5.925531 4.712017 5.056743 6.866603 13.692004 19 C 5.904589 4.250668 4.624333 6.161630 12.930302 20 C 5.225043 3.514646 3.596514 5.057519 12.136522 21 C 5.777302 4.611430 3.771228 2.379735 9.932030 22 C 6.738115 5.841404 4.842716 1.342716 8.902110 23 C 8.439413 7.959829 6.792819 2.305822 7.773848 24 C 8.858205 8.018214 6.988618 1.337625 6.858469 25 C 10.281000 9.329120 8.353362 2.437101 5.387630 26 C 11.262623 10.483770 9.427553 3.715567 4.833259 27 C 12.584114 11.709502 10.697720 4.857957 3.510536 28 C 13.005089 11.905468 11.009322 5.060392 2.592814 29 C 12.172019 10.908072 10.111003 4.217432 3.508306 30 C 10.803353 9.585663 8.760304 2.832601 4.830555 31 C 14.409767 13.258527 12.392398 6.458861 1.162717 32 H 2.152395 2.100522 3.125832 8.970363 16.450345 33 H 2.151525 3.234314 2.134171 6.570338 13.982436 34 H 4.325966 4.225980 3.704784 5.784757 13.142323 35 H 6.759447 5.609792 6.066213 7.793298 14.366502 36 H 6.288899 4.771231 4.185868 2.556315 9.730533 37 H 9.151160 8.853939 7.635469 3.342404 7.711200 38 H 11.097553 10.533121 9.392271 4.074079 5.632857 39 H 13.372885 12.607597 11.548033 5.820750 3.494379 40 H 12.679906 11.262760 10.570841 4.856459 3.489538 41 H 10.222896 8.851412 8.131833 2.472163 5.648355 42 H 4.206397 2.499390 2.052345 4.772717 11.979241 43 H 3.976799 3.231444 2.077108 4.542272 11.800837 11 12 13 14 15 11 C 0.000000 12 C 2.090170 0.000000 13 C 3.469902 2.519062 0.000000 14 C 4.331752 3.271538 1.550421 0.000000 15 C 4.203107 3.796209 2.562611 1.564368 0.000000 16 C 4.371580 4.005345 3.598848 2.566259 1.398832 17 C 4.879034 5.012904 4.740554 3.836581 2.398353 18 C 5.274318 5.763929 5.118883 4.366043 2.801697 19 C 5.107061 5.601110 4.446874 3.866899 2.430899 20 C 4.559998 4.676250 3.165634 2.589753 1.395543 21 C 5.683912 4.646058 2.492568 1.478601 2.431417 22 C 6.834860 5.511351 3.560660 2.568204 3.622054 23 C 8.808334 7.150179 5.612801 4.727200 5.849402 24 C 9.020147 7.587753 5.665868 4.790915 5.768591 25 C 10.385715 9.012721 6.986334 6.161685 7.045812 26 C 11.481731 9.967694 8.096001 7.292697 8.255794 27 C 12.751099 11.292658 9.334159 8.554198 9.453287 28 C 13.028801 11.744452 9.602691 8.841537 9.606225 29 C 12.080303 10.952804 8.693518 7.940921 8.594601 30 C 10.736422 9.583719 7.352762 6.567029 7.262552 31 C 14.403840 13.152794 10.975975 10.236890 10.961047 32 H 1.081911 3.134649 4.457803 5.289880 4.956732 33 H 3.150422 1.080343 2.849212 3.381258 4.191832 34 H 4.515315 3.779801 3.838478 2.795155 2.180985 35 H 6.063831 6.723019 6.193935 5.451413 3.887353 36 H 5.969284 5.258817 2.898592 2.195473 2.670267 37 H 9.629159 7.862831 6.523343 5.672865 6.811994 38 H 11.443430 9.792235 8.131560 7.336213 8.394198 39 H 13.610921 12.069382 10.209235 9.439711 10.385283 40 H 12.480466 11.502008 9.153179 8.437545 8.966338 41 H 10.044262 9.054397 6.728897 5.959933 6.526274 42 H 3.747302 3.333149 1.087933 2.178109 2.827001 43 H 4.106100 2.764748 1.092765 2.154876 3.495234 16 17 18 19 20 16 C 0.000000 17 C 1.387383 0.000000 18 C 2.434124 1.396110 0.000000 19 C 2.803178 2.395700 1.384868 0.000000 20 C 2.395921 2.723930 2.372585 1.369700 0.000000 21 C 3.548675 4.680528 4.983306 4.276842 3.000687 22 C 4.497107 5.666839 6.090059 5.494767 4.297281 23 C 6.440233 7.633085 8.235361 7.801299 6.666944 24 C 6.550380 7.634689 8.006184 7.404569 6.312460 25 C 7.857085 8.852431 9.105391 8.443192 7.429533 26 C 8.980910 10.014841 10.361566 9.766649 8.741365 27 C 10.207373 11.178350 11.435157 10.796520 9.828363 28 C 10.443743 11.311572 11.398681 10.668493 9.784979 29 C 9.501410 10.302801 10.275105 9.475943 8.637705 30 C 8.174389 9.032721 9.072315 8.291712 7.385017 31 C 11.804224 12.624209 12.650698 11.900890 11.070041 32 H 5.027336 5.277244 5.527080 5.430788 5.120134 33 H 4.336419 5.487319 6.384484 6.271343 5.260896 34 H 1.083494 2.130949 3.400203 3.885218 3.398292 35 H 3.398438 2.139097 1.090140 2.177297 3.379717 36 H 3.944788 4.855668 4.847589 3.903720 2.691918 37 H 7.298331 8.497534 9.178786 8.815477 7.695670 38 H 9.026651 10.130617 10.614440 10.106144 9.035608 39 H 11.089940 12.086489 12.403834 11.806435 10.825267 40 H 9.916191 10.618325 10.450704 9.588885 8.844531 41 H 7.506879 8.294480 8.219882 7.367828 6.503888 42 H 4.062413 5.015232 5.095478 4.175075 2.921165 43 H 4.465074 5.699664 6.161325 5.496022 4.179045 21 22 23 24 25 21 C 0.000000 22 C 1.381559 0.000000 23 C 3.790365 2.424526 0.000000 24 C 3.528042 2.224351 1.405808 0.000000 25 C 4.807622 3.606772 2.555856 1.471121 0.000000 26 C 6.023707 4.730309 3.021006 2.508054 1.401670 27 C 7.223408 5.988637 4.406007 3.777383 2.421771 28 C 7.419998 6.334617 5.219450 4.265719 2.794818 29 C 6.477568 5.552719 4.972629 3.757426 2.422203 30 C 5.111015 4.168311 3.797354 2.478569 1.402347 31 C 8.800528 7.749106 6.624143 5.695801 4.224923 32 H 6.614484 7.817946 9.849437 10.016984 11.363776 33 H 4.653847 5.270007 6.593725 7.204561 8.648388 34 H 3.876731 4.599871 6.245395 6.585692 7.955537 35 H 6.019495 7.085381 9.179658 8.917946 9.956336 36 H 1.085236 2.089695 4.459523 3.869240 4.928946 37 H 4.837038 3.487721 1.081738 2.240324 2.943178 38 H 6.205277 4.844665 2.715617 2.747470 2.167806 39 H 8.157536 6.876838 5.059590 4.653659 3.405369 40 H 6.960246 6.195407 5.918203 4.625554 3.406387 41 H 4.483581 3.781369 4.072214 2.669116 2.149975 42 H 2.696278 3.888564 6.089900 5.900682 7.096368 43 H 2.763206 3.472234 5.191793 5.367069 6.680923 26 27 28 29 30 26 C 0.000000 27 C 1.386230 0.000000 28 C 2.410919 1.401558 0.000000 29 C 2.792809 2.429872 1.402372 0.000000 30 C 2.418479 2.791775 2.410236 1.385270 0.000000 31 C 3.717610 2.451034 1.430105 2.452721 3.717599 32 H 12.491496 13.744976 13.974718 12.982544 11.652291 33 H 9.488827 10.841378 11.409054 10.727994 9.360594 34 H 8.964073 10.245284 10.621814 9.793242 8.447001 35 H 11.210124 12.238160 12.147357 11.005536 9.857094 36 H 6.254560 7.328092 7.319356 6.228999 4.929126 37 H 2.887466 4.220560 5.268838 5.307739 4.318730 38 H 1.084620 2.129703 3.386171 3.877295 3.409461 39 H 2.147853 1.084413 2.158784 3.411999 3.876175 40 H 3.877373 3.411835 2.159352 1.084578 2.147909 41 H 3.397671 3.875894 3.396536 2.146038 1.084178 42 H 8.291610 9.444055 9.562317 8.551370 7.264592 43 H 7.679309 8.931412 9.299200 8.499505 7.175750 31 32 33 34 35 31 C 0.000000 32 H 15.336263 0.000000 33 H 12.827570 4.166566 0.000000 34 H 12.008789 5.242900 3.888063 0.000000 35 H 13.356237 6.169075 7.367204 4.264065 0.000000 36 H 8.637420 6.806139 5.435456 4.510060 5.831038 37 H 6.600738 10.685502 7.200252 6.994112 10.107856 38 H 4.578817 12.482660 9.209748 8.880943 11.492463 39 H 2.673570 14.623891 11.551936 11.059549 13.209119 40 H 2.675553 13.333003 11.363896 10.308425 11.121890 41 H 4.595831 10.914275 8.943385 7.894341 8.989560 42 H 10.886341 4.590175 3.831512 4.536652 6.132981 43 H 10.674049 5.133938 2.758820 4.525310 7.244037 36 37 38 39 40 36 H 0.000000 37 H 5.538194 0.000000 38 H 6.608100 2.216916 0.000000 39 H 8.328189 4.662423 2.451512 0.000000 40 H 6.554396 6.332815 4.961823 4.306833 0.000000 41 H 4.123030 4.803311 4.303785 4.960303 2.478665 42 H 2.675357 7.064063 8.457069 10.372220 8.895725 43 H 3.309894 6.021095 7.632634 9.747423 9.038475 41 42 43 41 H 0.000000 42 H 6.535236 0.000000 43 H 6.675319 1.782643 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3146967 0.0583764 0.0551817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5858985370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.003910 -0.002868 0.002849 Rot= 1.000000 0.000099 -0.000009 -0.000162 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= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2523. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1710 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2523. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3000 857. Error on total polarization charges = 0.00986 SCF Done: E(RAPF) = -1753.54641345 A.U. after 10 cycles NFock= 10 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 0.000001062 -0.000131727 0.000116251 2 9 0.000063614 -0.000005032 0.000105186 3 9 -0.000133831 0.000131143 -0.000197803 4 8 -0.000258290 -0.000368760 0.000062723 5 1 0.000211146 -0.000010036 -0.000150022 6 7 -0.000117376 -0.000450662 -0.000011472 7 7 -0.000245554 0.000463697 0.000065431 8 7 0.000117398 0.000019816 -0.000333442 9 7 0.000005118 0.000033400 -0.000321459 10 7 -0.000011632 -0.000142676 0.000175820 11 6 0.000103192 -0.000137436 0.000713886 12 6 0.000041112 -0.000008956 -0.000398940 13 6 0.000122094 -0.000037962 0.000023115 14 6 0.000207069 0.000520937 -0.000146510 15 6 -0.000203388 -0.000494151 -0.000186459 16 6 0.000083122 0.000151432 0.000010125 17 6 -0.000048442 -0.000342098 -0.000143114 18 6 0.000059829 0.000477214 0.000041203 19 6 0.000123317 -0.000336189 0.000088582 20 6 -0.000118587 0.000598748 0.000102332 21 6 -0.000019271 0.000024545 0.000078874 22 6 -0.000022268 0.000178923 0.000133482 23 6 -0.000002282 0.000130361 0.000074403 24 6 0.000026024 -0.000300351 0.000055393 25 6 0.000005970 -0.000013054 0.000051328 26 6 -0.000007695 -0.000129343 0.000061864 27 6 0.000015713 -0.000134446 0.000020531 28 6 -0.000003760 -0.000179642 0.000143323 29 6 0.000004305 0.000160257 -0.000070113 30 6 -0.000029612 0.000144388 0.000106745 31 6 0.000035704 0.000299959 -0.000381060 32 1 -0.000037115 -0.000028347 0.000095961 33 1 0.000029695 0.000053610 -0.000041121 34 1 -0.000012683 -0.000000603 0.000033758 35 1 -0.000002000 -0.000023744 0.000040960 36 1 0.000032918 -0.000062223 0.000017213 37 1 0.000001338 0.000019690 -0.000025364 38 1 -0.000021439 0.000063576 0.000030485 39 1 0.000013537 -0.000005780 -0.000050666 40 1 0.000014842 -0.000018399 -0.000030594 41 1 -0.000015509 -0.000002839 0.000055931 42 1 -0.000002103 -0.000146280 0.000059481 43 1 -0.000005282 0.000039044 -0.000076245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713886 RMS 0.000178454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562962 RMS 0.000127912 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= -4.02D-05 DEPred=-4.72D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 2.1893D-01 1.1358D-01 Trust test= 8.51D-01 RLast= 3.79D-02 DXMaxT set to 1.30D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00832 0.01076 0.01139 0.01180 Eigenvalues --- 0.01297 0.01450 0.01555 0.01642 0.01689 Eigenvalues --- 0.01706 0.01785 0.01821 0.01960 0.02028 Eigenvalues --- 0.02066 0.02067 0.02100 0.02122 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02204 0.02206 0.02247 0.02279 0.02315 Eigenvalues --- 0.02346 0.02446 0.02473 0.02510 0.02621 Eigenvalues --- 0.03277 0.04465 0.05481 0.06733 0.07265 Eigenvalues --- 0.07865 0.08417 0.09397 0.12018 0.12887 Eigenvalues --- 0.15739 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16041 Eigenvalues --- 0.16184 0.17278 0.19297 0.22026 0.22136 Eigenvalues --- 0.22896 0.23005 0.23470 0.23514 0.23616 Eigenvalues --- 0.23738 0.23996 0.24436 0.24870 0.24974 Eigenvalues --- 0.24995 0.24999 0.25203 0.25426 0.25836 Eigenvalues --- 0.26637 0.27498 0.28161 0.31648 0.32128 Eigenvalues --- 0.34257 0.34352 0.34945 0.35088 0.35172 Eigenvalues --- 0.35323 0.35362 0.35391 0.35439 0.35527 Eigenvalues --- 0.35565 0.35782 0.35796 0.35882 0.36889 Eigenvalues --- 0.39597 0.41006 0.41586 0.42338 0.42504 Eigenvalues --- 0.43252 0.43616 0.44271 0.45375 0.45432 Eigenvalues --- 0.46561 0.46626 0.46645 0.47152 0.47975 Eigenvalues --- 0.48731 0.49852 0.51408 0.51783 0.52315 Eigenvalues --- 0.53612 0.54002 0.54126 0.55792 0.56652 Eigenvalues --- 0.59473 0.64043 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.57583685D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91526 -0.03011 0.17575 -0.06090 Iteration 1 RMS(Cart)= 0.00559274 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34935 0.00014 -0.00005 0.00069 0.00064 3.34998 R2 3.18261 0.00001 -0.00000 0.00044 0.00044 3.18305 R3 2.54825 -0.00010 0.00007 -0.00046 -0.00039 2.54786 R4 2.59716 -0.00014 -0.00010 -0.00041 -0.00051 2.59665 R5 1.82789 -0.00020 -0.00000 -0.00014 -0.00014 1.82776 R6 2.65971 0.00039 -0.00012 0.00103 0.00091 2.66062 R7 2.56858 0.00015 -0.00000 0.00018 0.00018 2.56875 R8 2.49657 -0.00045 -0.00002 -0.00046 -0.00048 2.49609 R9 2.55589 -0.00028 -0.00008 -0.00010 -0.00018 2.55572 R10 2.49626 -0.00009 0.00001 -0.00013 -0.00012 2.49614 R11 2.54530 0.00018 -0.00000 0.00027 0.00027 2.54557 R12 2.72480 -0.00009 0.00006 -0.00034 -0.00028 2.72452 R13 2.53737 -0.00013 0.00005 -0.00039 -0.00034 2.53703 R14 2.52775 0.00022 0.00011 0.00024 0.00035 2.52810 R15 2.19722 0.00011 0.00000 0.00004 0.00005 2.19726 R16 2.04452 -0.00010 -0.00002 -0.00013 -0.00015 2.04437 R17 2.04155 -0.00007 -0.00002 -0.00008 -0.00009 2.04146 R18 2.92987 -0.00003 -0.00003 -0.00018 -0.00022 2.92966 R19 2.05590 -0.00013 0.00004 -0.00024 -0.00020 2.05570 R20 2.06503 -0.00007 0.00002 -0.00013 -0.00011 2.06492 R21 2.95623 0.00025 -0.00001 0.00065 0.00064 2.95687 R22 2.79415 0.00019 -0.00002 0.00041 0.00039 2.79454 R23 2.64341 -0.00012 0.00001 -0.00020 -0.00019 2.64322 R24 2.63719 0.00056 -0.00020 0.00108 0.00088 2.63807 R25 2.62177 -0.00005 -0.00000 -0.00001 -0.00002 2.62176 R26 2.04751 0.00000 -0.00003 0.00007 0.00004 2.04755 R27 2.63827 0.00027 -0.00006 0.00063 0.00057 2.63884 R28 2.61702 -0.00015 0.00006 -0.00069 -0.00063 2.61639 R29 2.06007 -0.00004 0.00000 -0.00010 -0.00010 2.05997 R30 2.58836 -0.00027 0.00009 -0.00068 -0.00060 2.58776 R31 2.61077 0.00013 0.00020 -0.00000 0.00020 2.61097 R32 2.05080 -0.00006 0.00003 -0.00016 -0.00013 2.05067 R33 2.65659 -0.00016 -0.00003 -0.00046 -0.00050 2.65609 R34 2.04419 -0.00003 0.00001 -0.00007 -0.00006 2.04413 R35 2.78002 0.00012 -0.00000 0.00023 0.00023 2.78025 R36 2.64877 0.00008 0.00000 0.00011 0.00011 2.64889 R37 2.65005 0.00015 -0.00007 0.00034 0.00027 2.65032 R38 2.61959 -0.00007 0.00006 -0.00023 -0.00017 2.61942 R39 2.04964 -0.00007 -0.00001 -0.00008 -0.00009 2.04955 R40 2.64856 0.00011 -0.00005 0.00025 0.00020 2.64876 R41 2.04924 -0.00004 -0.00000 -0.00004 -0.00004 2.04920 R42 2.65010 0.00006 -0.00001 0.00011 0.00010 2.65020 R43 2.70251 -0.00014 0.00003 -0.00026 -0.00024 2.70227 R44 2.61778 -0.00013 0.00006 -0.00028 -0.00022 2.61756 R45 2.04955 -0.00002 -0.00001 0.00001 -0.00001 2.04955 R46 2.04880 -0.00005 0.00001 -0.00009 -0.00008 2.04872 A1 1.55413 0.00004 0.00020 -0.00033 -0.00012 1.55401 A2 1.90646 0.00011 0.00001 0.00020 0.00021 1.90667 A3 1.78856 -0.00037 -0.00022 -0.00045 -0.00067 1.78790 A4 1.78674 -0.00050 -0.00023 -0.00068 -0.00092 1.78582 A5 1.91498 0.00027 0.00012 0.00032 0.00043 1.91541 A6 2.11361 -0.00025 -0.00008 -0.00056 -0.00063 2.11298 A7 2.25412 -0.00002 -0.00005 0.00022 0.00017 2.25430 A8 1.95777 0.00007 0.00023 -0.00016 0.00007 1.95784 A9 2.00925 0.00052 0.00028 0.00073 0.00101 2.01026 A10 2.15200 -0.00024 -0.00014 -0.00030 -0.00044 2.15156 A11 2.12190 -0.00028 -0.00013 -0.00042 -0.00055 2.12135 A12 1.92524 0.00008 0.00005 0.00008 0.00014 1.92537 A13 2.21597 -0.00005 -0.00006 -0.00002 -0.00008 2.21589 A14 2.14198 -0.00003 0.00000 -0.00006 -0.00006 2.14192 A15 1.95874 -0.00016 0.00005 -0.00046 -0.00041 1.95834 A16 1.87824 0.00007 -0.00025 0.00064 0.00039 1.87863 A17 1.90752 0.00002 0.00019 -0.00018 0.00002 1.90753 A18 1.92079 0.00004 -0.00014 0.00025 0.00011 1.92090 A19 1.88447 0.00007 0.00019 -0.00014 0.00005 1.88452 A20 1.91399 -0.00005 -0.00004 -0.00012 -0.00016 1.91383 A21 1.83696 -0.00015 0.00021 -0.00117 -0.00096 1.83600 A22 1.95528 -0.00009 -0.00010 -0.00080 -0.00089 1.95439 A23 1.95781 0.00012 0.00081 -0.00077 0.00004 1.95785 A24 1.93236 0.00021 -0.00049 0.00137 0.00088 1.93324 A25 1.93259 -0.00004 -0.00025 0.00070 0.00045 1.93303 A26 1.85075 -0.00004 -0.00020 0.00072 0.00051 1.85127 A27 2.09266 -0.00025 0.00007 -0.00073 -0.00067 2.09199 A28 2.12883 0.00035 -0.00018 0.00091 0.00072 2.12955 A29 2.06042 -0.00010 0.00011 -0.00014 -0.00004 2.06039 A30 2.07364 0.00012 0.00001 0.00049 0.00050 2.07413 A31 2.13698 -0.00008 -0.00005 -0.00032 -0.00037 2.13661 A32 2.07109 -0.00004 0.00006 -0.00018 -0.00013 2.07097 A33 2.06422 -0.00006 0.00002 -0.00010 -0.00008 2.06415 A34 2.08914 0.00011 0.00003 0.00026 0.00029 2.08943 A35 2.12874 -0.00006 -0.00008 -0.00015 -0.00023 2.12851 A36 2.07626 -0.00006 0.00002 -0.00078 -0.00076 2.07550 A37 2.06291 0.00002 -0.00004 0.00044 0.00040 2.06331 A38 2.14276 0.00004 0.00001 0.00032 0.00034 2.14310 A39 2.07573 0.00020 0.00002 0.00157 0.00160 2.07733 A40 2.04715 0.00035 -0.00012 0.00137 0.00125 2.04840 A41 2.08762 -0.00025 0.00023 -0.00048 -0.00025 2.08737 A42 2.14785 -0.00010 -0.00011 -0.00094 -0.00106 2.14680 A43 2.22949 0.00034 0.00071 0.00009 0.00079 2.23028 A44 2.04173 -0.00015 -0.00037 0.00015 -0.00022 2.04151 A45 2.01196 -0.00018 -0.00033 -0.00023 -0.00056 2.01139 A46 1.96692 -0.00009 -0.00027 0.00019 -0.00008 1.96684 A47 2.19027 0.00023 0.00043 -0.00001 0.00042 2.19069 A48 2.12470 -0.00014 -0.00015 -0.00023 -0.00038 2.12432 A49 1.94994 0.00001 -0.00007 0.00009 0.00002 1.94995 A50 2.09915 -0.00001 0.00001 -0.00002 -0.00001 2.09914 A51 2.23407 0.00000 0.00006 -0.00006 -0.00000 2.23406 A52 1.99597 -0.00003 -0.00009 0.00021 0.00012 1.99609 A53 2.09975 0.00004 0.00004 -0.00014 -0.00010 2.09965 A54 2.18742 -0.00002 0.00005 -0.00008 -0.00002 2.18740 A55 2.12247 -0.00005 0.00003 -0.00014 -0.00011 2.12236 A56 2.08032 0.00003 -0.00001 0.00012 0.00010 2.08042 A57 2.08040 0.00002 -0.00002 0.00003 0.00001 2.08040 A58 2.10501 -0.00003 0.00002 -0.00003 -0.00001 2.10500 A59 2.10890 0.00004 -0.00002 0.00010 0.00008 2.10898 A60 2.06926 -0.00001 -0.00000 -0.00007 -0.00007 2.06919 A61 2.08954 -0.00003 -0.00001 -0.00006 -0.00007 2.08947 A62 2.09918 -0.00002 0.00003 -0.00011 -0.00008 2.09910 A63 2.09446 0.00006 -0.00002 0.00017 0.00015 2.09461 A64 2.09668 0.00008 -0.00001 0.00016 0.00015 2.09682 A65 2.09256 0.00004 -0.00003 0.00000 -0.00003 2.09253 A66 2.09395 -0.00013 0.00005 -0.00016 -0.00011 2.09384 A67 2.08874 -0.00006 0.00002 -0.00014 -0.00012 2.08863 A68 2.09396 0.00006 -0.00002 0.00017 0.00015 2.09412 A69 2.10048 0.00000 -0.00000 -0.00003 -0.00004 2.10044 A70 2.10599 0.00002 0.00000 0.00004 0.00005 2.10604 A71 2.07926 0.00002 0.00000 0.00004 0.00004 2.07930 A72 2.09793 -0.00005 -0.00000 -0.00008 -0.00008 2.09785 A73 3.14669 -0.00043 0.00298 -0.00822 -0.00523 3.14146 A74 3.14104 0.00002 0.00020 0.00065 0.00085 3.14189 D1 -0.00622 -0.00001 -0.00104 0.00084 -0.00019 -0.00642 D2 3.08128 -0.00003 -0.00084 -0.00030 -0.00113 3.08014 D3 0.00091 -0.00000 0.00106 -0.00099 0.00007 0.00099 D4 3.13446 0.00000 0.00032 -0.00045 -0.00013 3.13433 D5 -2.89373 0.00003 0.00041 0.00359 0.00400 -2.88974 D6 -0.79259 0.00014 -0.00010 0.00407 0.00397 -0.78862 D7 1.28663 0.00011 0.00013 0.00391 0.00404 1.29066 D8 0.00346 -0.00010 -0.00083 -0.00168 -0.00251 0.00095 D9 3.13576 0.00002 0.00022 0.00024 0.00046 3.13621 D10 -0.00487 0.00004 0.00026 0.00070 0.00096 -0.00391 D11 3.13781 0.00005 0.00029 0.00081 0.00111 3.13891 D12 -0.00250 -0.00008 -0.00079 -0.00135 -0.00214 -0.00464 D13 -3.11402 -0.00006 -0.00055 -0.00079 -0.00134 -3.11536 D14 -0.00063 0.00011 0.00102 0.00191 0.00292 0.00229 D15 -3.13310 -0.00001 -0.00001 0.00002 0.00001 -3.13310 D16 0.00491 0.00002 0.00034 0.00041 0.00075 0.00566 D17 -3.13772 0.00002 0.00031 0.00030 0.00062 -3.13710 D18 3.11329 -0.00000 0.00008 -0.00022 -0.00014 3.11315 D19 -0.02934 -0.00001 0.00005 -0.00033 -0.00028 -0.02962 D20 1.78211 -0.00001 -0.00053 0.00035 -0.00019 1.78192 D21 -0.33366 -0.00001 -0.00022 -0.00011 -0.00033 -0.33400 D22 -2.41105 -0.00001 -0.00014 -0.00024 -0.00037 -2.41142 D23 -1.32297 0.00001 -0.00025 0.00103 0.00078 -1.32219 D24 2.84444 0.00001 0.00006 0.00058 0.00063 2.84507 D25 0.76706 0.00001 0.00014 0.00045 0.00059 0.76765 D26 0.01000 0.00001 0.00072 -0.00045 0.00027 0.01027 D27 -3.07981 0.00003 0.00050 0.00064 0.00114 -3.07867 D28 -0.00946 -0.00001 0.00010 -0.00032 -0.00022 -0.00967 D29 -3.14065 -0.00001 -0.00021 0.00004 -0.00017 -3.14082 D30 1.13564 -0.00003 0.00151 0.00329 0.00479 1.14043 D31 -0.98054 0.00006 0.00176 0.00420 0.00597 -0.97458 D32 -3.02820 -0.00000 0.00247 0.00203 0.00450 -3.02369 D33 -3.05640 -0.00002 0.00113 0.00397 0.00509 -3.05130 D34 1.11060 0.00007 0.00138 0.00488 0.00627 1.11687 D35 -0.93705 0.00001 0.00210 0.00271 0.00480 -0.93224 D36 -0.96777 -0.00001 0.00111 0.00388 0.00499 -0.96278 D37 -3.08396 0.00008 0.00136 0.00480 0.00617 -3.07779 D38 1.15158 0.00002 0.00208 0.00263 0.00470 1.15628 D39 -0.03915 0.00003 0.00181 -0.00631 -0.00450 -0.04365 D40 -3.12553 0.00001 0.00195 -0.00688 -0.00492 -3.13046 D41 2.00557 -0.00008 0.00169 -0.00739 -0.00570 1.99988 D42 -1.08081 -0.00010 0.00184 -0.00796 -0.00612 -1.08693 D43 -2.18035 -0.00004 0.00100 -0.00536 -0.00436 -2.18471 D44 1.01645 -0.00006 0.00114 -0.00592 -0.00478 1.01167 D45 0.11172 0.00002 0.00121 0.00087 0.00208 0.11380 D46 -3.02488 -0.00001 0.00122 -0.00038 0.00084 -3.02404 D47 -1.93475 0.00016 0.00060 0.00237 0.00296 -1.93179 D48 1.21183 0.00013 0.00061 0.00112 0.00172 1.21355 D49 2.25132 -0.00005 0.00145 -0.00010 0.00134 2.25267 D50 -0.88528 -0.00008 0.00146 -0.00135 0.00010 -0.88518 D51 -3.10982 -0.00001 0.00010 -0.00040 -0.00029 -3.11011 D52 -0.02736 0.00000 0.00035 -0.00065 -0.00030 -0.02766 D53 -0.02129 0.00002 -0.00004 0.00018 0.00014 -0.02115 D54 3.06117 0.00004 0.00020 -0.00008 0.00013 3.06129 D55 0.05030 0.00004 0.00009 0.00159 0.00168 0.05199 D56 -3.12764 -0.00001 0.00015 -0.00023 -0.00008 -3.12772 D57 -3.03706 0.00003 0.00024 0.00105 0.00129 -3.03577 D58 0.06818 -0.00002 0.00030 -0.00077 -0.00048 0.06770 D59 3.13898 0.00002 0.00031 -0.00007 0.00024 3.13922 D60 -0.05279 -0.00001 -0.00024 0.00020 -0.00004 -0.05283 D61 0.05426 0.00000 0.00008 0.00018 0.00026 0.05453 D62 -3.13750 -0.00002 -0.00047 0.00045 -0.00002 -3.13752 D63 -3.10992 -0.00002 -0.00029 0.00017 -0.00012 -3.11003 D64 0.08396 -0.00000 -0.00012 0.00053 0.00041 0.08438 D65 0.08254 0.00000 0.00027 -0.00008 0.00018 0.08273 D66 -3.00676 0.00003 0.00044 0.00027 0.00071 -3.00605 D67 -0.03603 -0.00001 -0.00002 -0.00046 -0.00048 -0.03651 D68 3.05075 -0.00003 -0.00020 -0.00083 -0.00103 3.04972 D69 3.06539 -0.00002 -0.00022 -0.00092 -0.00113 3.06426 D70 -0.03904 0.00002 -0.00027 0.00091 0.00064 -0.03840 D71 0.07675 0.00004 0.00043 0.00032 0.00075 0.07750 D72 -3.12352 0.00001 0.00065 -0.00091 -0.00026 -3.12378 D73 -3.06976 0.00007 0.00042 0.00156 0.00197 -3.06778 D74 0.01315 0.00004 0.00064 0.00033 0.00097 0.01412 D75 0.00462 0.00001 -0.00091 0.00098 0.00006 0.00469 D76 3.13522 0.00000 -0.00058 0.00060 0.00001 3.13523 D77 -3.12815 0.00001 -0.00011 0.00039 0.00029 -3.12787 D78 0.00244 0.00000 0.00023 0.00001 0.00024 0.00268 D79 -3.06069 -0.00002 0.00050 -0.00149 -0.00099 -3.06169 D80 0.08042 -0.00002 0.00044 -0.00127 -0.00083 0.07959 D81 0.09250 -0.00001 0.00015 -0.00109 -0.00094 0.09156 D82 -3.04957 -0.00001 0.00009 -0.00087 -0.00078 -3.05035 D83 -3.13900 0.00000 -0.00002 0.00017 0.00015 -3.13886 D84 0.00936 -0.00000 -0.00001 0.00004 0.00003 0.00939 D85 0.00307 -0.00000 0.00004 -0.00006 -0.00001 0.00305 D86 -3.13176 -0.00001 0.00006 -0.00019 -0.00013 -3.13189 D87 3.13923 -0.00000 0.00002 -0.00012 -0.00010 3.13913 D88 -0.00102 -0.00000 0.00005 -0.00015 -0.00010 -0.00112 D89 -0.00283 0.00000 -0.00004 0.00010 0.00005 -0.00277 D90 3.14010 0.00000 -0.00001 0.00007 0.00006 3.14016 D91 -0.00111 0.00000 -0.00001 0.00001 0.00000 -0.00110 D92 -3.14049 -0.00000 -0.00001 -0.00007 -0.00007 -3.14056 D93 3.13387 0.00000 -0.00002 0.00014 0.00012 3.13399 D94 -0.00551 0.00000 -0.00002 0.00006 0.00004 -0.00547 D95 -0.00113 -0.00000 -0.00003 -0.00001 -0.00003 -0.00117 D96 3.14131 -0.00000 -0.00001 -0.00013 -0.00013 3.14118 D97 3.13826 0.00000 -0.00003 0.00007 0.00004 3.13830 D98 -0.00248 -0.00000 -0.00001 -0.00005 -0.00005 -0.00254 D99 0.00137 0.00000 0.00002 0.00005 0.00007 0.00144 D100 -3.14108 0.00000 0.00001 -0.00000 0.00001 -3.14107 D101 -3.14107 0.00000 0.00000 0.00017 0.00017 -3.14091 D102 -0.00034 0.00000 -0.00001 0.00011 0.00010 -0.00023 D103 0.00063 -0.00000 0.00001 -0.00009 -0.00008 0.00054 D104 3.14087 -0.00000 -0.00002 -0.00007 -0.00009 3.14078 D105 -3.14011 -0.00000 0.00002 -0.00004 -0.00002 -3.14012 D106 0.00014 -0.00000 -0.00001 -0.00001 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.000563 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.025749 0.000006 NO RMS Displacement 0.005594 0.000004 NO Predicted change in Energy=-7.855188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183268 5.352557 7.722013 2 9 0 -0.338732 7.439432 1.430678 3 9 0 2.939881 10.161664 4.816450 4 8 0 2.699572 5.928144 5.034585 5 1 0 1.752016 5.741088 4.983239 6 7 0 5.188194 6.069856 1.648265 7 7 0 4.921384 8.135764 2.532126 8 7 0 4.745035 7.186391 3.479043 9 7 0 1.870142 7.725573 8.747672 10 7 0 -0.082036 9.146557 15.958694 11 6 0 5.185661 7.415626 1.456795 12 6 0 4.903494 5.964843 2.933808 13 6 0 4.398756 7.541230 4.832863 14 6 0 2.893426 7.319415 5.129904 15 6 0 2.004914 8.105720 4.109816 16 6 0 1.190492 7.407198 3.212469 17 6 0 0.440138 8.124496 2.292002 18 6 0 0.427149 9.520766 2.276730 19 6 0 1.261422 10.207555 3.142321 20 6 0 2.041303 9.498112 4.016216 21 6 0 2.540728 7.841790 6.467664 22 6 0 2.188540 7.120529 7.592272 23 6 0 1.758779 5.501294 9.345246 24 6 0 1.635834 6.847672 9.729572 25 6 0 1.270244 7.318489 11.074648 26 6 0 1.111261 6.428948 12.146231 27 6 0 0.763235 6.894786 13.404505 28 6 0 0.569679 8.268021 13.608027 29 6 0 0.728841 9.166968 12.543436 30 6 0 1.076458 8.690724 11.290039 31 6 0 0.210086 8.752629 14.904440 32 1 0 5.389302 7.879554 0.500938 33 1 0 4.803920 5.053130 3.504686 34 1 0 1.164193 6.324701 3.173552 35 1 0 -0.279406 10.022449 1.615377 36 1 0 2.552973 8.919495 6.594097 37 1 0 1.608065 4.618917 9.952520 38 1 0 1.263385 5.363567 12.011608 39 1 0 0.642620 6.201837 14.229840 40 1 0 0.578928 10.229084 12.703850 41 1 0 1.200997 9.377935 10.460835 42 1 0 4.656867 8.588329 4.975449 43 1 0 4.973990 6.923163 5.526480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.091997 0.000000 3 F 5.669415 5.442729 0.000000 4 O 2.796451 4.950093 4.245942 0.000000 5 H 2.799611 4.458283 4.580430 0.967206 0.000000 6 N 6.814288 5.698244 5.642269 4.204817 4.799735 7 N 6.494493 5.419121 3.639884 4.009031 4.667689 8 N 5.284732 5.486758 3.728202 2.861261 3.648242 9 N 2.604079 7.648490 4.746935 4.207816 4.257123 10 N 9.347137 14.630223 11.589307 11.723126 11.637079 11 C 7.247315 5.524506 4.885851 4.603675 5.199019 12 C 5.540887 5.649313 5.001342 3.044977 3.765905 13 C 4.248042 5.833439 2.999210 2.351587 3.204427 14 C 3.330448 4.913809 2.859858 1.407942 1.953317 15 C 4.545293 3.621381 2.366516 2.465681 2.533439 16 C 5.054023 2.348263 3.635959 2.790167 2.495368 17 C 6.340912 1.348269 4.095315 4.177411 3.826802 18 C 7.078773 2.373673 3.629704 5.067208 4.833883 19 C 6.737536 3.626667 2.371084 4.895130 4.855821 20 C 5.562258 4.072804 1.374089 3.770287 3.890251 21 C 2.810240 5.815876 2.875352 2.396036 2.690453 22 C 1.772734 6.667386 4.185476 2.867874 2.983365 23 C 1.684399 8.414055 6.604851 4.432730 4.368599 24 C 2.562293 8.551066 6.068101 4.901017 4.875008 25 C 3.992326 9.778015 7.073639 6.360692 6.310750 26 C 4.677769 10.860324 8.426311 7.304043 7.224416 27 C 6.056870 12.036756 9.442720 8.645192 8.557244 28 C 6.763783 12.239264 9.300299 9.138674 9.064782 29 C 6.317531 11.296790 8.098422 8.411694 8.363021 30 C 5.009910 10.038699 6.895170 7.028303 6.995174 31 C 8.187869 13.548725 10.545364 10.563584 10.482231 32 H 8.295076 5.819664 5.461806 5.621085 6.155802 33 H 4.974266 6.036788 5.593969 2.744908 3.460278 34 H 4.761520 2.557151 4.535908 2.445012 1.990252 35 H 8.072401 2.590291 4.542032 6.109715 5.813710 36 H 3.759245 6.100281 2.202887 3.376648 3.652214 37 H 2.417488 9.185157 7.673004 5.204954 5.096444 38 H 4.387133 10.901013 8.809238 7.145644 7.055442 39 H 6.741415 12.896249 10.467548 9.426488 9.324306 40 H 7.153539 11.649406 8.233451 9.045045 9.007002 41 H 4.966858 9.363349 5.957939 6.602347 6.598057 42 H 4.912487 6.232285 2.334246 3.303193 4.067555 43 H 3.882692 6.728086 3.889683 2.530811 3.474699 6 7 8 9 10 6 N 0.000000 7 N 2.262824 0.000000 8 N 2.189701 1.352428 0.000000 9 N 8.009522 6.936234 6.026124 0.000000 10 N 15.557307 14.364145 13.523482 7.604541 0.000000 11 C 1.359324 1.320901 2.082352 8.015337 15.525780 12 C 1.320872 2.207841 1.347059 6.789875 14.304771 13 C 3.595806 2.433105 1.441752 4.664075 12.101186 14 C 4.353064 3.395215 2.484249 3.781576 11.377808 15 C 4.509684 3.315992 2.958260 4.655360 12.076200 16 C 4.496314 3.861765 3.571358 5.585853 12.927141 17 C 5.213442 4.487689 4.563031 6.624177 13.714801 18 C 5.913653 4.709735 5.053613 6.868627 13.696549 19 C 5.896803 4.249703 4.623460 6.160417 12.930198 20 C 5.221403 3.514738 3.597608 5.055479 12.134865 21 C 5.777148 4.608948 3.770991 2.379417 9.932823 22 C 6.740405 5.839882 4.843414 1.342536 8.902658 23 C 8.445571 7.959969 6.794823 2.305843 7.772660 24 C 8.861816 8.016062 6.989347 1.337811 6.858420 25 C 10.284266 9.325955 8.353732 2.437296 5.387430 26 C 11.267548 10.481473 9.428583 3.715823 4.831587 27 C 12.588485 11.706359 10.698343 4.858142 3.508396 28 C 13.007633 11.900857 11.009079 5.060485 2.592720 29 C 12.173031 10.902620 10.110179 4.217584 3.510261 30 C 10.804588 9.580839 8.759745 2.832857 4.831795 31 C 14.411975 13.253339 12.391875 6.458826 1.162741 32 H 2.152163 2.100075 3.124846 8.967542 16.446369 33 H 2.151209 3.234548 2.134227 6.575554 13.990391 34 H 4.310920 4.219935 3.695709 5.790649 13.152027 35 H 6.746756 5.607871 6.063125 7.795244 14.371391 36 H 6.286978 4.766887 4.184776 2.555307 9.730905 37 H 9.158777 8.854859 7.637958 3.342402 7.709092 38 H 11.104137 10.532170 9.394107 4.074372 5.630334 39 H 13.378180 12.604935 11.548973 5.820889 3.490765 40 H 12.679529 11.256237 10.569365 4.856557 3.493244 41 H 10.222648 8.845829 8.130713 2.472446 5.650324 42 H 4.206563 2.498922 2.052422 4.768632 11.974995 43 H 3.976754 3.230994 2.076946 4.544646 11.804151 11 12 13 14 15 11 C 0.000000 12 C 2.089487 0.000000 13 C 3.468837 2.519159 0.000000 14 C 4.330742 3.270791 1.550307 0.000000 15 C 4.199036 3.790529 2.563576 1.564707 0.000000 16 C 4.363925 3.993047 3.596748 2.565980 1.398731 17 C 4.870325 4.999756 4.739918 3.836726 2.398609 18 C 5.267575 5.754476 5.121136 4.366815 2.802125 19 C 5.102502 5.595424 4.450852 3.867206 2.430337 20 C 4.557892 4.674156 3.170786 2.590972 1.396009 21 C 5.682086 4.646905 2.493026 1.478808 2.432325 22 C 6.834757 5.514334 3.560391 2.568984 3.623785 23 C 8.811121 7.156162 5.611811 4.728858 5.852636 24 C 9.020127 7.592061 5.665026 4.791766 5.770664 25 C 10.384750 9.016992 6.985491 6.162362 7.047578 26 C 11.482087 9.973222 8.095070 7.293688 8.257975 27 C 12.750564 11.297877 9.333164 8.554942 9.455124 28 C 13.026370 11.748426 9.601748 8.841845 9.607406 29 C 12.076591 10.955650 8.692769 7.940990 8.595379 30 C 10.733318 9.586617 7.352151 6.567276 7.263598 31 C 14.400802 13.156590 10.974931 10.236990 10.961925 32 H 1.081832 3.133844 4.456592 5.288712 4.952699 33 H 3.149757 1.080295 2.849360 3.380439 4.185561 34 H 4.506615 3.764218 3.833490 2.794104 2.180695 35 H 6.057032 6.713037 6.196278 5.452078 3.887698 36 H 5.965278 5.258577 2.899737 2.195455 2.671001 37 H 9.633178 7.869796 6.522174 5.674722 6.815605 38 H 11.445492 9.798897 8.130631 7.337590 8.396880 39 H 13.611142 12.075245 10.208120 9.440548 10.387276 40 H 12.475327 11.503883 9.152490 8.437282 8.966578 41 H 10.039968 9.056148 6.728538 5.959920 6.526887 42 H 3.746436 3.333437 1.087828 2.178009 2.831093 43 H 4.104834 2.765013 1.092706 2.154770 3.495825 16 17 18 19 20 16 C 0.000000 17 C 1.387374 0.000000 18 C 2.434228 1.396414 0.000000 19 C 2.802133 2.395138 1.384536 0.000000 20 C 2.396207 2.724603 2.373145 1.369385 0.000000 21 C 3.550818 4.682794 4.984988 4.276842 3.000405 22 C 4.501217 5.670778 6.092506 5.494665 4.296832 23 C 6.447200 7.639912 8.239740 7.802086 6.667304 24 C 6.556221 7.640511 8.009444 7.404112 6.311234 25 C 7.863084 8.858532 9.108468 8.442073 7.427432 26 C 8.987512 10.021533 10.365057 9.765799 8.739674 27 C 10.213849 11.185003 11.438360 10.795140 9.826023 28 C 10.449595 11.317676 11.401227 10.666363 9.781699 29 C 9.506674 10.308346 10.277229 9.473512 8.633985 30 C 8.179705 9.038262 9.074707 8.289771 7.381822 31 C 11.809893 12.630165 12.652913 11.898301 11.066279 32 H 5.020510 5.268978 5.519962 5.425485 5.117226 33 H 4.322487 5.472338 6.373678 6.264878 5.258477 34 H 1.083516 2.130880 3.400346 3.884197 3.398520 35 H 3.398652 2.139577 1.090089 2.177148 3.380036 36 H 3.946999 4.858407 4.849774 3.904095 2.691111 37 H 7.305968 8.505097 9.183705 8.816567 7.696359 38 H 9.033637 10.137614 10.618354 10.105864 9.034707 39 H 11.096645 12.093370 12.407198 11.805159 10.823117 40 H 9.920855 10.623329 10.452252 9.585880 8.840127 41 H 7.511507 8.299389 8.221850 7.365635 6.500283 42 H 4.064349 5.019645 5.103238 4.184651 2.930702 43 H 4.461367 5.697444 6.162968 5.500419 4.184724 21 22 23 24 25 21 C 0.000000 22 C 1.381665 0.000000 23 C 3.790758 2.424775 0.000000 24 C 3.528051 2.224406 1.405545 0.000000 25 C 4.807522 3.606854 2.555718 1.471243 0.000000 26 C 6.023755 4.730471 3.020817 2.508137 1.401731 27 C 7.223299 5.988697 4.405736 3.777404 2.421738 28 C 7.419669 6.334568 5.219198 4.265734 2.794711 29 C 6.477193 5.552716 4.972560 3.757605 2.422256 30 C 5.110780 4.168419 3.797399 2.478870 1.402488 31 C 8.800040 7.748924 6.623765 5.695690 4.224689 32 H 6.611930 7.817162 9.851832 10.016036 11.361548 33 H 4.655953 5.274724 6.601960 7.211543 8.655810 34 H 3.879121 4.605183 6.254705 6.593734 7.964055 35 H 6.021057 7.087677 9.184003 8.921183 9.959448 36 H 1.085165 2.089365 4.459110 3.868436 4.927875 37 H 4.837457 3.487948 1.081704 2.240050 2.942955 38 H 6.205522 4.844931 2.715487 2.747540 2.167871 39 H 8.157428 6.876857 5.059232 4.653600 3.405299 40 H 6.959730 6.195336 5.918130 4.625724 3.406432 41 H 4.483307 3.781505 4.072347 2.669468 2.150088 42 H 2.694823 3.885208 6.084721 5.895609 7.090976 43 H 2.765948 3.473498 5.190595 5.367958 6.682529 26 27 28 29 30 26 C 0.000000 27 C 1.386138 0.000000 28 C 2.410880 1.401662 0.000000 29 C 2.792985 2.430109 1.402424 0.000000 30 C 2.418658 2.791857 2.410098 1.385153 0.000000 31 C 3.717436 2.450992 1.429979 2.452575 3.717302 32 H 12.490746 13.743081 13.970520 12.976867 11.647459 33 H 9.497627 10.850126 11.416734 10.734474 9.366845 34 H 8.973441 10.254665 10.630531 9.801159 8.454768 35 H 11.213656 12.241442 12.150004 11.007764 9.859560 36 H 6.253603 7.326954 7.317997 6.227626 4.927910 37 H 2.887109 4.220132 5.268485 5.307602 4.318700 38 H 1.084574 2.129540 3.386093 3.877426 3.409630 39 H 2.147703 1.084392 2.158955 3.412242 3.876236 40 H 3.877545 3.412100 2.159489 1.084573 2.147778 41 H 3.397814 3.875933 3.396364 2.145848 1.084135 42 H 8.285793 9.438084 9.556626 8.546264 7.259742 43 H 7.680237 8.932779 9.301505 8.502565 7.178693 31 32 33 34 35 31 C 0.000000 32 H 15.331256 0.000000 33 H 12.835264 4.165794 0.000000 34 H 12.017441 5.235645 3.869645 0.000000 35 H 13.358564 6.161836 7.355530 4.264414 0.000000 36 H 8.635900 6.800943 5.436911 4.512404 5.833226 37 H 6.600260 10.689336 7.209479 7.004364 10.112796 38 H 4.578609 12.483946 9.219517 8.890717 11.496391 39 H 2.673708 14.622875 11.561352 11.069265 13.212565 40 H 2.675549 13.325578 11.369506 10.315683 11.123563 41 H 4.595491 10.908098 8.948353 7.901145 8.991614 42 H 10.880520 4.589125 3.831762 4.535374 6.141138 43 H 10.676510 5.132566 2.759275 4.517630 7.245721 36 37 38 39 40 36 H 0.000000 37 H 5.537764 0.000000 38 H 6.607351 2.216563 0.000000 39 H 8.327045 4.661886 2.451244 0.000000 40 H 6.552935 6.332686 4.961949 4.307137 0.000000 41 H 4.121853 4.803368 4.303945 4.960321 2.478414 42 H 2.675082 7.058516 8.451174 10.365967 8.890998 43 H 3.314585 6.019039 7.632681 9.748310 9.042142 41 42 43 41 H 0.000000 42 H 6.531154 0.000000 43 H 6.679016 1.782408 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151390 0.0583496 0.0551672 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4913303038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.004932 -0.002175 0.001311 Rot= 1.000000 0.000033 0.000007 -0.000172 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= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1986. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3414 2712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3007 858. Error on total polarization charges = 0.00986 SCF Done: E(RAPF) = -1753.54642029 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000053531 0.000014474 0.000033904 2 9 -0.000007493 -0.000040947 0.000009947 3 9 0.000000451 -0.000053244 -0.000102239 4 8 -0.000153139 -0.000200544 0.000161881 5 1 0.000144504 0.000008017 -0.000020062 6 7 0.000140751 -0.000120474 -0.000028827 7 7 0.000175426 0.000083453 0.000051356 8 7 -0.000022629 -0.000020090 -0.000119699 9 7 -0.000000551 0.000009985 -0.000119638 10 7 -0.000034633 0.000033406 0.000054766 11 6 -0.000229726 0.000003101 0.000094696 12 6 -0.000035493 0.000017689 -0.000049024 13 6 -0.000070958 0.000019923 0.000018845 14 6 -0.000046355 0.000234015 -0.000046626 15 6 -0.000011302 -0.000108316 0.000032938 16 6 0.000051128 0.000096319 -0.000016429 17 6 -0.000015440 -0.000062061 -0.000083932 18 6 0.000002536 0.000094812 0.000022362 19 6 0.000036534 -0.000028269 0.000071662 20 6 -0.000005163 0.000135123 0.000009280 21 6 0.000044761 -0.000126235 0.000004951 22 6 0.000037182 0.000023088 -0.000001513 23 6 0.000038882 0.000039223 -0.000067451 24 6 -0.000020117 -0.000083291 0.000090799 25 6 -0.000007492 0.000027184 0.000019215 26 6 0.000010844 -0.000062387 -0.000025909 27 6 -0.000016142 -0.000024459 0.000085635 28 6 -0.000018354 0.000000991 0.000001557 29 6 -0.000010127 0.000075801 -0.000000809 30 6 0.000019406 -0.000001104 -0.000000312 31 6 0.000072731 -0.000064709 -0.000088526 32 1 -0.000008289 -0.000012255 0.000021807 33 1 0.000008910 0.000036389 0.000006963 34 1 -0.000016427 0.000023338 0.000009298 35 1 -0.000006982 -0.000021447 0.000007053 36 1 -0.000012888 -0.000010361 -0.000006746 37 1 0.000010135 -0.000001228 -0.000016293 38 1 -0.000013063 0.000035401 0.000016868 39 1 0.000006032 0.000004804 -0.000025322 40 1 0.000009854 -0.000020365 -0.000015146 41 1 -0.000005839 0.000001029 0.000019908 42 1 0.000038885 -0.000005588 0.000001347 43 1 -0.000026819 0.000049811 -0.000012535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234015 RMS 0.000064508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181898 RMS 0.000040049 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= -6.85D-06 DEPred=-7.86D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 2.1893D-01 7.1736D-02 Trust test= 8.71D-01 RLast= 2.39D-02 DXMaxT set to 1.30D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00805 0.01045 0.01141 0.01179 Eigenvalues --- 0.01295 0.01439 0.01557 0.01656 0.01693 Eigenvalues --- 0.01713 0.01785 0.01820 0.01971 0.02028 Eigenvalues --- 0.02066 0.02067 0.02089 0.02129 0.02136 Eigenvalues --- 0.02146 0.02171 0.02172 0.02198 0.02203 Eigenvalues --- 0.02206 0.02228 0.02253 0.02280 0.02313 Eigenvalues --- 0.02355 0.02445 0.02498 0.02511 0.02988 Eigenvalues --- 0.03591 0.04477 0.05487 0.06783 0.07301 Eigenvalues --- 0.07803 0.08436 0.09415 0.11540 0.12901 Eigenvalues --- 0.15834 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16018 0.16040 Eigenvalues --- 0.16117 0.17562 0.20362 0.21957 0.22051 Eigenvalues --- 0.22706 0.22973 0.23465 0.23550 0.23671 Eigenvalues --- 0.23769 0.23995 0.24509 0.24818 0.24973 Eigenvalues --- 0.24999 0.24999 0.25125 0.25597 0.25838 Eigenvalues --- 0.26281 0.27678 0.28172 0.31747 0.33640 Eigenvalues --- 0.34329 0.34361 0.34947 0.35089 0.35296 Eigenvalues --- 0.35355 0.35369 0.35436 0.35502 0.35533 Eigenvalues --- 0.35760 0.35791 0.35827 0.35894 0.36974 Eigenvalues --- 0.39541 0.40955 0.41582 0.41609 0.42351 Eigenvalues --- 0.43312 0.43689 0.44260 0.45379 0.45442 Eigenvalues --- 0.46558 0.46613 0.46706 0.46849 0.48046 Eigenvalues --- 0.48758 0.49579 0.51426 0.51831 0.52162 Eigenvalues --- 0.53398 0.53747 0.54168 0.55604 0.56700 Eigenvalues --- 0.59443 0.63341 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.69944781D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98129 0.11530 -0.02636 -0.07114 0.00092 Iteration 1 RMS(Cart)= 0.00174095 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000172 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 3.34998 -0.00003 0.00014 -0.00001 0.00013 3.35011 R2 3.18305 -0.00007 0.00010 -0.00012 -0.00002 3.18303 R3 2.54786 0.00002 -0.00010 -0.00000 -0.00010 2.54776 R4 2.59665 -0.00009 0.00013 -0.00036 -0.00023 2.59642 R5 1.82776 -0.00014 0.00008 -0.00032 -0.00023 1.82752 R6 2.66062 0.00018 0.00012 0.00052 0.00064 2.66126 R7 2.56875 0.00006 -0.00002 0.00015 0.00013 2.56888 R8 2.49609 -0.00004 -0.00001 -0.00016 -0.00018 2.49591 R9 2.55572 -0.00006 0.00008 -0.00019 -0.00011 2.55561 R10 2.49614 -0.00002 -0.00000 -0.00006 -0.00006 2.49608 R11 2.54557 -0.00000 0.00004 0.00004 0.00008 2.54565 R12 2.72452 0.00003 -0.00009 0.00005 -0.00004 2.72448 R13 2.53703 -0.00003 -0.00001 -0.00011 -0.00011 2.53691 R14 2.52810 0.00011 -0.00011 0.00033 0.00022 2.52832 R15 2.19726 0.00007 -0.00002 0.00007 0.00005 2.19731 R16 2.04437 -0.00003 0.00003 -0.00012 -0.00009 2.04428 R17 2.04146 -0.00003 0.00003 -0.00011 -0.00008 2.04138 R18 2.92966 -0.00001 -0.00001 -0.00009 -0.00010 2.92956 R19 2.05570 0.00000 0.00002 -0.00005 -0.00003 2.05566 R20 2.06492 -0.00005 0.00003 -0.00017 -0.00014 2.06478 R21 2.95687 0.00002 -0.00033 0.00031 -0.00002 2.95684 R22 2.79454 -0.00009 0.00013 -0.00021 -0.00008 2.79446 R23 2.64322 -0.00004 0.00002 -0.00013 -0.00011 2.64311 R24 2.63807 0.00006 -0.00003 0.00024 0.00020 2.63828 R25 2.62176 0.00000 0.00003 -0.00002 0.00001 2.62177 R26 2.04755 -0.00002 0.00003 -0.00007 -0.00004 2.04751 R27 2.63884 0.00007 -0.00001 0.00028 0.00027 2.63911 R28 2.61639 0.00002 -0.00005 -0.00006 -0.00012 2.61628 R29 2.05997 -0.00001 0.00000 -0.00005 -0.00005 2.05992 R30 2.58776 -0.00006 -0.00006 -0.00020 -0.00025 2.58751 R31 2.61097 -0.00004 -0.00012 0.00008 -0.00003 2.61094 R32 2.05067 -0.00001 0.00001 -0.00002 -0.00001 2.05065 R33 2.65609 -0.00002 0.00002 -0.00017 -0.00015 2.65594 R34 2.04413 -0.00001 0.00000 -0.00004 -0.00004 2.04409 R35 2.78025 0.00004 -0.00001 0.00016 0.00014 2.78039 R36 2.64889 0.00003 -0.00003 0.00010 0.00008 2.64897 R37 2.65032 0.00001 0.00002 0.00006 0.00009 2.65041 R38 2.61942 0.00002 -0.00003 0.00002 -0.00001 2.61941 R39 2.04955 -0.00004 0.00004 -0.00014 -0.00010 2.04945 R40 2.64876 0.00001 0.00001 0.00005 0.00006 2.64882 R41 2.04920 -0.00002 0.00002 -0.00008 -0.00006 2.04915 R42 2.65020 0.00003 -0.00001 0.00008 0.00007 2.65027 R43 2.70227 -0.00005 0.00001 -0.00017 -0.00016 2.70211 R44 2.61756 -0.00001 -0.00002 -0.00005 -0.00007 2.61749 R45 2.04955 -0.00002 0.00003 -0.00008 -0.00005 2.04950 R46 2.04872 -0.00001 0.00001 -0.00006 -0.00005 2.04867 A1 1.55401 0.00002 -0.00011 0.00007 -0.00003 1.55397 A2 1.90667 0.00004 -0.00020 0.00040 0.00021 1.90687 A3 1.78790 -0.00010 0.00023 -0.00067 -0.00044 1.78745 A4 1.78582 -0.00009 0.00025 -0.00072 -0.00047 1.78535 A5 1.91541 0.00005 -0.00015 0.00036 0.00021 1.91562 A6 2.11298 -0.00002 0.00003 -0.00025 -0.00021 2.11277 A7 2.25430 -0.00003 0.00012 -0.00011 0.00001 2.25431 A8 1.95784 -0.00000 -0.00006 0.00012 0.00005 1.95789 A9 2.01026 0.00011 -0.00028 0.00084 0.00056 2.01082 A10 2.15156 -0.00005 0.00013 -0.00041 -0.00028 2.15128 A11 2.12135 -0.00005 0.00014 -0.00044 -0.00030 2.12105 A12 1.92537 0.00003 -0.00004 0.00019 0.00014 1.92551 A13 2.21589 0.00001 0.00001 0.00004 0.00005 2.21594 A14 2.14192 -0.00004 0.00004 -0.00023 -0.00019 2.14173 A15 1.95834 0.00002 0.00001 -0.00000 0.00000 1.95834 A16 1.87863 -0.00002 0.00006 0.00002 0.00008 1.87871 A17 1.90753 0.00000 -0.00001 0.00005 0.00004 1.90757 A18 1.92090 0.00003 -0.00005 0.00031 0.00025 1.92115 A19 1.88452 -0.00002 -0.00011 -0.00004 -0.00015 1.88437 A20 1.91383 -0.00001 0.00010 -0.00034 -0.00024 1.91359 A21 1.83600 0.00004 0.00002 -0.00012 -0.00010 1.83590 A22 1.95439 0.00008 0.00006 0.00059 0.00064 1.95503 A23 1.95785 -0.00013 -0.00030 -0.00043 -0.00072 1.95713 A24 1.93324 -0.00008 0.00015 -0.00005 0.00010 1.93334 A25 1.93303 0.00002 0.00012 -0.00019 -0.00007 1.93296 A26 1.85127 0.00007 -0.00005 0.00020 0.00015 1.85142 A27 2.09199 0.00006 0.00025 0.00020 0.00045 2.09244 A28 2.12955 -0.00002 -0.00024 -0.00008 -0.00033 2.12923 A29 2.06039 -0.00004 -0.00001 -0.00013 -0.00013 2.06025 A30 2.07413 0.00006 -0.00007 0.00034 0.00027 2.07441 A31 2.13661 -0.00003 0.00011 -0.00018 -0.00006 2.13654 A32 2.07097 -0.00003 -0.00006 -0.00012 -0.00019 2.07078 A33 2.06415 -0.00003 0.00003 -0.00013 -0.00010 2.06404 A34 2.08943 0.00007 -0.00009 0.00036 0.00027 2.08970 A35 2.12851 -0.00005 0.00007 -0.00028 -0.00021 2.12831 A36 2.07550 -0.00001 -0.00003 -0.00018 -0.00020 2.07530 A37 2.06331 -0.00002 0.00004 -0.00004 0.00001 2.06331 A38 2.14310 0.00002 -0.00001 0.00021 0.00020 2.14330 A39 2.07733 0.00001 -0.00000 0.00039 0.00039 2.07772 A40 2.04840 -0.00002 -0.00014 0.00015 0.00001 2.04840 A41 2.08737 -0.00000 0.00010 0.00006 0.00015 2.08752 A42 2.14680 0.00002 0.00006 -0.00025 -0.00019 2.14661 A43 2.23028 -0.00012 -0.00030 0.00019 -0.00011 2.23017 A44 2.04151 0.00006 0.00011 -0.00009 0.00001 2.04152 A45 2.01139 0.00006 0.00019 -0.00009 0.00010 2.01149 A46 1.96684 0.00000 0.00008 -0.00012 -0.00004 1.96680 A47 2.19069 -0.00007 -0.00016 0.00010 -0.00007 2.19062 A48 2.12432 0.00007 0.00008 0.00005 0.00013 2.12445 A49 1.94995 0.00003 0.00001 0.00010 0.00011 1.95006 A50 2.09914 -0.00003 0.00007 -0.00019 -0.00011 2.09902 A51 2.23406 -0.00000 -0.00009 0.00008 -0.00001 2.23406 A52 1.99609 -0.00005 0.00007 -0.00018 -0.00010 1.99599 A53 2.09965 0.00004 -0.00005 0.00014 0.00009 2.09974 A54 2.18740 0.00001 -0.00002 0.00004 0.00002 2.18741 A55 2.12236 -0.00001 0.00005 -0.00010 -0.00005 2.12231 A56 2.08042 0.00001 -0.00002 0.00006 0.00004 2.08046 A57 2.08040 0.00001 -0.00003 0.00004 0.00001 2.08041 A58 2.10500 -0.00000 0.00001 -0.00001 0.00000 2.10501 A59 2.10898 0.00002 -0.00002 0.00011 0.00009 2.10906 A60 2.06919 -0.00001 0.00001 -0.00010 -0.00009 2.06910 A61 2.08947 -0.00002 0.00004 -0.00012 -0.00008 2.08939 A62 2.09910 -0.00000 0.00002 -0.00006 -0.00004 2.09906 A63 2.09461 0.00002 -0.00006 0.00018 0.00012 2.09473 A64 2.09682 0.00003 -0.00007 0.00019 0.00012 2.09695 A65 2.09253 -0.00002 0.00002 -0.00011 -0.00009 2.09244 A66 2.09384 -0.00001 0.00005 -0.00009 -0.00004 2.09380 A67 2.08863 -0.00002 0.00005 -0.00014 -0.00009 2.08854 A68 2.09412 0.00002 -0.00006 0.00019 0.00012 2.09424 A69 2.10044 -0.00000 0.00002 -0.00005 -0.00003 2.10041 A70 2.10604 0.00001 -0.00001 0.00004 0.00004 2.10607 A71 2.07930 0.00001 -0.00006 0.00011 0.00005 2.07935 A72 2.09785 -0.00002 0.00007 -0.00015 -0.00009 2.09776 A73 3.14146 0.00003 0.00042 0.00005 0.00047 3.14193 A74 3.14189 -0.00004 -0.00008 -0.00154 -0.00161 3.14027 D1 -0.00642 -0.00002 0.00027 -0.00140 -0.00113 -0.00755 D2 3.08014 0.00000 0.00034 -0.00097 -0.00063 3.07952 D3 0.00099 0.00001 -0.00025 0.00120 0.00095 0.00194 D4 3.13433 0.00001 -0.00013 0.00056 0.00044 3.13477 D5 -2.88974 0.00002 0.00036 0.00147 0.00183 -2.88791 D6 -0.78862 -0.00001 0.00059 0.00165 0.00224 -0.78638 D7 1.29066 0.00004 0.00036 0.00202 0.00238 1.29304 D8 0.00095 0.00009 0.00032 0.00206 0.00239 0.00334 D9 3.13621 -0.00000 -0.00012 0.00008 -0.00004 3.13617 D10 -0.00391 -0.00004 -0.00011 -0.00101 -0.00112 -0.00503 D11 3.13891 -0.00002 -0.00022 -0.00028 -0.00049 3.13842 D12 -0.00464 0.00006 0.00030 0.00141 0.00171 -0.00293 D13 -3.11536 0.00005 0.00025 0.00115 0.00140 -3.11396 D14 0.00229 -0.00010 -0.00039 -0.00218 -0.00257 -0.00029 D15 -3.13310 -0.00001 0.00004 -0.00024 -0.00019 -3.13329 D16 0.00566 -0.00001 -0.00012 -0.00024 -0.00036 0.00530 D17 -3.13710 -0.00003 -0.00002 -0.00094 -0.00096 -3.13806 D18 3.11315 0.00000 -0.00008 0.00005 -0.00003 3.11312 D19 -0.02962 -0.00002 0.00003 -0.00065 -0.00063 -0.03024 D20 1.78192 0.00002 0.00003 0.00038 0.00041 1.78234 D21 -0.33400 -0.00001 0.00005 -0.00001 0.00004 -0.33396 D22 -2.41142 0.00001 -0.00011 0.00036 0.00025 -2.41117 D23 -1.32219 0.00001 -0.00001 0.00006 0.00004 -1.32215 D24 2.84507 -0.00003 0.00000 -0.00033 -0.00033 2.84474 D25 0.76765 -0.00000 -0.00015 0.00004 -0.00012 0.76753 D26 0.01027 0.00002 -0.00022 0.00121 0.00099 0.01126 D27 -3.07867 0.00000 -0.00028 0.00080 0.00052 -3.07816 D28 -0.00967 -0.00001 0.00003 -0.00029 -0.00027 -0.00994 D29 -3.14082 -0.00001 0.00007 -0.00056 -0.00048 -3.14131 D30 1.14043 0.00006 -0.00068 0.00010 -0.00058 1.13985 D31 -0.97458 -0.00002 -0.00085 -0.00049 -0.00135 -0.97592 D32 -3.02369 -0.00006 -0.00096 -0.00059 -0.00155 -3.02524 D33 -3.05130 0.00006 -0.00063 0.00033 -0.00030 -3.05160 D34 1.11687 -0.00001 -0.00080 -0.00027 -0.00107 1.11580 D35 -0.93224 -0.00006 -0.00091 -0.00036 -0.00127 -0.93352 D36 -0.96278 0.00005 -0.00060 0.00007 -0.00053 -0.96331 D37 -3.07779 -0.00002 -0.00077 -0.00053 -0.00130 -3.07909 D38 1.15628 -0.00007 -0.00088 -0.00062 -0.00150 1.15478 D39 -0.04365 -0.00002 -0.00065 0.00014 -0.00051 -0.04416 D40 -3.13046 -0.00000 -0.00056 0.00035 -0.00021 -3.13067 D41 1.99988 0.00003 -0.00049 0.00032 -0.00017 1.99971 D42 -1.08693 0.00004 -0.00040 0.00053 0.00013 -1.08680 D43 -2.18471 0.00005 -0.00029 0.00018 -0.00011 -2.18482 D44 1.01167 0.00006 -0.00020 0.00039 0.00019 1.01186 D45 0.11380 -0.00004 -0.00043 -0.00025 -0.00068 0.11312 D46 -3.02404 -0.00003 -0.00028 -0.00032 -0.00060 -3.02465 D47 -1.93179 -0.00002 -0.00035 0.00030 -0.00005 -1.93184 D48 1.21355 -0.00001 -0.00020 0.00023 0.00003 1.21358 D49 2.25267 0.00002 -0.00057 0.00035 -0.00022 2.25245 D50 -0.88518 0.00003 -0.00042 0.00028 -0.00014 -0.88532 D51 -3.11011 -0.00001 0.00010 -0.00039 -0.00030 -3.11040 D52 -0.02766 0.00001 -0.00041 0.00052 0.00012 -0.02755 D53 -0.02115 -0.00002 0.00000 -0.00059 -0.00059 -0.02174 D54 3.06129 -0.00000 -0.00050 0.00032 -0.00018 3.06112 D55 0.05199 0.00006 -0.00051 0.00194 0.00143 0.05342 D56 -3.12772 0.00002 -0.00020 0.00074 0.00054 -3.12718 D57 -3.03577 0.00007 -0.00043 0.00213 0.00171 -3.03407 D58 0.06770 0.00003 -0.00012 0.00094 0.00082 0.06852 D59 3.13922 0.00002 -0.00011 0.00073 0.00062 3.13984 D60 -0.05283 -0.00000 0.00018 -0.00035 -0.00017 -0.05300 D61 0.05453 -0.00000 0.00037 -0.00015 0.00022 0.05474 D62 -3.13752 -0.00002 0.00066 -0.00123 -0.00057 -3.13809 D63 -3.11003 -0.00000 0.00006 -0.00013 -0.00007 -3.11011 D64 0.08438 -0.00001 0.00002 -0.00014 -0.00012 0.08426 D65 0.08273 0.00002 -0.00024 0.00098 0.00074 0.08347 D66 -3.00605 0.00001 -0.00027 0.00097 0.00069 -3.00535 D67 -0.03651 -0.00002 0.00012 -0.00065 -0.00053 -0.03704 D68 3.04972 -0.00001 0.00016 -0.00065 -0.00049 3.04923 D69 3.06426 -0.00005 0.00037 -0.00153 -0.00116 3.06310 D70 -0.03840 -0.00001 0.00006 -0.00031 -0.00025 -0.03865 D71 0.07750 -0.00003 -0.00030 -0.00046 -0.00076 0.07675 D72 -3.12378 -0.00001 -0.00022 0.00000 -0.00021 -3.12399 D73 -3.06778 -0.00003 -0.00044 -0.00039 -0.00084 -3.06862 D74 0.01412 -0.00001 -0.00036 0.00007 -0.00030 0.01383 D75 0.00469 -0.00001 0.00019 -0.00080 -0.00062 0.00407 D76 3.13523 -0.00000 0.00014 -0.00052 -0.00039 3.13484 D77 -3.12787 -0.00000 0.00005 -0.00011 -0.00005 -3.12792 D78 0.00268 0.00000 0.00000 0.00017 0.00018 0.00285 D79 -3.06169 -0.00001 -0.00029 -0.00101 -0.00130 -3.06299 D80 0.07959 -0.00001 -0.00026 -0.00105 -0.00131 0.07827 D81 0.09156 -0.00002 -0.00024 -0.00130 -0.00154 0.09002 D82 -3.05035 -0.00002 -0.00021 -0.00134 -0.00156 -3.05190 D83 -3.13886 -0.00000 0.00003 -0.00004 -0.00001 -3.13886 D84 0.00939 -0.00000 0.00003 -0.00017 -0.00014 0.00925 D85 0.00305 -0.00000 -0.00000 0.00001 0.00000 0.00306 D86 -3.13189 -0.00000 0.00000 -0.00012 -0.00012 -3.13201 D87 3.13913 0.00000 -0.00003 0.00005 0.00002 3.13915 D88 -0.00112 0.00000 -0.00005 0.00010 0.00005 -0.00108 D89 -0.00277 0.00000 0.00000 0.00001 0.00001 -0.00276 D90 3.14016 0.00000 -0.00002 0.00005 0.00003 3.14019 D91 -0.00110 -0.00000 0.00000 -0.00003 -0.00002 -0.00113 D92 -3.14056 -0.00000 0.00001 -0.00005 -0.00004 -3.14060 D93 3.13399 0.00000 -0.00000 0.00010 0.00010 3.13409 D94 -0.00547 0.00000 0.00000 0.00008 0.00008 -0.00539 D95 -0.00117 0.00000 -0.00000 0.00003 0.00003 -0.00114 D96 3.14118 0.00000 -0.00001 0.00006 0.00005 3.14124 D97 3.13830 0.00000 -0.00001 0.00005 0.00005 3.13835 D98 -0.00254 0.00000 -0.00001 0.00008 0.00007 -0.00247 D99 0.00144 -0.00000 0.00000 -0.00002 -0.00002 0.00143 D100 -3.14107 0.00000 0.00001 0.00002 0.00002 -3.14105 D101 -3.14091 -0.00000 0.00001 -0.00005 -0.00004 -3.14095 D102 -0.00023 -0.00000 0.00001 -0.00001 0.00000 -0.00023 D103 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D104 3.14078 -0.00000 0.00002 -0.00005 -0.00003 3.14075 D105 -3.14012 -0.00000 -0.00001 -0.00004 -0.00004 -3.14017 D106 0.00011 -0.00000 0.00002 -0.00008 -0.00007 0.00005 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.008310 0.000006 NO RMS Displacement 0.001741 0.000004 NO Predicted change in Energy=-1.349620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182003 5.353493 7.720875 2 9 0 -0.338999 7.439119 1.429969 3 9 0 2.939940 10.162417 4.814399 4 8 0 2.700103 5.928865 5.035523 5 1 0 1.752928 5.741046 4.982297 6 7 0 5.190259 6.067099 1.651097 7 7 0 4.922043 8.134594 2.531920 8 7 0 4.745484 7.186383 3.479879 9 7 0 1.869031 7.726250 8.747133 10 7 0 -0.081643 9.145128 15.959068 11 6 0 5.185379 7.412642 1.457614 12 6 0 4.905025 5.964068 2.936585 13 6 0 4.398291 7.543081 4.832955 14 6 0 2.893020 7.320692 5.129591 15 6 0 2.004353 8.106297 4.109118 16 6 0 1.190458 7.407714 3.211427 17 6 0 0.439760 8.124643 2.290944 18 6 0 0.425857 9.521053 2.276223 19 6 0 1.260173 10.207769 3.141731 20 6 0 2.040503 9.498795 4.015395 21 6 0 2.539867 7.843010 6.467207 22 6 0 2.187681 7.121572 7.591681 23 6 0 1.758851 5.501898 9.344476 24 6 0 1.635381 6.848060 9.729093 25 6 0 1.270207 7.318476 11.074505 26 6 0 1.110475 6.428403 12.145589 27 6 0 0.762891 6.893779 13.404150 28 6 0 0.570582 8.267112 13.608410 29 6 0 0.730479 9.166634 12.544364 30 6 0 1.077623 8.690797 11.290724 31 6 0 0.211531 8.751219 14.905070 32 1 0 5.388771 7.875227 0.501107 33 1 0 4.806277 5.053330 3.509083 34 1 0 1.164472 6.325234 3.172433 35 1 0 -0.281304 10.022531 1.615404 36 1 0 2.551657 8.920722 6.593577 37 1 0 1.608781 4.619343 9.951618 38 1 0 1.261527 5.362998 12.010390 39 1 0 0.641672 6.200417 14.229011 40 1 0 0.581559 10.228778 12.705346 41 1 0 1.202694 9.378413 10.461972 42 1 0 4.655926 8.590457 4.974240 43 1 0 4.973432 6.926441 5.527805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090894 0.000000 3 F 5.669904 5.442625 0.000000 4 O 2.794743 4.951467 4.246102 0.000000 5 H 2.798948 4.458547 4.581016 0.967083 0.000000 6 N 6.811831 5.701231 5.642876 4.204085 4.797755 7 N 6.493658 5.420013 3.640125 4.008777 4.666552 8 N 5.283650 5.487985 3.727963 2.860938 3.647143 9 N 2.604060 7.648446 4.748489 4.206818 4.257758 10 N 9.347108 14.631180 11.591742 11.722043 11.637995 11 C 7.244915 5.524510 4.885823 4.602133 5.196089 12 C 5.538689 5.652030 5.001387 3.044415 3.764358 13 C 4.248095 5.833784 2.998008 2.351717 3.204306 14 C 3.330190 4.913977 2.859536 1.408279 1.953660 15 C 4.544697 3.621362 2.366511 2.466477 2.533786 16 C 5.053524 2.348151 3.635739 2.791658 2.496024 17 C 6.340254 1.348216 4.095272 4.178912 3.827444 18 C 7.077912 2.373942 3.629642 5.068506 4.834502 19 C 6.736640 3.626693 2.370969 4.895801 4.856140 20 C 5.561846 4.072926 1.373968 3.770960 3.890794 21 C 2.810239 5.815906 2.876018 2.395694 2.691186 22 C 1.772801 6.667206 4.186398 2.866891 2.983914 23 C 1.684388 8.413871 6.605831 4.431177 4.368734 24 C 2.562316 8.551197 6.069682 4.899811 4.875589 25 C 3.992414 9.778608 7.075658 6.359633 6.311601 26 C 4.677788 10.860343 8.428295 7.302705 7.224816 27 C 6.056895 12.037133 9.444965 8.643944 8.557837 28 C 6.763795 12.240397 9.302723 9.137650 9.065802 29 C 6.317674 11.298578 8.100966 8.411020 8.364502 30 C 5.010098 10.040319 6.897585 7.027677 6.996665 31 C 8.187793 13.550019 10.547859 10.562510 10.483246 32 H 8.292620 5.818962 5.461913 5.619447 6.152653 33 H 4.971529 6.040576 5.593731 2.744549 3.459227 34 H 4.761089 2.556823 4.535671 2.446708 1.990770 35 H 8.071218 2.590701 4.541977 6.110983 5.814222 36 H 3.759331 6.100319 2.204097 3.376504 3.653017 37 H 2.417390 9.184959 7.673895 5.203250 5.096385 38 H 4.387175 10.900333 8.811003 7.144121 7.055387 39 H 6.741346 12.896184 10.469689 9.425025 9.324571 40 H 7.153655 11.651770 8.236104 9.044538 9.008736 41 H 4.967156 9.365615 5.960517 6.602118 6.600002 42 H 4.913475 6.231910 2.332641 3.303494 4.067752 43 H 3.882756 6.728820 3.887875 2.530914 3.474821 6 7 8 9 10 6 N 0.000000 7 N 2.263255 0.000000 8 N 2.189764 1.352370 0.000000 9 N 8.008562 6.936606 6.025728 0.000000 10 N 15.555876 14.364762 13.522870 7.604628 0.000000 11 C 1.359391 1.320868 2.081888 8.014587 15.525309 12 C 1.320778 2.207992 1.347099 6.788594 14.302834 13 C 3.595825 2.432892 1.441731 4.663850 12.100693 14 C 4.353014 3.395183 2.484193 3.781486 11.377819 15 C 4.511120 3.316817 2.959052 4.655527 12.076915 16 C 4.497810 3.861970 3.572012 5.586230 12.928233 17 C 5.216334 4.488768 4.564336 6.624493 13.716080 18 C 5.917780 4.712043 5.055557 6.868533 13.697413 19 C 5.900230 4.251966 4.624988 6.160290 12.931118 20 C 5.223736 3.516393 3.598743 5.055755 12.135894 21 C 5.776968 4.609367 3.770946 2.379436 9.932938 22 C 6.739282 5.839874 4.842878 1.342477 8.902685 23 C 8.442873 7.959133 6.793450 2.305797 7.772605 24 C 8.860083 8.016022 6.988553 1.337929 6.858374 25 C 10.282674 9.326185 8.353044 2.437526 5.387310 26 C 11.265414 10.481497 9.427744 3.716089 4.831601 27 C 12.586471 11.706561 10.697561 4.858432 3.508478 28 C 13.006107 11.901319 11.008402 5.060683 2.592664 29 C 12.172100 10.903364 10.109725 4.217816 3.510016 30 C 10.803703 9.581523 8.759324 2.833114 4.831537 31 C 14.410414 13.253829 12.391143 6.458951 1.162768 32 H 2.152024 2.099835 3.124325 8.967034 16.446478 33 H 2.151112 3.234569 2.134119 6.573361 13.987019 34 H 4.311388 4.219406 3.695910 5.791073 13.153048 35 H 6.751646 5.610627 6.065361 7.794768 14.371862 36 H 6.287567 4.767996 4.185203 2.555494 9.731241 37 H 9.155415 8.853621 7.636229 3.342361 7.709068 38 H 11.101606 10.531976 9.393205 4.074661 5.630336 39 H 13.375775 12.604942 11.548040 5.821131 3.491075 40 H 12.678964 11.257176 10.568996 4.856715 3.492971 41 H 10.222377 8.846828 8.130558 2.472715 5.649957 42 H 4.206677 2.498711 2.052451 4.769524 11.975754 43 H 3.976727 3.230728 2.076904 4.543244 11.802017 11 12 13 14 15 11 C 0.000000 12 C 2.089096 0.000000 13 C 3.468349 2.519182 0.000000 14 C 4.329756 3.270760 1.550256 0.000000 15 C 4.198876 3.791817 2.563610 1.564695 0.000000 16 C 4.362944 3.994704 3.596925 2.566251 1.398675 17 C 4.870553 5.002352 4.740253 3.837022 2.398759 18 C 5.269590 5.757705 5.121473 4.366943 2.802265 19 C 5.104530 5.597859 4.450683 3.866909 2.430190 20 C 4.559005 4.675855 3.170550 2.590821 1.396117 21 C 5.681546 4.646470 2.492885 1.478766 2.432422 22 C 6.833570 5.513047 3.560202 2.568859 3.623746 23 C 8.808781 7.153536 5.611319 4.728594 5.852533 24 C 9.018791 7.590136 5.664706 4.791706 5.770911 25 C 10.383739 9.015102 6.985150 6.162429 7.048138 26 C 11.480696 9.970956 8.094867 7.293687 8.258282 27 C 12.749406 11.295643 9.332905 8.555000 9.455636 28 C 13.025679 11.746457 9.601260 8.841933 9.608231 29 C 12.076367 10.954116 8.692215 7.941217 8.596536 30 C 10.733005 9.585181 7.351658 6.567527 7.264704 31 C 14.400174 13.154532 10.974336 10.237029 10.962787 32 H 1.081785 3.133383 4.456038 5.287641 4.952315 33 H 3.149380 1.080253 2.849201 3.380463 4.187055 34 H 4.504526 3.765342 3.833807 2.794510 2.180589 35 H 6.059789 6.716744 6.196686 5.452135 3.887774 36 H 5.965644 5.258682 2.899611 2.195422 2.671211 37 H 9.630299 7.866650 6.521528 5.674371 6.815433 38 H 11.443720 9.796442 8.130660 7.337555 8.396879 39 H 13.609678 12.072734 10.207880 9.440499 10.387565 40 H 12.475466 11.502556 9.151773 8.437528 8.967965 41 H 10.040144 9.055189 6.728010 5.960344 6.528375 42 H 3.746228 3.333468 1.087811 2.178136 2.830846 43 H 4.104603 2.765007 1.092634 2.154559 3.495735 16 17 18 19 20 16 C 0.000000 17 C 1.387380 0.000000 18 C 2.434219 1.396557 0.000000 19 C 2.801789 2.395064 1.384473 0.000000 20 C 2.396156 2.724776 2.373246 1.369250 0.000000 21 C 3.551125 4.683048 4.984898 4.276504 3.000395 22 C 4.501439 5.670907 6.092259 5.494263 4.296821 23 C 6.447441 7.640099 8.239581 7.801791 6.667355 24 C 6.556763 7.641022 8.009563 7.404171 6.311645 25 C 7.863989 8.859486 9.109009 8.442572 7.428202 26 C 8.988031 10.022032 10.365210 9.766037 8.740270 27 C 10.214624 11.185829 11.438834 10.795696 9.826857 28 C 10.450840 11.319118 11.402270 10.667382 9.782824 29 C 9.508369 10.310328 10.278770 9.474916 8.635380 30 C 8.181325 9.040101 9.076087 8.290996 7.383117 31 C 11.811206 12.631739 12.654104 11.899467 11.067476 32 H 5.018987 5.268628 5.521802 5.427612 5.118310 33 H 4.325028 5.475700 6.377192 6.267219 5.260040 34 H 1.083494 2.130752 3.400295 3.883836 3.398457 35 H 3.398623 2.139688 1.090063 2.177187 3.380095 36 H 3.947277 4.858652 4.849636 3.903801 2.691184 37 H 7.306174 8.505272 9.183559 8.816268 7.696374 38 H 9.033696 10.137534 10.617993 10.105687 9.035019 39 H 11.097112 12.093835 12.407350 11.805472 10.823769 40 H 9.922886 10.625782 10.454268 9.587684 8.841755 41 H 7.513601 8.301789 8.223764 7.367296 6.501905 42 H 4.063971 5.019274 5.102822 4.183888 2.930000 43 H 4.461852 5.697994 6.163217 5.499886 4.184073 21 22 23 24 25 21 C 0.000000 22 C 1.381648 0.000000 23 C 3.790709 2.424774 0.000000 24 C 3.528161 2.224494 1.405464 0.000000 25 C 4.807741 3.607021 2.555725 1.471319 0.000000 26 C 6.023978 4.730639 3.020768 2.508206 1.401772 27 C 7.223563 5.988883 4.405704 3.777483 2.421772 28 C 7.419887 6.334690 5.219150 4.265748 2.794648 29 C 6.477476 5.552908 4.972637 3.757710 2.422288 30 C 5.111088 4.168647 3.797504 2.479005 1.402535 31 C 8.800200 7.748973 6.623631 5.695621 4.224544 32 H 6.611477 7.816086 9.849578 10.014925 11.360867 33 H 4.655043 5.272786 6.598472 7.208616 8.652762 34 H 3.879548 4.605525 6.255021 6.594308 7.964952 35 H 6.020740 7.087125 9.183514 8.920925 9.959604 36 H 1.085160 2.089410 4.459187 3.868714 4.928289 37 H 4.837362 3.487918 1.081686 2.239956 2.942928 38 H 6.205763 4.845135 2.715459 2.747634 2.167914 39 H 8.157626 6.876978 5.059120 4.653619 3.405293 40 H 6.959974 6.195477 5.918181 4.625784 3.406425 41 H 4.483708 3.781812 4.072528 2.669647 2.150139 42 H 2.695428 3.885982 6.085327 5.896462 7.091846 43 H 2.764925 3.472472 5.189396 5.366520 6.680827 26 27 28 29 30 26 C 0.000000 27 C 1.386133 0.000000 28 C 2.410846 1.401694 0.000000 29 C 2.793086 2.430258 1.402463 0.000000 30 C 2.418740 2.791935 2.410035 1.385114 0.000000 31 C 3.717298 2.450885 1.429897 2.452511 3.717157 32 H 12.489639 13.742289 13.970322 12.977189 11.647617 33 H 9.494157 10.846593 11.413409 10.731621 9.364185 34 H 8.973912 10.255367 10.631708 9.802805 8.456364 35 H 11.213368 12.241486 12.150696 11.009016 9.860630 36 H 6.254079 7.327489 7.318452 6.228083 4.928370 37 H 2.886956 4.220020 5.268415 5.307693 4.318804 38 H 1.084520 2.129436 3.385993 3.877472 3.409690 39 H 2.147650 1.084362 2.159033 3.412384 3.876284 40 H 3.877619 3.412247 2.159579 1.084547 2.147701 41 H 3.397887 3.875984 3.396267 2.145738 1.084108 42 H 8.286915 9.439165 9.557378 8.546806 7.260324 43 H 7.678902 8.931211 9.299390 8.500188 7.176455 31 32 33 34 35 31 C 0.000000 32 H 15.331187 0.000000 33 H 12.831780 4.165371 0.000000 34 H 12.018663 5.232892 3.872185 0.000000 35 H 13.359429 6.164602 7.359514 4.264342 0.000000 36 H 8.636309 6.801504 5.436371 4.512768 5.832826 37 H 6.600105 10.686498 7.205454 7.004629 10.112335 38 H 4.578395 12.482348 9.215930 8.890714 11.495534 39 H 2.673699 14.621740 11.557534 11.069635 13.212249 40 H 2.675610 13.326362 11.366827 10.317649 11.125372 41 H 4.595312 10.908787 8.946218 7.903211 8.993270 42 H 10.881171 4.588848 3.831521 4.535195 6.140754 43 H 10.674202 5.132289 2.758936 4.518562 7.246027 36 37 38 39 40 36 H 0.000000 37 H 5.537808 0.000000 38 H 6.607851 2.216337 0.000000 39 H 8.327542 4.661672 2.451076 0.000000 40 H 6.553321 6.332769 4.961969 4.307303 0.000000 41 H 4.122337 4.803552 4.304024 4.960342 2.478237 42 H 2.675682 7.058975 8.452564 10.367127 8.891263 43 H 3.313309 6.017781 7.631939 9.746909 9.039417 41 42 43 41 H 0.000000 42 H 6.531530 0.000000 43 H 6.676573 1.782188 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150500 0.0583507 0.0551666 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4642724793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000908 0.000376 -0.000386 Rot= 1.000000 -0.000005 0.000004 0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1712 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1712 223. Error on total polarization charges = 0.00986 SCF Done: E(RAPF) = -1753.54642112 A.U. after 9 cycles NFock= 9 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 0.000045592 0.000029410 0.000060832 2 9 -0.000002168 -0.000021733 -0.000030110 3 9 -0.000009435 -0.000006996 -0.000019174 4 8 -0.000032343 0.000010679 0.000035940 5 1 0.000018353 0.000014262 -0.000030206 6 7 -0.000126320 0.000060769 -0.000068861 7 7 -0.000141207 -0.000112973 -0.000083052 8 7 0.000056327 -0.000037419 0.000064243 9 7 0.000027099 0.000009100 0.000002088 10 7 0.000037617 0.000002230 0.000023100 11 6 0.000212866 0.000092264 -0.000099707 12 6 -0.000000543 0.000016657 0.000124604 13 6 -0.000030025 -0.000034795 0.000037291 14 6 -0.000054812 0.000052814 -0.000000721 15 6 0.000048144 -0.000065209 0.000037886 16 6 0.000026447 0.000035179 0.000012766 17 6 -0.000025168 0.000042926 0.000005007 18 6 0.000004024 -0.000050189 0.000002651 19 6 -0.000007360 0.000058198 0.000029625 20 6 0.000036254 -0.000007240 -0.000032534 21 6 -0.000003802 -0.000052611 -0.000018758 22 6 -0.000043379 -0.000030913 -0.000019065 23 6 -0.000031416 -0.000004184 -0.000084859 24 6 0.000007745 0.000015219 0.000065228 25 6 0.000003315 0.000025085 -0.000006812 26 6 0.000002226 -0.000010576 -0.000045724 27 6 -0.000004098 0.000031499 0.000037940 28 6 0.000040115 -0.000026550 -0.000004849 29 6 -0.000006359 0.000018885 0.000031597 30 6 0.000021406 -0.000052185 -0.000028311 31 6 -0.000069968 0.000003896 -0.000022319 32 1 0.000000996 0.000000845 -0.000022004 33 1 -0.000001412 0.000007238 0.000019765 34 1 -0.000014588 -0.000008549 0.000019230 35 1 -0.000010608 -0.000005611 -0.000002223 36 1 -0.000001025 -0.000001104 0.000009790 37 1 0.000002022 -0.000011523 -0.000005807 38 1 -0.000005574 0.000001901 0.000001184 39 1 0.000003308 0.000002519 -0.000002814 40 1 0.000005725 -0.000007103 0.000000377 41 1 0.000000660 0.000005107 -0.000002214 42 1 0.000014597 0.000003012 -0.000005994 43 1 0.000006775 0.000007767 0.000014973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212866 RMS 0.000043042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135502 RMS 0.000026651 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= -8.27D-07 DEPred=-1.35D-06 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-03 DXNew= 2.1893D-01 2.6726D-02 Trust test= 6.13D-01 RLast= 8.91D-03 DXMaxT set to 1.30D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00718 0.00958 0.01141 0.01179 Eigenvalues --- 0.01275 0.01451 0.01556 0.01673 0.01708 Eigenvalues --- 0.01781 0.01785 0.01842 0.01978 0.02033 Eigenvalues --- 0.02062 0.02067 0.02070 0.02129 0.02136 Eigenvalues --- 0.02141 0.02171 0.02172 0.02194 0.02202 Eigenvalues --- 0.02206 0.02209 0.02272 0.02293 0.02317 Eigenvalues --- 0.02361 0.02457 0.02499 0.02512 0.03242 Eigenvalues --- 0.04304 0.04539 0.05470 0.06778 0.07451 Eigenvalues --- 0.07756 0.08445 0.09397 0.11619 0.12929 Eigenvalues --- 0.15856 0.15914 0.15996 0.15997 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16052 Eigenvalues --- 0.16229 0.17588 0.20165 0.22034 0.22045 Eigenvalues --- 0.22858 0.22960 0.23322 0.23560 0.23654 Eigenvalues --- 0.23788 0.23984 0.24586 0.24876 0.24943 Eigenvalues --- 0.24998 0.25047 0.25167 0.25626 0.25843 Eigenvalues --- 0.27340 0.27818 0.29319 0.32328 0.33855 Eigenvalues --- 0.34313 0.34509 0.34941 0.35066 0.35267 Eigenvalues --- 0.35346 0.35365 0.35438 0.35512 0.35559 Eigenvalues --- 0.35723 0.35794 0.35857 0.36001 0.37369 Eigenvalues --- 0.39889 0.40910 0.41265 0.41611 0.42351 Eigenvalues --- 0.43413 0.43534 0.44262 0.45356 0.45570 Eigenvalues --- 0.46456 0.46594 0.46666 0.46734 0.48187 Eigenvalues --- 0.48767 0.49197 0.51269 0.51897 0.52527 Eigenvalues --- 0.53149 0.53739 0.54169 0.55617 0.56775 Eigenvalues --- 0.59854 0.66171 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.17416891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01005 0.08149 -0.04263 -0.01460 -0.03551 RFO-DIIS coefs: 0.00120 Iteration 1 RMS(Cart)= 0.00156424 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000139 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 3.35011 -0.00003 0.00013 -0.00015 -0.00002 3.35009 R2 3.18303 -0.00005 0.00009 -0.00022 -0.00013 3.18290 R3 2.54776 0.00003 -0.00009 0.00009 0.00000 2.54776 R4 2.59642 -0.00002 0.00001 -0.00002 -0.00001 2.59641 R5 1.82752 -0.00002 0.00002 -0.00011 -0.00009 1.82743 R6 2.66126 -0.00002 0.00016 0.00002 0.00018 2.66144 R7 2.56888 0.00000 0.00001 0.00003 0.00004 2.56892 R8 2.49591 0.00014 -0.00006 0.00012 0.00006 2.49597 R9 2.55561 0.00008 0.00002 0.00003 0.00005 2.55566 R10 2.49608 0.00001 -0.00002 0.00000 -0.00001 2.49607 R11 2.54565 -0.00007 0.00005 -0.00010 -0.00005 2.54560 R12 2.72448 0.00005 -0.00007 0.00012 0.00005 2.72453 R13 2.53691 0.00001 -0.00004 0.00004 -0.00000 2.53691 R14 2.52832 0.00001 -0.00002 0.00006 0.00004 2.52836 R15 2.19731 0.00001 -0.00000 0.00002 0.00002 2.19733 R16 2.04428 0.00002 -0.00000 0.00001 0.00000 2.04428 R17 2.04138 0.00000 0.00000 -0.00002 -0.00001 2.04137 R18 2.92956 0.00001 -0.00003 0.00003 0.00000 2.92956 R19 2.05566 0.00001 -0.00001 0.00000 -0.00001 2.05566 R20 2.06478 0.00001 0.00000 -0.00002 -0.00002 2.06476 R21 2.95684 -0.00006 -0.00009 -0.00019 -0.00028 2.95656 R22 2.79446 -0.00003 0.00010 -0.00013 -0.00003 2.79443 R23 2.64311 -0.00003 -0.00001 -0.00005 -0.00006 2.64305 R24 2.63828 0.00001 0.00008 -0.00001 0.00007 2.63835 R25 2.62177 0.00001 0.00001 -0.00000 0.00001 2.62178 R26 2.04751 0.00001 0.00002 -0.00001 0.00001 2.04751 R27 2.63911 -0.00003 0.00006 -0.00003 0.00003 2.63914 R28 2.61628 0.00004 -0.00009 0.00014 0.00005 2.61633 R29 2.05992 0.00001 -0.00001 0.00001 -0.00000 2.05992 R30 2.58751 0.00002 -0.00009 0.00005 -0.00004 2.58746 R31 2.61094 -0.00001 -0.00004 -0.00002 -0.00006 2.61088 R32 2.05065 0.00000 -0.00001 0.00002 0.00001 2.05066 R33 2.65594 0.00002 -0.00004 0.00006 0.00002 2.65596 R34 2.04409 0.00001 -0.00000 0.00001 0.00000 2.04409 R35 2.78039 -0.00002 0.00002 -0.00002 0.00000 2.78039 R36 2.64897 -0.00001 0.00000 0.00000 0.00000 2.64897 R37 2.65041 -0.00003 0.00004 -0.00006 -0.00002 2.65039 R38 2.61941 0.00004 -0.00003 0.00008 0.00004 2.61945 R39 2.04945 -0.00000 0.00001 -0.00004 -0.00003 2.04941 R40 2.64882 -0.00002 0.00002 -0.00004 -0.00001 2.64881 R41 2.04915 -0.00000 0.00001 -0.00003 -0.00002 2.04912 R42 2.65027 -0.00001 0.00001 0.00001 0.00002 2.65029 R43 2.70211 0.00001 -0.00002 -0.00001 -0.00003 2.70208 R44 2.61749 0.00003 -0.00003 0.00005 0.00001 2.61750 R45 2.04950 -0.00001 0.00001 -0.00004 -0.00003 2.04947 R46 2.04867 0.00001 -0.00000 -0.00000 -0.00001 2.04866 A1 1.55397 0.00001 -0.00007 0.00007 -0.00000 1.55397 A2 1.90687 -0.00002 -0.00007 0.00005 -0.00002 1.90685 A3 1.78745 0.00007 0.00004 0.00001 0.00005 1.78750 A4 1.78535 0.00012 0.00002 0.00010 0.00012 1.78548 A5 1.91562 -0.00006 -0.00003 -0.00005 -0.00008 1.91555 A6 2.11277 0.00006 -0.00005 0.00011 0.00006 2.11283 A7 2.25431 -0.00000 0.00007 -0.00007 0.00000 2.25431 A8 1.95789 -0.00001 -0.00003 0.00005 0.00002 1.95791 A9 2.01082 -0.00012 -0.00003 -0.00009 -0.00012 2.01070 A10 2.15128 0.00005 0.00002 0.00002 0.00004 2.15132 A11 2.12105 0.00007 0.00001 0.00008 0.00009 2.12114 A12 1.92551 -0.00001 -0.00001 0.00003 0.00002 1.92554 A13 2.21594 0.00003 -0.00000 0.00010 0.00010 2.21604 A14 2.14173 -0.00002 0.00001 -0.00013 -0.00012 2.14161 A15 1.95834 0.00000 -0.00004 0.00005 0.00001 1.95835 A16 1.87871 -0.00002 0.00007 -0.00015 -0.00008 1.87864 A17 1.90757 0.00001 -0.00000 0.00011 0.00010 1.90767 A18 1.92115 0.00001 -0.00001 0.00010 0.00009 1.92124 A19 1.88437 -0.00000 -0.00005 0.00003 -0.00002 1.88435 A20 1.91359 -0.00001 0.00003 -0.00014 -0.00011 1.91348 A21 1.83590 0.00003 -0.00009 0.00008 -0.00001 1.83589 A22 1.95503 -0.00002 -0.00005 0.00016 0.00011 1.95514 A23 1.95713 -0.00003 -0.00016 -0.00024 -0.00040 1.95673 A24 1.93334 -0.00002 0.00017 -0.00004 0.00013 1.93347 A25 1.93296 -0.00000 0.00010 -0.00008 0.00003 1.93299 A26 1.85142 0.00004 0.00004 0.00010 0.00014 1.85156 A27 2.09244 -0.00005 0.00005 0.00011 0.00017 2.09261 A28 2.12923 0.00006 -0.00004 -0.00000 -0.00004 2.12918 A29 2.06025 -0.00001 -0.00001 -0.00010 -0.00011 2.06014 A30 2.07441 0.00003 0.00002 0.00008 0.00010 2.07451 A31 2.13654 -0.00002 0.00002 -0.00002 -0.00000 2.13654 A32 2.07078 -0.00001 -0.00005 -0.00004 -0.00009 2.07069 A33 2.06404 -0.00000 0.00000 -0.00004 -0.00004 2.06400 A34 2.08970 0.00002 -0.00001 0.00012 0.00011 2.08981 A35 2.12831 -0.00001 0.00001 -0.00009 -0.00008 2.12823 A36 2.07530 0.00001 -0.00009 0.00013 0.00004 2.07534 A37 2.06331 -0.00002 0.00006 -0.00016 -0.00010 2.06321 A38 2.14330 0.00000 0.00003 0.00003 0.00006 2.14335 A39 2.07772 -0.00002 0.00016 -0.00024 -0.00008 2.07764 A40 2.04840 0.00000 0.00006 -0.00016 -0.00010 2.04831 A41 2.08752 -0.00001 0.00002 -0.00000 0.00001 2.08753 A42 2.14661 0.00001 -0.00008 0.00018 0.00010 2.14671 A43 2.23017 -0.00002 -0.00007 -0.00005 -0.00013 2.23004 A44 2.04152 0.00002 0.00003 0.00001 0.00005 2.04157 A45 2.01149 0.00000 0.00004 0.00004 0.00008 2.01157 A46 1.96680 0.00001 0.00004 -0.00004 -0.00001 1.96680 A47 2.19062 -0.00002 -0.00004 -0.00004 -0.00008 2.19054 A48 2.12445 0.00001 0.00000 0.00007 0.00008 2.12452 A49 1.95006 0.00001 0.00001 0.00006 0.00007 1.95014 A50 2.09902 -0.00002 0.00003 -0.00010 -0.00007 2.09895 A51 2.23406 0.00001 -0.00004 0.00005 0.00000 2.23406 A52 1.99599 -0.00002 0.00005 -0.00013 -0.00008 1.99590 A53 2.09974 -0.00000 -0.00003 0.00006 0.00003 2.09977 A54 2.18741 0.00002 -0.00001 0.00007 0.00005 2.18746 A55 2.12231 0.00000 0.00001 0.00000 0.00001 2.12232 A56 2.08046 -0.00001 0.00000 -0.00002 -0.00001 2.08045 A57 2.08041 0.00000 -0.00001 0.00001 0.00000 2.08042 A58 2.10501 -0.00000 0.00001 -0.00001 -0.00000 2.10501 A59 2.10906 0.00000 -0.00000 0.00004 0.00004 2.10910 A60 2.06910 -0.00000 -0.00000 -0.00003 -0.00004 2.06906 A61 2.08939 0.00000 0.00001 -0.00003 -0.00002 2.08937 A62 2.09906 -0.00000 -0.00000 -0.00001 -0.00001 2.09905 A63 2.09473 -0.00000 -0.00001 0.00004 0.00003 2.09476 A64 2.09695 -0.00000 -0.00002 0.00004 0.00003 2.09697 A65 2.09244 0.00000 0.00000 -0.00002 -0.00002 2.09242 A66 2.09380 -0.00000 0.00001 -0.00002 -0.00001 2.09379 A67 2.08854 -0.00000 0.00001 -0.00004 -0.00003 2.08851 A68 2.09424 0.00000 -0.00001 0.00004 0.00003 2.09427 A69 2.10041 0.00000 0.00000 -0.00001 -0.00000 2.10040 A70 2.10607 0.00000 0.00000 0.00002 0.00002 2.10609 A71 2.07935 0.00000 -0.00002 0.00004 0.00001 2.07936 A72 2.09776 -0.00000 0.00002 -0.00005 -0.00003 2.09773 A73 3.14193 -0.00001 -0.00027 0.00013 -0.00014 3.14179 A74 3.14027 0.00007 0.00003 0.00200 0.00203 3.14231 D1 -0.00755 0.00004 0.00011 0.00095 0.00107 -0.00648 D2 3.07952 0.00002 0.00006 0.00086 0.00091 3.08043 D3 0.00194 -0.00003 -0.00012 -0.00097 -0.00109 0.00085 D4 3.13477 -0.00001 -0.00007 -0.00016 -0.00024 3.13453 D5 -2.88791 0.00002 0.00059 0.00096 0.00155 -2.88637 D6 -0.78638 0.00001 0.00071 0.00106 0.00176 -0.78462 D7 1.29304 0.00002 0.00060 0.00113 0.00174 1.29478 D8 0.00334 -0.00009 -0.00007 -0.00135 -0.00142 0.00192 D9 3.13617 0.00000 -0.00001 0.00011 0.00010 3.13627 D10 -0.00503 0.00005 0.00003 0.00072 0.00075 -0.00428 D11 3.13842 0.00003 -0.00000 0.00053 0.00053 3.13895 D12 -0.00293 -0.00005 -0.00005 -0.00083 -0.00088 -0.00381 D13 -3.11396 -0.00004 0.00001 -0.00054 -0.00054 -3.11449 D14 -0.00029 0.00009 0.00007 0.00137 0.00145 0.00116 D15 -3.13329 -0.00000 0.00002 -0.00006 -0.00004 -3.13334 D16 0.00530 0.00000 0.00001 0.00006 0.00007 0.00537 D17 -3.13806 0.00002 0.00004 0.00024 0.00028 -3.13778 D18 3.11312 -0.00001 -0.00005 -0.00026 -0.00031 3.11281 D19 -0.03024 0.00000 -0.00002 -0.00008 -0.00010 -0.03034 D20 1.78234 -0.00001 0.00001 -0.00030 -0.00029 1.78205 D21 -0.33396 -0.00001 -0.00001 -0.00035 -0.00036 -0.33431 D22 -2.41117 -0.00000 -0.00008 -0.00015 -0.00024 -2.41141 D23 -1.32215 0.00000 0.00008 0.00005 0.00013 -1.32202 D24 2.84474 0.00000 0.00006 -0.00000 0.00006 2.84481 D25 0.76753 0.00001 -0.00002 0.00020 0.00018 0.76771 D26 0.01126 -0.00003 -0.00008 -0.00065 -0.00073 0.01053 D27 -3.07816 -0.00001 -0.00002 -0.00056 -0.00057 -3.07873 D28 -0.00994 0.00000 -0.00001 -0.00010 -0.00012 -0.01005 D29 -3.14131 0.00001 0.00002 0.00013 0.00015 -3.14116 D30 1.13985 0.00001 0.00013 0.00010 0.00024 1.14009 D31 -0.97592 0.00003 0.00016 -0.00012 0.00004 -0.97589 D32 -3.02524 -0.00001 -0.00005 -0.00018 -0.00023 -3.02547 D33 -3.05160 -0.00000 0.00020 0.00001 0.00021 -3.05139 D34 1.11580 0.00002 0.00022 -0.00022 0.00001 1.11581 D35 -0.93352 -0.00002 0.00001 -0.00027 -0.00026 -0.93377 D36 -0.96331 -0.00001 0.00020 -0.00008 0.00012 -0.96319 D37 -3.07909 0.00002 0.00023 -0.00031 -0.00008 -3.07917 D38 1.15478 -0.00002 0.00001 -0.00036 -0.00035 1.15443 D39 -0.04416 0.00001 -0.00080 0.00119 0.00039 -0.04377 D40 -3.13067 0.00001 -0.00080 0.00098 0.00018 -3.13049 D41 1.99971 0.00001 -0.00084 0.00138 0.00054 2.00025 D42 -1.08680 0.00001 -0.00084 0.00117 0.00033 -1.08647 D43 -2.18482 0.00003 -0.00060 0.00133 0.00073 -2.18409 D44 1.01186 0.00003 -0.00060 0.00112 0.00052 1.01237 D45 0.11312 0.00001 -0.00002 -0.00034 -0.00036 0.11276 D46 -3.02465 0.00001 -0.00007 -0.00028 -0.00035 -3.02500 D47 -1.93184 -0.00000 0.00013 -0.00024 -0.00011 -1.93196 D48 1.21358 -0.00001 0.00007 -0.00018 -0.00011 1.21347 D49 2.25245 -0.00001 -0.00016 -0.00021 -0.00037 2.25207 D50 -0.88532 -0.00001 -0.00021 -0.00016 -0.00037 -0.88568 D51 -3.11040 -0.00001 0.00001 -0.00033 -0.00032 -3.11072 D52 -0.02755 0.00000 -0.00023 0.00016 -0.00006 -0.02761 D53 -0.02174 -0.00000 0.00001 -0.00013 -0.00012 -0.02186 D54 3.06112 0.00001 -0.00023 0.00037 0.00014 3.06125 D55 0.05342 0.00001 -0.00006 0.00036 0.00031 0.05372 D56 -3.12718 0.00001 -0.00010 0.00075 0.00065 -3.12653 D57 -3.03407 0.00001 -0.00006 0.00015 0.00009 -3.03397 D58 0.06852 0.00001 -0.00010 0.00054 0.00044 0.06896 D59 3.13984 -0.00001 -0.00003 -0.00005 -0.00008 3.13976 D60 -0.05300 -0.00000 0.00008 -0.00029 -0.00021 -0.05321 D61 0.05474 -0.00002 0.00020 -0.00053 -0.00033 0.05442 D62 -3.13809 -0.00001 0.00031 -0.00077 -0.00046 -3.13855 D63 -3.11011 0.00001 0.00002 0.00009 0.00011 -3.11000 D64 0.08426 0.00001 0.00005 0.00010 0.00015 0.08441 D65 0.08347 0.00001 -0.00009 0.00034 0.00024 0.08371 D66 -3.00535 0.00000 -0.00006 0.00035 0.00029 -3.00507 D67 -0.03704 0.00000 0.00000 0.00006 0.00006 -0.03698 D68 3.04923 0.00000 -0.00003 0.00004 0.00001 3.04924 D69 3.06310 -0.00001 0.00005 -0.00011 -0.00006 3.06304 D70 -0.03865 -0.00001 0.00010 -0.00051 -0.00041 -0.03906 D71 0.07675 0.00000 -0.00008 -0.00012 -0.00019 0.07655 D72 -3.12399 -0.00001 -0.00014 -0.00022 -0.00036 -3.12436 D73 -3.06862 0.00000 -0.00002 -0.00017 -0.00020 -3.06882 D74 0.01383 -0.00001 -0.00009 -0.00028 -0.00037 0.01346 D75 0.00407 0.00003 0.00010 0.00084 0.00095 0.00502 D76 3.13484 0.00002 0.00007 0.00060 0.00067 3.13551 D77 -3.12792 -0.00000 0.00005 -0.00004 0.00001 -3.12791 D78 0.00285 -0.00001 0.00002 -0.00029 -0.00026 0.00259 D79 -3.06299 -0.00002 -0.00026 -0.00119 -0.00145 -3.06444 D80 0.07827 -0.00002 -0.00023 -0.00121 -0.00144 0.07683 D81 0.09002 -0.00001 -0.00023 -0.00093 -0.00116 0.08886 D82 -3.05190 -0.00001 -0.00020 -0.00095 -0.00115 -3.05305 D83 -3.13886 -0.00000 0.00003 -0.00006 -0.00003 -3.13890 D84 0.00925 -0.00000 0.00002 -0.00014 -0.00012 0.00913 D85 0.00306 -0.00000 -0.00000 -0.00004 -0.00004 0.00302 D86 -3.13201 -0.00000 -0.00001 -0.00012 -0.00013 -3.13214 D87 3.13915 0.00000 -0.00002 0.00004 0.00002 3.13917 D88 -0.00108 0.00000 -0.00003 0.00005 0.00002 -0.00106 D89 -0.00276 0.00000 0.00001 0.00002 0.00002 -0.00274 D90 3.14019 0.00000 -0.00000 0.00003 0.00003 3.14022 D91 -0.00113 0.00000 0.00000 0.00005 0.00005 -0.00107 D92 -3.14060 -0.00000 -0.00000 -0.00002 -0.00002 -3.14063 D93 3.13409 0.00000 0.00001 0.00013 0.00014 3.13423 D94 -0.00539 0.00000 0.00001 0.00006 0.00006 -0.00533 D95 -0.00114 -0.00000 -0.00000 -0.00004 -0.00005 -0.00118 D96 3.14124 -0.00000 -0.00002 -0.00009 -0.00011 3.14113 D97 3.13835 0.00000 0.00000 0.00003 0.00003 3.13838 D98 -0.00247 -0.00000 -0.00001 -0.00002 -0.00003 -0.00250 D99 0.00143 0.00000 0.00001 0.00002 0.00003 0.00146 D100 -3.14105 0.00000 0.00000 0.00003 0.00003 -3.14101 D101 -3.14095 0.00000 0.00002 0.00007 0.00009 -3.14086 D102 -0.00023 0.00000 0.00002 0.00008 0.00009 -0.00014 D103 0.00054 -0.00000 -0.00001 -0.00001 -0.00002 0.00052 D104 3.14075 -0.00000 0.00000 -0.00002 -0.00002 3.14073 D105 -3.14017 -0.00000 -0.00001 -0.00002 -0.00002 -3.14019 D106 0.00005 -0.00000 0.00001 -0.00003 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.008210 0.000006 NO RMS Displacement 0.001564 0.000004 NO Predicted change in Energy=-5.838447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182498 5.354133 7.720530 2 9 0 -0.340156 7.437278 1.431343 3 9 0 2.940185 10.162640 4.812688 4 8 0 2.700973 5.929282 5.036372 5 1 0 1.753973 5.741211 4.981819 6 7 0 5.190629 6.067140 1.651446 7 7 0 4.921916 8.134825 2.531485 8 7 0 4.745939 7.186970 3.479943 9 7 0 1.869614 7.726715 8.747186 10 7 0 -0.080053 9.144492 15.959637 11 6 0 5.186284 7.412653 1.457589 12 6 0 4.905725 5.964526 2.937074 13 6 0 4.398615 7.544063 4.832909 14 6 0 2.893408 7.321327 5.129624 15 6 0 2.004419 8.106100 4.109019 16 6 0 1.190167 7.407067 3.212052 17 6 0 0.438836 8.123414 2.291623 18 6 0 0.424521 9.519829 2.276489 19 6 0 1.259210 10.207109 3.141232 20 6 0 2.040342 9.498587 4.014508 21 6 0 2.540127 7.843727 6.467154 22 6 0 2.188048 7.122221 7.591579 23 6 0 1.757971 5.502259 9.343727 24 6 0 1.635347 6.848358 9.728876 25 6 0 1.270110 7.318542 11.074355 26 6 0 1.108067 6.428063 12.144757 27 6 0 0.760501 6.893262 13.403413 28 6 0 0.570496 8.266800 13.608398 29 6 0 0.732709 9.166734 12.545039 30 6 0 1.079827 8.691056 11.291325 31 6 0 0.211354 8.750701 14.905093 32 1 0 5.389503 7.874919 0.500889 33 1 0 4.807181 5.054041 3.509992 34 1 0 1.164134 6.324563 3.173658 35 1 0 -0.283288 10.020807 1.615986 36 1 0 2.551717 8.921454 6.593453 37 1 0 1.607306 4.619557 9.950507 38 1 0 1.257183 5.362477 12.008988 39 1 0 0.637469 6.199585 14.227725 40 1 0 0.585600 10.229031 12.706584 41 1 0 1.206656 9.378988 10.463105 42 1 0 4.656019 8.591549 4.973758 43 1 0 4.973919 6.927945 5.528069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089227 0.000000 3 F 5.670217 5.442584 0.000000 4 O 2.793620 4.951641 4.246007 0.000000 5 H 2.798928 4.457342 4.580910 0.967035 0.000000 6 N 6.811095 5.702219 5.641903 4.204179 4.796689 7 N 6.493293 5.420912 3.639118 4.008924 4.665769 8 N 5.283284 5.488877 3.727139 2.861143 3.646603 9 N 2.604047 7.647771 4.749750 4.206193 4.258355 10 N 9.347130 14.630569 11.593659 11.721322 11.638662 11 C 7.244629 5.526557 4.885087 4.602700 5.195640 12 C 5.538050 5.652918 5.000543 3.044541 3.763562 13 C 4.247978 5.834209 2.997394 2.351787 3.204151 14 C 3.329870 4.913925 2.859317 1.408374 1.953696 15 C 4.544012 3.621368 2.366466 2.466517 2.533220 16 C 5.052290 2.348132 3.635627 2.791868 2.495001 17 C 6.338951 1.348218 4.095236 4.179130 3.826438 18 C 7.076799 2.374031 3.629611 5.068651 4.833654 19 C 6.736008 3.626797 2.370953 4.895921 4.855595 20 C 5.561591 4.072899 1.373963 3.771018 3.890446 21 C 2.810147 5.815550 2.876571 2.395435 2.691622 22 C 1.772792 6.666302 4.187134 2.866230 2.984369 23 C 1.684320 8.411435 6.606595 4.430000 4.368449 24 C 2.562330 8.549765 6.070912 4.898964 4.875899 25 C 3.992430 9.777256 7.077183 6.358825 6.311980 26 C 4.677768 10.857859 8.429885 7.301731 7.224724 27 C 6.056910 12.034860 9.446714 8.643035 8.557888 28 C 6.763813 12.239201 9.304523 9.136879 9.066260 29 C 6.317729 11.298508 8.102717 8.410424 8.365373 30 C 5.010141 10.040296 6.899219 7.027086 6.997565 31 C 8.187797 13.548844 10.549726 10.561735 10.483704 32 H 8.292313 5.821191 5.461175 5.619992 6.152116 33 H 4.970679 6.041165 5.592895 2.744448 3.458404 34 H 4.759500 2.556694 4.535594 2.447003 1.989386 35 H 8.069907 2.590743 4.542004 6.111091 5.813279 36 H 3.759309 6.100253 2.205124 3.376370 3.653451 37 H 2.417280 9.181955 7.674602 5.201942 5.095829 38 H 4.387157 10.896919 8.812536 7.143050 7.054880 39 H 6.741327 12.893215 10.471448 9.424016 9.324347 40 H 7.153702 11.652552 8.237844 9.044048 9.009862 41 H 4.967237 9.366728 5.962084 6.601734 6.601323 42 H 4.913647 6.232400 2.332028 3.303604 4.067723 43 H 3.882756 6.729188 3.887299 2.530885 3.474879 6 7 8 9 10 6 N 0.000000 7 N 2.263183 0.000000 8 N 2.189788 1.352395 0.000000 9 N 8.008299 6.936717 6.025646 0.000000 10 N 15.555530 14.365041 13.522753 7.604653 0.000000 11 C 1.359413 1.320861 2.082007 8.014808 15.525558 12 C 1.320810 2.207932 1.347073 6.788275 14.302354 13 C 3.595872 2.432981 1.441758 4.663772 12.100575 14 C 4.352922 3.395137 2.484224 3.781434 11.377811 15 C 4.510982 3.316810 2.959133 4.655609 12.077269 16 C 4.498288 3.862481 3.572635 5.585833 12.927994 17 C 5.217052 4.489507 4.565103 6.624106 13.715919 18 C 5.918406 4.712730 5.056203 6.868294 13.697592 19 C 5.900412 4.252242 4.625283 6.160492 12.931910 20 C 5.223332 3.516060 3.598554 5.056373 12.137032 21 C 5.776891 4.609463 3.770990 2.379459 9.933004 22 C 6.738981 5.839859 4.842783 1.342476 8.902711 23 C 8.442359 7.959120 6.793391 2.305761 7.772674 24 C 8.859752 8.016170 6.988534 1.337949 6.858368 25 C 10.282397 9.326449 8.353071 2.437566 5.387301 26 C 11.265308 10.482056 9.428099 3.716173 4.831555 27 C 12.586391 11.707164 10.697908 4.858521 3.508397 28 C 13.005877 11.901693 11.008449 5.060710 2.592659 29 C 12.171725 10.903465 10.109473 4.217807 3.510065 30 C 10.803282 9.581536 8.759014 2.833083 4.831570 31 C 14.410199 13.254240 12.391197 6.458962 1.162778 32 H 2.152068 2.099883 3.124454 8.967329 16.446907 33 H 2.151185 3.234482 2.134019 6.572723 13.986083 34 H 4.312315 4.220233 3.696875 5.790332 13.152234 35 H 6.752519 5.611525 6.066143 7.794347 14.371832 36 H 6.287639 4.768251 4.185331 2.555627 9.731462 37 H 9.154786 8.853566 7.636152 3.342338 7.709207 38 H 11.101677 10.532771 9.393870 4.074807 5.630228 39 H 13.375784 12.605700 11.548561 5.821221 3.490965 40 H 12.678474 11.257086 10.568513 4.856657 3.493089 41 H 10.221825 8.846564 8.129946 2.472630 5.649997 42 H 4.206686 2.498799 2.052416 4.769775 11.976046 43 H 3.976953 3.230911 2.076990 4.542847 11.801412 11 12 13 14 15 11 C 0.000000 12 C 2.089176 0.000000 13 C 3.468497 2.519184 0.000000 14 C 4.330064 3.270719 1.550258 0.000000 15 C 4.199430 3.791750 2.563606 1.564546 0.000000 16 C 4.364300 3.995236 3.597233 2.566216 1.398644 17 C 4.872274 5.003049 4.740636 3.836993 2.398808 18 C 5.271164 5.758276 5.121754 4.366829 2.802299 19 C 5.105443 5.598058 4.450781 3.866787 2.430265 20 C 4.559156 4.675561 3.170394 2.590688 1.396153 21 C 5.681875 4.646387 2.492897 1.478748 2.432411 22 C 6.833710 5.512753 3.560171 2.568735 3.623529 23 C 8.808751 7.153129 5.611545 4.728307 5.851742 24 C 9.018967 7.589803 5.664817 4.791611 5.770695 25 C 10.384000 9.014788 6.985274 6.162380 7.048075 26 C 11.481151 9.970883 8.095449 7.293659 8.257866 27 C 12.749903 11.295561 9.333432 8.555005 9.455373 28 C 13.026021 11.746142 9.601357 8.841914 9.608338 29 C 12.076533 10.953593 8.691886 7.941191 8.597012 30 C 10.733110 9.584622 7.351264 6.567480 7.265161 31 C 14.400543 13.154215 10.974425 10.237007 10.962928 32 H 1.081787 3.133470 4.456200 5.287924 4.952862 33 H 3.149464 1.080246 2.849078 3.380284 4.186809 34 H 4.506276 3.766311 3.834339 2.794589 2.180563 35 H 6.061664 6.717480 6.197021 5.451994 3.887792 36 H 5.966114 5.258697 2.899613 2.195440 2.671470 37 H 9.630166 7.866178 6.521805 5.674022 6.814445 38 H 11.444346 9.796630 8.131668 7.337573 8.396150 39 H 13.610276 12.072782 10.208643 9.440498 10.387086 40 H 12.475502 11.501862 9.151115 8.437479 8.968724 41 H 10.040081 9.054436 6.727159 5.960295 6.529248 42 H 3.746254 3.333419 1.087807 2.178200 2.830974 43 H 4.104735 2.765155 1.092623 2.154538 3.495666 16 17 18 19 20 16 C 0.000000 17 C 1.387386 0.000000 18 C 2.434185 1.396571 0.000000 19 C 2.801789 2.395128 1.384500 0.000000 20 C 2.396078 2.724748 2.373192 1.369227 0.000000 21 C 3.550881 4.682809 4.984654 4.276456 3.000636 22 C 4.500796 5.670244 6.091694 5.494075 4.297018 23 C 6.445784 7.638241 8.238010 7.800982 6.667154 24 C 6.555863 7.640035 8.008803 7.404035 6.312031 25 C 7.863208 8.858624 9.108410 8.442652 7.428815 26 C 8.986569 10.020296 10.363830 9.765629 8.740606 27 C 10.213347 11.184302 11.437665 10.795492 9.827372 28 C 10.450222 11.318449 11.401910 10.667740 9.783683 29 C 9.508435 10.310548 10.279240 9.475820 8.636549 30 C 8.181409 9.040338 9.076539 8.291840 7.384223 31 C 11.810615 12.631106 12.653799 11.899897 11.068394 32 H 5.020330 5.270444 5.523543 5.428613 5.118466 33 H 4.325308 5.476122 6.377500 6.267232 5.259650 34 H 1.083498 2.130706 3.400245 3.883846 3.398411 35 H 3.398549 2.139638 1.090062 2.177243 3.380071 36 H 3.947286 4.858691 4.849659 3.904012 2.691755 37 H 7.304176 8.502989 9.181623 8.815222 7.696007 38 H 9.031662 10.135070 10.615952 10.104829 9.035068 39 H 11.095429 12.091778 12.405700 11.804962 10.824105 40 H 9.923464 10.626692 10.455420 9.589066 8.843190 41 H 7.514421 8.302959 8.225099 7.368743 6.503363 42 H 4.064325 5.019724 5.103189 4.184076 2.929956 43 H 4.462093 5.698308 6.163414 5.499907 4.183891 21 22 23 24 25 21 C 0.000000 22 C 1.381616 0.000000 23 C 3.790635 2.424720 0.000000 24 C 3.528203 2.224527 1.405475 0.000000 25 C 4.807813 3.607060 2.555771 1.471321 0.000000 26 C 6.024125 4.730713 3.020805 2.508217 1.401775 27 C 7.223721 5.988967 4.405779 3.777512 2.421792 28 C 7.419960 6.334718 5.219215 4.265744 2.794642 29 C 6.477483 5.552910 4.972719 3.757711 2.422297 30 C 5.111073 4.168635 3.797558 2.478989 1.402526 31 C 8.800261 7.748984 6.623684 5.695602 4.224523 32 H 6.611825 7.816249 9.849534 10.015152 11.361212 33 H 4.654749 5.272246 6.597806 7.207956 8.652077 34 H 3.879217 4.604637 6.252885 6.592972 7.963682 35 H 6.020397 7.086397 9.181612 8.919898 9.958716 36 H 1.085164 2.089438 4.459253 3.868894 4.928522 37 H 4.837269 3.487854 1.081686 2.239969 2.943002 38 H 6.206003 4.845277 2.715501 2.747683 2.167925 39 H 8.157804 6.877062 5.059172 4.653634 3.405296 40 H 6.959910 6.195433 5.918247 4.625761 3.406416 41 H 4.483614 3.781771 4.072589 2.669636 2.150137 42 H 2.695639 3.886231 6.085970 5.896976 7.092406 43 H 2.764757 3.472304 5.189812 5.366486 6.680723 26 27 28 29 30 26 C 0.000000 27 C 1.386155 0.000000 28 C 2.410847 1.401688 0.000000 29 C 2.793105 2.430279 1.402472 0.000000 30 C 2.418736 2.791944 2.410029 1.385120 0.000000 31 C 3.717283 2.450854 1.429881 2.452498 3.717139 32 H 12.490147 13.742869 13.970798 12.977521 11.647871 33 H 9.493711 10.846112 11.412674 10.730687 9.363236 34 H 8.971871 10.253498 10.630545 9.802389 8.455998 35 H 11.211543 12.239872 12.150038 11.009354 9.860958 36 H 6.254447 7.327863 7.318692 6.228188 4.928442 37 H 2.886983 4.220116 5.268542 5.307856 4.318928 38 H 1.084501 2.129417 3.385963 3.877473 3.409683 39 H 2.147654 1.084350 2.159035 3.412400 3.876281 40 H 3.877626 3.412260 2.159594 1.084534 2.147693 41 H 3.397887 3.875990 3.396252 2.145722 1.084105 42 H 8.288056 9.440251 9.557927 8.546783 7.260214 43 H 7.679535 8.931693 9.299160 8.499288 7.175488 31 32 33 34 35 31 C 0.000000 32 H 15.331709 0.000000 33 H 12.831026 4.165472 0.000000 34 H 12.017507 5.234601 3.872872 0.000000 35 H 13.358825 6.166752 7.359952 4.264223 0.000000 36 H 8.636539 6.802029 5.436151 4.512674 5.832753 37 H 6.600224 10.686331 7.204735 7.002079 10.109999 38 H 4.578345 12.482979 9.215777 8.888043 11.492936 39 H 2.673686 14.622400 11.557187 11.067311 13.210052 40 H 2.675623 13.326602 11.365720 10.317764 11.126531 41 H 4.595283 10.908904 8.945095 7.903629 8.994631 42 H 10.881718 4.588912 3.831374 4.535730 6.141186 43 H 10.673942 5.132447 2.758977 4.519047 7.246269 36 37 38 39 40 36 H 0.000000 37 H 5.537873 0.000000 38 H 6.608340 2.216272 0.000000 39 H 8.327966 4.661724 2.451038 0.000000 40 H 6.553300 6.332934 4.961957 4.307319 0.000000 41 H 4.122224 4.803693 4.304030 4.960336 2.478202 42 H 2.675881 7.059703 8.454198 10.368517 8.890797 43 H 3.313033 6.018363 7.633291 9.747785 9.038008 41 42 43 41 H 0.000000 42 H 6.530781 0.000000 43 H 6.674913 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): 0.3150236 0.0583500 0.0551706 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4841773108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.001692 -0.001143 0.000721 Rot= 1.000000 0.000022 -0.000016 -0.000070 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 3.33D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3035 2938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2494 1738. Error on total polarization charges = 0.00986 SCF Done: E(RAPF) = -1753.54642160 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037703 0.000021201 0.000023470 2 9 -0.000002975 -0.000008560 -0.000026983 3 9 -0.000011881 -0.000002632 -0.000009665 4 8 0.000027446 0.000050061 -0.000017897 5 1 -0.000021903 0.000005988 -0.000020151 6 7 0.000034433 0.000051713 -0.000018083 7 7 0.000026153 -0.000052992 -0.000019791 8 7 0.000006415 -0.000023926 0.000015946 9 7 -0.000009126 0.000008291 0.000017431 10 7 -0.000029342 -0.000008167 -0.000017718 11 6 -0.000028059 0.000033817 -0.000085483 12 6 -0.000038595 0.000008106 0.000079431 13 6 -0.000028634 -0.000016684 0.000017693 14 6 -0.000040932 -0.000031575 0.000018772 15 6 0.000034406 -0.000014620 0.000021967 16 6 0.000010840 0.000001573 0.000007571 17 6 -0.000014111 0.000051997 0.000026680 18 6 0.000003844 -0.000064284 -0.000004361 19 6 -0.000017850 0.000053187 -0.000006471 20 6 0.000034679 -0.000024724 0.000009811 21 6 0.000008712 0.000003003 -0.000023791 22 6 0.000018508 -0.000041773 0.000012342 23 6 0.000050834 -0.000013320 -0.000027489 24 6 -0.000039791 0.000029613 0.000022956 25 6 0.000004219 0.000016256 -0.000013344 26 6 0.000004660 0.000007288 -0.000025057 27 6 -0.000006548 0.000028394 0.000005406 28 6 -0.000021863 -0.000020342 -0.000026666 29 6 -0.000007605 -0.000004971 0.000022925 30 6 0.000022713 -0.000036626 -0.000017796 31 6 0.000062805 0.000020617 0.000047925 32 1 0.000005198 0.000002099 -0.000014959 33 1 -0.000005083 -0.000006069 0.000008479 34 1 -0.000011465 -0.000011526 0.000005041 35 1 -0.000008494 0.000003576 -0.000002166 36 1 0.000000984 0.000002909 0.000011552 37 1 0.000003698 -0.000010916 -0.000000053 38 1 -0.000001188 -0.000007742 -0.000002337 39 1 -0.000000009 -0.000001140 0.000003795 40 1 0.000001143 0.000000110 0.000003378 41 1 0.000002332 0.000004553 -0.000004635 42 1 0.000003764 0.000006268 -0.000002097 43 1 0.000015374 -0.000008032 0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085483 RMS 0.000024769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079657 RMS 0.000016787 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.83D-07 DEPred=-5.84D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 6.05D-03 DXMaxT set to 1.30D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00516 0.00888 0.01140 0.01179 Eigenvalues --- 0.01284 0.01457 0.01556 0.01673 0.01710 Eigenvalues --- 0.01785 0.01822 0.01899 0.02019 0.02033 Eigenvalues --- 0.02063 0.02067 0.02120 0.02125 0.02134 Eigenvalues --- 0.02141 0.02171 0.02172 0.02188 0.02203 Eigenvalues --- 0.02206 0.02237 0.02285 0.02299 0.02339 Eigenvalues --- 0.02424 0.02450 0.02504 0.02518 0.03488 Eigenvalues --- 0.04452 0.05460 0.06196 0.06834 0.07468 Eigenvalues --- 0.07868 0.08445 0.09382 0.11906 0.12900 Eigenvalues --- 0.15806 0.15882 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16023 0.16056 Eigenvalues --- 0.16279 0.17650 0.20271 0.22033 0.22166 Eigenvalues --- 0.22868 0.23002 0.23305 0.23563 0.23705 Eigenvalues --- 0.23841 0.24010 0.24589 0.24844 0.24943 Eigenvalues --- 0.25000 0.25123 0.25168 0.25622 0.25842 Eigenvalues --- 0.27253 0.27883 0.29971 0.32315 0.33586 Eigenvalues --- 0.34266 0.34444 0.34952 0.35090 0.35298 Eigenvalues --- 0.35349 0.35367 0.35440 0.35518 0.35639 Eigenvalues --- 0.35784 0.35826 0.35910 0.36234 0.37528 Eigenvalues --- 0.39732 0.41048 0.41569 0.42192 0.42350 Eigenvalues --- 0.43344 0.43793 0.44262 0.45343 0.45684 Eigenvalues --- 0.46327 0.46588 0.46668 0.46797 0.48003 Eigenvalues --- 0.48775 0.49486 0.51396 0.51904 0.52518 Eigenvalues --- 0.53606 0.53757 0.54174 0.55724 0.56732 Eigenvalues --- 0.59736 0.65672 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.51965112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32894 -0.01046 -0.22775 -0.09647 -0.00098 RFO-DIIS coefs: 0.01142 -0.00470 Iteration 1 RMS(Cart)= 0.00140092 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000121 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 3.35009 -0.00002 0.00009 -0.00014 -0.00005 3.35005 R2 3.18290 -0.00002 -0.00001 -0.00013 -0.00014 3.18277 R3 2.54776 0.00002 -0.00006 0.00009 0.00003 2.54779 R4 2.59641 -0.00001 -0.00013 0.00014 0.00001 2.59643 R5 1.82743 0.00002 -0.00011 0.00008 -0.00004 1.82739 R6 2.66144 -0.00005 0.00034 -0.00028 0.00005 2.66150 R7 2.56892 -0.00001 0.00007 -0.00005 0.00002 2.56894 R8 2.49597 0.00008 -0.00008 0.00017 0.00008 2.49605 R9 2.55566 0.00005 -0.00004 0.00009 0.00006 2.55571 R10 2.49607 0.00000 -0.00003 0.00003 -0.00001 2.49606 R11 2.54560 -0.00004 0.00003 -0.00010 -0.00006 2.54554 R12 2.72453 0.00003 -0.00002 0.00007 0.00006 2.72458 R13 2.53691 0.00001 -0.00006 0.00008 0.00002 2.53693 R14 2.52836 -0.00002 0.00012 -0.00013 -0.00001 2.52835 R15 2.19733 -0.00001 0.00003 -0.00002 0.00001 2.19734 R16 2.04428 0.00001 -0.00004 0.00006 0.00002 2.04430 R17 2.04137 0.00001 -0.00004 0.00004 0.00000 2.04137 R18 2.92956 0.00000 -0.00005 0.00007 0.00002 2.92958 R19 2.05566 0.00001 -0.00003 0.00002 -0.00000 2.05565 R20 2.06476 0.00002 -0.00006 0.00007 0.00001 2.06477 R21 2.95656 -0.00004 -0.00005 -0.00022 -0.00027 2.95629 R22 2.79443 0.00001 0.00000 0.00002 0.00002 2.79445 R23 2.64305 0.00000 -0.00007 0.00004 -0.00003 2.64302 R24 2.63835 0.00000 0.00015 -0.00008 0.00007 2.63842 R25 2.62178 0.00001 0.00001 0.00000 0.00001 2.62179 R26 2.04751 0.00001 -0.00001 0.00003 0.00003 2.04754 R27 2.63914 -0.00004 0.00014 -0.00018 -0.00004 2.63910 R28 2.61633 0.00002 -0.00007 0.00015 0.00007 2.61640 R29 2.05992 0.00001 -0.00002 0.00004 0.00001 2.05993 R30 2.58746 0.00004 -0.00014 0.00017 0.00002 2.58748 R31 2.61088 0.00002 0.00000 -0.00002 -0.00002 2.61085 R32 2.05066 0.00000 -0.00001 0.00002 0.00001 2.05067 R33 2.65596 0.00003 -0.00009 0.00015 0.00006 2.65603 R34 2.04409 0.00001 -0.00002 0.00003 0.00001 2.04410 R35 2.78039 -0.00003 0.00007 -0.00011 -0.00004 2.78035 R36 2.64897 -0.00001 0.00004 -0.00005 -0.00001 2.64896 R37 2.65039 -0.00003 0.00004 -0.00008 -0.00004 2.65035 R38 2.61945 0.00002 -0.00000 0.00004 0.00004 2.61950 R39 2.04941 0.00001 -0.00005 0.00004 -0.00001 2.04940 R40 2.64881 -0.00002 0.00003 -0.00006 -0.00003 2.64878 R41 2.04912 0.00000 -0.00003 0.00002 -0.00001 2.04911 R42 2.65029 -0.00001 0.00004 -0.00004 -0.00000 2.65029 R43 2.70208 0.00002 -0.00008 0.00009 0.00001 2.70210 R44 2.61750 0.00002 -0.00004 0.00006 0.00003 2.61753 R45 2.04947 0.00000 -0.00003 0.00001 -0.00001 2.04946 R46 2.04866 0.00001 -0.00002 0.00003 0.00001 2.04867 A1 1.55397 0.00001 -0.00001 0.00002 0.00001 1.55398 A2 1.90685 -0.00002 0.00007 -0.00013 -0.00006 1.90680 A3 1.78750 0.00004 -0.00020 0.00029 0.00009 1.78759 A4 1.78548 0.00006 -0.00020 0.00035 0.00014 1.78562 A5 1.91555 -0.00002 0.00009 -0.00015 -0.00006 1.91548 A6 2.11283 0.00003 -0.00011 0.00019 0.00008 2.11292 A7 2.25431 -0.00001 0.00002 -0.00004 -0.00002 2.25428 A8 1.95791 -0.00000 0.00005 -0.00003 0.00002 1.95793 A9 2.01070 -0.00007 0.00025 -0.00040 -0.00016 2.01054 A10 2.15132 0.00003 -0.00012 0.00018 0.00005 2.15137 A11 2.12114 0.00004 -0.00012 0.00023 0.00011 2.12125 A12 1.92554 -0.00002 0.00007 -0.00008 -0.00002 1.92552 A13 2.21604 0.00001 0.00004 0.00005 0.00008 2.21612 A14 2.14161 0.00000 -0.00010 0.00004 -0.00007 2.14154 A15 1.95835 0.00000 -0.00003 0.00002 -0.00000 1.95835 A16 1.87864 -0.00000 0.00002 -0.00008 -0.00007 1.87857 A17 1.90767 -0.00000 0.00006 -0.00004 0.00003 1.90770 A18 1.92124 -0.00000 0.00011 -0.00005 0.00006 1.92130 A19 1.88435 0.00001 -0.00004 0.00009 0.00005 1.88440 A20 1.91348 -0.00000 -0.00013 0.00006 -0.00007 1.91341 A21 1.83589 0.00000 -0.00010 0.00004 -0.00006 1.83583 A22 1.95514 -0.00003 0.00015 -0.00025 -0.00010 1.95504 A23 1.95673 0.00002 -0.00030 0.00019 -0.00011 1.95662 A24 1.93347 0.00001 0.00012 0.00002 0.00014 1.93360 A25 1.93299 -0.00001 0.00001 0.00001 0.00002 1.93301 A26 1.85156 0.00001 0.00012 -0.00001 0.00011 1.85167 A27 2.09261 -0.00004 0.00015 -0.00012 0.00003 2.09263 A28 2.12918 0.00004 -0.00007 0.00016 0.00009 2.12927 A29 2.06014 -0.00000 -0.00007 -0.00003 -0.00010 2.06004 A30 2.07451 0.00000 0.00016 -0.00010 0.00006 2.07457 A31 2.13654 -0.00000 -0.00005 0.00009 0.00003 2.13658 A32 2.07069 -0.00000 -0.00010 0.00002 -0.00008 2.07061 A33 2.06400 0.00000 -0.00005 0.00003 -0.00002 2.06398 A34 2.08981 -0.00001 0.00015 -0.00009 0.00006 2.08987 A35 2.12823 0.00000 -0.00012 0.00008 -0.00003 2.12820 A36 2.07534 0.00001 -0.00012 0.00020 0.00008 2.07542 A37 2.06321 -0.00001 0.00000 -0.00010 -0.00010 2.06312 A38 2.14335 -0.00000 0.00011 -0.00010 0.00001 2.14336 A39 2.07764 -0.00002 0.00024 -0.00040 -0.00015 2.07749 A40 2.04831 0.00001 0.00007 -0.00013 -0.00006 2.04825 A41 2.08753 -0.00001 0.00005 -0.00011 -0.00006 2.08747 A42 2.14671 -0.00000 -0.00013 0.00026 0.00013 2.14684 A43 2.23004 0.00004 0.00004 -0.00000 0.00004 2.23008 A44 2.04157 -0.00001 -0.00003 0.00003 -0.00000 2.04156 A45 2.01157 -0.00003 -0.00001 -0.00002 -0.00004 2.01153 A46 1.96680 0.00000 -0.00004 0.00004 -0.00001 1.96679 A47 2.19054 0.00003 0.00002 0.00001 0.00003 2.19058 A48 2.12452 -0.00003 0.00002 -0.00004 -0.00002 2.12451 A49 1.95014 0.00000 0.00006 -0.00000 0.00005 1.95019 A50 2.09895 -0.00001 -0.00006 -0.00001 -0.00007 2.09888 A51 2.23406 0.00001 0.00000 0.00001 0.00002 2.23408 A52 1.99590 -0.00001 -0.00005 -0.00002 -0.00007 1.99583 A53 2.09977 -0.00001 0.00003 -0.00003 -0.00000 2.09976 A54 2.18746 0.00002 0.00002 0.00005 0.00007 2.18754 A55 2.12232 0.00000 -0.00002 0.00003 0.00001 2.12233 A56 2.08045 -0.00000 0.00002 -0.00003 -0.00001 2.08044 A57 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A58 2.10501 -0.00000 0.00000 -0.00001 -0.00001 2.10500 A59 2.10910 -0.00000 0.00005 -0.00001 0.00003 2.10913 A60 2.06906 0.00000 -0.00005 0.00002 -0.00002 2.06904 A61 2.08937 0.00001 -0.00004 0.00004 0.00000 2.08937 A62 2.09905 -0.00000 -0.00002 0.00001 -0.00001 2.09904 A63 2.09476 -0.00000 0.00006 -0.00005 0.00001 2.09477 A64 2.09697 -0.00001 0.00006 -0.00005 0.00000 2.09698 A65 2.09242 0.00001 -0.00004 0.00004 -0.00000 2.09242 A66 2.09379 0.00000 -0.00002 0.00002 -0.00000 2.09379 A67 2.08851 0.00000 -0.00005 0.00003 -0.00001 2.08850 A68 2.09427 -0.00000 0.00006 -0.00005 0.00001 2.09428 A69 2.10040 0.00000 -0.00001 0.00002 0.00000 2.10041 A70 2.10609 0.00000 0.00002 -0.00001 0.00001 2.10610 A71 2.07936 0.00000 0.00002 -0.00001 0.00001 2.07938 A72 2.09773 -0.00000 -0.00004 0.00002 -0.00002 2.09771 A73 3.14179 -0.00000 -0.00020 0.00016 -0.00004 3.14175 A74 3.14231 -0.00006 0.00025 -0.00214 -0.00190 3.14041 D1 -0.00648 -0.00001 -0.00010 -0.00002 -0.00012 -0.00661 D2 3.08043 -0.00001 -0.00006 0.00017 0.00010 3.08053 D3 0.00085 0.00002 0.00003 0.00017 0.00019 0.00104 D4 3.13453 0.00000 0.00007 0.00005 0.00012 3.13465 D5 -2.88637 0.00001 0.00149 0.00010 0.00159 -2.88477 D6 -0.78462 0.00001 0.00166 0.00001 0.00166 -0.78296 D7 1.29478 0.00001 0.00171 -0.00005 0.00166 1.29644 D8 0.00192 0.00002 0.00001 0.00008 0.00009 0.00201 D9 3.13627 -0.00000 0.00008 -0.00008 -0.00000 3.13627 D10 -0.00428 -0.00001 -0.00000 -0.00013 -0.00014 -0.00441 D11 3.13895 -0.00001 0.00013 -0.00011 0.00002 3.13897 D12 -0.00381 0.00001 0.00001 -0.00009 -0.00008 -0.00389 D13 -3.11449 0.00001 0.00011 -0.00003 0.00009 -3.11441 D14 0.00116 -0.00002 -0.00001 0.00000 -0.00001 0.00115 D15 -3.13334 0.00000 -0.00008 0.00016 0.00008 -3.13325 D16 0.00537 0.00001 -0.00000 0.00015 0.00014 0.00551 D17 -3.13778 -0.00000 -0.00013 0.00012 -0.00001 -3.13778 D18 3.11281 0.00000 -0.00012 0.00008 -0.00004 3.11277 D19 -0.03034 -0.00000 -0.00025 0.00006 -0.00019 -0.03053 D20 1.78205 -0.00001 -0.00002 -0.00016 -0.00018 1.78186 D21 -0.33431 -0.00000 -0.00015 -0.00006 -0.00021 -0.33452 D22 -2.41141 0.00000 -0.00004 -0.00006 -0.00011 -2.41151 D23 -1.32202 -0.00000 0.00011 -0.00009 0.00002 -1.32200 D24 2.84481 -0.00000 -0.00002 0.00001 -0.00001 2.84480 D25 0.76771 0.00001 0.00008 0.00001 0.00010 0.76781 D26 0.01053 0.00001 0.00015 -0.00014 0.00001 0.01055 D27 -3.07873 -0.00000 0.00011 -0.00032 -0.00021 -3.07894 D28 -0.01005 0.00001 -0.00013 0.00027 0.00014 -0.00991 D29 -3.14116 0.00000 -0.00014 0.00012 -0.00002 -3.14118 D30 1.14009 -0.00001 0.00043 0.00014 0.00057 1.14066 D31 -0.97589 0.00002 0.00024 0.00041 0.00065 -0.97524 D32 -3.02547 0.00001 0.00001 0.00040 0.00041 -3.02506 D33 -3.05139 -0.00002 0.00051 0.00002 0.00052 -3.05087 D34 1.11581 0.00001 0.00032 0.00028 0.00060 1.11642 D35 -0.93377 0.00001 0.00009 0.00028 0.00037 -0.93341 D36 -0.96319 -0.00002 0.00039 0.00011 0.00051 -0.96269 D37 -3.07917 0.00001 0.00020 0.00038 0.00059 -3.07858 D38 1.15443 0.00001 -0.00003 0.00038 0.00035 1.15478 D39 -0.04377 0.00002 -0.00031 0.00064 0.00033 -0.04344 D40 -3.13049 0.00001 -0.00031 0.00033 0.00002 -3.13047 D41 2.00025 0.00000 -0.00027 0.00055 0.00028 2.00053 D42 -1.08647 0.00000 -0.00026 0.00024 -0.00003 -1.08650 D43 -2.18409 -0.00000 -0.00011 0.00057 0.00045 -2.18364 D44 1.01237 -0.00000 -0.00011 0.00026 0.00015 1.01252 D45 0.11276 0.00001 -0.00006 -0.00033 -0.00039 0.11237 D46 -3.02500 0.00001 -0.00014 -0.00025 -0.00040 -3.02539 D47 -1.93196 -0.00000 0.00025 -0.00052 -0.00026 -1.93222 D48 1.21347 -0.00000 0.00017 -0.00044 -0.00026 1.21321 D49 2.25207 -0.00001 0.00003 -0.00054 -0.00051 2.25157 D50 -0.88568 -0.00001 -0.00005 -0.00046 -0.00051 -0.88619 D51 -3.11072 -0.00000 -0.00021 -0.00008 -0.00030 -3.11102 D52 -0.02761 -0.00000 0.00001 -0.00010 -0.00009 -0.02771 D53 -0.02186 -0.00000 -0.00022 0.00022 0.00001 -0.02185 D54 3.06125 0.00000 0.00000 0.00020 0.00021 3.06146 D55 0.05372 -0.00000 0.00070 -0.00049 0.00021 0.05393 D56 -3.12653 0.00000 0.00039 0.00015 0.00054 -3.12599 D57 -3.03397 -0.00000 0.00070 -0.00079 -0.00009 -3.03407 D58 0.06896 0.00000 0.00038 -0.00015 0.00023 0.06919 D59 3.13976 -0.00001 0.00021 -0.00050 -0.00029 3.13947 D60 -0.05321 -0.00000 -0.00014 -0.00001 -0.00015 -0.05336 D61 0.05442 -0.00001 0.00000 -0.00048 -0.00048 0.05393 D62 -3.13855 -0.00000 -0.00036 0.00001 -0.00035 -3.13890 D63 -3.11000 0.00001 -0.00002 0.00023 0.00021 -3.10979 D64 0.08441 0.00001 0.00004 0.00025 0.00029 0.08470 D65 0.08371 -0.00000 0.00035 -0.00027 0.00008 0.08379 D66 -3.00507 0.00000 0.00041 -0.00026 0.00015 -3.00491 D67 -0.03698 0.00000 -0.00019 0.00034 0.00015 -0.03683 D68 3.04924 0.00000 -0.00026 0.00032 0.00007 3.04930 D69 3.06304 -0.00000 -0.00050 0.00052 0.00002 3.06306 D70 -0.03906 -0.00001 -0.00018 -0.00013 -0.00031 -0.03938 D71 0.07655 -0.00001 -0.00021 -0.00012 -0.00033 0.07622 D72 -3.12436 0.00000 -0.00017 0.00008 -0.00009 -3.12444 D73 -3.06882 -0.00001 -0.00013 -0.00020 -0.00033 -3.06915 D74 0.01346 0.00000 -0.00009 0.00000 -0.00008 0.01337 D75 0.00502 -0.00002 0.00005 -0.00029 -0.00024 0.00478 D76 3.13551 -0.00001 0.00006 -0.00013 -0.00007 3.13544 D77 -3.12791 -0.00000 0.00001 -0.00016 -0.00016 -3.12807 D78 0.00259 0.00000 0.00001 -0.00000 0.00000 0.00259 D79 -3.06444 -0.00001 -0.00095 -0.00047 -0.00142 -3.06586 D80 0.07683 -0.00001 -0.00094 -0.00046 -0.00140 0.07543 D81 0.08886 -0.00001 -0.00095 -0.00064 -0.00159 0.08727 D82 -3.05305 -0.00001 -0.00094 -0.00063 -0.00157 -3.05462 D83 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D84 0.00913 -0.00000 -0.00008 -0.00004 -0.00012 0.00901 D85 0.00302 0.00000 -0.00001 -0.00001 -0.00002 0.00300 D86 -3.13214 -0.00000 -0.00009 -0.00005 -0.00014 -3.13227 D87 3.13917 -0.00000 0.00000 -0.00001 -0.00000 3.13916 D88 -0.00106 -0.00000 0.00002 -0.00001 0.00001 -0.00105 D89 -0.00274 -0.00000 0.00001 0.00000 0.00001 -0.00273 D90 3.14022 0.00000 0.00002 0.00000 0.00002 3.14025 D91 -0.00107 -0.00000 0.00001 -0.00002 -0.00001 -0.00108 D92 -3.14063 -0.00000 -0.00003 0.00001 -0.00002 -3.14064 D93 3.13423 0.00000 0.00009 0.00002 0.00010 3.13433 D94 -0.00533 0.00000 0.00005 0.00005 0.00010 -0.00523 D95 -0.00118 0.00000 -0.00001 0.00006 0.00005 -0.00113 D96 3.14113 0.00000 -0.00003 0.00010 0.00007 3.14120 D97 3.13838 0.00000 0.00003 0.00003 0.00005 3.13843 D98 -0.00250 0.00000 0.00001 0.00007 0.00008 -0.00242 D99 0.00146 -0.00000 0.00001 -0.00007 -0.00005 0.00140 D100 -3.14101 -0.00000 0.00002 -0.00002 0.00000 -3.14101 D101 -3.14086 -0.00000 0.00003 -0.00011 -0.00008 -3.14093 D102 -0.00014 -0.00000 0.00004 -0.00006 -0.00002 -0.00016 D103 0.00052 0.00000 -0.00001 0.00004 0.00002 0.00055 D104 3.14073 0.00000 -0.00002 0.00004 0.00001 3.14074 D105 -3.14019 -0.00000 -0.00002 -0.00001 -0.00003 -3.14022 D106 0.00002 -0.00000 -0.00003 -0.00001 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007714 0.000006 NO RMS Displacement 0.001401 0.000004 NO Predicted change in Energy=-2.224682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181983 5.354111 7.720445 2 9 0 -0.340571 7.435630 1.432338 3 9 0 2.940175 10.162545 4.811988 4 8 0 2.701670 5.929182 5.036676 5 1 0 1.754776 5.741096 4.980716 6 7 0 5.190696 6.068503 1.650774 7 7 0 4.921965 8.135757 2.531543 8 7 0 4.746260 7.187590 3.479784 9 7 0 1.869988 7.726712 8.747282 10 7 0 -0.081238 9.144705 15.959263 11 6 0 5.186190 7.414081 1.457285 12 6 0 4.905951 5.965382 2.936442 13 6 0 4.399072 7.544148 4.832957 14 6 0 2.893884 7.321300 5.129735 15 6 0 2.004701 8.105590 4.109147 16 6 0 1.190228 7.406238 3.212654 17 6 0 0.438357 8.122196 2.292357 18 6 0 0.423606 9.518584 2.277042 19 6 0 1.258421 10.206356 3.141336 20 6 0 2.040225 9.498099 4.014243 21 6 0 2.540583 7.843663 6.467286 22 6 0 2.188309 7.122183 7.591651 23 6 0 1.757536 5.502259 9.343585 24 6 0 1.635234 6.848383 9.728877 25 6 0 1.270059 7.318619 11.074332 26 6 0 1.105870 6.427983 12.144266 27 6 0 0.758397 6.893278 13.402937 28 6 0 0.570676 8.267047 13.608379 29 6 0 0.735005 9.167132 12.545474 30 6 0 1.082015 8.691351 11.291753 31 6 0 0.211729 8.751049 14.905096 32 1 0 5.389244 7.876684 0.500701 33 1 0 4.807589 5.054722 3.509119 34 1 0 1.164225 6.323709 3.174581 35 1 0 -0.284715 10.019164 1.616776 36 1 0 2.552332 8.921385 6.593663 37 1 0 1.606611 4.619517 9.950255 38 1 0 1.253101 5.362186 12.008144 39 1 0 0.633684 6.199473 14.226882 40 1 0 0.589660 10.229612 12.707369 41 1 0 1.210478 9.379413 10.463889 42 1 0 4.656547 8.591570 4.974141 43 1 0 4.974491 6.927811 5.527836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087756 0.000000 3 F 5.670539 5.442554 0.000000 4 O 2.793457 4.951350 4.246025 0.000000 5 H 2.799710 4.455661 4.580704 0.967014 0.000000 6 N 6.812020 5.701900 5.640859 4.204639 4.795962 7 N 6.493825 5.421505 3.638103 4.009286 4.665183 8 N 5.283973 5.489026 3.726535 2.861442 3.646110 9 N 2.604029 7.647203 4.750277 4.206116 4.259456 10 N 9.347132 14.629413 11.594252 11.721223 11.639759 11 C 7.245406 5.526860 4.883920 4.603238 5.195002 12 C 5.538983 5.652429 4.999812 3.044855 3.762879 13 C 4.248450 5.834398 2.997470 2.351763 3.203924 14 C 3.329926 4.913809 2.859332 1.408403 1.953668 15 C 4.543516 3.621389 2.366465 2.466339 2.532376 16 C 5.051236 2.348135 3.635575 2.791632 2.493483 17 C 6.337718 1.348234 4.095199 4.178898 3.824902 18 C 7.075687 2.374066 3.629566 5.068428 4.832316 19 C 6.735391 3.626896 2.370926 4.895866 4.854713 20 C 5.561354 4.072861 1.373971 3.770948 3.889810 21 C 2.810137 5.815345 2.876960 2.395377 2.692243 22 C 1.772768 6.665630 4.187556 2.866128 2.985353 23 C 1.684247 8.409983 6.606987 4.429799 4.369403 24 C 2.562339 8.548756 6.071436 4.898874 4.877028 25 C 3.992424 9.776291 7.077722 6.358721 6.313135 26 C 4.677757 10.856010 8.430536 7.301590 7.225603 27 C 6.056925 12.033168 9.447363 8.642923 8.558861 28 C 6.763820 12.238366 9.305049 9.136785 9.067474 29 C 6.317735 11.298529 8.103112 8.410360 8.366793 30 C 5.010123 10.040351 6.899603 7.027009 6.998985 31 C 8.187814 13.548084 10.550241 10.561651 10.484948 32 H 8.293045 5.821791 5.459880 5.620576 6.151473 33 H 4.971791 6.040306 5.592366 2.744631 3.457799 34 H 4.758238 2.556597 4.535611 2.446791 1.987539 35 H 8.068587 2.590711 4.542010 6.110824 5.811840 36 H 3.759287 6.100461 2.205734 3.376358 3.654030 37 H 2.417175 9.180246 7.674981 5.201696 5.096686 38 H 4.387169 10.894340 8.813304 7.142913 7.055494 39 H 6.741334 12.890990 10.472157 9.423880 9.325157 40 H 7.153699 11.653240 8.238111 9.043994 9.011406 41 H 4.967229 9.367655 5.962310 6.601697 6.602939 42 H 4.913939 6.233118 2.332421 3.303599 4.067619 43 H 3.883577 6.729106 3.887722 2.530655 3.474795 6 7 8 9 10 6 N 0.000000 7 N 2.263075 0.000000 8 N 2.189785 1.352425 0.000000 9 N 8.008570 6.936663 6.025789 0.000000 10 N 15.556000 14.365015 13.523033 7.604646 0.000000 11 C 1.359425 1.320857 2.082148 8.014924 15.525728 12 C 1.320855 2.207878 1.347039 6.788610 14.302937 13 C 3.595898 2.433089 1.441787 4.663855 12.100811 14 C 4.352932 3.395152 2.484253 3.781451 11.377821 15 C 4.510419 3.316651 2.958879 4.655534 12.077092 16 C 4.498082 3.862897 3.572747 5.585417 12.927294 17 C 5.216704 4.490004 4.565248 6.623597 13.714949 18 C 5.917804 4.712984 5.056229 6.867811 13.696635 19 C 5.899694 4.252151 4.625204 6.160299 12.931397 20 C 5.222411 3.515509 3.598155 5.056526 12.137091 21 C 5.776943 4.609378 3.771022 2.379445 9.932990 22 C 6.739331 5.839940 4.843020 1.342485 8.902717 23 C 8.443137 7.959450 6.793893 2.305734 7.772753 24 C 8.860320 8.016330 6.988899 1.337945 6.858358 25 C 10.282880 9.326487 8.353340 2.437542 5.387313 26 C 11.266251 10.482534 9.428822 3.716190 4.831563 27 C 12.587250 11.707530 10.698534 4.858535 3.508377 28 C 13.006248 11.901565 11.008595 5.060675 2.592669 29 C 12.171655 10.902898 10.109179 4.217731 3.510087 30 C 10.803197 9.580980 8.758701 2.832977 4.831598 31 C 14.410525 13.254046 12.391293 6.458929 1.162782 32 H 2.152117 2.099949 3.124614 8.967372 16.446920 33 H 2.151272 3.234426 2.133951 6.573232 13.986946 34 H 4.312723 4.221093 3.697352 5.789777 13.151323 35 H 6.751962 5.611911 6.066244 7.793728 14.370561 36 H 6.287452 4.767933 4.185165 2.555566 9.731394 37 H 9.155687 8.853971 7.636713 3.342330 7.709366 38 H 11.103092 10.533719 9.395062 4.074893 5.630209 39 H 13.376921 12.606328 11.549449 5.821247 3.490937 40 H 12.678038 11.256133 10.567854 4.856546 3.493127 41 H 10.221314 8.845560 8.129180 2.472471 5.650022 42 H 4.206655 2.498899 2.052392 4.769643 11.976037 43 H 3.977029 3.231046 2.077039 4.543239 11.802105 11 12 13 14 15 11 C 0.000000 12 C 2.089299 0.000000 13 C 3.468665 2.519166 0.000000 14 C 4.330147 3.270697 1.550268 0.000000 15 C 4.199099 3.791171 2.563616 1.564403 0.000000 16 C 4.364527 3.994866 3.597371 2.566098 1.398628 17 C 4.872442 5.002608 4.740891 3.836895 2.398841 18 C 5.270972 5.757731 5.122053 4.366713 2.802324 19 C 5.104919 5.597528 4.451137 3.866784 2.430393 20 C 4.558319 4.674840 3.170549 2.590658 1.396191 21 C 5.681891 4.646478 2.492934 1.478758 2.432405 22 C 6.833955 5.513142 3.560326 2.568757 3.623346 23 C 8.809340 7.153914 5.611843 4.728290 5.851305 24 C 9.019342 7.590418 5.665061 4.791654 5.770480 25 C 10.384257 9.015332 6.985438 6.162389 7.047895 26 C 11.481854 9.971892 8.096063 7.293740 8.257445 27 C 12.750498 11.296491 9.333954 8.555079 9.455026 28 C 13.026112 11.746595 9.601418 8.841896 9.608220 29 C 12.076182 10.953606 8.691512 7.941098 8.597128 30 C 10.732774 9.584603 7.350849 6.567371 7.265280 31 C 14.400569 13.154632 10.974445 10.236983 10.962841 32 H 1.081797 3.133605 4.456395 5.288027 4.952616 33 H 3.149593 1.080248 2.848977 3.380242 4.186168 34 H 4.507130 3.766380 3.834569 2.794555 2.180577 35 H 6.061575 6.716969 6.197369 5.451866 3.887815 36 H 5.965866 5.258587 2.899537 2.195453 2.671748 37 H 9.630863 7.867056 6.522119 5.673985 6.813936 38 H 11.445527 9.798109 8.132736 7.337766 8.395554 39 H 13.611143 12.073984 10.209414 9.440608 10.386604 40 H 12.474763 11.501523 9.150394 8.437314 8.969015 41 H 10.039310 9.053982 6.726271 5.960108 6.529637 42 H 3.746369 3.333359 1.087806 2.178251 2.831374 43 H 4.104955 2.765192 1.092627 2.154587 3.495639 16 17 18 19 20 16 C 0.000000 17 C 1.387391 0.000000 18 C 2.434149 1.396549 0.000000 19 C 2.801856 2.395202 1.384540 0.000000 20 C 2.396021 2.724698 2.373129 1.369238 0.000000 21 C 3.550694 4.682624 4.984485 4.276471 3.000822 22 C 4.500274 5.669645 6.091139 5.493826 4.297063 23 C 6.444788 7.637024 8.236884 7.800355 6.666973 24 C 6.555180 7.639172 8.007987 7.403625 6.312056 25 C 7.862571 8.857796 9.107614 8.442250 7.428872 26 C 8.985421 10.018785 10.362403 9.764842 8.740475 27 C 10.212320 11.182919 11.436339 10.794766 9.827296 28 C 10.449685 11.317723 11.401191 10.667376 9.783787 29 C 9.508391 10.310495 10.279162 9.475852 8.636842 30 C 8.181385 9.040319 9.076498 8.291903 7.384521 31 C 11.810130 12.630440 12.653132 11.899561 11.068521 32 H 5.020731 5.270823 5.523475 5.428077 5.117606 33 H 4.324675 5.475408 6.376784 6.266673 5.258997 34 H 1.083511 2.130671 3.400194 3.883932 3.398406 35 H 3.398480 2.139563 1.090069 2.177290 3.380045 36 H 3.947432 4.858891 4.849879 3.904346 2.692259 37 H 7.303044 8.501587 9.180335 8.814499 7.695766 38 H 9.030103 10.133015 10.614050 10.103777 9.034810 39 H 11.094109 12.089993 12.404003 11.804014 10.823922 40 H 9.923797 10.627163 10.455853 9.589410 8.843624 41 H 7.514935 8.303657 8.225752 7.369255 6.503883 42 H 4.064876 5.020498 5.104065 4.184969 2.930587 43 H 4.462018 5.698368 6.163629 5.500311 4.184168 21 22 23 24 25 21 C 0.000000 22 C 1.381603 0.000000 23 C 3.790572 2.424663 0.000000 24 C 3.528203 2.224543 1.405509 0.000000 25 C 4.807783 3.607053 2.555832 1.471300 0.000000 26 C 6.024173 4.730739 3.020835 2.508200 1.401767 27 C 7.223758 5.988998 4.405854 3.777510 2.421800 28 C 7.419905 6.334703 5.219305 4.265727 2.794646 29 C 6.477350 5.552862 4.972822 3.757690 2.422301 30 C 5.110917 4.168564 3.797630 2.478944 1.402507 31 C 8.800202 7.748971 6.623787 5.695591 4.224533 32 H 6.611814 7.816446 9.850066 10.015449 11.361372 33 H 4.654917 5.272768 6.598796 7.208775 8.652848 34 H 3.878986 4.604001 6.251673 6.592111 7.962858 35 H 6.020179 7.085724 9.180240 8.918870 9.957692 36 H 1.085170 2.089407 4.459170 3.868847 4.928436 37 H 4.837199 3.487796 1.081693 2.240016 2.943122 38 H 6.206163 4.845371 2.715502 2.747703 2.167931 39 H 8.157877 6.877103 5.059223 4.653627 3.405295 40 H 6.959705 6.195350 5.918348 4.625727 3.406411 41 H 4.483363 3.781666 4.072674 2.669602 2.150131 42 H 2.695580 3.886214 6.086062 5.896995 7.092322 43 H 2.765007 3.472740 5.190467 5.367094 6.681255 26 27 28 29 30 26 C 0.000000 27 C 1.386178 0.000000 28 C 2.410854 1.401673 0.000000 29 C 2.793108 2.430269 1.402471 0.000000 30 C 2.418716 2.791934 2.410033 1.385136 0.000000 31 C 3.717299 2.450845 1.429887 2.452501 3.717151 32 H 12.490742 13.743344 13.970762 12.977047 11.647433 33 H 9.494963 10.847298 11.413391 10.730963 9.363458 34 H 8.970481 10.252238 10.629817 9.802190 8.455825 35 H 11.209744 12.238172 12.149080 11.009188 9.860842 36 H 6.254479 7.327868 7.318563 6.227931 4.928164 37 H 2.887035 4.220245 5.268729 5.308075 4.319103 38 H 1.084495 2.129418 3.385952 3.877469 3.409667 39 H 2.147665 1.084345 2.159022 3.412389 3.876267 40 H 3.877621 3.412244 2.159592 1.084526 2.147703 41 H 3.397875 3.875984 3.396251 2.145724 1.084108 42 H 8.288493 9.440571 9.557705 8.546043 7.259439 43 H 7.680704 8.932741 9.299587 8.499121 7.175248 31 32 33 34 35 31 C 0.000000 32 H 15.331594 0.000000 33 H 12.831720 4.165618 0.000000 34 H 12.016831 5.235661 3.872511 0.000000 35 H 13.357920 6.166818 7.359226 4.264103 0.000000 36 H 8.636398 6.801738 5.436145 4.512747 5.832954 37 H 6.600432 10.686979 7.205823 7.000696 10.108421 38 H 4.578338 12.484055 9.217502 8.886184 11.490555 39 H 2.673679 14.623147 11.558649 11.065725 13.207887 40 H 2.675628 13.325728 11.365659 10.317958 11.126998 41 H 4.595287 10.908042 8.944886 7.904018 8.995349 42 H 10.881439 4.589070 3.831240 4.536290 6.142149 43 H 10.674321 5.132685 2.758901 4.518947 7.246524 36 37 38 39 40 36 H 0.000000 37 H 5.537795 0.000000 38 H 6.608519 2.216175 0.000000 39 H 8.328029 4.661801 2.451026 0.000000 40 H 6.552934 6.333169 4.961946 4.307305 0.000000 41 H 4.121773 4.803889 4.304028 4.960325 2.478196 42 H 2.675696 7.059818 8.455151 10.369127 8.889633 43 H 3.313183 6.019022 7.635072 9.749179 9.037386 41 42 43 41 H 0.000000 42 H 6.529428 0.000000 43 H 6.674037 1.782067 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150329 0.0583482 0.0551748 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5006647248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.001736 -0.001096 0.000638 Rot= 1.000000 0.000021 -0.000003 -0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3018 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3210 995. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642177 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012563 0.000016677 -0.000005066 2 9 -0.000006735 0.000001813 -0.000010999 3 9 -0.000007372 -0.000015934 -0.000008434 4 8 0.000043537 0.000047395 -0.000016292 5 1 -0.000033426 -0.000002739 -0.000001962 6 7 0.000017102 0.000015888 -0.000008967 7 7 0.000021548 0.000007642 0.000012679 8 7 -0.000002637 -0.000000454 -0.000023527 9 7 -0.000015958 0.000006957 0.000020285 10 7 0.000040817 -0.000002994 -0.000010448 11 6 -0.000033631 -0.000020607 -0.000003163 12 6 -0.000006396 0.000004927 0.000026285 13 6 -0.000019213 0.000013022 -0.000002329 14 6 -0.000010565 -0.000086202 0.000029442 15 6 0.000002013 0.000051535 0.000007472 16 6 -0.000005550 -0.000021691 -0.000001221 17 6 0.000005509 0.000036670 0.000022305 18 6 -0.000001175 -0.000044357 -0.000006048 19 6 -0.000022912 0.000025031 -0.000028159 20 6 0.000033358 -0.000025783 0.000042467 21 6 0.000012437 0.000020818 -0.000028171 22 6 0.000007488 -0.000036004 0.000006778 23 6 0.000022473 -0.000014361 0.000006073 24 6 -0.000015264 0.000023690 -0.000002919 25 6 0.000008569 0.000004559 -0.000010081 26 6 -0.000008869 0.000012562 -0.000001945 27 6 0.000007644 0.000013894 -0.000013832 28 6 0.000033766 -0.000001803 -0.000007773 29 6 0.000005236 -0.000015654 0.000010425 30 6 0.000006750 -0.000010586 -0.000004933 31 6 -0.000071342 0.000006114 0.000022463 32 1 0.000000719 0.000000971 -0.000004464 33 1 -0.000003610 -0.000011224 -0.000003178 34 1 -0.000006595 -0.000003252 -0.000013121 35 1 -0.000003393 0.000008739 -0.000000381 36 1 0.000003793 0.000005441 0.000007542 37 1 0.000002856 -0.000006435 0.000001037 38 1 -0.000001387 -0.000009260 -0.000003139 39 1 0.000001877 -0.000002792 0.000006701 40 1 0.000002380 0.000004533 0.000004323 41 1 0.000001627 0.000002024 -0.000002930 42 1 -0.000000947 0.000011905 -0.000001738 43 1 0.000008042 -0.000010674 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086202 RMS 0.000019409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059494 RMS 0.000010015 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= -1.65D-07 DEPred=-2.22D-07 R= 7.42D-01 Trust test= 7.42D-01 RLast= 5.19D-03 DXMaxT set to 1.30D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00316 0.00875 0.01141 0.01180 Eigenvalues --- 0.01322 0.01467 0.01559 0.01703 0.01743 Eigenvalues --- 0.01785 0.01827 0.01982 0.02020 0.02044 Eigenvalues --- 0.02063 0.02067 0.02117 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02185 0.02202 0.02206 Eigenvalues --- 0.02235 0.02282 0.02295 0.02329 0.02379 Eigenvalues --- 0.02446 0.02503 0.02510 0.03297 0.03858 Eigenvalues --- 0.04530 0.05511 0.06433 0.07066 0.07491 Eigenvalues --- 0.07937 0.08446 0.09390 0.11930 0.12942 Eigenvalues --- 0.15775 0.15876 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16051 0.16202 Eigenvalues --- 0.16250 0.17666 0.20368 0.22033 0.22160 Eigenvalues --- 0.22949 0.23214 0.23245 0.23566 0.23737 Eigenvalues --- 0.23830 0.24037 0.24519 0.24870 0.24982 Eigenvalues --- 0.25018 0.25162 0.25203 0.25841 0.26020 Eigenvalues --- 0.27111 0.27897 0.30044 0.32457 0.34177 Eigenvalues --- 0.34368 0.34412 0.34957 0.35108 0.35308 Eigenvalues --- 0.35358 0.35382 0.35441 0.35518 0.35624 Eigenvalues --- 0.35788 0.35867 0.36045 0.36125 0.37632 Eigenvalues --- 0.39717 0.41041 0.41599 0.42164 0.42361 Eigenvalues --- 0.43288 0.44336 0.44453 0.45383 0.45661 Eigenvalues --- 0.46481 0.46622 0.46689 0.46870 0.48122 Eigenvalues --- 0.48806 0.49482 0.51513 0.52037 0.52560 Eigenvalues --- 0.53720 0.54067 0.54584 0.55845 0.56758 Eigenvalues --- 0.59730 0.64952 1.26461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.34160520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03730 0.30638 -0.16530 -0.16883 -0.01547 RFO-DIIS coefs: 0.00281 0.00380 -0.00069 Iteration 1 RMS(Cart)= 0.00087593 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35005 -0.00001 0.00002 -0.00007 -0.00006 3.34999 R2 3.18277 0.00000 -0.00005 -0.00002 -0.00007 3.18270 R3 2.54779 0.00001 -0.00001 0.00004 0.00003 2.54782 R4 2.59643 -0.00002 -0.00005 0.00005 -0.00000 2.59642 R5 1.82739 0.00003 -0.00008 0.00008 0.00001 1.82740 R6 2.66150 -0.00004 0.00018 -0.00021 -0.00003 2.66147 R7 2.56894 -0.00001 0.00004 -0.00004 0.00000 2.56894 R8 2.49605 0.00001 -0.00001 0.00006 0.00005 2.49610 R9 2.55571 -0.00000 -0.00001 0.00002 0.00002 2.55573 R10 2.49606 0.00001 -0.00002 0.00002 0.00000 2.49606 R11 2.54554 -0.00001 -0.00000 -0.00003 -0.00004 2.54550 R12 2.72458 -0.00000 0.00001 0.00001 0.00003 2.72461 R13 2.53693 0.00001 -0.00002 0.00004 0.00002 2.53695 R14 2.52835 -0.00002 0.00006 -0.00008 -0.00002 2.52833 R15 2.19734 -0.00002 0.00002 -0.00002 -0.00000 2.19733 R16 2.04430 0.00000 -0.00002 0.00003 0.00001 2.04431 R17 2.04137 0.00001 -0.00002 0.00003 0.00001 2.04138 R18 2.92958 -0.00000 -0.00002 0.00002 0.00000 2.92958 R19 2.05565 0.00001 -0.00001 0.00002 0.00001 2.05567 R20 2.06477 0.00001 -0.00003 0.00005 0.00001 2.06478 R21 2.95629 0.00001 -0.00009 -0.00000 -0.00010 2.95620 R22 2.79445 -0.00000 -0.00003 0.00002 -0.00000 2.79445 R23 2.64302 0.00003 -0.00004 0.00006 0.00001 2.64304 R24 2.63842 -0.00003 0.00007 -0.00005 0.00001 2.63843 R25 2.62179 0.00000 0.00001 0.00000 0.00001 2.62179 R26 2.04754 0.00000 -0.00001 0.00002 0.00002 2.04756 R27 2.63910 -0.00003 0.00006 -0.00011 -0.00005 2.63904 R28 2.61640 0.00000 -0.00000 0.00005 0.00004 2.61645 R29 2.05993 0.00001 -0.00001 0.00002 0.00001 2.05995 R30 2.58748 0.00004 -0.00006 0.00011 0.00005 2.58754 R31 2.61085 0.00001 -0.00002 0.00002 -0.00000 2.61085 R32 2.05067 0.00001 0.00000 0.00001 0.00001 2.05069 R33 2.65603 0.00002 -0.00002 0.00008 0.00006 2.65609 R34 2.04410 0.00001 -0.00001 0.00002 0.00001 2.04412 R35 2.78035 -0.00002 0.00003 -0.00006 -0.00004 2.78032 R36 2.64896 -0.00001 0.00002 -0.00003 -0.00001 2.64894 R37 2.65035 -0.00001 0.00001 -0.00003 -0.00002 2.65033 R38 2.61950 -0.00000 0.00001 0.00000 0.00002 2.61951 R39 2.04940 0.00001 -0.00003 0.00004 0.00000 2.04940 R40 2.64878 -0.00001 0.00001 -0.00003 -0.00002 2.64876 R41 2.04911 0.00001 -0.00002 0.00002 0.00000 2.04912 R42 2.65029 -0.00001 0.00002 -0.00003 -0.00001 2.65027 R43 2.70210 0.00002 -0.00004 0.00007 0.00003 2.70212 R44 2.61753 0.00001 -0.00001 0.00003 0.00002 2.61755 R45 2.04946 0.00001 -0.00002 0.00002 -0.00000 2.04946 R46 2.04867 0.00000 -0.00001 0.00002 0.00001 2.04867 A1 1.55398 0.00000 -0.00000 0.00001 0.00001 1.55399 A2 1.90680 -0.00001 0.00004 -0.00006 -0.00003 1.90677 A3 1.78759 0.00000 -0.00007 0.00011 0.00003 1.78763 A4 1.78562 -0.00001 -0.00005 0.00009 0.00003 1.78566 A5 1.91548 0.00001 0.00002 -0.00002 0.00000 1.91548 A6 2.11292 0.00000 -0.00002 0.00006 0.00004 2.11296 A7 2.25428 -0.00001 -0.00000 -0.00004 -0.00004 2.25424 A8 1.95793 -0.00000 0.00002 -0.00003 -0.00000 1.95792 A9 2.01054 0.00000 0.00007 -0.00012 -0.00005 2.01049 A10 2.15137 -0.00000 -0.00004 0.00005 0.00001 2.15138 A11 2.12125 -0.00000 -0.00003 0.00006 0.00004 2.12129 A12 1.92552 -0.00001 0.00004 -0.00006 -0.00002 1.92550 A13 2.21612 -0.00000 0.00004 -0.00002 0.00002 2.21614 A14 2.14154 0.00001 -0.00008 0.00008 -0.00000 2.14154 A15 1.95835 -0.00000 0.00000 -0.00002 -0.00002 1.95833 A16 1.87857 0.00000 -0.00002 0.00000 -0.00001 1.87856 A17 1.90770 -0.00001 0.00005 -0.00008 -0.00004 1.90766 A18 1.92130 -0.00000 0.00008 -0.00004 0.00004 1.92134 A19 1.88440 0.00001 -0.00003 0.00006 0.00004 1.88444 A20 1.91341 0.00000 -0.00009 0.00008 -0.00001 1.91340 A21 1.83583 -0.00000 -0.00003 0.00003 -0.00000 1.83583 A22 1.95504 -0.00000 0.00014 -0.00016 -0.00002 1.95503 A23 1.95662 0.00002 -0.00025 0.00031 0.00006 1.95667 A24 1.93360 -0.00000 0.00006 -0.00006 0.00001 1.93361 A25 1.93301 -0.00001 -0.00001 -0.00002 -0.00003 1.93298 A26 1.85167 -0.00001 0.00008 -0.00010 -0.00002 1.85165 A27 2.09263 0.00001 0.00013 -0.00010 0.00003 2.09266 A28 2.12927 -0.00002 -0.00006 0.00008 0.00002 2.12929 A29 2.06004 0.00000 -0.00007 0.00002 -0.00004 2.05999 A30 2.07457 -0.00001 0.00009 -0.00009 0.00000 2.07457 A31 2.13658 0.00002 -0.00002 0.00009 0.00007 2.13665 A32 2.07061 -0.00001 -0.00006 -0.00000 -0.00007 2.07054 A33 2.06398 0.00000 -0.00003 0.00003 -0.00001 2.06398 A34 2.08987 -0.00001 0.00009 -0.00009 0.00000 2.08987 A35 2.12820 0.00001 -0.00007 0.00008 0.00001 2.12821 A36 2.07542 0.00000 -0.00002 0.00008 0.00006 2.07548 A37 2.06312 0.00000 -0.00003 -0.00000 -0.00004 2.06308 A38 2.14336 -0.00001 0.00006 -0.00008 -0.00002 2.14334 A39 2.07749 -0.00001 0.00005 -0.00016 -0.00011 2.07738 A40 2.04825 -0.00001 -0.00002 -0.00003 -0.00005 2.04820 A41 2.08747 0.00001 0.00003 -0.00005 -0.00003 2.08744 A42 2.14684 -0.00000 -0.00001 0.00008 0.00008 2.14691 A43 2.23008 0.00002 -0.00004 0.00009 0.00006 2.23014 A44 2.04156 -0.00001 0.00001 -0.00001 -0.00000 2.04156 A45 2.01153 -0.00002 0.00003 -0.00008 -0.00005 2.01148 A46 1.96679 0.00001 -0.00002 0.00003 0.00001 1.96680 A47 2.19058 0.00002 -0.00002 0.00007 0.00004 2.19062 A48 2.12451 -0.00002 0.00004 -0.00009 -0.00005 2.12446 A49 1.95019 -0.00001 0.00005 -0.00003 0.00001 1.95020 A50 2.09888 -0.00000 -0.00005 0.00001 -0.00004 2.09884 A51 2.23408 0.00001 0.00000 0.00002 0.00003 2.23410 A52 1.99583 0.00000 -0.00005 0.00002 -0.00003 1.99580 A53 2.09976 -0.00001 0.00003 -0.00005 -0.00002 2.09974 A54 2.18754 0.00001 0.00002 0.00003 0.00005 2.18759 A55 2.12233 0.00000 -0.00001 0.00001 0.00000 2.12233 A56 2.08044 0.00000 0.00000 -0.00001 -0.00000 2.08043 A57 2.08042 -0.00000 0.00000 -0.00000 0.00000 2.08042 A58 2.10500 0.00000 -0.00000 -0.00000 -0.00000 2.10499 A59 2.10913 -0.00000 0.00003 -0.00002 0.00001 2.10915 A60 2.06904 0.00000 -0.00003 0.00002 -0.00001 2.06903 A61 2.08937 0.00001 -0.00002 0.00003 0.00001 2.08938 A62 2.09904 -0.00000 -0.00001 0.00001 -0.00001 2.09904 A63 2.09477 -0.00000 0.00003 -0.00004 -0.00000 2.09477 A64 2.09698 -0.00001 0.00004 -0.00004 -0.00001 2.09697 A65 2.09242 0.00000 -0.00002 0.00003 0.00001 2.09243 A66 2.09379 0.00000 -0.00001 0.00001 -0.00000 2.09378 A67 2.08850 0.00000 -0.00003 0.00003 -0.00000 2.08850 A68 2.09428 -0.00000 0.00004 -0.00004 -0.00000 2.09428 A69 2.10041 0.00000 -0.00001 0.00001 0.00000 2.10041 A70 2.10610 -0.00000 0.00001 -0.00001 0.00000 2.10610 A71 2.07938 0.00000 0.00002 -0.00001 0.00001 2.07939 A72 2.09771 0.00000 -0.00003 0.00002 -0.00001 2.09769 A73 3.14175 0.00000 -0.00007 0.00007 0.00000 3.14175 A74 3.14041 0.00006 0.00035 0.00093 0.00128 3.14169 D1 -0.00661 -0.00001 0.00013 -0.00036 -0.00023 -0.00684 D2 3.08053 -0.00000 0.00017 -0.00020 -0.00002 3.08051 D3 0.00104 0.00001 -0.00017 0.00047 0.00029 0.00133 D4 3.13465 0.00000 0.00001 0.00013 0.00014 3.13479 D5 -2.88477 0.00000 0.00094 -0.00020 0.00074 -2.88403 D6 -0.78296 -0.00000 0.00108 -0.00034 0.00074 -0.78222 D7 1.29644 -0.00000 0.00111 -0.00036 0.00075 1.29719 D8 0.00201 0.00001 -0.00010 0.00039 0.00029 0.00230 D9 3.13627 -0.00000 0.00004 -0.00009 -0.00005 3.13622 D10 -0.00441 -0.00001 0.00007 -0.00022 -0.00015 -0.00457 D11 3.13897 -0.00001 0.00011 -0.00022 -0.00010 3.13887 D12 -0.00389 0.00001 -0.00004 0.00021 0.00018 -0.00371 D13 -3.11441 0.00001 0.00004 0.00017 0.00021 -3.11419 D14 0.00115 -0.00001 0.00009 -0.00038 -0.00029 0.00086 D15 -3.13325 0.00000 -0.00005 0.00009 0.00004 -3.13321 D16 0.00551 -0.00000 -0.00002 0.00001 -0.00001 0.00550 D17 -3.13778 -0.00000 -0.00007 0.00001 -0.00006 -3.13784 D18 3.11277 -0.00000 -0.00011 0.00006 -0.00005 3.11272 D19 -0.03053 -0.00000 -0.00015 0.00006 -0.00010 -0.03062 D20 1.78186 0.00000 -0.00004 0.00002 -0.00002 1.78184 D21 -0.33452 0.00000 -0.00013 0.00008 -0.00005 -0.33458 D22 -2.41151 0.00000 -0.00004 0.00003 -0.00001 -2.41153 D23 -1.32200 -0.00000 0.00006 -0.00004 0.00002 -1.32199 D24 2.84480 0.00000 -0.00003 0.00002 -0.00001 2.84479 D25 0.76781 -0.00000 0.00006 -0.00003 0.00003 0.76783 D26 0.01055 0.00000 -0.00005 0.00015 0.00010 0.01064 D27 -3.07894 -0.00000 -0.00009 -0.00002 -0.00010 -3.07904 D28 -0.00991 0.00000 -0.00008 0.00021 0.00013 -0.00978 D29 -3.14118 0.00000 -0.00004 0.00003 -0.00002 -3.14120 D30 1.14066 -0.00001 0.00008 -0.00011 -0.00003 1.14063 D31 -0.97524 -0.00001 -0.00010 0.00009 -0.00002 -0.97525 D32 -3.02506 0.00001 -0.00024 0.00026 0.00002 -3.02504 D33 -3.05087 -0.00001 0.00011 -0.00015 -0.00003 -3.05090 D34 1.11642 -0.00001 -0.00007 0.00006 -0.00001 1.11640 D35 -0.93341 0.00001 -0.00021 0.00023 0.00002 -0.93339 D36 -0.96269 -0.00001 0.00004 -0.00004 0.00000 -0.96269 D37 -3.07858 -0.00000 -0.00015 0.00016 0.00002 -3.07857 D38 1.15478 0.00002 -0.00028 0.00033 0.00005 1.15483 D39 -0.04344 0.00000 0.00007 0.00006 0.00013 -0.04332 D40 -3.13047 0.00001 0.00003 0.00003 0.00006 -3.13041 D41 2.00053 0.00000 0.00016 -0.00004 0.00012 2.00065 D42 -1.08650 0.00000 0.00013 -0.00007 0.00005 -1.08644 D43 -2.18364 -0.00001 0.00024 -0.00016 0.00008 -2.18356 D44 1.01252 -0.00001 0.00020 -0.00019 0.00001 1.01253 D45 0.11237 -0.00000 -0.00021 -0.00012 -0.00033 0.11204 D46 -3.02539 0.00000 -0.00021 -0.00006 -0.00027 -3.02566 D47 -1.93222 -0.00001 -0.00001 -0.00033 -0.00034 -1.93256 D48 1.21321 -0.00001 -0.00001 -0.00027 -0.00028 1.21292 D49 2.25157 0.00000 -0.00014 -0.00019 -0.00033 2.25124 D50 -0.88619 0.00000 -0.00014 -0.00013 -0.00026 -0.88646 D51 -3.11102 0.00000 -0.00018 0.00008 -0.00010 -3.11112 D52 -0.02771 -0.00000 0.00001 -0.00006 -0.00005 -0.02776 D53 -0.02185 -0.00000 -0.00015 0.00011 -0.00004 -0.02189 D54 3.06146 -0.00000 0.00004 -0.00003 0.00002 3.06148 D55 0.05393 0.00000 0.00040 -0.00026 0.00014 0.05408 D56 -3.12599 -0.00000 0.00035 -0.00018 0.00017 -3.12582 D57 -3.03407 0.00000 0.00036 -0.00028 0.00008 -3.03399 D58 0.06919 -0.00000 0.00031 -0.00020 0.00011 0.06930 D59 3.13947 -0.00000 0.00008 -0.00026 -0.00017 3.13930 D60 -0.05336 0.00000 -0.00012 0.00009 -0.00002 -0.05339 D61 0.05393 -0.00000 -0.00010 -0.00013 -0.00023 0.05370 D62 -3.13890 0.00000 -0.00030 0.00022 -0.00008 -3.13898 D63 -3.10979 0.00000 0.00003 0.00015 0.00018 -3.10961 D64 0.08470 0.00000 0.00004 0.00014 0.00018 0.08488 D65 0.08379 -0.00000 0.00023 -0.00021 0.00003 0.08382 D66 -3.00491 -0.00000 0.00025 -0.00022 0.00003 -3.00488 D67 -0.03683 -0.00000 -0.00008 0.00011 0.00004 -0.03680 D68 3.04930 0.00000 -0.00010 0.00013 0.00003 3.04934 D69 3.06306 -0.00000 -0.00025 0.00017 -0.00008 3.06298 D70 -0.03938 0.00000 -0.00020 0.00009 -0.00011 -0.03948 D71 0.07622 0.00000 -0.00019 0.00010 -0.00009 0.07613 D72 -3.12444 0.00001 -0.00015 0.00029 0.00014 -3.12431 D73 -3.06915 0.00000 -0.00019 0.00004 -0.00015 -3.06930 D74 0.01337 0.00001 -0.00015 0.00023 0.00008 0.01345 D75 0.00478 -0.00001 0.00019 -0.00050 -0.00031 0.00447 D76 3.13544 -0.00001 0.00015 -0.00030 -0.00015 3.13529 D77 -3.12807 -0.00000 -0.00001 -0.00013 -0.00014 -3.12821 D78 0.00259 0.00000 -0.00005 0.00007 0.00001 0.00260 D79 -3.06586 -0.00001 -0.00078 -0.00031 -0.00108 -3.06694 D80 0.07543 -0.00001 -0.00077 -0.00027 -0.00105 0.07439 D81 0.08727 -0.00001 -0.00073 -0.00052 -0.00125 0.08603 D82 -3.05462 -0.00001 -0.00073 -0.00048 -0.00121 -3.05583 D83 -3.13890 0.00000 -0.00001 0.00001 0.00000 -3.13890 D84 0.00901 -0.00000 -0.00007 -0.00001 -0.00009 0.00893 D85 0.00300 -0.00000 -0.00001 -0.00002 -0.00003 0.00296 D86 -3.13227 -0.00000 -0.00007 -0.00005 -0.00012 -3.13240 D87 3.13916 -0.00000 0.00001 -0.00001 -0.00000 3.13916 D88 -0.00105 -0.00000 0.00002 -0.00002 -0.00001 -0.00106 D89 -0.00273 0.00000 0.00001 0.00002 0.00003 -0.00269 D90 3.14025 0.00000 0.00002 0.00001 0.00003 3.14028 D91 -0.00108 0.00000 0.00001 0.00002 0.00003 -0.00105 D92 -3.14064 -0.00000 -0.00002 -0.00000 -0.00002 -3.14066 D93 3.13433 0.00000 0.00007 0.00005 0.00012 3.13445 D94 -0.00523 0.00000 0.00004 0.00003 0.00007 -0.00516 D95 -0.00113 -0.00000 -0.00001 -0.00001 -0.00002 -0.00116 D96 3.14120 -0.00000 -0.00003 -0.00005 -0.00007 3.14113 D97 3.13843 0.00000 0.00002 0.00001 0.00003 3.13846 D98 -0.00242 -0.00000 0.00000 -0.00003 -0.00002 -0.00244 D99 0.00140 0.00000 0.00001 0.00002 0.00002 0.00142 D100 -3.14101 0.00000 0.00002 -0.00001 0.00001 -3.14101 D101 -3.14093 0.00000 0.00002 0.00005 0.00007 -3.14086 D102 -0.00016 0.00000 0.00003 0.00003 0.00006 -0.00011 D103 0.00055 -0.00000 -0.00001 -0.00002 -0.00003 0.00052 D104 3.14074 -0.00000 -0.00001 -0.00001 -0.00002 3.14072 D105 -3.14022 0.00000 -0.00002 0.00000 -0.00001 -3.14023 D106 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005247 0.000006 NO RMS Displacement 0.000876 0.000004 NO Predicted change in Energy=-1.075211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181946 5.353958 7.720469 2 9 0 -0.340766 7.435004 1.432829 3 9 0 2.940039 10.162401 4.811972 4 8 0 2.702318 5.929068 5.036644 5 1 0 1.755485 5.740834 4.980087 6 7 0 5.190880 6.069019 1.650562 7 7 0 4.921830 8.136183 2.531355 8 7 0 4.746458 7.187983 3.479636 9 7 0 1.870187 7.726585 8.747294 10 7 0 -0.080594 9.145156 15.959228 11 6 0 5.185850 7.414583 1.456995 12 6 0 4.906342 5.965820 2.936295 13 6 0 4.399326 7.544424 4.832869 14 6 0 2.894216 7.321211 5.129774 15 6 0 2.004777 8.105313 4.109342 16 6 0 1.190258 7.405844 3.212970 17 6 0 0.438048 8.121704 2.292869 18 6 0 0.422976 9.518062 2.277648 19 6 0 1.257813 10.206047 3.141788 20 6 0 2.039991 9.497837 4.014439 21 6 0 2.540948 7.843484 6.467368 22 6 0 2.188597 7.122000 7.591705 23 6 0 1.757640 5.502146 9.343604 24 6 0 1.635238 6.848301 9.728864 25 6 0 1.269971 7.318615 11.074245 26 6 0 1.104317 6.427914 12.143891 27 6 0 0.756777 6.893305 13.402518 28 6 0 0.570432 8.267216 13.608190 29 6 0 0.736227 9.167362 12.545571 30 6 0 1.083293 8.691487 11.291889 31 6 0 0.211332 8.751311 14.904846 32 1 0 5.388650 7.877220 0.500367 33 1 0 4.808309 5.055143 3.509012 34 1 0 1.164382 6.323306 3.174813 35 1 0 -0.285625 10.018491 1.617555 36 1 0 2.552730 8.921203 6.593824 37 1 0 1.606725 4.619389 9.950266 38 1 0 1.250359 5.361975 12.007583 39 1 0 0.630907 6.199441 14.226240 40 1 0 0.591954 10.229960 12.707645 41 1 0 1.212860 9.379609 10.464244 42 1 0 4.656608 8.591901 4.974055 43 1 0 4.974990 6.928183 5.527642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087259 0.000000 3 F 5.670554 5.442517 0.000000 4 O 2.793645 4.951331 4.245951 0.000000 5 H 2.800221 4.455055 4.580578 0.967018 0.000000 6 N 6.812398 5.701967 5.640619 4.204531 4.795349 7 N 6.494200 5.421561 3.637894 4.009247 4.664732 8 N 5.284414 5.489106 3.726317 2.861407 3.645752 9 N 2.604021 7.646877 4.750214 4.206237 4.260072 10 N 9.347161 14.629032 11.593978 11.721376 11.640539 11 C 7.245738 5.526707 4.883651 4.603105 5.194325 12 C 5.539407 5.652527 4.999581 3.044756 3.762394 13 C 4.248900 5.834442 2.997293 2.351751 3.203827 14 C 3.330031 4.913803 2.859277 1.408388 1.953639 15 C 4.543300 3.621410 2.366435 2.466271 2.532016 16 C 5.050864 2.348146 3.635539 2.791591 2.492878 17 C 6.337226 1.348249 4.095154 4.178860 3.824307 18 C 7.075170 2.374058 3.629543 5.068366 4.831791 19 C 6.735066 3.626938 2.370929 4.895878 4.854395 20 C 5.561163 4.072837 1.373969 3.770900 3.889536 21 C 2.810140 5.815300 2.876975 2.395412 2.692600 22 C 1.772738 6.665388 4.187555 2.866240 2.985926 23 C 1.684210 8.409495 6.606946 4.429964 4.370041 24 C 2.562344 8.548275 6.071375 4.899039 4.877687 25 C 3.992417 9.775731 7.077592 6.358859 6.313786 26 C 4.677749 10.854923 8.430499 7.301741 7.226078 27 C 6.056928 12.032102 9.447280 8.643074 8.559378 28 C 6.763824 12.237739 9.304848 9.136918 9.068138 29 C 6.317734 11.298408 8.102804 8.410472 8.367589 30 C 5.010108 10.040307 6.899306 7.027111 6.999789 31 C 8.187833 13.547425 10.550029 10.561793 10.485620 32 H 8.293351 5.821619 5.459642 5.620453 6.150766 33 H 4.972267 6.040467 5.592158 2.744559 3.457451 34 H 4.757947 2.556531 4.535626 2.446852 1.986879 35 H 8.067982 2.590670 4.542017 6.110757 5.811291 36 H 3.759262 6.100572 2.205805 3.376397 3.654380 37 H 2.417120 9.179714 7.674945 5.201852 5.097299 38 H 4.387171 10.892867 8.813394 7.143092 7.055805 39 H 6.741337 12.889613 10.472133 9.424039 9.325575 40 H 7.153698 11.653464 8.237701 9.044090 9.012282 41 H 4.967222 9.368121 5.961886 6.601784 6.603870 42 H 4.914369 6.233172 2.332242 3.303611 4.067571 43 H 3.884298 6.729162 3.887593 2.530682 3.474886 6 7 8 9 10 6 N 0.000000 7 N 2.263041 0.000000 8 N 2.189772 1.352433 0.000000 9 N 8.008628 6.936727 6.025881 0.000000 10 N 15.555995 14.364889 13.522987 7.604596 0.000000 11 C 1.359425 1.320857 2.082184 8.014950 15.525627 12 C 1.320878 2.207871 1.347021 6.788685 14.302954 13 C 3.595894 2.433137 1.441801 4.663952 12.100740 14 C 4.352880 3.395170 2.484252 3.781456 11.377756 15 C 4.510359 3.316653 2.958857 4.655335 12.076831 16 C 4.498132 3.862980 3.572832 5.585152 12.927001 17 C 5.216846 4.490143 4.565375 6.623197 13.714438 18 C 5.917942 4.713135 5.056337 6.867323 13.695922 19 C 5.899812 4.252292 4.625311 6.159905 12.930723 20 C 5.222337 3.515485 3.598111 5.056291 12.136690 21 C 5.776892 4.609388 3.771007 2.379422 9.932887 22 C 6.739410 5.840057 4.843151 1.342496 8.902687 23 C 8.443422 7.959710 6.794204 2.305729 7.772844 24 C 8.860521 8.016512 6.989129 1.337933 6.858356 25 C 10.283036 9.326600 8.353510 2.437499 5.387331 26 C 11.266710 10.482959 9.429328 3.716178 4.831584 27 C 12.587660 11.707886 10.698971 4.858513 3.508388 28 C 13.006362 11.901600 11.008703 5.060628 2.592681 29 C 12.171478 10.902620 10.108960 4.217655 3.510092 30 C 10.802999 9.580693 8.758459 2.832879 4.831615 31 C 14.410643 13.254073 12.391400 6.458894 1.162779 32 H 2.152128 2.099976 3.124660 8.967390 16.446784 33 H 2.151311 3.234426 2.133939 6.573337 13.987046 34 H 4.312851 4.221252 3.697546 5.789637 13.151201 35 H 6.752150 5.612103 6.066381 7.793173 14.369702 36 H 6.287338 4.767865 4.185052 2.555467 9.731154 37 H 9.156019 8.854265 7.637058 3.342339 7.709555 38 H 11.103850 10.534458 9.395898 4.074930 5.630221 39 H 13.377520 12.606876 11.550086 5.821240 3.490948 40 H 12.677643 11.255603 10.567388 4.856454 3.493124 41 H 10.220843 8.844958 8.128609 2.472344 5.650031 42 H 4.206659 2.498960 2.052401 4.769722 11.975860 43 H 3.976999 3.231072 2.077030 4.543501 11.802198 11 12 13 14 15 11 C 0.000000 12 C 2.089346 0.000000 13 C 3.468718 2.519136 0.000000 14 C 4.330082 3.270640 1.550269 0.000000 15 C 4.198961 3.791114 2.563582 1.564353 0.000000 16 C 4.364433 3.994934 3.597415 2.566081 1.398635 17 C 4.872405 5.002748 4.740947 3.836872 2.398851 18 C 5.270964 5.757848 5.122086 4.366670 2.802331 19 C 5.104927 5.597636 4.451191 3.866806 2.430474 20 C 4.558168 4.674774 3.170507 2.590632 1.396198 21 C 5.681839 4.646417 2.492908 1.478757 2.432349 22 C 6.834017 5.513233 3.560469 2.568790 3.623195 23 C 8.809577 7.154225 5.612142 4.728336 5.851073 24 C 9.019498 7.590645 5.665293 4.791690 5.770240 25 C 10.384355 9.015514 6.985602 6.162379 7.047603 26 C 11.482255 9.972400 8.096588 7.293802 8.257026 27 C 12.750841 11.296944 9.334399 8.555118 9.454607 28 C 13.026150 11.746739 9.601516 8.841856 9.607896 29 C 12.075922 10.953444 8.691260 7.940984 8.596926 30 C 10.732502 9.584411 7.350563 6.567249 7.265103 31 C 14.400603 13.154782 10.974543 10.236947 10.962512 32 H 1.081803 3.133659 4.456466 5.287983 4.952507 33 H 3.149646 1.080254 2.848927 3.380190 4.186135 34 H 4.507104 3.766557 3.834728 2.794640 2.180633 35 H 6.061613 6.717123 6.197421 5.451825 3.887827 36 H 5.965755 5.258450 2.899379 2.195456 2.671812 37 H 9.631143 7.867411 6.522439 5.674030 6.813700 38 H 11.446231 9.798934 8.133609 7.337923 8.395074 39 H 13.611675 12.074634 10.210063 9.440690 10.386120 40 H 12.474268 11.501136 9.149879 8.437142 8.968891 41 H 10.038750 9.053495 6.725612 5.959910 6.529605 42 H 3.746449 3.333337 1.087813 2.178286 2.831378 43 H 4.105023 2.765129 1.092635 2.154621 3.495622 16 17 18 19 20 16 C 0.000000 17 C 1.387394 0.000000 18 C 2.434135 1.396522 0.000000 19 C 2.801922 2.395238 1.384563 0.000000 20 C 2.396003 2.724660 2.373098 1.369265 0.000000 21 C 3.550633 4.682525 4.984353 4.276403 3.000783 22 C 4.500063 5.669347 6.090790 5.493584 4.296919 23 C 6.444429 7.636509 8.236300 7.799939 6.666728 24 C 6.554826 7.638642 8.007361 7.403140 6.311776 25 C 7.862163 8.857179 9.106871 8.441640 7.428513 26 C 8.984714 10.017758 10.361274 9.764001 8.740017 27 C 10.211635 11.181899 11.435187 10.793882 9.826813 28 C 10.449246 11.317031 11.400330 10.666636 9.783357 29 C 9.508235 10.310200 10.278685 9.475339 8.636505 30 C 8.181275 9.040098 9.076111 8.291472 7.384223 31 C 11.809680 12.629718 12.652227 11.898778 11.068074 32 H 5.020648 5.270796 5.523496 5.428108 5.117482 33 H 4.324781 5.475581 6.376916 6.266793 5.258952 34 H 1.083520 2.130639 3.400155 3.884006 3.398428 35 H 3.398456 2.139522 1.090077 2.177307 3.380034 36 H 3.947507 4.858940 4.849894 3.904381 2.692328 37 H 7.302667 8.501044 9.179724 8.814072 7.695519 38 H 9.029188 10.131714 10.612693 10.102842 9.034335 39 H 11.093259 12.088740 12.402634 11.803007 10.823391 40 H 9.923833 10.627135 10.455630 9.589034 8.843339 41 H 7.515133 8.303856 8.225779 7.369083 6.503699 42 H 4.064939 5.020567 5.104119 4.185030 2.930574 43 H 4.462069 5.698429 6.163665 5.500373 4.184151 21 22 23 24 25 21 C 0.000000 22 C 1.381602 0.000000 23 C 3.790537 2.424625 0.000000 24 C 3.528181 2.224538 1.405540 0.000000 25 C 4.807722 3.607024 2.555876 1.471280 0.000000 26 C 6.024174 4.730732 3.020842 2.508178 1.401760 27 C 7.223740 5.988987 4.405886 3.777493 2.421799 28 C 7.419826 6.334672 5.219365 4.265712 2.794651 29 C 6.477209 5.552808 4.972895 3.757672 2.422302 30 C 5.110761 4.168495 3.797691 2.478916 1.402496 31 C 8.800131 7.748953 6.623862 5.695590 4.224551 32 H 6.611781 7.816506 9.850282 10.015585 11.361447 33 H 4.654851 5.272871 6.599156 7.209047 8.653086 34 H 3.879020 4.603896 6.251419 6.591883 7.962589 35 H 6.020038 7.085330 9.179550 8.918137 9.956817 36 H 1.085177 2.089376 4.459082 3.868746 4.928279 37 H 4.837163 3.487758 1.081700 2.240063 2.943222 38 H 6.206246 4.845406 2.715468 2.747700 2.167935 39 H 8.157894 6.877105 5.059237 4.653610 3.405293 40 H 6.959519 6.195283 5.918431 4.625710 3.406410 41 H 4.483137 3.781579 4.072756 2.669589 2.150130 42 H 2.695576 3.886358 6.086343 5.897205 7.092454 43 H 2.765035 3.473025 5.191001 5.367550 6.681647 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410858 1.401662 0.000000 29 C 2.793101 2.430250 1.402465 0.000000 30 C 2.418700 2.791921 2.410037 1.385146 0.000000 31 C 3.717319 2.450854 1.429902 2.452507 3.717170 32 H 12.491103 13.743648 13.970767 12.976766 11.647149 33 H 9.495536 10.847821 11.413606 10.730872 9.363329 34 H 8.969890 10.251683 10.629530 9.802198 8.455873 35 H 11.208387 12.236779 12.148050 11.008640 9.860407 36 H 6.254410 7.327765 7.318370 6.227646 4.927863 37 H 2.887069 4.220326 5.268866 5.308242 4.319249 38 H 1.084497 2.129422 3.385952 3.877465 3.409659 39 H 2.147671 1.084347 2.159013 3.412374 3.876256 40 H 3.877613 3.412226 2.159585 1.084526 2.147715 41 H 3.397867 3.875974 3.396252 2.145729 1.084111 42 H 8.289039 9.441023 9.557748 8.545666 7.259031 43 H 7.681610 8.933544 9.299913 8.498962 7.175032 31 32 33 34 35 31 C 0.000000 32 H 15.331591 0.000000 33 H 12.831948 4.165677 0.000000 34 H 12.016538 5.235623 3.872742 0.000000 35 H 13.356827 6.166891 7.359389 4.264032 0.000000 36 H 8.636209 6.801659 5.436003 4.512894 5.832971 37 H 6.600588 10.687237 7.206232 7.000412 10.107689 38 H 4.578352 12.484708 9.218398 8.885346 11.488911 39 H 2.673684 14.623633 11.559372 11.064989 13.206215 40 H 2.675625 13.325214 11.365353 10.318164 11.126768 41 H 4.595299 10.907485 8.944468 7.904375 8.995417 42 H 10.881476 4.589176 3.831191 4.536456 6.142224 43 H 10.674651 5.132766 2.758792 4.519117 7.246576 36 37 38 39 40 36 H 0.000000 37 H 5.537711 0.000000 38 H 6.608560 2.216074 0.000000 39 H 8.327975 4.661838 2.451022 0.000000 40 H 6.552580 6.333357 4.961941 4.307288 0.000000 41 H 4.121351 4.804061 4.304031 4.960318 2.478199 42 H 2.675517 7.060122 8.456091 10.369815 8.888930 43 H 3.313037 6.019581 7.636460 9.750268 9.036879 41 42 43 41 H 0.000000 42 H 6.528557 0.000000 43 H 6.673316 1.782073 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150235 0.0583490 0.0551777 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5111291654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000805 -0.000559 0.000373 Rot= 1.000000 0.000010 -0.000005 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2355. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2912 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3212 1142. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642185 A.U. after 8 cycles NFock= 8 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 0.000015410 0.000013307 -0.000017353 2 9 -0.000007252 0.000006296 0.000001512 3 9 -0.000006416 -0.000010955 -0.000004280 4 8 0.000029879 0.000039303 -0.000004829 5 1 -0.000026700 -0.000005182 0.000006879 6 7 -0.000015748 -0.000000919 -0.000007238 7 7 -0.000017654 0.000022283 0.000014735 8 7 0.000004436 0.000012802 -0.000022431 9 7 -0.000011526 0.000002537 0.000013314 10 7 -0.000006020 -0.000006275 -0.000017960 11 6 0.000010605 -0.000035346 0.000029709 12 6 0.000009128 0.000003100 -0.000004041 13 6 -0.000001176 0.000017771 -0.000008815 14 6 0.000012185 -0.000086625 0.000025420 15 6 -0.000017889 0.000065207 -0.000007562 16 6 -0.000012649 -0.000025478 -0.000000170 17 6 0.000015862 0.000014033 0.000011618 18 6 -0.000003207 -0.000014939 -0.000004515 19 6 -0.000018632 0.000001054 -0.000024914 20 6 0.000025212 -0.000017591 0.000035795 21 6 0.000005838 0.000019686 -0.000022476 22 6 -0.000009728 -0.000021885 -0.000004038 23 6 -0.000008777 -0.000008818 0.000021422 24 6 0.000005506 0.000009007 -0.000012589 25 6 0.000007500 -0.000002923 -0.000004591 26 6 -0.000007295 0.000011084 0.000011773 27 6 0.000005076 0.000000364 -0.000018919 28 6 -0.000008536 0.000001913 -0.000007705 29 6 0.000002176 -0.000016016 -0.000000902 30 6 0.000006369 0.000006328 0.000005149 31 6 0.000021605 0.000010084 0.000031678 32 1 -0.000002689 0.000000130 0.000000483 33 1 -0.000001694 -0.000008381 -0.000008390 34 1 -0.000002300 0.000001353 -0.000014764 35 1 0.000000227 0.000008356 0.000001843 36 1 0.000005497 0.000002493 0.000003681 37 1 0.000002485 -0.000002138 0.000000228 38 1 -0.000001174 -0.000005342 -0.000001620 39 1 0.000000636 -0.000002475 0.000005235 40 1 0.000001274 0.000004384 0.000002984 41 1 0.000002167 -0.000000199 -0.000000527 42 1 -0.000004180 0.000006804 -0.000001354 43 1 0.000002171 -0.000008190 -0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086625 RMS 0.000016114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034282 RMS 0.000008101 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= -8.07D-08 DEPred=-1.08D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 3.21D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00254 0.00863 0.01143 0.01180 Eigenvalues --- 0.01331 0.01473 0.01558 0.01705 0.01774 Eigenvalues --- 0.01787 0.01823 0.02011 0.02040 0.02063 Eigenvalues --- 0.02065 0.02077 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02198 0.02206 0.02224 Eigenvalues --- 0.02239 0.02281 0.02317 0.02350 0.02384 Eigenvalues --- 0.02477 0.02502 0.02528 0.03411 0.04466 Eigenvalues --- 0.05497 0.06011 0.06573 0.07061 0.07492 Eigenvalues --- 0.07849 0.08446 0.09423 0.12079 0.12995 Eigenvalues --- 0.15741 0.15888 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16054 0.16162 Eigenvalues --- 0.16347 0.17691 0.20276 0.22038 0.22146 Eigenvalues --- 0.22908 0.23040 0.23561 0.23613 0.23701 Eigenvalues --- 0.23850 0.24050 0.24397 0.24883 0.24985 Eigenvalues --- 0.25019 0.25114 0.25192 0.25799 0.25843 Eigenvalues --- 0.27209 0.27926 0.31199 0.32970 0.34183 Eigenvalues --- 0.34353 0.34937 0.35062 0.35110 0.35309 Eigenvalues --- 0.35361 0.35433 0.35442 0.35518 0.35652 Eigenvalues --- 0.35789 0.35884 0.36004 0.36710 0.37879 Eigenvalues --- 0.39855 0.41010 0.41643 0.41796 0.42359 Eigenvalues --- 0.43425 0.44293 0.44391 0.45413 0.45649 Eigenvalues --- 0.46538 0.46656 0.46757 0.46969 0.48470 Eigenvalues --- 0.49096 0.49495 0.51524 0.52134 0.52177 Eigenvalues --- 0.53744 0.53865 0.54335 0.55558 0.56842 Eigenvalues --- 0.60275 0.67791 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.10053064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29184 0.02143 -0.21461 -0.11845 -0.01413 RFO-DIIS coefs: 0.03441 0.00113 -0.00591 0.00429 Iteration 1 RMS(Cart)= 0.00095986 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34999 -0.00001 -0.00006 0.00000 -0.00006 3.34993 R2 3.18270 0.00002 -0.00010 0.00009 -0.00001 3.18268 R3 2.54782 0.00000 0.00004 -0.00002 0.00002 2.54784 R4 2.59642 -0.00001 0.00002 -0.00005 -0.00003 2.59640 R5 1.82740 0.00003 -0.00002 0.00004 0.00002 1.82742 R6 2.66147 -0.00003 -0.00002 -0.00003 -0.00005 2.66142 R7 2.56894 -0.00001 0.00000 -0.00002 -0.00001 2.56893 R8 2.49610 -0.00002 0.00007 -0.00005 0.00002 2.49612 R9 2.55573 -0.00002 0.00003 -0.00004 -0.00001 2.55572 R10 2.49606 0.00001 0.00000 0.00000 0.00001 2.49606 R11 2.54550 0.00001 -0.00005 0.00004 -0.00001 2.54549 R12 2.72461 -0.00001 0.00004 -0.00003 0.00001 2.72462 R13 2.53695 0.00001 0.00002 -0.00001 0.00001 2.53696 R14 2.52833 -0.00001 -0.00002 0.00000 -0.00002 2.52831 R15 2.19733 -0.00002 0.00000 -0.00001 -0.00001 2.19733 R16 2.04431 -0.00000 0.00002 -0.00001 0.00001 2.04432 R17 2.04138 0.00000 0.00001 0.00000 0.00001 2.04139 R18 2.92958 -0.00000 0.00002 -0.00002 -0.00000 2.92958 R19 2.05567 0.00001 0.00001 0.00001 0.00002 2.05569 R20 2.06478 0.00001 0.00001 0.00001 0.00001 2.06480 R21 2.95620 0.00003 -0.00013 0.00014 0.00001 2.95621 R22 2.79445 -0.00001 -0.00002 -0.00001 -0.00003 2.79442 R23 2.64304 0.00002 -0.00001 0.00004 0.00003 2.64307 R24 2.63843 -0.00002 0.00002 -0.00003 -0.00001 2.63842 R25 2.62179 -0.00000 0.00000 -0.00000 0.00000 2.62180 R26 2.04756 -0.00000 0.00001 -0.00000 0.00001 2.04757 R27 2.63904 -0.00001 -0.00005 0.00001 -0.00004 2.63900 R28 2.61645 -0.00001 0.00007 -0.00005 0.00001 2.61646 R29 2.05995 0.00000 0.00001 -0.00000 0.00001 2.05996 R30 2.58754 0.00002 0.00004 0.00001 0.00005 2.58758 R31 2.61085 0.00000 -0.00003 0.00003 0.00000 2.61085 R32 2.05069 0.00000 0.00001 0.00000 0.00001 2.05070 R33 2.65609 0.00001 0.00006 -0.00002 0.00004 2.65613 R34 2.04412 0.00000 0.00001 -0.00000 0.00001 2.04413 R35 2.78032 -0.00000 -0.00003 0.00001 -0.00002 2.78030 R36 2.64894 -0.00000 -0.00001 0.00001 -0.00001 2.64894 R37 2.65033 0.00000 -0.00003 0.00002 -0.00001 2.65032 R38 2.61951 -0.00001 0.00003 -0.00003 -0.00000 2.61951 R39 2.04940 0.00000 -0.00000 0.00001 0.00001 2.04941 R40 2.64876 -0.00000 -0.00002 0.00001 -0.00001 2.64875 R41 2.04912 0.00001 -0.00000 0.00001 0.00001 2.04913 R42 2.65027 -0.00001 -0.00001 -0.00001 -0.00001 2.65026 R43 2.70212 0.00001 0.00002 0.00001 0.00003 2.70215 R44 2.61755 -0.00000 0.00002 -0.00001 0.00001 2.61756 R45 2.04946 0.00000 -0.00001 0.00001 0.00001 2.04946 R46 2.04867 0.00000 0.00001 -0.00000 0.00000 2.04868 A1 1.55399 0.00000 0.00000 0.00000 0.00001 1.55399 A2 1.90677 -0.00000 -0.00002 0.00001 -0.00001 1.90676 A3 1.78763 -0.00001 0.00007 -0.00008 -0.00001 1.78762 A4 1.78566 -0.00002 0.00010 -0.00013 -0.00002 1.78563 A5 1.91548 0.00001 -0.00004 0.00007 0.00003 1.91551 A6 2.11296 -0.00001 0.00007 -0.00006 0.00001 2.11297 A7 2.25424 -0.00000 -0.00003 -0.00001 -0.00004 2.25420 A8 1.95792 0.00000 -0.00001 0.00000 -0.00001 1.95791 A9 2.01049 0.00002 -0.00012 0.00014 0.00002 2.01051 A10 2.15138 -0.00001 0.00004 -0.00006 -0.00001 2.15137 A11 2.12129 -0.00001 0.00008 -0.00008 -0.00000 2.12128 A12 1.92550 -0.00000 -0.00002 0.00000 -0.00001 1.92549 A13 2.21614 -0.00001 0.00005 -0.00006 -0.00002 2.21613 A14 2.14154 0.00001 -0.00003 0.00006 0.00003 2.14157 A15 1.95833 -0.00000 0.00000 -0.00003 -0.00002 1.95831 A16 1.87856 0.00000 -0.00003 0.00004 0.00001 1.87856 A17 1.90766 -0.00000 -0.00001 -0.00003 -0.00004 1.90762 A18 1.92134 -0.00000 0.00004 -0.00003 0.00002 1.92136 A19 1.88444 0.00000 0.00002 0.00000 0.00002 1.88446 A20 1.91340 0.00000 -0.00003 0.00004 0.00001 1.91342 A21 1.83583 0.00000 -0.00000 0.00006 0.00005 1.83589 A22 1.95503 0.00001 -0.00000 0.00005 0.00005 1.95507 A23 1.95667 0.00001 -0.00008 0.00014 0.00006 1.95674 A24 1.93361 -0.00001 0.00005 -0.00010 -0.00005 1.93356 A25 1.93298 0.00000 -0.00000 -0.00003 -0.00003 1.93295 A26 1.85165 -0.00001 0.00004 -0.00013 -0.00008 1.85157 A27 2.09266 0.00002 0.00002 0.00001 0.00004 2.09270 A28 2.12929 -0.00002 0.00005 -0.00008 -0.00003 2.12926 A29 2.05999 0.00001 -0.00006 0.00005 -0.00001 2.05999 A30 2.07457 -0.00001 0.00001 -0.00003 -0.00002 2.07455 A31 2.13665 0.00002 0.00004 0.00005 0.00009 2.13674 A32 2.07054 -0.00001 -0.00004 -0.00003 -0.00007 2.07047 A33 2.06398 0.00000 -0.00001 0.00001 -0.00000 2.06397 A34 2.08987 -0.00001 0.00002 -0.00004 -0.00002 2.08986 A35 2.12821 0.00001 -0.00000 0.00003 0.00002 2.12823 A36 2.07548 -0.00000 0.00008 -0.00006 0.00002 2.07550 A37 2.06308 0.00001 -0.00007 0.00007 0.00001 2.06309 A38 2.14334 -0.00001 -0.00001 -0.00002 -0.00003 2.14332 A39 2.07738 0.00000 -0.00015 0.00011 -0.00004 2.07734 A40 2.04820 -0.00000 -0.00006 0.00004 -0.00003 2.04817 A41 2.08744 0.00001 -0.00005 0.00005 0.00000 2.08745 A42 2.14691 -0.00001 0.00012 -0.00009 0.00002 2.14693 A43 2.23014 -0.00000 -0.00004 0.00005 0.00002 2.23016 A44 2.04156 0.00000 0.00003 -0.00001 0.00002 2.04158 A45 2.01148 -0.00000 0.00001 -0.00004 -0.00004 2.01144 A46 1.96680 0.00000 0.00002 0.00000 0.00002 1.96682 A47 2.19062 0.00000 -0.00002 0.00004 0.00002 2.19064 A48 2.12446 -0.00000 0.00000 -0.00004 -0.00004 2.12442 A49 1.95020 -0.00001 0.00003 -0.00004 -0.00001 1.95020 A50 2.09884 0.00000 -0.00004 0.00002 -0.00003 2.09882 A51 2.23410 0.00001 0.00002 0.00002 0.00003 2.23414 A52 1.99580 0.00000 -0.00004 0.00003 -0.00001 1.99579 A53 2.09974 -0.00001 -0.00000 -0.00003 -0.00003 2.09971 A54 2.18759 0.00000 0.00004 -0.00000 0.00004 2.18763 A55 2.12233 0.00000 0.00000 0.00000 0.00001 2.12234 A56 2.08043 0.00000 -0.00001 0.00001 0.00000 2.08044 A57 2.08042 -0.00000 0.00000 -0.00001 -0.00001 2.08041 A58 2.10499 0.00000 -0.00001 0.00001 0.00000 2.10500 A59 2.10915 -0.00000 0.00002 -0.00001 0.00001 2.10915 A60 2.06903 -0.00000 -0.00001 0.00000 -0.00001 2.06902 A61 2.08938 0.00000 0.00000 0.00001 0.00001 2.08939 A62 2.09904 -0.00000 -0.00000 0.00000 -0.00000 2.09903 A63 2.09477 -0.00000 0.00000 -0.00001 -0.00001 2.09476 A64 2.09697 -0.00000 0.00000 -0.00001 -0.00001 2.09696 A65 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 A66 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09379 A67 2.08850 0.00000 -0.00001 0.00001 0.00001 2.08850 A68 2.09428 -0.00000 0.00000 -0.00001 -0.00001 2.09427 A69 2.10041 -0.00000 0.00000 -0.00000 0.00000 2.10041 A70 2.10610 -0.00000 0.00000 -0.00000 0.00000 2.10610 A71 2.07939 -0.00000 0.00001 -0.00000 0.00001 2.07940 A72 2.09769 0.00000 -0.00002 0.00001 -0.00001 2.09769 A73 3.14175 0.00000 0.00001 0.00001 0.00002 3.14178 A74 3.14169 -0.00002 -0.00002 -0.00028 -0.00030 3.14139 D1 -0.00684 0.00000 0.00008 0.00000 0.00009 -0.00675 D2 3.08051 0.00000 0.00020 -0.00003 0.00017 3.08068 D3 0.00133 -0.00000 -0.00004 -0.00001 -0.00005 0.00128 D4 3.13479 0.00000 0.00004 0.00002 0.00006 3.13486 D5 -2.88403 -0.00000 0.00063 -0.00030 0.00033 -2.88370 D6 -0.78222 -0.00000 0.00069 -0.00035 0.00034 -0.78188 D7 1.29719 -0.00001 0.00068 -0.00038 0.00030 1.29749 D8 0.00230 -0.00001 0.00004 -0.00017 -0.00013 0.00217 D9 3.13622 0.00000 -0.00003 0.00000 -0.00002 3.13620 D10 -0.00457 0.00001 -0.00003 0.00013 0.00009 -0.00447 D11 3.13887 0.00000 -0.00000 0.00001 0.00001 3.13888 D12 -0.00371 -0.00000 0.00001 -0.00006 -0.00004 -0.00376 D13 -3.11419 -0.00000 0.00007 -0.00005 0.00002 -3.11417 D14 0.00086 0.00001 -0.00004 0.00015 0.00011 0.00097 D15 -3.13321 -0.00000 0.00003 -0.00003 0.00000 -3.13321 D16 0.00550 -0.00000 0.00001 -0.00005 -0.00003 0.00546 D17 -3.13784 0.00000 -0.00002 0.00007 0.00005 -3.13779 D18 3.11272 -0.00000 -0.00005 -0.00005 -0.00010 3.11261 D19 -0.03062 0.00000 -0.00008 0.00006 -0.00002 -0.03065 D20 1.78184 -0.00000 -0.00006 0.00003 -0.00003 1.78181 D21 -0.33458 0.00000 -0.00009 0.00005 -0.00004 -0.33462 D22 -2.41153 -0.00000 -0.00003 -0.00000 -0.00004 -2.41157 D23 -1.32199 -0.00000 0.00002 0.00003 0.00005 -1.32193 D24 2.84479 0.00000 -0.00002 0.00006 0.00004 2.84482 D25 0.76783 -0.00000 0.00004 0.00000 0.00004 0.76787 D26 0.01064 -0.00000 -0.00010 -0.00000 -0.00010 0.01054 D27 -3.07904 -0.00000 -0.00022 0.00003 -0.00019 -3.07923 D28 -0.00978 0.00000 0.00007 -0.00000 0.00007 -0.00972 D29 -3.14120 0.00000 0.00003 0.00000 0.00003 -3.14116 D30 1.14063 -0.00000 -0.00001 -0.00012 -0.00013 1.14050 D31 -0.97525 -0.00001 -0.00003 -0.00016 -0.00020 -0.97545 D32 -3.02504 0.00001 -0.00011 0.00007 -0.00004 -3.02508 D33 -3.05090 -0.00000 -0.00002 -0.00010 -0.00013 -3.05103 D34 1.11640 -0.00001 -0.00004 -0.00015 -0.00019 1.11621 D35 -0.93339 0.00001 -0.00012 0.00009 -0.00004 -0.93343 D36 -0.96269 0.00000 -0.00002 -0.00006 -0.00008 -0.96277 D37 -3.07857 -0.00001 -0.00004 -0.00011 -0.00015 -3.07872 D38 1.15483 0.00001 -0.00012 0.00012 0.00000 1.15483 D39 -0.04332 -0.00000 0.00026 -0.00024 0.00002 -0.04330 D40 -3.13041 -0.00000 0.00011 -0.00004 0.00007 -3.13033 D41 2.00065 0.00000 0.00028 -0.00020 0.00009 2.00074 D42 -1.08644 0.00000 0.00014 0.00000 0.00014 -1.08630 D43 -2.18356 -0.00001 0.00033 -0.00036 -0.00003 -2.18359 D44 1.01253 -0.00001 0.00019 -0.00016 0.00003 1.01256 D45 0.11204 -0.00000 -0.00037 0.00001 -0.00035 0.11169 D46 -3.02566 -0.00000 -0.00032 0.00009 -0.00023 -3.02589 D47 -1.93256 -0.00001 -0.00031 -0.00013 -0.00044 -1.93300 D48 1.21292 -0.00001 -0.00026 -0.00005 -0.00032 1.21261 D49 2.25124 0.00000 -0.00039 0.00008 -0.00031 2.25093 D50 -0.88646 0.00001 -0.00035 0.00016 -0.00019 -0.88665 D51 -3.11112 0.00000 -0.00015 0.00014 -0.00001 -3.11113 D52 -0.02776 -0.00000 -0.00003 -0.00002 -0.00005 -0.02781 D53 -0.02189 -0.00000 -0.00001 -0.00006 -0.00007 -0.02195 D54 3.06148 -0.00000 0.00011 -0.00021 -0.00010 3.06138 D55 0.05408 -0.00000 0.00009 0.00001 0.00010 0.05418 D56 -3.12582 -0.00000 0.00028 -0.00025 0.00003 -3.12578 D57 -3.03399 0.00000 -0.00006 0.00021 0.00015 -3.03384 D58 0.06930 -0.00000 0.00013 -0.00005 0.00008 0.06938 D59 3.13930 0.00000 -0.00018 0.00013 -0.00006 3.13924 D60 -0.05339 0.00000 -0.00007 0.00008 0.00001 -0.05338 D61 0.05370 0.00001 -0.00030 0.00027 -0.00003 0.05368 D62 -3.13898 0.00000 -0.00019 0.00022 0.00004 -3.13894 D63 -3.10961 -0.00000 0.00015 -0.00005 0.00010 -3.10951 D64 0.08488 -0.00000 0.00015 -0.00006 0.00009 0.08497 D65 0.08382 -0.00000 0.00004 -0.00000 0.00004 0.08385 D66 -3.00488 -0.00000 0.00004 -0.00001 0.00003 -3.00486 D67 -0.03680 -0.00000 0.00008 -0.00010 -0.00002 -0.03681 D68 3.04934 -0.00000 0.00008 -0.00009 -0.00001 3.04933 D69 3.06298 -0.00000 0.00003 -0.00013 -0.00011 3.06288 D70 -0.03948 0.00000 -0.00017 0.00013 -0.00004 -0.03952 D71 0.07613 0.00001 -0.00017 0.00030 0.00014 0.07626 D72 -3.12431 0.00001 -0.00004 0.00027 0.00023 -3.12408 D73 -3.06930 0.00000 -0.00021 0.00023 0.00002 -3.06928 D74 0.01345 0.00000 -0.00008 0.00019 0.00011 0.01356 D75 0.00447 0.00000 -0.00001 0.00001 0.00000 0.00447 D76 3.13529 0.00000 0.00004 -0.00000 0.00004 3.13532 D77 -3.12821 -0.00000 -0.00010 -0.00003 -0.00012 -3.12833 D78 0.00260 -0.00000 -0.00005 -0.00003 -0.00008 0.00252 D79 -3.06694 -0.00001 -0.00086 -0.00038 -0.00123 -3.06817 D80 0.07439 -0.00001 -0.00084 -0.00033 -0.00117 0.07321 D81 0.08603 -0.00001 -0.00090 -0.00037 -0.00127 0.08475 D82 -3.05583 -0.00001 -0.00089 -0.00032 -0.00121 -3.05705 D83 -3.13890 0.00000 -0.00001 0.00003 0.00002 -3.13888 D84 0.00893 -0.00000 -0.00007 0.00000 -0.00007 0.00885 D85 0.00296 -0.00000 -0.00002 -0.00002 -0.00004 0.00292 D86 -3.13240 -0.00000 -0.00009 -0.00005 -0.00013 -3.13253 D87 3.13916 -0.00000 0.00000 -0.00002 -0.00002 3.13914 D88 -0.00106 -0.00000 0.00001 -0.00003 -0.00003 -0.00108 D89 -0.00269 0.00000 0.00002 0.00002 0.00004 -0.00266 D90 3.14028 0.00000 0.00002 0.00001 0.00003 3.14031 D91 -0.00105 -0.00000 0.00001 0.00000 0.00001 -0.00104 D92 -3.14066 0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13445 0.00000 0.00008 0.00003 0.00011 3.13455 D94 -0.00516 0.00000 0.00005 0.00003 0.00008 -0.00508 D95 -0.00116 0.00000 0.00001 0.00001 0.00001 -0.00114 D96 3.14113 0.00000 -0.00000 0.00000 -0.00000 3.14112 D97 3.13846 0.00000 0.00003 0.00001 0.00004 3.13850 D98 -0.00244 0.00000 0.00002 0.00001 0.00002 -0.00242 D99 0.00142 -0.00000 -0.00001 -0.00000 -0.00002 0.00141 D100 -3.14101 -0.00000 0.00000 -0.00001 -0.00000 -3.14101 D101 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D102 -0.00011 -0.00000 0.00001 -0.00000 0.00001 -0.00009 D103 0.00052 0.00000 -0.00000 -0.00001 -0.00001 0.00051 D104 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D105 -3.14023 -0.00000 -0.00002 -0.00001 -0.00002 -3.14025 D106 -0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005730 0.000006 NO RMS Displacement 0.000960 0.000004 NO Predicted change in Energy=-5.158366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182541 5.353838 7.720591 2 9 0 -0.341187 7.434553 1.433526 3 9 0 2.939984 10.162227 4.812031 4 8 0 2.703079 5.928945 5.036696 5 1 0 1.756283 5.740490 4.980030 6 7 0 5.190832 6.069306 1.650284 7 7 0 4.921413 8.136500 2.530921 8 7 0 4.746580 7.188346 3.479342 9 7 0 1.870632 7.726475 8.747331 10 7 0 -0.081466 9.145470 15.958787 11 6 0 5.185433 7.414844 1.456594 12 6 0 4.906695 5.966168 2.936119 13 6 0 4.399608 7.544801 4.832617 14 6 0 2.894631 7.321107 5.129822 15 6 0 2.004794 8.105073 4.109623 16 6 0 1.190201 7.405509 3.213365 17 6 0 0.437648 8.121322 2.293506 18 6 0 0.422299 9.517657 2.278398 19 6 0 1.257226 10.205766 3.142363 20 6 0 2.039762 9.497601 4.014772 21 6 0 2.541496 7.843337 6.467451 22 6 0 2.189159 7.121846 7.591789 23 6 0 1.757945 5.502040 9.343641 24 6 0 1.635492 6.848222 9.728871 25 6 0 1.270038 7.318611 11.074162 26 6 0 1.102740 6.427834 12.143485 27 6 0 0.755030 6.893307 13.402034 28 6 0 0.570151 8.267371 13.607961 29 6 0 0.737563 9.167586 12.545663 30 6 0 1.084788 8.691633 11.292049 31 6 0 0.210873 8.751557 14.904550 32 1 0 5.387865 7.877427 0.499859 33 1 0 4.809048 5.055512 3.508945 34 1 0 1.164492 6.322968 3.175026 35 1 0 -0.286572 10.018010 1.618527 36 1 0 2.553253 8.921057 6.593949 37 1 0 1.607015 4.619267 9.950286 38 1 0 1.247531 5.361746 12.006975 39 1 0 0.627875 6.199372 14.225505 40 1 0 0.594417 10.230310 12.707932 41 1 0 1.215595 9.379826 10.464654 42 1 0 4.656584 8.592383 4.973662 43 1 0 4.975635 6.928786 5.527301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087014 0.000000 3 F 5.670453 5.442480 0.000000 4 O 2.793742 4.951489 4.245854 0.000000 5 H 2.800334 4.454988 4.580516 0.967031 0.000000 6 N 6.812513 5.702115 5.640475 4.204332 4.794941 7 N 6.494405 5.421435 3.637732 4.009142 4.664445 8 N 5.284686 5.489203 3.726099 2.861353 3.645576 9 N 2.604014 7.646509 4.750051 4.206292 4.260254 10 N 9.347196 14.627984 11.593668 11.721424 11.640632 11 C 7.245879 5.526703 4.883554 4.602946 5.193952 12 C 5.539597 5.652805 4.999390 3.044624 3.762127 13 C 4.249247 5.834476 2.996972 2.351777 3.203816 14 C 3.330060 4.913857 2.859197 1.408361 1.953618 15 C 4.543124 3.621425 2.366398 2.466293 2.531919 16 C 5.050661 2.348152 3.635515 2.791698 2.492757 17 C 6.336945 1.348259 4.095113 4.178970 3.824208 18 C 7.074836 2.374035 3.629533 5.068434 4.831699 19 C 6.734804 3.626937 2.370941 4.895936 4.854355 20 C 5.560958 4.072826 1.373954 3.770892 3.889468 21 C 2.810127 5.815270 2.876884 2.395426 2.692758 22 C 1.772705 6.665181 4.187447 2.866291 2.986103 23 C 1.684202 8.408976 6.606819 4.430045 4.370122 24 C 2.562349 8.547736 6.071214 4.899113 4.877822 25 C 3.992422 9.775037 7.077370 6.358913 6.313901 26 C 4.677760 10.853646 8.430384 7.301810 7.225971 27 C 6.056942 12.030787 9.447117 8.643134 8.559302 28 C 6.763845 12.236870 9.304567 9.136969 9.068254 29 C 6.317749 11.298084 8.102410 8.410507 8.367890 30 C 5.010115 10.040126 6.898915 7.027143 7.000123 31 C 8.187871 13.546503 10.549738 10.561854 10.485748 32 H 8.293466 5.821504 5.459602 5.620281 6.150352 33 H 4.972474 6.040870 5.591956 2.744452 3.457263 34 H 4.757919 2.556465 4.535644 2.447104 1.986841 35 H 8.067602 2.590648 4.542019 6.110839 5.811207 36 H 3.759229 6.100610 2.205741 3.376421 3.654572 37 H 2.417099 9.179135 7.674821 5.201920 5.097339 38 H 4.387185 10.891206 8.813412 7.143187 7.055510 39 H 6.741352 12.887959 10.472037 9.424108 9.325378 40 H 7.153718 11.653491 8.237207 9.044117 9.012706 41 H 4.967237 9.368507 5.961360 6.601811 6.604408 42 H 4.914741 6.233044 2.331791 3.303643 4.067564 43 H 3.884888 6.729293 3.887239 2.530788 3.475023 6 7 8 9 10 6 N 0.000000 7 N 2.263051 0.000000 8 N 2.189764 1.352430 0.000000 9 N 8.008622 6.936796 6.025975 0.000000 10 N 15.556130 14.365041 13.523199 7.604560 0.000000 11 C 1.359419 1.320860 2.082163 8.014978 15.525749 12 C 1.320888 2.207882 1.347014 6.788707 14.303132 13 C 3.595882 2.433145 1.441806 4.664088 12.100985 14 C 4.352785 3.395144 2.484236 3.781437 11.377695 15 C 4.510381 3.316618 2.958890 4.655069 12.076324 16 C 4.498189 3.862903 3.572917 5.584871 12.926345 17 C 5.217017 4.490072 4.565473 6.622779 13.713434 18 C 5.918155 4.713109 5.056418 6.866811 13.694720 19 C 5.899988 4.252293 4.625362 6.159449 12.929696 20 C 5.222380 3.515440 3.598084 5.055948 12.136025 21 C 5.776787 4.609362 3.770969 2.379405 9.932821 22 C 6.739390 5.840131 4.843248 1.342503 8.902665 23 C 8.443592 7.959967 6.794525 2.305732 7.772913 24 C 8.860627 8.016696 6.989361 1.337924 6.858364 25 C 10.283136 9.326760 8.353718 2.437460 5.387350 26 C 11.267135 10.483473 9.429917 3.716179 4.831606 27 C 12.588048 11.708347 10.699502 4.858498 3.508411 28 C 13.006469 11.901741 11.008896 5.060587 2.592691 29 C 12.171288 10.902422 10.108798 4.217579 3.510087 30 C 10.802770 9.580461 8.758252 2.832785 4.831621 31 C 14.410761 13.254214 12.391596 6.458865 1.162775 32 H 2.152116 2.099979 3.124644 8.967414 16.446884 33 H 2.151316 3.234447 2.133954 6.573357 13.987260 34 H 4.312841 4.221164 3.697680 5.789564 13.150797 35 H 6.752424 5.612098 6.066486 7.792593 14.368245 36 H 6.287220 4.767799 4.184943 2.555397 9.730997 37 H 9.156222 8.854555 7.637418 3.342355 7.709706 38 H 11.104563 10.535287 9.396826 4.074982 5.630241 39 H 13.378105 12.607547 11.550836 5.821244 3.490977 40 H 12.677246 11.255154 10.566971 4.856364 3.493101 41 H 10.220332 8.844381 8.128039 2.472213 5.650026 42 H 4.206683 2.498989 2.052416 4.769896 11.976143 43 H 3.976968 3.231069 2.077010 4.543782 11.802706 11 12 13 14 15 11 C 0.000000 12 C 2.089342 0.000000 13 C 3.468708 2.519112 0.000000 14 C 4.330031 3.270565 1.550267 0.000000 15 C 4.198981 3.791181 2.563544 1.564358 0.000000 16 C 4.364425 3.995109 3.597453 2.566128 1.398653 17 C 4.872473 5.003001 4.740948 3.836899 2.398852 18 C 5.271113 5.758080 5.122029 4.366678 2.802333 19 C 5.105083 5.597799 4.451096 3.866826 2.430507 20 C 4.558222 4.674806 3.170358 2.590611 1.396193 21 C 5.681786 4.646314 2.492867 1.478742 2.432264 22 C 6.834042 5.513244 3.560619 2.568789 3.623011 23 C 8.809768 7.154466 5.612539 4.728354 5.850783 24 C 9.019628 7.590801 5.665586 4.791690 5.769922 25 C 10.384469 9.015660 6.985862 6.162344 7.047212 26 C 11.482692 9.972904 8.097268 7.293852 8.256499 27 C 12.751236 11.297402 9.335005 8.555139 9.454057 28 C 13.026256 11.746887 9.601745 8.841802 9.607443 29 C 12.075724 10.953268 8.691092 7.940852 8.596603 30 C 10.732271 9.584190 7.350341 6.567108 7.264826 31 C 14.400714 13.154941 10.974771 10.236896 10.962050 32 H 1.081806 3.133656 4.456466 5.287936 4.952514 33 H 3.149644 1.080259 2.848914 3.380112 4.186224 34 H 4.507014 3.766758 3.834900 2.794797 2.180706 35 H 6.061809 6.717402 6.197372 5.451837 3.887833 36 H 5.965690 5.258305 2.899206 2.195460 2.671799 37 H 9.631362 7.867692 6.522873 5.674043 6.813400 38 H 11.446957 9.799757 8.134662 7.338069 8.394489 39 H 13.612266 12.075302 10.210901 9.440758 10.385503 40 H 12.473848 11.500738 9.149428 8.436954 8.968652 41 H 10.038222 9.052962 6.724960 5.959691 6.529491 42 H 3.746470 3.333338 1.087822 2.178304 2.831258 43 H 4.104987 2.765069 1.092643 2.154643 3.495620 16 17 18 19 20 16 C 0.000000 17 C 1.387395 0.000000 18 C 2.434134 1.396501 0.000000 19 C 2.801959 2.395240 1.384570 0.000000 20 C 2.396008 2.724641 2.373096 1.369291 0.000000 21 C 3.550601 4.682443 4.984226 4.276287 3.000660 22 C 4.499887 5.669087 6.090471 5.493310 4.296695 23 C 6.444053 7.635983 8.235702 7.799462 6.666392 24 C 6.554438 7.638079 8.006701 7.402585 6.311384 25 C 7.861683 8.856475 9.106038 8.440928 7.428019 26 C 8.983905 10.016603 10.360017 9.763034 8.739420 27 C 10.210813 11.180704 11.433862 10.792842 9.826168 28 C 10.448679 11.316173 11.399301 10.665748 9.782766 29 C 9.507975 10.309769 10.278068 9.474699 8.636014 30 C 8.181098 9.039791 9.075633 8.290942 7.383788 31 C 11.809095 12.628818 12.651139 11.897841 11.067461 32 H 5.020578 5.270797 5.523623 5.428275 5.117555 33 H 4.325032 5.475913 6.377190 6.266972 5.258988 34 H 1.083525 2.130600 3.400122 3.884043 3.398465 35 H 3.398460 2.139513 1.090083 2.177301 3.380036 36 H 3.947549 4.858926 4.849832 3.904306 2.692254 37 H 7.302259 8.500476 9.179087 8.813577 7.695177 38 H 9.028168 10.130284 10.611211 10.101780 9.033728 39 H 11.092259 12.087294 12.401074 11.801835 10.822699 40 H 9.923773 10.626979 10.455271 9.588536 8.842903 41 H 7.515302 8.304017 8.225759 7.368844 6.503392 42 H 4.064865 5.020414 5.103896 4.184770 2.930298 43 H 4.462183 5.698500 6.163643 5.500281 4.184006 21 22 23 24 25 21 C 0.000000 22 C 1.381603 0.000000 23 C 3.790527 2.424603 0.000000 24 C 3.528166 2.224530 1.405561 0.000000 25 C 4.807674 3.606996 2.555912 1.471269 0.000000 26 C 6.024204 4.730739 3.020847 2.508170 1.401757 27 C 7.223743 5.988982 4.405907 3.777483 2.421798 28 C 7.419763 6.334646 5.219419 4.265710 2.794660 29 C 6.477073 5.552752 4.972962 3.757665 2.422303 30 C 5.110611 4.168427 3.797754 2.478904 1.402491 31 C 8.800074 7.748938 6.623934 5.695602 4.224575 32 H 6.611742 7.816528 9.850445 10.015699 11.361544 33 H 4.654731 5.272871 6.599416 7.209212 8.653249 34 H 3.879140 4.603905 6.251234 6.591708 7.962336 35 H 6.019904 7.084975 9.178858 8.917374 9.955844 36 H 1.085182 2.089357 4.459036 3.868678 4.928163 37 H 4.837150 3.487735 1.081705 2.240106 2.943316 38 H 6.206365 4.845459 2.715428 2.747705 2.167940 39 H 8.157939 6.877118 5.059242 4.653603 3.405294 40 H 6.959336 6.195213 5.918512 4.625707 3.406414 41 H 4.482906 3.781488 4.072841 2.669590 2.150133 42 H 2.695565 3.886548 6.086793 5.897551 7.092764 43 H 2.765017 3.473304 5.191685 5.368076 6.682147 26 27 28 29 30 26 C 0.000000 27 C 1.386186 0.000000 28 C 2.410858 1.401656 0.000000 29 C 2.793088 2.430231 1.402458 0.000000 30 C 2.418687 2.791909 2.410041 1.385152 0.000000 31 C 3.717336 2.450868 1.429916 2.452515 3.717187 32 H 12.491504 13.744009 13.970854 12.976565 11.646921 33 H 9.496066 10.848307 11.413782 10.730723 9.363129 34 H 8.969285 10.251080 10.629208 9.802192 8.455944 35 H 11.206886 12.235185 12.146820 11.007924 9.859865 36 H 6.254399 7.327715 7.318222 6.227392 4.927593 37 H 2.887098 4.220391 5.268998 5.308402 4.319399 38 H 1.084502 2.129419 3.385950 3.877456 3.409655 39 H 2.147673 1.084351 2.159007 3.412359 3.876248 40 H 3.877604 3.412208 2.159576 1.084529 2.147723 41 H 3.397861 3.875964 3.396253 2.145731 1.084113 42 H 8.289840 9.441740 9.558017 8.545454 7.258760 43 H 7.682719 8.934551 9.300386 8.498876 7.174862 31 32 33 34 35 31 C 0.000000 32 H 15.331682 0.000000 33 H 12.832138 4.165673 0.000000 34 H 12.016204 5.235432 3.873078 0.000000 35 H 13.355515 6.167070 7.359715 4.263990 0.000000 36 H 8.636062 6.801626 5.435835 4.513065 5.832901 37 H 6.600739 10.687423 7.206539 7.000184 10.106944 38 H 4.578364 12.485381 9.219257 8.884490 11.487128 39 H 2.673694 14.624184 11.560073 11.064191 13.204322 40 H 2.675621 13.324799 11.364991 10.318363 11.126371 41 H 4.595309 10.906979 8.943963 7.904788 8.995430 42 H 10.881738 4.589210 3.831200 4.536523 6.141998 43 H 10.675123 5.132740 2.758744 4.519405 7.246561 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.608665 2.215959 0.000000 39 H 8.327983 4.661861 2.451014 0.000000 40 H 6.552250 6.333543 4.961936 4.307273 0.000000 41 H 4.120942 4.804238 4.304037 4.960312 2.478201 42 H 2.675324 7.060617 8.457313 10.370805 8.888360 43 H 3.312826 6.020323 7.638099 9.751606 9.036404 41 42 43 41 H 0.000000 42 H 6.527746 0.000000 43 H 6.672553 1.782095 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150091 0.0583512 0.0551806 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5274722937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.001208 -0.000694 0.000406 Rot= 1.000000 0.000012 -0.000003 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3409. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3344 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3409. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2846 2600. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642191 A.U. after 8 cycles NFock= 8 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 0.000010523 0.000007925 -0.000020920 2 9 -0.000005772 0.000006725 0.000007350 3 9 -0.000005610 0.000002225 0.000002245 4 8 0.000010451 0.000031101 -0.000005369 5 1 -0.000013254 -0.000004363 0.000009183 6 7 -0.000000053 -0.000002013 0.000003724 7 7 -0.000005020 0.000014593 0.000013868 8 7 -0.000001289 0.000014200 -0.000008030 9 7 -0.000010388 -0.000002833 0.000002146 10 7 0.000002235 -0.000002760 -0.000006262 11 6 -0.000004338 -0.000029103 0.000015035 12 6 0.000001186 -0.000000393 -0.000017932 13 6 0.000010723 0.000010256 -0.000009738 14 6 0.000025436 -0.000063131 0.000019127 15 6 -0.000024925 0.000051117 -0.000019383 16 6 -0.000013582 -0.000020210 0.000003818 17 6 0.000016974 -0.000005588 0.000003971 18 6 -0.000002887 0.000009537 -0.000002029 19 6 -0.000008909 -0.000011350 -0.000012262 20 6 0.000010325 -0.000010658 0.000014589 21 6 -0.000001743 0.000017205 -0.000011645 22 6 -0.000007243 -0.000007141 -0.000004445 23 6 -0.000007170 -0.000000863 0.000030878 24 6 0.000006314 -0.000004836 -0.000017001 25 6 0.000004523 -0.000006743 0.000000655 26 6 -0.000007688 0.000006086 0.000014250 27 6 0.000005993 -0.000008035 -0.000013486 28 6 -0.000002106 0.000006306 0.000003823 29 6 0.000004007 -0.000010082 -0.000006045 30 6 0.000003768 0.000013515 0.000009189 31 6 0.000005826 0.000002458 0.000008062 32 1 -0.000003103 0.000000139 0.000002114 33 1 -0.000000992 -0.000003270 -0.000008657 34 1 0.000001286 0.000002714 -0.000006799 35 1 0.000002269 0.000005180 0.000003380 36 1 0.000005547 -0.000001534 0.000000259 37 1 0.000003129 0.000000972 -0.000000741 38 1 -0.000001632 -0.000000334 0.000000111 39 1 0.000001284 -0.000000918 0.000002707 40 1 0.000002136 0.000002408 0.000001667 41 1 0.000001688 -0.000001805 0.000001053 42 1 -0.000006272 -0.000002238 -0.000000842 43 1 -0.000001646 -0.000004461 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063131 RMS 0.000012054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030463 RMS 0.000005948 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= -6.59D-08 DEPred=-5.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.77D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00269 0.00846 0.01116 0.01152 Eigenvalues --- 0.01187 0.01475 0.01553 0.01706 0.01773 Eigenvalues --- 0.01786 0.01828 0.02012 0.02047 0.02063 Eigenvalues --- 0.02065 0.02073 0.02127 0.02133 0.02168 Eigenvalues --- 0.02169 0.02172 0.02198 0.02203 0.02206 Eigenvalues --- 0.02245 0.02288 0.02293 0.02368 0.02446 Eigenvalues --- 0.02471 0.02507 0.02525 0.03717 0.04474 Eigenvalues --- 0.05504 0.06368 0.06542 0.06815 0.07396 Eigenvalues --- 0.08217 0.08453 0.09433 0.12303 0.12945 Eigenvalues --- 0.15777 0.15953 0.15971 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16020 0.16049 0.16121 Eigenvalues --- 0.16453 0.17695 0.20574 0.22040 0.22064 Eigenvalues --- 0.22498 0.22987 0.23497 0.23586 0.23773 Eigenvalues --- 0.23876 0.24023 0.24547 0.24905 0.24974 Eigenvalues --- 0.24999 0.25064 0.25335 0.25842 0.26268 Eigenvalues --- 0.27255 0.27970 0.31143 0.32759 0.34325 Eigenvalues --- 0.34529 0.34748 0.34950 0.35239 0.35317 Eigenvalues --- 0.35357 0.35375 0.35441 0.35519 0.35697 Eigenvalues --- 0.35789 0.35881 0.36300 0.37443 0.38334 Eigenvalues --- 0.39975 0.41162 0.41244 0.41766 0.42357 Eigenvalues --- 0.43475 0.44175 0.44526 0.45397 0.45969 Eigenvalues --- 0.46535 0.46643 0.46907 0.46989 0.48427 Eigenvalues --- 0.48963 0.49913 0.51462 0.52085 0.53574 Eigenvalues --- 0.53757 0.54122 0.54962 0.56373 0.57007 Eigenvalues --- 0.60553 0.68223 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.74392386D-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: 2.83181 -1.26690 -0.34083 -0.22408 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00269465 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000429 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 3.34993 -0.00001 -0.00015 0.00001 -0.00014 3.34978 R2 3.18268 0.00002 -0.00010 0.00011 0.00002 3.18270 R3 2.54784 -0.00000 0.00005 -0.00003 0.00003 2.54787 R4 2.59640 -0.00000 -0.00005 -0.00004 -0.00009 2.59631 R5 1.82742 0.00001 0.00004 0.00000 0.00004 1.82747 R6 2.66142 -0.00003 -0.00010 -0.00003 -0.00013 2.66129 R7 2.56893 -0.00001 -0.00002 -0.00002 -0.00004 2.56889 R8 2.49612 -0.00002 0.00008 -0.00004 0.00004 2.49615 R9 2.55572 -0.00002 0.00001 -0.00002 -0.00001 2.55571 R10 2.49606 0.00001 0.00001 0.00001 0.00002 2.49608 R11 2.54549 0.00001 -0.00006 0.00004 -0.00002 2.54546 R12 2.72462 -0.00001 0.00004 -0.00001 0.00003 2.72465 R13 2.53696 0.00000 0.00004 -0.00002 0.00002 2.53698 R14 2.52831 0.00000 -0.00005 0.00004 -0.00001 2.52830 R15 2.19733 -0.00001 -0.00002 0.00000 -0.00001 2.19731 R16 2.04432 -0.00000 0.00002 -0.00001 0.00001 2.04433 R17 2.04139 -0.00000 0.00003 -0.00002 0.00001 2.04140 R18 2.92958 0.00000 -0.00000 0.00000 0.00000 2.92958 R19 2.05569 -0.00000 0.00004 -0.00002 0.00002 2.05570 R20 2.06480 0.00000 0.00004 -0.00001 0.00003 2.06482 R21 2.95621 0.00003 -0.00010 0.00019 0.00010 2.95630 R22 2.79442 -0.00000 -0.00005 -0.00003 -0.00008 2.79434 R23 2.64307 0.00001 0.00006 -0.00001 0.00006 2.64313 R24 2.63842 -0.00001 0.00000 -0.00002 -0.00002 2.63840 R25 2.62180 -0.00000 0.00001 -0.00001 -0.00000 2.62179 R26 2.04757 -0.00000 0.00003 -0.00002 0.00002 2.04758 R27 2.63900 0.00000 -0.00011 0.00006 -0.00005 2.63896 R28 2.61646 -0.00001 0.00006 -0.00007 -0.00000 2.61645 R29 2.05996 -0.00000 0.00003 -0.00002 0.00001 2.05997 R30 2.58758 0.00000 0.00012 -0.00004 0.00008 2.58767 R31 2.61085 0.00000 -0.00000 0.00003 0.00003 2.61088 R32 2.05070 -0.00000 0.00003 -0.00001 0.00001 2.05071 R33 2.65613 -0.00000 0.00012 -0.00007 0.00006 2.65618 R34 2.04413 -0.00000 0.00003 -0.00001 0.00001 2.04414 R35 2.78030 0.00001 -0.00007 0.00006 -0.00001 2.78029 R36 2.64894 0.00000 -0.00002 0.00002 0.00000 2.64894 R37 2.65032 0.00001 -0.00004 0.00003 -0.00000 2.65032 R38 2.61951 -0.00001 0.00002 -0.00003 -0.00001 2.61950 R39 2.04941 -0.00000 0.00001 -0.00001 0.00000 2.04941 R40 2.64875 0.00000 -0.00004 0.00002 -0.00002 2.64873 R41 2.04913 0.00000 0.00002 -0.00000 0.00002 2.04914 R42 2.65026 -0.00000 -0.00003 0.00001 -0.00002 2.65024 R43 2.70215 -0.00000 0.00007 -0.00003 0.00004 2.70219 R44 2.61756 -0.00001 0.00004 -0.00002 0.00001 2.61757 R45 2.04946 0.00000 0.00001 0.00000 0.00001 2.04947 R46 2.04868 -0.00000 0.00001 -0.00001 0.00000 2.04868 A1 1.55399 0.00000 0.00002 0.00001 0.00003 1.55403 A2 1.90676 0.00000 -0.00005 0.00005 0.00000 1.90676 A3 1.78762 -0.00001 0.00003 -0.00004 -0.00001 1.78761 A4 1.78563 -0.00002 0.00001 -0.00003 -0.00002 1.78561 A5 1.91551 0.00000 0.00003 -0.00001 0.00002 1.91553 A6 2.11297 -0.00001 0.00006 -0.00003 0.00003 2.11299 A7 2.25420 0.00000 -0.00010 0.00005 -0.00005 2.25415 A8 1.95791 0.00000 -0.00001 0.00002 0.00001 1.95792 A9 2.01051 0.00002 -0.00003 0.00005 0.00002 2.01053 A10 2.15137 -0.00001 -0.00001 -0.00001 -0.00002 2.15135 A11 2.12128 -0.00001 0.00004 -0.00004 -0.00000 2.12128 A12 1.92549 0.00000 -0.00004 0.00003 -0.00001 1.92548 A13 2.21613 -0.00001 0.00000 -0.00005 -0.00005 2.21608 A14 2.14157 0.00001 0.00004 0.00002 0.00006 2.14163 A15 1.95831 0.00000 -0.00005 0.00003 -0.00002 1.95829 A16 1.87856 0.00000 -0.00001 0.00000 -0.00001 1.87855 A17 1.90762 -0.00000 -0.00009 0.00005 -0.00005 1.90758 A18 1.92136 -0.00000 0.00007 -0.00006 0.00001 1.92137 A19 1.88446 -0.00000 0.00008 -0.00003 0.00005 1.88451 A20 1.91342 0.00000 0.00000 0.00001 0.00002 1.91344 A21 1.83589 -0.00000 0.00008 0.00005 0.00014 1.83602 A22 1.95507 0.00001 0.00006 -0.00001 0.00005 1.95512 A23 1.95674 0.00000 0.00012 -0.00003 0.00009 1.95682 A24 1.93356 0.00000 -0.00005 -0.00000 -0.00006 1.93351 A25 1.93295 0.00001 -0.00007 0.00009 0.00002 1.93297 A26 1.85157 -0.00001 -0.00014 -0.00010 -0.00024 1.85133 A27 2.09270 -0.00001 0.00009 -0.00009 -0.00000 2.09270 A28 2.12926 -0.00000 -0.00003 0.00001 -0.00001 2.12925 A29 2.05999 0.00001 -0.00006 0.00008 0.00002 2.06000 A30 2.07455 -0.00001 -0.00002 -0.00002 -0.00004 2.07450 A31 2.13674 0.00001 0.00021 -0.00004 0.00017 2.13691 A32 2.07047 0.00000 -0.00019 0.00005 -0.00013 2.07034 A33 2.06397 0.00000 -0.00001 0.00000 -0.00001 2.06396 A34 2.08986 -0.00001 -0.00002 -0.00001 -0.00003 2.08983 A35 2.12823 0.00001 0.00004 -0.00000 0.00004 2.12827 A36 2.07550 -0.00000 0.00009 -0.00008 0.00001 2.07551 A37 2.06309 0.00001 -0.00003 0.00007 0.00004 2.06313 A38 2.14332 -0.00000 -0.00006 0.00000 -0.00006 2.14326 A39 2.07734 0.00001 -0.00017 0.00015 -0.00002 2.07732 A40 2.04817 0.00001 -0.00009 0.00010 0.00001 2.04818 A41 2.08745 -0.00000 -0.00002 0.00003 0.00001 2.08746 A42 2.14693 -0.00001 0.00011 -0.00013 -0.00002 2.14692 A43 2.23016 -0.00001 0.00007 -0.00005 0.00002 2.23018 A44 2.04158 0.00000 0.00003 0.00001 0.00005 2.04163 A45 2.01144 0.00001 -0.00011 0.00004 -0.00007 2.01137 A46 1.96682 -0.00000 0.00004 -0.00002 0.00002 1.96684 A47 2.19064 -0.00000 0.00007 -0.00003 0.00004 2.19068 A48 2.12442 0.00001 -0.00010 0.00005 -0.00005 2.12438 A49 1.95020 -0.00001 0.00001 -0.00004 -0.00003 1.95017 A50 2.09882 0.00000 -0.00009 0.00002 -0.00007 2.09875 A51 2.23414 0.00000 0.00008 0.00002 0.00010 2.23424 A52 1.99579 0.00000 -0.00005 0.00002 -0.00003 1.99577 A53 2.09971 -0.00000 -0.00007 0.00000 -0.00007 2.09964 A54 2.18763 -0.00000 0.00012 -0.00002 0.00010 2.18773 A55 2.12234 0.00001 0.00001 0.00002 0.00003 2.12237 A56 2.08044 -0.00000 0.00000 0.00000 0.00000 2.08044 A57 2.08041 -0.00001 -0.00001 -0.00002 -0.00004 2.08038 A58 2.10500 0.00000 0.00000 0.00002 0.00002 2.10502 A59 2.10915 -0.00000 0.00003 -0.00001 0.00002 2.10917 A60 2.06902 -0.00000 -0.00003 -0.00001 -0.00004 2.06898 A61 2.08939 0.00000 0.00002 -0.00001 0.00001 2.08940 A62 2.09903 0.00000 -0.00001 0.00001 -0.00000 2.09903 A63 2.09476 -0.00000 -0.00001 0.00000 -0.00001 2.09475 A64 2.09696 -0.00000 -0.00002 -0.00000 -0.00002 2.09694 A65 2.09244 0.00000 0.00002 -0.00000 0.00002 2.09246 A66 2.09379 0.00000 0.00000 0.00000 0.00000 2.09379 A67 2.08850 0.00000 0.00001 0.00001 0.00002 2.08852 A68 2.09427 -0.00000 -0.00002 0.00000 -0.00002 2.09425 A69 2.10041 -0.00000 0.00001 -0.00001 -0.00000 2.10041 A70 2.10610 -0.00000 0.00000 0.00000 0.00001 2.10611 A71 2.07940 -0.00000 0.00002 -0.00001 0.00001 2.07941 A72 2.09769 0.00000 -0.00003 0.00001 -0.00002 2.09766 A73 3.14178 0.00000 0.00004 -0.00001 0.00002 3.14180 A74 3.14139 -0.00000 -0.00025 0.00016 -0.00009 3.14130 D1 -0.00675 0.00000 0.00000 0.00004 0.00005 -0.00670 D2 3.08068 0.00000 0.00033 -0.00008 0.00025 3.08093 D3 0.00128 -0.00000 0.00012 -0.00007 0.00005 0.00133 D4 3.13486 0.00000 0.00022 0.00004 0.00026 3.13512 D5 -2.88370 -0.00000 0.00138 -0.00072 0.00067 -2.88303 D6 -0.78188 0.00000 0.00141 -0.00069 0.00072 -0.78116 D7 1.29749 -0.00001 0.00135 -0.00084 0.00051 1.29800 D8 0.00217 0.00000 -0.00006 0.00006 0.00000 0.00217 D9 3.13620 0.00000 -0.00007 0.00007 0.00000 3.13621 D10 -0.00447 -0.00000 0.00005 -0.00010 -0.00005 -0.00452 D11 3.13888 -0.00000 -0.00004 0.00002 -0.00003 3.13885 D12 -0.00376 -0.00000 -0.00000 -0.00007 -0.00007 -0.00383 D13 -3.11417 -0.00000 0.00018 -0.00011 0.00007 -3.11410 D14 0.00097 -0.00000 0.00004 0.00001 0.00004 0.00101 D15 -3.13321 -0.00000 0.00005 -0.00001 0.00004 -3.13317 D16 0.00546 0.00000 -0.00004 0.00011 0.00008 0.00554 D17 -3.13779 0.00000 0.00006 0.00000 0.00006 -3.13774 D18 3.11261 0.00000 -0.00023 0.00015 -0.00008 3.11254 D19 -0.03065 0.00000 -0.00014 0.00004 -0.00010 -0.03074 D20 1.78181 -0.00000 -0.00011 0.00001 -0.00009 1.78172 D21 -0.33462 0.00000 -0.00015 0.00007 -0.00008 -0.33470 D22 -2.41157 -0.00000 -0.00010 0.00003 -0.00007 -2.41164 D23 -1.32193 -0.00000 0.00011 -0.00003 0.00008 -1.32186 D24 2.84482 0.00000 0.00006 0.00003 0.00009 2.84491 D25 0.76787 -0.00000 0.00011 -0.00001 0.00010 0.76797 D26 0.01054 -0.00000 -0.00013 -0.00000 -0.00013 0.01041 D27 -3.07923 0.00000 -0.00045 0.00012 -0.00033 -3.07956 D28 -0.00972 -0.00000 0.00023 -0.00005 0.00018 -0.00954 D29 -3.14116 0.00000 0.00005 -0.00002 0.00003 -3.14113 D30 1.14050 0.00000 -0.00013 0.00033 0.00019 1.14069 D31 -0.97545 -0.00001 -0.00022 0.00030 0.00008 -0.97537 D32 -3.02508 0.00001 0.00002 0.00037 0.00040 -3.02469 D33 -3.05103 0.00000 -0.00013 0.00031 0.00017 -3.05086 D34 1.11621 -0.00001 -0.00022 0.00028 0.00006 1.11627 D35 -0.93343 0.00001 0.00002 0.00035 0.00038 -0.93305 D36 -0.96277 0.00000 -0.00004 0.00027 0.00023 -0.96254 D37 -3.07872 -0.00001 -0.00013 0.00025 0.00011 -3.07860 D38 1.15483 0.00001 0.00012 0.00031 0.00043 1.15526 D39 -0.04330 -0.00000 0.00018 -0.00006 0.00012 -0.04318 D40 -3.13033 -0.00001 0.00017 -0.00010 0.00008 -3.13026 D41 2.00074 -0.00000 0.00029 -0.00000 0.00029 2.00102 D42 -1.08630 -0.00000 0.00028 -0.00004 0.00025 -1.08606 D43 -2.18359 0.00000 0.00009 0.00004 0.00014 -2.18346 D44 1.01256 -0.00000 0.00009 0.00001 0.00010 1.01265 D45 0.11169 -0.00000 -0.00092 -0.00001 -0.00093 0.11076 D46 -3.02589 0.00000 -0.00066 0.00009 -0.00057 -3.02646 D47 -1.93300 -0.00001 -0.00106 -0.00011 -0.00117 -1.93417 D48 1.21261 -0.00000 -0.00080 -0.00002 -0.00082 1.21179 D49 2.25093 -0.00000 -0.00087 -0.00010 -0.00097 2.24996 D50 -0.88665 -0.00000 -0.00061 -0.00000 -0.00062 -0.88727 D51 -3.11113 0.00000 -0.00015 0.00008 -0.00007 -3.11121 D52 -0.02781 -0.00000 -0.00014 -0.00004 -0.00018 -0.02798 D53 -0.02195 0.00000 -0.00014 0.00010 -0.00004 -0.02199 D54 3.06138 -0.00000 -0.00013 -0.00001 -0.00014 3.06124 D55 0.05418 -0.00000 0.00031 -0.00022 0.00009 0.05426 D56 -3.12578 -0.00000 0.00028 -0.00008 0.00020 -3.12558 D57 -3.03384 -0.00000 0.00030 -0.00025 0.00005 -3.03379 D58 0.06938 -0.00000 0.00027 -0.00011 0.00016 0.06955 D59 3.13924 0.00000 -0.00026 0.00022 -0.00004 3.13920 D60 -0.05338 -0.00000 -0.00003 -0.00006 -0.00009 -0.05347 D61 0.05368 0.00001 -0.00029 0.00033 0.00005 0.05372 D62 -3.13894 0.00000 -0.00005 0.00005 -0.00000 -3.13894 D63 -3.10951 -0.00000 0.00034 -0.00029 0.00005 -3.10946 D64 0.08497 -0.00000 0.00034 -0.00019 0.00015 0.08512 D65 0.08385 -0.00000 0.00010 -0.00000 0.00010 0.08395 D66 -3.00486 0.00000 0.00010 0.00009 0.00020 -3.00466 D67 -0.03681 0.00000 0.00002 0.00001 0.00003 -0.03679 D68 3.04933 -0.00000 0.00002 -0.00009 -0.00007 3.04926 D69 3.06288 0.00000 -0.00024 0.00019 -0.00004 3.06283 D70 -0.03952 0.00000 -0.00021 0.00005 -0.00016 -0.03968 D71 0.07626 0.00001 0.00012 0.00030 0.00042 0.07668 D72 -3.12408 0.00000 0.00048 0.00016 0.00064 -3.12344 D73 -3.06928 0.00000 -0.00013 0.00020 0.00007 -3.06921 D74 0.01356 0.00000 0.00022 0.00007 0.00029 0.01385 D75 0.00447 0.00000 -0.00023 0.00009 -0.00014 0.00433 D76 3.13532 0.00000 -0.00003 0.00005 0.00001 3.13534 D77 -3.12833 -0.00000 -0.00034 -0.00003 -0.00037 -3.12871 D78 0.00252 -0.00000 -0.00015 -0.00007 -0.00022 0.00230 D79 -3.06817 -0.00001 -0.00319 -0.00026 -0.00345 -3.07162 D80 0.07321 -0.00001 -0.00306 -0.00026 -0.00332 0.06990 D81 0.08475 -0.00001 -0.00339 -0.00022 -0.00361 0.08114 D82 -3.05705 -0.00001 -0.00326 -0.00022 -0.00348 -3.06053 D83 -3.13888 0.00000 0.00004 -0.00000 0.00003 -3.13884 D84 0.00885 -0.00000 -0.00021 -0.00001 -0.00022 0.00863 D85 0.00292 -0.00000 -0.00010 -0.00000 -0.00010 0.00282 D86 -3.13253 -0.00000 -0.00035 -0.00001 -0.00036 -3.13289 D87 3.13914 -0.00000 -0.00004 0.00000 -0.00004 3.13910 D88 -0.00108 -0.00000 -0.00005 -0.00000 -0.00006 -0.00114 D89 -0.00266 0.00000 0.00009 0.00000 0.00009 -0.00256 D90 3.14031 0.00000 0.00008 -0.00000 0.00007 3.14038 D91 -0.00104 0.00000 0.00004 0.00001 0.00005 -0.00099 D92 -3.14068 -0.00000 -0.00004 -0.00000 -0.00004 -3.14072 D93 3.13455 0.00000 0.00028 0.00001 0.00030 3.13485 D94 -0.00508 0.00000 0.00021 0.00001 0.00021 -0.00487 D95 -0.00114 0.00000 0.00002 -0.00001 0.00001 -0.00113 D96 3.14112 0.00000 -0.00003 -0.00001 -0.00004 3.14109 D97 3.13850 0.00000 0.00010 0.00000 0.00010 3.13860 D98 -0.00242 0.00000 0.00005 0.00000 0.00005 -0.00237 D99 0.00141 -0.00000 -0.00003 0.00001 -0.00002 0.00139 D100 -3.14101 0.00000 -0.00000 0.00001 0.00000 -3.14101 D101 -3.14086 -0.00000 0.00002 0.00000 0.00003 -3.14083 D102 -0.00009 0.00000 0.00005 0.00000 0.00005 -0.00004 D103 0.00051 -0.00000 -0.00003 -0.00000 -0.00003 0.00048 D104 3.14072 0.00000 -0.00002 0.00000 -0.00001 3.14070 D105 -3.14025 -0.00000 -0.00005 -0.00000 -0.00006 -3.14031 D106 -0.00005 -0.00000 -0.00004 0.00000 -0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.016175 0.000006 NO RMS Displacement 0.002695 0.000004 NO Predicted change in Energy=-8.336434D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183851 5.353521 7.720920 2 9 0 -0.342473 7.432798 1.435830 3 9 0 2.939874 10.161815 4.812036 4 8 0 2.705013 5.928504 5.037022 5 1 0 1.758288 5.739602 4.980277 6 7 0 5.190664 6.070897 1.648897 7 7 0 4.920577 8.137791 2.530053 8 7 0 4.746968 7.189379 3.478432 9 7 0 1.871669 7.726182 8.747409 10 7 0 -0.083232 9.146488 15.957787 11 6 0 5.184341 7.416446 1.455443 12 6 0 4.907402 5.967386 2.934916 13 6 0 4.400575 7.545361 4.831997 14 6 0 2.895903 7.320696 5.130019 15 6 0 2.005051 8.104295 4.110347 16 6 0 1.190129 7.404355 3.214636 17 6 0 0.436636 8.119885 2.295329 18 6 0 0.420572 9.516187 2.280309 19 6 0 1.255791 10.204680 3.143682 20 6 0 2.039378 9.496827 4.015468 21 6 0 2.543082 7.842905 6.467695 22 6 0 2.190566 7.121444 7.592014 23 6 0 1.758636 5.501787 9.343811 24 6 0 1.636006 6.848023 9.728903 25 6 0 1.270059 7.318639 11.073977 26 6 0 1.098181 6.427680 12.142422 27 6 0 0.750054 6.893395 13.400759 28 6 0 0.569306 8.267894 13.607386 29 6 0 0.741242 9.168281 12.545974 30 6 0 1.088854 8.692089 11.292550 31 6 0 0.209564 8.752347 14.903770 32 1 0 5.385888 7.879295 0.498644 33 1 0 4.810647 5.056548 3.507613 34 1 0 1.164821 6.321802 3.176109 35 1 0 -0.289097 10.016263 1.621074 36 1 0 2.554905 8.920624 6.594260 37 1 0 1.607709 4.618991 9.950434 38 1 0 1.239445 5.361188 12.005359 39 1 0 0.619316 6.199286 14.223532 40 1 0 0.601290 10.231354 12.708777 41 1 0 1.223123 9.380453 10.465851 42 1 0 4.657002 8.593079 4.973088 43 1 0 4.977424 6.929535 5.526189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085765 0.000000 3 F 5.670350 5.442435 0.000000 4 O 2.793837 4.951632 4.245786 0.000000 5 H 2.800230 4.454572 4.580438 0.967054 0.000000 6 N 6.813590 5.702261 5.639779 4.204536 4.794689 7 N 6.495146 5.421626 3.636935 4.009309 4.664223 8 N 5.285702 5.489434 3.725515 2.861570 3.645490 9 N 2.603970 7.645108 4.749792 4.206314 4.260357 10 N 9.347311 14.625018 11.593007 11.721469 11.640610 11 C 7.246710 5.526873 4.882765 4.603123 5.193660 12 C 5.540794 5.652953 4.998797 3.044811 3.761955 13 C 4.250165 5.834648 2.996644 2.351848 3.203815 14 C 3.330100 4.913927 2.859196 1.408292 1.953573 15 C 4.542572 3.621439 2.366358 2.466321 2.531688 16 C 5.049753 2.348154 3.635503 2.791791 2.492327 17 C 6.335816 1.348272 4.095057 4.179062 3.823801 18 C 7.073697 2.374003 3.629512 5.068491 4.831346 19 C 6.733955 3.626918 2.370944 4.895984 4.854122 20 C 5.560417 4.072832 1.373908 3.770885 3.889294 21 C 2.810098 5.815005 2.876803 2.395407 2.692990 22 C 1.772629 6.664220 4.187313 2.866312 2.986222 23 C 1.684211 8.407118 6.606676 4.430142 4.370010 24 C 2.562356 8.545841 6.070986 4.899188 4.877807 25 C 3.992454 9.772777 7.076993 6.358962 6.313866 26 C 4.677838 10.849740 8.430312 7.301904 7.225338 27 C 6.057025 12.026808 9.446907 8.643205 8.558756 28 C 6.763934 12.234194 9.304016 9.137020 9.068238 29 C 6.317805 11.296975 8.101536 8.410524 8.368393 30 C 5.010149 10.039394 6.898074 7.027162 7.000722 31 C 8.187988 13.543683 10.549136 10.561916 10.485747 32 H 8.294206 5.821667 5.458776 5.620458 6.150024 33 H 4.973953 6.040985 5.591516 2.744648 3.457195 34 H 4.757237 2.556329 4.535721 2.447421 1.986500 35 H 8.066273 2.590647 4.541991 6.110905 5.810840 36 H 3.759158 6.100642 2.205692 3.376434 3.654920 37 H 2.417066 9.177102 7.674679 5.201973 5.097147 38 H 4.387298 10.886183 8.813704 7.143351 7.054373 39 H 6.741442 12.883009 10.472005 9.424194 9.324502 40 H 7.153773 11.653409 8.236039 9.044114 9.013557 41 H 4.967275 9.369404 5.960150 6.601829 6.605583 42 H 4.915465 6.233233 2.331394 3.303681 4.067546 43 H 3.886479 6.729459 3.887063 2.530850 3.475169 6 7 8 9 10 6 N 0.000000 7 N 2.263058 0.000000 8 N 2.189763 1.352423 0.000000 9 N 8.009030 6.936913 6.026410 0.000000 10 N 15.556913 14.365222 13.523882 7.604502 0.000000 11 C 1.359400 1.320870 2.082148 8.015141 15.526053 12 C 1.320907 2.207883 1.347002 6.789264 14.304134 13 C 3.595887 2.433171 1.441821 4.664602 12.101708 14 C 4.352716 3.395110 2.484235 3.781399 11.377579 15 C 4.510163 3.316435 2.958800 4.654363 12.075136 16 C 4.498214 3.863007 3.573081 5.583873 12.924564 17 C 5.216992 4.490116 4.565581 6.621454 13.710832 18 C 5.917980 4.713003 5.056406 6.865361 13.691745 19 C 5.899641 4.251967 4.625193 6.158247 12.927259 20 C 5.221901 3.514931 3.597745 5.055153 12.134545 21 C 5.776721 4.609171 3.770928 2.379394 9.932708 22 C 6.739797 5.840322 4.843693 1.342513 8.902646 23 C 8.444785 7.960759 6.795643 2.305733 7.773094 24 C 8.861490 8.017191 6.990207 1.337921 6.858404 25 C 10.283974 9.327160 8.354514 2.437405 5.387395 26 C 11.268973 10.484885 9.431784 3.716249 4.831632 27 C 12.589749 11.709570 10.701192 4.858521 3.508444 28 C 13.007274 11.902007 11.009621 5.060531 2.592705 29 C 12.171171 10.901716 10.108521 4.217418 3.510085 30 C 10.802570 9.579702 8.757875 2.832582 4.831635 31 C 14.411564 13.254440 12.392306 6.458823 1.162767 32 H 2.152091 2.099990 3.124634 8.967457 16.446949 33 H 2.151312 3.234465 2.133981 6.574191 13.988727 34 H 4.313090 4.221482 3.698089 5.788894 13.149440 35 H 6.752367 5.612094 6.066548 7.790894 14.364547 36 H 6.286873 4.767285 4.184583 2.555299 9.730694 37 H 9.157571 8.855456 7.638629 3.342392 7.710110 38 H 11.107300 10.537632 9.399653 4.075187 5.630244 39 H 13.380401 12.609365 11.553137 5.821317 3.491019 40 H 12.676462 11.253696 10.565961 4.856150 3.493074 41 H 10.219257 8.842639 8.126642 2.471896 5.650014 42 H 4.206713 2.499035 2.052429 4.770229 11.976631 43 H 3.976949 3.231090 2.077002 4.544955 11.804378 11 12 13 14 15 11 C 0.000000 12 C 2.089333 0.000000 13 C 3.468721 2.519085 0.000000 14 C 4.329969 3.270482 1.550268 0.000000 15 C 4.198755 3.790997 2.563537 1.564409 0.000000 16 C 4.364475 3.995152 3.597597 2.566195 1.398682 17 C 4.872467 5.003006 4.741052 3.836947 2.398845 18 C 5.270941 5.757964 5.122079 4.366725 2.802330 19 C 5.104694 5.597544 4.451073 3.866893 2.430524 20 C 4.557686 4.674410 3.170204 2.590638 1.396183 21 C 5.681618 4.646300 2.492854 1.478702 2.432055 22 C 6.834268 5.513765 3.561114 2.568778 3.622487 23 C 8.810660 7.155798 5.613600 4.728409 5.850035 24 C 9.020196 7.591825 5.666464 4.791711 5.769106 25 C 10.384958 9.016676 6.986690 6.162305 7.046247 26 C 11.484158 9.974978 8.099218 7.294044 8.255160 27 C 12.752532 11.299332 9.336758 8.555255 9.452674 28 C 13.026635 11.747894 9.602506 8.841718 9.606345 29 C 12.075178 10.953312 8.690801 7.940561 8.595875 30 C 10.731679 9.584120 7.349913 6.566805 7.264224 31 C 14.401060 13.155955 10.975518 10.236808 10.960917 32 H 1.081811 3.133651 4.456490 5.287882 4.952281 33 H 3.149630 1.080264 2.848919 3.380061 4.186098 34 H 4.507270 3.767055 3.835253 2.795031 2.180841 35 H 6.061766 6.717379 6.197451 5.451880 3.887829 36 H 5.965226 5.258008 2.898865 2.195461 2.671808 37 H 9.632389 7.869157 6.523966 5.674069 6.812624 38 H 11.449324 9.802771 8.137597 7.338517 8.392973 39 H 13.614148 12.077843 10.213264 9.440995 10.383921 40 H 12.472594 11.500104 9.148377 8.436513 8.968162 41 H 10.036734 9.051957 6.723398 5.959186 6.529351 42 H 3.746515 3.333333 1.087831 2.178315 2.831268 43 H 4.104981 2.765019 1.092657 2.154690 3.495665 16 17 18 19 20 16 C 0.000000 17 C 1.387393 0.000000 18 C 2.434136 1.396475 0.000000 19 C 2.801993 2.395222 1.384567 0.000000 20 C 2.396038 2.724633 2.373117 1.369334 0.000000 21 C 3.550380 4.682143 4.983886 4.275998 3.000433 22 C 4.499150 5.668159 6.089490 5.492523 4.296160 23 C 6.442806 7.634345 8.234008 7.798183 6.665614 24 C 6.553166 7.636370 8.004869 7.401138 6.310485 25 C 7.860214 8.854448 9.103814 8.439136 7.426904 26 C 8.981520 10.013313 10.356606 9.760527 8.738015 27 C 10.208421 11.177347 11.430311 10.790181 9.824659 28 C 10.447027 11.313803 11.396623 10.663559 9.781425 29 C 9.507197 10.308619 10.276562 9.473224 8.634966 30 C 8.180538 9.038959 9.074482 8.289743 7.382887 31 C 11.807389 12.626335 12.648309 11.895525 11.066056 32 H 5.020615 5.270774 5.523415 5.427830 5.116990 33 H 4.325065 5.475914 6.377101 6.266794 5.258700 34 H 1.083534 2.130523 3.400067 3.884078 3.398552 35 H 3.398472 2.139522 1.090090 2.177273 3.380049 36 H 3.947600 4.858915 4.849768 3.904227 2.692201 37 H 7.300932 8.498724 9.177290 8.812244 7.694378 38 H 9.025175 10.126184 10.607128 10.098961 9.032263 39 H 11.089355 12.083215 12.396850 11.798786 10.821041 40 H 9.923577 10.626632 10.454524 9.587499 8.842017 41 H 7.515729 8.304518 8.225911 7.368486 6.502866 42 H 4.065025 5.020537 5.103972 4.184760 2.930145 43 H 4.462324 5.698609 6.163717 5.500315 4.183943 21 22 23 24 25 21 C 0.000000 22 C 1.381617 0.000000 23 C 3.790545 2.424592 0.000000 24 C 3.528180 2.224543 1.405591 0.000000 25 C 4.807627 3.606977 2.555999 1.471264 0.000000 26 C 6.024378 4.730838 3.020877 2.508190 1.401758 27 C 7.223843 5.989040 4.405977 3.777499 2.421808 28 C 7.419676 6.334629 5.219570 4.265736 2.794691 29 C 6.476784 5.552639 4.973139 3.757670 2.422313 30 C 5.110295 4.168292 3.797922 2.478900 1.402489 31 C 8.799986 7.748935 6.624115 5.695650 4.224628 32 H 6.611538 7.816669 9.851217 10.016128 11.361868 33 H 4.654859 5.273608 6.601077 7.210560 8.654633 34 H 3.879161 4.603455 6.250247 6.590753 7.961223 35 H 6.019506 7.083843 9.176839 8.915192 9.953166 36 H 1.085190 2.089331 4.458982 3.868596 4.927986 37 H 4.837150 3.487713 1.081712 2.240193 2.943545 38 H 6.206780 4.845694 2.715357 2.747761 2.167954 39 H 8.158147 6.877226 5.059271 4.653623 3.405307 40 H 6.958905 6.195047 5.918720 4.625712 3.406425 41 H 4.482366 3.781271 4.073057 2.669600 2.150139 42 H 2.695416 3.886874 6.087679 5.898256 7.093407 43 H 2.765267 3.474340 5.193583 5.369779 6.683854 26 27 28 29 30 26 C 0.000000 27 C 1.386180 0.000000 28 C 2.410853 1.401646 0.000000 29 C 2.793055 2.430194 1.402446 0.000000 30 C 2.418660 2.791887 2.410049 1.385159 0.000000 31 C 3.717360 2.450892 1.429938 2.452526 3.717216 32 H 12.492765 13.745091 13.971026 12.975838 11.646181 33 H 9.498543 10.850657 11.415214 10.731186 9.363447 34 H 8.967185 10.249011 10.627956 9.801848 8.455805 35 H 11.202733 12.230827 12.143530 11.006094 9.858480 36 H 6.254512 7.327727 7.317964 6.226845 4.927013 37 H 2.887176 4.220572 5.269352 5.308826 4.319793 38 H 1.084503 2.129390 3.385928 3.877425 3.409644 39 H 2.147672 1.084359 2.158999 3.412331 3.876234 40 H 3.877576 3.412175 2.159559 1.084535 2.147733 41 H 3.397848 3.875943 3.396249 2.145725 1.084114 42 H 8.291774 9.443454 9.558562 8.544743 7.257898 43 H 7.686021 8.937607 9.302067 8.499094 7.174851 31 32 33 34 35 31 C 0.000000 32 H 15.331803 0.000000 33 H 12.833599 4.165657 0.000000 34 H 12.014911 5.235648 3.873346 0.000000 35 H 13.352009 6.167004 7.359700 4.263924 0.000000 36 H 8.635791 6.801130 5.435700 4.513310 5.832783 37 H 6.601135 10.688337 7.208343 6.999086 10.104784 38 H 4.578362 12.487528 9.222688 8.881667 11.482140 39 H 2.673713 14.625840 11.563045 11.061561 13.199109 40 H 2.675612 13.323360 11.364802 10.318620 11.125476 41 H 4.595317 10.905380 8.943353 7.905636 8.995618 42 H 10.882257 4.589271 3.831223 4.536867 6.142096 43 H 10.676805 5.132747 2.758721 4.519752 7.246658 36 37 38 39 40 36 H 0.000000 37 H 5.537611 0.000000 38 H 6.609086 2.215670 0.000000 39 H 8.328144 4.661933 2.450971 0.000000 40 H 6.551484 6.334032 4.961910 4.307247 0.000000 41 H 4.119988 4.804694 4.304049 4.960300 2.478190 42 H 2.674752 7.061554 8.460358 10.373229 8.886711 43 H 3.312674 6.022254 7.642765 9.755519 9.035604 41 42 43 41 H 0.000000 42 H 6.525483 0.000000 43 H 6.670985 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): 0.3149878 0.0583545 0.0551886 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5647147404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.003528 -0.002059 0.001226 Rot= 1.000000 0.000036 -0.000009 -0.000131 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2623 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3236. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3266 1803. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642201 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011666 -0.000011179 -0.000015667 2 9 -0.000000663 0.000007744 0.000014046 3 9 0.000008924 0.000018976 0.000011395 4 8 -0.000017157 0.000002768 -0.000014260 5 1 0.000011263 -0.000001732 0.000011308 6 7 -0.000006720 -0.000009992 0.000020616 7 7 0.000004947 0.000009340 0.000008684 8 7 -0.000015703 0.000009814 0.000007621 9 7 -0.000003957 -0.000009309 -0.000013808 10 7 0.000001138 0.000002602 0.000010580 11 6 -0.000003855 -0.000012594 0.000006049 12 6 0.000011736 -0.000009432 -0.000037261 13 6 0.000017975 -0.000000793 -0.000015434 14 6 0.000047597 -0.000011400 0.000006260 15 6 -0.000030343 0.000024121 -0.000026432 16 6 -0.000011121 -0.000007116 0.000002260 17 6 0.000006867 -0.000033817 -0.000007682 18 6 -0.000000947 0.000040905 0.000003322 19 6 0.000012585 -0.000022782 0.000005063 20 6 -0.000030770 -0.000004209 -0.000013575 21 6 -0.000016697 0.000012601 0.000013098 22 6 -0.000010891 0.000021650 0.000001706 23 6 -0.000011062 0.000014424 0.000033834 24 6 0.000012212 -0.000023426 -0.000023612 25 6 0.000000062 -0.000012558 0.000009110 26 6 -0.000004808 -0.000001599 0.000011726 27 6 0.000004994 -0.000018871 -0.000002927 28 6 -0.000003341 0.000012413 0.000019359 29 6 0.000004858 0.000000829 -0.000013560 30 6 0.000000717 0.000021028 0.000013870 31 6 0.000007900 -0.000008770 -0.000024327 32 1 -0.000004358 0.000000677 0.000005028 33 1 -0.000000287 0.000002931 -0.000005657 34 1 0.000007702 0.000005881 0.000005671 35 1 0.000004708 -0.000001665 0.000003743 36 1 0.000004814 -0.000006589 -0.000006399 37 1 0.000003468 0.000004718 -0.000002454 38 1 -0.000002364 0.000006532 0.000002652 39 1 0.000001964 0.000001675 -0.000001966 40 1 0.000002984 -0.000001179 -0.000000473 41 1 0.000001215 -0.000003770 0.000002516 42 1 -0.000007084 -0.000011157 -0.000000985 43 1 -0.000010166 0.000002309 -0.000003038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047597 RMS 0.000013435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030451 RMS 0.000007548 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= -9.65D-08 DEPred=-8.34D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.54D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00275 0.00844 0.01038 0.01172 Eigenvalues --- 0.01194 0.01478 0.01553 0.01714 0.01779 Eigenvalues --- 0.01789 0.01836 0.02014 0.02049 0.02063 Eigenvalues --- 0.02065 0.02091 0.02127 0.02133 0.02155 Eigenvalues --- 0.02169 0.02171 0.02195 0.02200 0.02206 Eigenvalues --- 0.02250 0.02292 0.02300 0.02366 0.02454 Eigenvalues --- 0.02473 0.02516 0.02548 0.03602 0.04525 Eigenvalues --- 0.05509 0.06355 0.06557 0.06916 0.07409 Eigenvalues --- 0.08197 0.08449 0.09474 0.11912 0.12897 Eigenvalues --- 0.15800 0.15904 0.15971 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16011 0.16060 0.16234 Eigenvalues --- 0.16597 0.17743 0.20576 0.22025 0.22041 Eigenvalues --- 0.22509 0.22990 0.23446 0.23578 0.23764 Eigenvalues --- 0.23861 0.24025 0.24615 0.24895 0.24962 Eigenvalues --- 0.25000 0.25072 0.25331 0.25842 0.26675 Eigenvalues --- 0.27479 0.28018 0.31032 0.32638 0.34269 Eigenvalues --- 0.34482 0.34540 0.34956 0.35188 0.35318 Eigenvalues --- 0.35358 0.35383 0.35442 0.35521 0.35729 Eigenvalues --- 0.35800 0.35877 0.36276 0.36847 0.38574 Eigenvalues --- 0.39972 0.41128 0.41502 0.41838 0.42358 Eigenvalues --- 0.43298 0.44399 0.44880 0.45401 0.46263 Eigenvalues --- 0.46541 0.46645 0.46915 0.47260 0.48677 Eigenvalues --- 0.49011 0.49688 0.51479 0.52075 0.53400 Eigenvalues --- 0.53798 0.54195 0.55243 0.56763 0.59243 Eigenvalues --- 0.61687 0.67942 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.13860760D-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: 1.40399 0.60170 -0.92709 -0.07860 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00205940 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000257 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 3.34978 0.00001 -0.00012 0.00005 -0.00007 3.34971 R2 3.18270 0.00002 -0.00001 0.00008 0.00007 3.18276 R3 2.54787 -0.00001 0.00003 -0.00004 -0.00000 2.54786 R4 2.59631 0.00002 -0.00006 -0.00002 -0.00008 2.59623 R5 1.82747 -0.00001 0.00004 -0.00003 0.00002 1.82748 R6 2.66129 -0.00000 -0.00011 0.00002 -0.00009 2.66120 R7 2.56889 -0.00000 -0.00003 0.00000 -0.00002 2.56887 R8 2.49615 -0.00003 0.00004 -0.00003 0.00000 2.49616 R9 2.55571 -0.00001 -0.00001 -0.00000 -0.00001 2.55570 R10 2.49608 0.00000 0.00001 0.00000 0.00001 2.49610 R11 2.54546 0.00002 -0.00002 0.00003 0.00000 2.54547 R12 2.72465 -0.00001 0.00002 -0.00001 0.00001 2.72466 R13 2.53698 -0.00001 0.00002 -0.00003 -0.00001 2.53697 R14 2.52830 0.00001 -0.00002 0.00005 0.00002 2.52833 R15 2.19731 0.00001 -0.00001 0.00001 -0.00000 2.19731 R16 2.04433 -0.00001 0.00001 -0.00001 -0.00000 2.04433 R17 2.04140 -0.00001 0.00001 -0.00001 -0.00000 2.04140 R18 2.92958 -0.00000 -0.00000 -0.00001 -0.00002 2.92957 R19 2.05570 -0.00001 0.00003 -0.00003 -0.00001 2.05570 R20 2.06482 -0.00001 0.00003 -0.00002 0.00001 2.06483 R21 2.95630 0.00003 0.00004 0.00012 0.00016 2.95646 R22 2.79434 0.00001 -0.00006 0.00001 -0.00005 2.79430 R23 2.64313 -0.00001 0.00006 -0.00004 0.00002 2.64315 R24 2.63840 0.00000 -0.00002 0.00001 -0.00001 2.63839 R25 2.62179 -0.00001 0.00000 -0.00001 -0.00001 2.62178 R26 2.04758 -0.00001 0.00002 -0.00001 0.00000 2.04758 R27 2.63896 0.00003 -0.00006 0.00008 0.00001 2.63897 R28 2.61645 -0.00001 0.00001 -0.00006 -0.00004 2.61641 R29 2.05997 -0.00001 0.00002 -0.00002 -0.00000 2.05997 R30 2.58767 -0.00002 0.00009 -0.00007 0.00002 2.58768 R31 2.61088 0.00000 0.00001 0.00003 0.00004 2.61092 R32 2.05071 -0.00001 0.00002 -0.00002 -0.00000 2.05071 R33 2.65618 -0.00002 0.00007 -0.00008 -0.00001 2.65617 R34 2.04414 -0.00001 0.00002 -0.00002 0.00000 2.04414 R35 2.78029 0.00002 -0.00003 0.00005 0.00003 2.78031 R36 2.64894 0.00001 -0.00001 0.00002 0.00001 2.64895 R37 2.65032 0.00001 -0.00001 0.00002 0.00001 2.65033 R38 2.61950 -0.00001 -0.00000 -0.00001 -0.00002 2.61949 R39 2.04941 -0.00001 0.00001 -0.00002 -0.00001 2.04940 R40 2.64873 0.00001 -0.00002 0.00002 -0.00000 2.64873 R41 2.04914 -0.00000 0.00002 -0.00001 0.00001 2.04915 R42 2.65024 0.00001 -0.00002 0.00001 -0.00001 2.65023 R43 2.70219 -0.00002 0.00005 -0.00004 0.00001 2.70220 R44 2.61757 -0.00001 0.00002 -0.00002 -0.00000 2.61757 R45 2.04947 -0.00000 0.00001 -0.00001 0.00000 2.04948 R46 2.04868 -0.00000 0.00000 -0.00001 -0.00000 2.04867 A1 1.55403 0.00000 0.00002 0.00000 0.00002 1.55405 A2 1.90676 0.00001 -0.00001 0.00003 0.00002 1.90677 A3 1.78761 -0.00001 -0.00001 -0.00000 -0.00001 1.78760 A4 1.78561 -0.00001 -0.00003 0.00001 -0.00002 1.78559 A5 1.91553 -0.00000 0.00003 -0.00002 0.00001 1.91554 A6 2.11299 -0.00001 0.00002 -0.00002 0.00000 2.11300 A7 2.25415 0.00001 -0.00006 0.00005 -0.00001 2.25414 A8 1.95792 0.00001 -0.00000 0.00002 0.00002 1.95794 A9 2.01053 0.00001 0.00002 -0.00000 0.00002 2.01056 A10 2.15135 -0.00000 -0.00002 0.00002 -0.00001 2.15134 A11 2.12128 -0.00001 -0.00000 -0.00002 -0.00002 2.12126 A12 1.92548 0.00001 -0.00002 0.00002 0.00000 1.92548 A13 2.21608 -0.00001 -0.00003 -0.00001 -0.00004 2.21604 A14 2.14163 -0.00000 0.00005 -0.00001 0.00004 2.14167 A15 1.95829 0.00001 -0.00003 0.00004 0.00001 1.95830 A16 1.87855 0.00000 0.00000 0.00001 0.00001 1.87857 A17 1.90758 0.00000 -0.00006 0.00004 -0.00003 1.90755 A18 1.92137 -0.00000 0.00002 -0.00002 0.00000 1.92137 A19 1.88451 -0.00001 0.00005 -0.00006 -0.00001 1.88450 A20 1.91344 0.00000 0.00002 -0.00001 0.00001 1.91345 A21 1.83602 -0.00001 0.00011 -0.00005 0.00006 1.83608 A22 1.95512 0.00000 0.00007 -0.00009 -0.00002 1.95510 A23 1.95682 -0.00000 0.00010 -0.00004 0.00007 1.95689 A24 1.93351 0.00001 -0.00007 0.00007 0.00001 1.93351 A25 1.93297 0.00001 -0.00003 0.00014 0.00012 1.93309 A26 1.85133 -0.00001 -0.00018 -0.00003 -0.00022 1.85111 A27 2.09270 -0.00002 0.00004 -0.00011 -0.00007 2.09262 A28 2.12925 0.00001 -0.00003 0.00006 0.00002 2.12927 A29 2.06000 0.00001 -0.00000 0.00005 0.00005 2.06005 A30 2.07450 -0.00000 -0.00004 0.00002 -0.00002 2.07448 A31 2.13691 -0.00001 0.00017 -0.00010 0.00007 2.13698 A32 2.07034 0.00001 -0.00013 0.00007 -0.00006 2.07028 A33 2.06396 0.00000 -0.00001 0.00001 -0.00000 2.06396 A34 2.08983 0.00000 -0.00003 0.00002 -0.00001 2.08981 A35 2.12827 -0.00000 0.00004 -0.00003 0.00001 2.12828 A36 2.07551 -0.00000 0.00003 -0.00007 -0.00004 2.07547 A37 2.06313 0.00000 0.00002 0.00003 0.00005 2.06318 A38 2.14326 0.00000 -0.00005 0.00003 -0.00002 2.14324 A39 2.07732 0.00001 -0.00006 0.00015 0.00009 2.07741 A40 2.04818 0.00001 -0.00003 0.00011 0.00008 2.04826 A41 2.08746 -0.00001 0.00000 0.00001 0.00001 2.08747 A42 2.14692 -0.00000 0.00002 -0.00012 -0.00009 2.14682 A43 2.23018 -0.00001 0.00003 -0.00001 0.00002 2.23019 A44 2.04163 -0.00000 0.00004 -0.00002 0.00002 2.04165 A45 2.01137 0.00001 -0.00007 0.00003 -0.00004 2.01133 A46 1.96684 -0.00001 0.00003 -0.00003 -0.00000 1.96684 A47 2.19068 -0.00000 0.00004 -0.00002 0.00002 2.19071 A48 2.12438 0.00001 -0.00006 0.00004 -0.00002 2.12436 A49 1.95017 -0.00000 -0.00002 -0.00001 -0.00003 1.95014 A50 2.09875 0.00000 -0.00006 0.00001 -0.00005 2.09869 A51 2.23424 0.00000 0.00008 0.00001 0.00009 2.23433 A52 1.99577 0.00000 -0.00002 0.00002 -0.00001 1.99576 A53 2.09964 0.00000 -0.00006 0.00000 -0.00006 2.09958 A54 2.18773 -0.00001 0.00009 -0.00002 0.00007 2.18780 A55 2.12237 0.00001 0.00002 0.00002 0.00004 2.12241 A56 2.08044 -0.00000 0.00000 -0.00001 -0.00001 2.08043 A57 2.08038 -0.00000 -0.00002 -0.00001 -0.00004 2.08034 A58 2.10502 0.00000 0.00001 0.00001 0.00002 2.10504 A59 2.10917 0.00000 0.00002 -0.00000 0.00002 2.10919 A60 2.06898 -0.00000 -0.00003 -0.00001 -0.00004 2.06894 A61 2.08940 -0.00000 0.00002 -0.00001 0.00001 2.08941 A62 2.09903 0.00000 -0.00001 0.00001 0.00000 2.09903 A63 2.09475 0.00000 -0.00001 0.00000 -0.00001 2.09475 A64 2.09694 0.00000 -0.00002 0.00000 -0.00002 2.09692 A65 2.09246 -0.00000 0.00002 -0.00001 0.00001 2.09247 A66 2.09379 0.00000 0.00000 0.00001 0.00001 2.09380 A67 2.08852 0.00000 0.00001 -0.00000 0.00001 2.08854 A68 2.09425 0.00000 -0.00002 0.00001 -0.00001 2.09424 A69 2.10041 -0.00000 0.00000 -0.00001 -0.00001 2.10040 A70 2.10611 0.00000 0.00000 0.00001 0.00001 2.10612 A71 2.07941 -0.00000 0.00001 -0.00002 -0.00000 2.07941 A72 2.09766 0.00000 -0.00002 0.00001 -0.00001 2.09765 A73 3.14180 -0.00000 0.00003 -0.00005 -0.00001 3.14179 A74 3.14130 0.00000 -0.00024 0.00024 -0.00000 3.14130 D1 -0.00670 0.00000 0.00009 -0.00002 0.00007 -0.00664 D2 3.08093 -0.00000 0.00027 -0.00016 0.00011 3.08104 D3 0.00133 -0.00000 -0.00001 0.00001 0.00001 0.00134 D4 3.13512 0.00000 0.00018 0.00004 0.00022 3.13534 D5 -2.88303 -0.00001 0.00066 -0.00042 0.00024 -2.88279 D6 -0.78116 0.00000 0.00069 -0.00041 0.00027 -0.78089 D7 1.29800 -0.00002 0.00057 -0.00054 0.00003 1.29803 D8 0.00217 0.00000 -0.00011 0.00012 0.00001 0.00217 D9 3.13621 0.00000 -0.00002 0.00002 -0.00001 3.13620 D10 -0.00452 0.00000 0.00006 -0.00004 0.00002 -0.00450 D11 3.13885 0.00000 -0.00001 0.00000 -0.00001 3.13884 D12 -0.00383 0.00000 -0.00006 0.00010 0.00004 -0.00378 D13 -3.11410 0.00000 0.00007 0.00000 0.00007 -3.11403 D14 0.00101 -0.00000 0.00011 -0.00014 -0.00003 0.00098 D15 -3.13317 -0.00000 0.00002 -0.00004 -0.00002 -3.13319 D16 0.00554 -0.00000 -0.00000 -0.00004 -0.00004 0.00550 D17 -3.13774 -0.00000 0.00007 -0.00008 -0.00001 -3.13775 D18 3.11254 -0.00000 -0.00014 0.00007 -0.00007 3.11247 D19 -0.03074 0.00000 -0.00007 0.00003 -0.00004 -0.03078 D20 1.78172 0.00000 -0.00007 0.00011 0.00005 1.78176 D21 -0.33470 0.00000 -0.00008 0.00011 0.00003 -0.33467 D22 -2.41164 -0.00000 -0.00007 0.00009 0.00002 -2.41162 D23 -1.32186 0.00000 0.00008 -0.00001 0.00008 -1.32178 D24 2.84491 0.00000 0.00007 -0.00001 0.00006 2.84497 D25 0.76797 -0.00000 0.00008 -0.00003 0.00005 0.76802 D26 0.01041 -0.00000 -0.00015 0.00003 -0.00013 0.01028 D27 -3.07956 0.00000 -0.00033 0.00016 -0.00017 -3.07973 D28 -0.00954 -0.00000 0.00015 -0.00002 0.00013 -0.00941 D29 -3.14113 0.00000 0.00004 -0.00001 0.00003 -3.14110 D30 1.14069 -0.00000 -0.00006 -0.00010 -0.00016 1.14053 D31 -0.97537 -0.00000 -0.00017 -0.00001 -0.00017 -0.97554 D32 -3.02469 -0.00000 0.00012 -0.00010 0.00002 -3.02467 D33 -3.05086 0.00000 -0.00006 -0.00008 -0.00014 -3.05099 D34 1.11627 0.00000 -0.00017 0.00002 -0.00015 1.11612 D35 -0.93305 0.00000 0.00012 -0.00007 0.00004 -0.93301 D36 -0.96254 -0.00000 0.00001 -0.00013 -0.00013 -0.96267 D37 -3.07860 -0.00000 -0.00010 -0.00004 -0.00014 -3.07874 D38 1.15526 -0.00000 0.00018 -0.00013 0.00005 1.15531 D39 -0.04318 -0.00000 0.00008 -0.00003 0.00005 -0.04313 D40 -3.13026 -0.00000 0.00011 -0.00013 -0.00002 -3.13027 D41 2.00102 -0.00001 0.00021 -0.00010 0.00011 2.00113 D42 -1.08606 -0.00001 0.00025 -0.00020 0.00004 -1.08601 D43 -2.18346 0.00001 0.00003 0.00009 0.00013 -2.18333 D44 1.01265 0.00001 0.00007 -0.00001 0.00006 1.01271 D45 0.11076 0.00000 -0.00075 0.00017 -0.00058 0.11018 D46 -3.02646 0.00000 -0.00048 0.00017 -0.00032 -3.02678 D47 -1.93417 0.00001 -0.00094 0.00017 -0.00077 -1.93494 D48 1.21179 0.00001 -0.00067 0.00017 -0.00050 1.21129 D49 2.24996 -0.00001 -0.00073 0.00002 -0.00071 2.24925 D50 -0.88727 -0.00001 -0.00046 0.00002 -0.00045 -0.88771 D51 -3.11121 0.00000 -0.00005 0.00004 -0.00001 -3.11122 D52 -0.02798 0.00000 -0.00013 -0.00000 -0.00013 -0.02811 D53 -0.02199 0.00000 -0.00008 0.00014 0.00005 -0.02194 D54 3.06124 0.00000 -0.00016 0.00010 -0.00006 3.06117 D55 0.05426 -0.00000 0.00015 -0.00008 0.00006 0.05433 D56 -3.12558 -0.00000 0.00013 -0.00007 0.00005 -3.12553 D57 -3.03379 -0.00000 0.00018 -0.00018 -0.00000 -3.03379 D58 0.06955 -0.00000 0.00016 -0.00017 -0.00001 0.06954 D59 3.13920 0.00000 -0.00009 0.00011 0.00002 3.13922 D60 -0.05347 0.00000 -0.00003 -0.00005 -0.00008 -0.05354 D61 0.05372 0.00001 -0.00003 0.00016 0.00013 0.05385 D62 -3.13894 0.00000 0.00003 -0.00000 0.00003 -3.13891 D63 -3.10946 -0.00001 0.00014 -0.00019 -0.00005 -3.10951 D64 0.08512 -0.00000 0.00017 -0.00011 0.00006 0.08518 D65 0.08395 -0.00000 0.00008 -0.00003 0.00005 0.08400 D66 -3.00466 -0.00000 0.00011 0.00005 0.00016 -3.00450 D67 -0.03679 -0.00000 -0.00000 0.00001 0.00000 -0.03678 D68 3.04926 -0.00000 -0.00004 -0.00008 -0.00011 3.04914 D69 3.06283 0.00000 -0.00013 0.00011 -0.00003 3.06281 D70 -0.03968 0.00000 -0.00011 0.00009 -0.00002 -0.03970 D71 0.07668 0.00001 0.00030 0.00019 0.00049 0.07718 D72 -3.12344 0.00000 0.00050 0.00004 0.00054 -3.12290 D73 -3.06921 0.00001 0.00003 0.00020 0.00023 -3.06898 D74 0.01385 0.00000 0.00023 0.00004 0.00028 0.01413 D75 0.00433 0.00000 -0.00008 -0.00000 -0.00008 0.00425 D76 3.13534 0.00000 0.00003 -0.00000 0.00003 3.13536 D77 -3.12871 -0.00000 -0.00028 -0.00003 -0.00032 -3.12902 D78 0.00230 -0.00000 -0.00017 -0.00003 -0.00021 0.00209 D79 -3.07162 -0.00001 -0.00272 -0.00013 -0.00285 -3.07448 D80 0.06990 -0.00001 -0.00260 -0.00015 -0.00275 0.06714 D81 0.08114 -0.00001 -0.00284 -0.00013 -0.00297 0.07817 D82 -3.06053 -0.00001 -0.00272 -0.00015 -0.00287 -3.06340 D83 -3.13884 -0.00000 0.00003 -0.00002 0.00002 -3.13883 D84 0.00863 -0.00000 -0.00017 -0.00002 -0.00019 0.00844 D85 0.00282 -0.00000 -0.00008 0.00000 -0.00008 0.00274 D86 -3.13289 -0.00000 -0.00029 -0.00000 -0.00029 -3.13318 D87 3.13910 0.00000 -0.00004 0.00002 -0.00002 3.13908 D88 -0.00114 0.00000 -0.00005 0.00001 -0.00004 -0.00118 D89 -0.00256 0.00000 0.00008 -0.00000 0.00008 -0.00249 D90 3.14038 0.00000 0.00006 -0.00001 0.00006 3.14044 D91 -0.00099 0.00000 0.00004 0.00000 0.00004 -0.00096 D92 -3.14072 -0.00000 -0.00003 -0.00000 -0.00003 -3.14075 D93 3.13485 0.00000 0.00024 0.00000 0.00024 3.13509 D94 -0.00487 0.00000 0.00017 -0.00000 0.00017 -0.00470 D95 -0.00113 0.00000 0.00002 -0.00000 0.00001 -0.00112 D96 3.14109 -0.00000 -0.00002 -0.00000 -0.00003 3.14106 D97 3.13860 0.00000 0.00008 0.00000 0.00008 3.13868 D98 -0.00237 0.00000 0.00004 0.00000 0.00004 -0.00233 D99 0.00139 -0.00000 -0.00002 0.00000 -0.00002 0.00137 D100 -3.14101 0.00000 -0.00000 0.00001 0.00000 -3.14100 D101 -3.14083 -0.00000 0.00002 0.00000 0.00002 -3.14081 D102 -0.00004 0.00000 0.00004 0.00001 0.00004 0.00000 D103 0.00048 -0.00000 -0.00003 -0.00000 -0.00003 0.00045 D104 3.14070 0.00000 -0.00001 0.00000 -0.00001 3.14070 D105 -3.14031 -0.00000 -0.00005 -0.00000 -0.00005 -3.14036 D106 -0.00008 -0.00000 -0.00003 0.00000 -0.00003 -0.00011 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.012626 0.000006 NO RMS Displacement 0.002059 0.000004 NO Predicted change in Energy=-5.241120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185277 5.353395 7.721163 2 9 0 -0.343534 7.431511 1.437662 3 9 0 2.939508 10.161927 4.812059 4 8 0 2.706471 5.928430 5.037139 5 1 0 1.759793 5.739183 4.980610 6 7 0 5.190555 6.071537 1.648071 7 7 0 4.920102 8.138409 2.529195 8 7 0 4.747286 7.190006 3.477719 9 7 0 1.872402 7.726017 8.747431 10 7 0 -0.084728 9.147033 15.957031 11 6 0 5.183616 7.417056 1.454521 12 6 0 4.907954 5.968028 2.934237 13 6 0 4.401324 7.545951 4.831409 14 6 0 2.896894 7.320640 5.130120 15 6 0 2.005181 8.103989 4.110880 16 6 0 1.190050 7.403690 3.215622 17 6 0 0.435789 8.118911 2.296713 18 6 0 0.419097 9.515212 2.281728 19 6 0 1.254485 10.204001 3.144662 20 6 0 2.038896 9.496534 4.016036 21 6 0 2.544273 7.842771 6.467852 22 6 0 2.191682 7.121273 7.592151 23 6 0 1.759538 5.501645 9.343954 24 6 0 1.636523 6.847878 9.728910 25 6 0 1.270115 7.318613 11.073830 26 6 0 1.094671 6.427493 12.141568 27 6 0 0.746163 6.893349 13.399738 28 6 0 0.568566 8.268171 13.606940 29 6 0 0.744019 9.168716 12.546244 30 6 0 1.091989 8.692381 11.292974 31 6 0 0.208407 8.752781 14.903153 32 1 0 5.384529 7.879905 0.497589 33 1 0 4.811825 5.057180 3.507022 34 1 0 1.165182 6.321128 3.177014 35 1 0 -0.291207 10.015035 1.622988 36 1 0 2.556065 8.920482 6.594479 37 1 0 1.608822 4.618811 9.950575 38 1 0 1.233228 5.360709 12.004056 39 1 0 0.612634 6.199088 14.221939 40 1 0 0.606506 10.232043 12.709482 41 1 0 1.228953 9.380888 10.466841 42 1 0 4.657349 8.593790 4.972315 43 1 0 4.978752 6.930413 5.525381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084902 0.000000 3 F 5.670426 5.442435 0.000000 4 O 2.793974 4.951568 4.245876 0.000000 5 H 2.800090 4.454260 4.580480 0.967063 0.000000 6 N 6.813947 5.702626 5.639975 4.204394 4.794413 7 N 6.495545 5.421902 3.637148 4.009233 4.664040 8 N 5.286194 5.489682 3.725699 2.861519 3.645365 9 N 2.603930 7.643941 4.749687 4.206335 4.260180 10 N 9.347413 14.622656 11.592516 11.721529 11.640340 11 C 7.247037 5.527195 4.882970 4.602978 5.193374 12 C 5.541246 5.653286 4.998977 3.044715 3.761772 13 C 4.250747 5.834749 2.996766 2.351856 3.203804 14 C 3.330158 4.913951 2.859352 1.408245 1.953550 15 C 4.542285 3.621434 2.366374 2.466338 2.531591 16 C 5.049167 2.348148 3.635531 2.791747 2.492062 17 C 6.335096 1.348270 4.095057 4.179012 3.823531 18 C 7.073017 2.373997 3.629503 5.068469 4.831130 19 C 6.733432 3.626874 2.370925 4.895941 4.853930 20 C 5.560126 4.072875 1.373864 3.770899 3.889214 21 C 2.810100 5.814755 2.876864 2.395402 2.693024 22 C 1.772591 6.663431 4.187330 2.866352 2.986110 23 C 1.684245 8.405757 6.606711 4.430292 4.369805 24 C 2.562354 8.544357 6.070924 4.899274 4.877577 25 C 3.992491 9.770995 7.076800 6.359039 6.313614 26 C 4.677936 10.846662 8.430369 7.302046 7.224644 27 C 6.057122 12.023657 9.446831 8.643318 8.558111 28 C 6.764025 12.232058 9.303634 9.137095 9.067986 29 C 6.317856 11.296072 8.100880 8.410549 8.368531 30 C 5.010184 10.038810 6.897475 7.027194 7.000949 31 C 8.188090 13.541412 10.548686 10.561984 10.485487 32 H 8.294486 5.821984 5.458974 5.620299 6.149706 33 H 4.974483 6.041310 5.591702 2.744604 3.457093 34 H 4.756721 2.556270 4.535784 2.447418 1.986248 35 H 8.065457 2.590691 4.541946 6.110879 5.810605 36 H 3.759124 6.100612 2.205728 3.376434 3.655036 37 H 2.417062 9.175656 7.674712 5.202094 5.096919 38 H 4.387439 10.882236 8.814074 7.143576 7.053319 39 H 6.741550 12.879086 10.472072 9.424328 9.323607 40 H 7.153814 11.653304 8.235115 9.044102 9.013952 41 H 4.967293 9.370104 5.959243 6.601832 6.606249 42 H 4.916042 6.233258 2.331462 3.303676 4.067516 43 H 3.887409 6.729582 3.887161 2.530931 3.475270 6 7 8 9 10 6 N 0.000000 7 N 2.263070 0.000000 8 N 2.189766 1.352417 0.000000 9 N 8.009267 6.937218 6.026784 0.000000 10 N 15.557430 14.365668 13.524479 7.604471 0.000000 11 C 1.359387 1.320877 2.082131 8.015369 15.526464 12 C 1.320909 2.207885 1.347003 6.789574 14.304758 13 C 3.595890 2.433171 1.441826 4.665094 12.102380 14 C 4.352677 3.395133 2.484239 3.781383 11.377512 15 C 4.510309 3.316576 2.958952 4.653827 12.074227 16 C 4.498431 3.863196 3.573273 5.583047 12.923150 17 C 5.217305 4.490378 4.565813 6.620422 13.708839 18 C 5.918381 4.713372 5.056698 6.864302 13.689533 19 C 5.899974 4.252320 4.625446 6.157373 12.925458 20 C 5.222147 3.515188 3.597948 5.054558 12.133396 21 C 5.776709 4.609228 3.770976 2.379396 9.932636 22 C 6.739976 5.840579 4.844005 1.342507 8.902637 23 C 8.445310 7.961321 6.796316 2.305734 7.773220 24 C 8.861930 8.017684 6.990800 1.337934 6.858448 25 C 10.284454 9.327661 8.355128 2.437388 5.387426 26 C 11.270157 10.486127 9.433202 3.716342 4.831629 27 C 12.590857 11.710707 10.702498 4.858571 3.508449 28 C 13.007787 11.902484 11.010234 5.060508 2.592705 29 C 12.171046 10.901489 10.108391 4.217299 3.510094 30 C 10.802372 9.579414 8.757656 2.832437 4.831645 31 C 14.412080 13.254899 12.392910 6.458795 1.162765 32 H 2.152076 2.099986 3.124615 8.967643 16.447271 33 H 2.151291 3.234477 2.134004 6.574556 13.989491 34 H 4.313188 4.221564 3.698222 5.788214 13.148264 35 H 6.752889 5.612546 6.066896 7.789641 14.361784 36 H 6.286810 4.767268 4.184518 2.555259 9.730493 37 H 9.158100 8.856016 7.639297 3.342418 7.710410 38 H 11.109101 10.539527 9.401773 4.075393 5.630210 39 H 13.381920 12.610928 11.554892 5.821406 3.491022 40 H 12.675888 11.252940 10.565297 4.855977 3.493082 41 H 10.218453 8.841637 8.125666 2.471638 5.650012 42 H 4.206741 2.499049 2.052441 4.770793 11.977369 43 H 3.976941 3.231071 2.076989 4.545767 11.805573 11 12 13 14 15 11 C 0.000000 12 C 2.089314 0.000000 13 C 3.468713 2.519082 0.000000 14 C 4.329945 3.270446 1.550259 0.000000 15 C 4.198877 3.791161 2.563604 1.564493 0.000000 16 C 4.364656 3.995386 3.597678 2.566226 1.398694 17 C 4.872756 5.003298 4.741143 3.836987 2.398837 18 C 5.271354 5.758308 5.122206 4.366803 2.802322 19 C 5.105068 5.597819 4.451173 3.866952 2.430467 20 C 4.557944 4.674627 3.170280 2.590726 1.396178 21 C 5.681624 4.646297 2.492927 1.478678 2.431907 22 C 6.834447 5.514007 3.561540 2.568788 3.622122 23 C 8.811145 7.156431 5.614382 4.728501 5.849582 24 C 9.020607 7.592363 5.667182 4.791754 5.768534 25 C 10.385389 9.017257 6.987416 6.162314 7.045553 26 C 11.485281 9.976331 8.100823 7.294253 8.254188 27 C 12.753568 11.300595 9.338221 8.555397 9.451649 28 C 13.027063 11.748511 9.603207 8.841685 9.605518 29 C 12.074960 10.953238 8.690680 7.940349 8.595321 30 C 10.731405 9.583954 7.349683 6.566592 7.263788 31 C 14.401478 13.156577 10.976202 10.236755 10.960040 32 H 1.081811 3.133632 4.456480 5.287859 4.952381 33 H 3.149604 1.080263 2.848947 3.380038 4.186280 34 H 4.507311 3.767222 3.835340 2.795080 2.180894 35 H 6.062306 6.717805 6.197595 5.451947 3.887814 36 H 5.965190 5.257921 2.898747 2.195452 2.671778 37 H 9.632874 7.869794 6.524729 5.674134 6.812166 38 H 11.451062 9.804797 8.139962 7.338944 8.391884 39 H 13.615590 12.079544 10.215198 9.441234 10.382743 40 H 12.471898 11.499552 9.147665 8.436165 8.967768 41 H 10.035831 9.051120 6.722278 5.958795 6.529260 42 H 3.746537 3.333345 1.087828 2.178306 2.831249 43 H 4.104959 2.764999 1.092660 2.154679 3.495742 16 17 18 19 20 16 C 0.000000 17 C 1.387388 0.000000 18 C 2.434143 1.396481 0.000000 19 C 2.801951 2.395179 1.384543 0.000000 20 C 2.396080 2.724678 2.373167 1.369343 0.000000 21 C 3.550170 4.681918 4.983680 4.275810 3.000290 22 C 4.498559 5.667460 6.088809 5.491967 4.295790 23 C 6.441937 7.633217 8.232894 7.797336 6.665126 24 C 6.552189 7.635105 8.003582 7.400123 6.309851 25 C 7.859077 8.852930 9.102217 8.437856 7.426091 26 C 8.979675 10.010804 10.354075 9.758681 8.736982 27 C 10.206552 11.174771 11.427655 10.788206 9.823523 28 C 10.445719 11.311991 11.394643 10.661949 9.780398 29 C 9.506564 10.307763 10.275501 9.472176 8.634154 30 C 8.180096 9.038373 9.073721 8.288932 7.382218 31 C 11.806017 12.624414 12.646188 11.893797 11.064953 32 H 5.020770 5.271053 5.523848 5.428230 5.117247 33 H 4.325307 5.476197 6.377418 6.267036 5.258907 34 H 1.083535 2.130485 3.400051 3.884034 3.398608 35 H 3.398489 2.139559 1.090088 2.177238 3.380074 36 H 3.947572 4.858897 4.849758 3.904198 2.692149 37 H 7.300035 8.497547 9.176132 8.811376 7.693888 38 H 9.022871 10.123047 10.604073 10.096869 9.031202 39 H 11.087087 12.080067 12.393659 11.796498 10.819789 40 H 9.923381 10.626393 10.454044 9.586785 8.841308 41 H 7.516049 8.304979 8.226177 7.368342 6.502482 42 H 4.065030 5.020551 5.104024 4.184804 2.930139 43 H 4.462425 5.698713 6.163840 5.500396 4.183999 21 22 23 24 25 21 C 0.000000 22 C 1.381640 0.000000 23 C 3.790599 2.424615 0.000000 24 C 3.528218 2.224564 1.405584 0.000000 25 C 4.807625 3.606982 2.556048 1.471278 0.000000 26 C 6.024567 4.730957 3.020908 2.508236 1.401763 27 C 7.223964 5.989119 4.406036 3.777538 2.421822 28 C 7.419633 6.334631 5.219686 4.265780 2.794722 29 C 6.476565 5.552547 4.973263 3.757688 2.422325 30 C 5.110066 4.168189 3.798039 2.478912 1.402494 31 C 8.799926 7.748931 6.624242 5.695697 4.224662 32 H 6.611541 7.816816 9.851643 10.016482 11.362233 33 H 4.654871 5.273890 6.601802 7.211174 8.655310 34 H 3.879034 4.602975 6.249478 6.589914 7.960258 35 H 6.019251 7.083044 9.175487 8.913641 9.951223 36 H 1.085189 2.089325 4.458982 3.868579 4.927905 37 H 4.837184 3.487722 1.081712 2.240233 2.943698 38 H 6.207175 4.845938 2.715328 2.747836 2.167964 39 H 8.158357 6.877347 5.059304 4.653664 3.405320 40 H 6.958557 6.194897 5.918862 4.625723 3.406436 41 H 4.481940 3.781077 4.073195 2.669605 2.150141 42 H 2.695506 3.887334 6.088506 5.899051 7.094218 43 H 2.765382 3.475015 5.194826 5.370937 6.685057 26 27 28 29 30 26 C 0.000000 27 C 1.386172 0.000000 28 C 2.410850 1.401645 0.000000 29 C 2.793031 2.430176 1.402441 0.000000 30 C 2.418643 2.791875 2.410054 1.385158 0.000000 31 C 3.717362 2.450903 1.429940 2.452530 3.717224 32 H 12.493784 13.746025 13.971375 12.975571 11.645874 33 H 9.500020 10.852049 11.415956 10.731231 9.363383 34 H 8.965463 10.247298 10.626866 9.801459 8.455591 35 H 11.199627 12.227547 12.141081 11.004793 9.857550 36 H 6.254668 7.327795 7.317805 6.226447 4.926603 37 H 2.887236 4.220715 5.269627 5.309145 4.320084 38 H 1.084497 2.129353 3.385904 3.877397 3.409636 39 H 2.147667 1.084362 2.158997 3.412317 3.876225 40 H 3.877555 3.412160 2.159551 1.084537 2.147730 41 H 3.397835 3.875929 3.396243 2.145715 1.084112 42 H 8.293594 9.445123 9.559337 8.544536 7.257565 43 H 7.688494 8.939894 9.303275 8.499146 7.174719 31 32 33 34 35 31 C 0.000000 32 H 15.332137 0.000000 33 H 12.834357 4.165628 0.000000 34 H 12.013771 5.235646 3.873562 0.000000 35 H 13.349370 6.167599 7.360085 4.263919 0.000000 36 H 8.635606 6.801109 5.435619 4.513343 5.832728 37 H 6.601431 10.688763 7.209076 6.998274 10.103368 38 H 4.578337 12.489132 9.224862 8.879398 11.478380 39 H 2.673723 14.627164 11.564887 11.059412 13.195149 40 H 2.675610 13.322627 11.364383 10.318688 11.124897 41 H 4.595313 10.904483 8.942623 7.906186 8.995930 42 H 10.883010 4.589292 3.831261 4.536886 6.142161 43 H 10.678006 5.132726 2.758739 4.519886 7.246794 36 37 38 39 40 36 H 0.000000 37 H 5.537601 0.000000 38 H 6.609493 2.215461 0.000000 39 H 8.328329 4.661998 2.450923 0.000000 40 H 6.550896 6.334397 4.961884 4.307236 0.000000 41 H 4.119270 4.805019 4.304054 4.960288 2.478174 42 H 2.674610 7.062369 8.463025 10.375445 8.885773 43 H 3.312515 6.023477 7.646316 9.758481 9.034855 41 42 43 41 H 0.000000 42 H 6.524051 0.000000 43 H 6.669621 1.782134 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149481 0.0583579 0.0551937 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5704566416 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.002825 -0.001572 0.000909 Rot= 1.000000 0.000027 -0.000007 -0.000104 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2301 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3204 994. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642208 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005149 -0.000021394 -0.000006663 2 9 0.000001732 0.000006595 0.000012621 3 9 0.000023318 0.000022048 0.000020694 4 8 -0.000027668 -0.000017249 -0.000013179 5 1 0.000021980 -0.000000051 0.000012849 6 7 -0.000006250 -0.000010831 0.000025449 7 7 -0.000000277 0.000002029 -0.000000644 8 7 -0.000016179 0.000005570 0.000017883 9 7 -0.000001362 -0.000011346 -0.000017367 10 7 -0.000000511 0.000005288 0.000016477 11 6 0.000001254 0.000004083 -0.000002327 12 6 0.000007596 -0.000012986 -0.000038767 13 6 0.000016240 -0.000009528 -0.000011121 14 6 0.000043153 0.000022072 -0.000009638 15 6 -0.000018740 0.000003596 -0.000012172 16 6 -0.000008302 0.000003418 -0.000004008 17 6 -0.000003029 -0.000035649 -0.000012312 18 6 -0.000001072 0.000037870 0.000007460 19 6 0.000023421 -0.000011244 0.000014374 20 6 -0.000052195 -0.000011976 -0.000037160 21 6 -0.000019450 0.000004793 0.000024476 22 6 -0.000006666 0.000033362 0.000005888 23 6 -0.000005396 0.000018036 0.000019095 24 6 0.000010265 -0.000021244 -0.000019857 25 6 -0.000001831 -0.000012347 0.000011915 26 6 -0.000001067 -0.000004958 0.000003044 27 6 0.000002828 -0.000017294 0.000005038 28 6 -0.000003659 0.000011945 0.000021381 29 6 0.000004153 0.000007007 -0.000013123 30 6 0.000000731 0.000017175 0.000011705 31 6 0.000010306 -0.000013389 -0.000033050 32 1 -0.000003864 0.000000882 0.000004458 33 1 -0.000001020 0.000005713 -0.000001930 34 1 0.000009102 0.000006825 0.000011201 35 1 0.000003809 -0.000005384 0.000001541 36 1 0.000002126 -0.000005622 -0.000009687 37 1 0.000003648 0.000004187 -0.000002743 38 1 -0.000002546 0.000007805 0.000003626 39 1 0.000002190 0.000002521 -0.000003905 40 1 0.000003111 -0.000002887 -0.000001208 41 1 0.000000993 -0.000003473 0.000002195 42 1 -0.000005255 -0.000009416 -0.000000567 43 1 -0.000010770 0.000005447 -0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052195 RMS 0.000014656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038017 RMS 0.000007488 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= -6.51D-08 DEPred=-5.24D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 6.05D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00285 0.00800 0.00960 0.01177 Eigenvalues --- 0.01208 0.01486 0.01554 0.01708 0.01782 Eigenvalues --- 0.01797 0.01849 0.02018 0.02054 0.02062 Eigenvalues --- 0.02064 0.02079 0.02127 0.02132 0.02149 Eigenvalues --- 0.02169 0.02171 0.02186 0.02200 0.02206 Eigenvalues --- 0.02253 0.02292 0.02308 0.02367 0.02459 Eigenvalues --- 0.02466 0.02513 0.02569 0.03675 0.04576 Eigenvalues --- 0.05511 0.06425 0.06569 0.07015 0.07407 Eigenvalues --- 0.08072 0.08446 0.09452 0.12063 0.12975 Eigenvalues --- 0.15808 0.15882 0.15970 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16071 0.16314 Eigenvalues --- 0.16793 0.17864 0.20138 0.22038 0.22255 Eigenvalues --- 0.22816 0.23027 0.23403 0.23583 0.23774 Eigenvalues --- 0.23843 0.24021 0.24719 0.24887 0.24960 Eigenvalues --- 0.25017 0.25081 0.25347 0.25844 0.26832 Eigenvalues --- 0.27541 0.28222 0.31025 0.32882 0.34286 Eigenvalues --- 0.34428 0.34562 0.34965 0.35180 0.35319 Eigenvalues --- 0.35359 0.35405 0.35442 0.35528 0.35739 Eigenvalues --- 0.35806 0.35878 0.36278 0.36627 0.38541 Eigenvalues --- 0.39855 0.41134 0.41621 0.41901 0.42359 Eigenvalues --- 0.43299 0.44490 0.45073 0.45407 0.46348 Eigenvalues --- 0.46603 0.46648 0.46908 0.47698 0.48790 Eigenvalues --- 0.49175 0.49607 0.51506 0.52074 0.53233 Eigenvalues --- 0.53822 0.54225 0.55335 0.56736 0.59762 Eigenvalues --- 0.65113 0.66766 1.27414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.75320917D-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: 1.79744 -0.45347 -0.34397 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00243064 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000363 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 3.34971 0.00002 -0.00011 0.00007 -0.00003 3.34968 R2 3.18276 0.00001 0.00006 0.00001 0.00007 3.18283 R3 2.54786 -0.00001 0.00001 -0.00002 -0.00002 2.54784 R4 2.59623 0.00004 -0.00010 0.00006 -0.00004 2.59619 R5 1.82748 -0.00002 0.00003 -0.00003 -0.00000 1.82748 R6 2.66120 0.00002 -0.00012 0.00004 -0.00007 2.66113 R7 2.56887 0.00001 -0.00003 0.00002 -0.00001 2.56885 R8 2.49616 -0.00003 0.00002 -0.00003 -0.00002 2.49614 R9 2.55570 -0.00000 -0.00001 0.00000 -0.00001 2.55569 R10 2.49610 -0.00000 0.00002 -0.00001 0.00001 2.49610 R11 2.54547 0.00001 -0.00001 0.00002 0.00001 2.54548 R12 2.72466 -0.00001 0.00002 -0.00003 -0.00001 2.72464 R13 2.53697 -0.00001 -0.00000 -0.00003 -0.00003 2.53694 R14 2.52833 0.00001 0.00002 0.00000 0.00002 2.52835 R15 2.19731 0.00002 -0.00001 0.00001 0.00000 2.19731 R16 2.04433 -0.00000 0.00000 -0.00001 -0.00000 2.04432 R17 2.04140 -0.00001 0.00000 -0.00001 -0.00000 2.04140 R18 2.92957 -0.00001 -0.00001 -0.00004 -0.00005 2.92951 R19 2.05570 -0.00001 0.00000 -0.00001 -0.00001 2.05568 R20 2.06483 -0.00001 0.00001 -0.00002 -0.00000 2.06483 R21 2.95646 0.00001 0.00016 0.00001 0.00017 2.95663 R22 2.79430 0.00002 -0.00006 0.00004 -0.00002 2.79427 R23 2.64315 -0.00002 0.00004 -0.00002 0.00001 2.64316 R24 2.63839 0.00000 -0.00001 -0.00000 -0.00002 2.63838 R25 2.62178 -0.00001 -0.00001 -0.00000 -0.00001 2.62177 R26 2.04758 -0.00001 0.00001 -0.00001 -0.00001 2.04758 R27 2.63897 0.00003 -0.00001 0.00004 0.00003 2.63900 R28 2.61641 -0.00000 -0.00004 -0.00000 -0.00004 2.61637 R29 2.05997 -0.00001 0.00000 -0.00001 -0.00001 2.05996 R30 2.58768 -0.00003 0.00004 -0.00005 -0.00000 2.58768 R31 2.61092 -0.00000 0.00004 -0.00000 0.00004 2.61096 R32 2.05071 -0.00001 0.00000 -0.00001 -0.00001 2.05070 R33 2.65617 -0.00002 0.00001 -0.00004 -0.00003 2.65614 R34 2.04414 -0.00001 0.00000 -0.00001 -0.00000 2.04414 R35 2.78031 0.00002 0.00002 0.00002 0.00004 2.78035 R36 2.64895 0.00000 0.00001 -0.00000 0.00001 2.64895 R37 2.65033 0.00001 0.00001 0.00001 0.00002 2.65035 R38 2.61949 -0.00000 -0.00002 0.00000 -0.00001 2.61947 R39 2.04940 -0.00001 -0.00001 -0.00001 -0.00002 2.04938 R40 2.64873 0.00001 -0.00001 0.00001 0.00001 2.64873 R41 2.04915 -0.00000 0.00001 -0.00001 -0.00000 2.04915 R42 2.65023 0.00001 -0.00002 0.00001 -0.00000 2.65023 R43 2.70220 -0.00002 0.00002 -0.00003 -0.00001 2.70218 R44 2.61757 -0.00001 0.00000 -0.00001 -0.00001 2.61756 R45 2.04948 -0.00000 0.00001 -0.00001 0.00000 2.04948 R46 2.04867 -0.00000 -0.00000 -0.00000 -0.00001 2.04867 A1 1.55405 -0.00000 0.00003 -0.00002 0.00001 1.55405 A2 1.90677 0.00001 0.00001 0.00001 0.00003 1.90680 A3 1.78760 0.00000 -0.00001 0.00001 -0.00000 1.78759 A4 1.78559 -0.00000 -0.00002 0.00000 -0.00002 1.78557 A5 1.91554 -0.00000 0.00001 -0.00000 0.00001 1.91555 A6 2.11300 -0.00001 0.00001 -0.00003 -0.00002 2.11297 A7 2.25414 0.00001 -0.00003 0.00004 0.00001 2.25415 A8 1.95794 0.00000 0.00002 -0.00000 0.00002 1.95796 A9 2.01056 0.00000 0.00003 -0.00001 0.00002 2.01058 A10 2.15134 0.00000 -0.00001 0.00002 0.00001 2.15135 A11 2.12126 -0.00000 -0.00001 -0.00001 -0.00003 2.12124 A12 1.92548 0.00000 -0.00000 -0.00000 -0.00001 1.92547 A13 2.21604 0.00000 -0.00005 0.00002 -0.00003 2.21601 A14 2.14167 -0.00000 0.00005 -0.00002 0.00003 2.14170 A15 1.95830 0.00000 0.00000 -0.00001 -0.00001 1.95829 A16 1.87857 0.00000 0.00001 0.00000 0.00001 1.87858 A17 1.90755 0.00001 -0.00004 0.00004 0.00001 1.90755 A18 1.92137 -0.00000 0.00000 -0.00001 -0.00001 1.92136 A19 1.88450 -0.00001 0.00001 -0.00003 -0.00002 1.88448 A20 1.91345 0.00000 0.00002 0.00000 0.00002 1.91347 A21 1.83608 -0.00001 0.00009 -0.00007 0.00002 1.83610 A22 1.95510 0.00000 0.00000 0.00000 0.00000 1.95511 A23 1.95689 -0.00000 0.00008 -0.00003 0.00005 1.95694 A24 1.93351 0.00001 -0.00001 0.00005 0.00003 1.93355 A25 1.93309 0.00001 0.00010 0.00008 0.00018 1.93327 A26 1.85111 -0.00001 -0.00025 -0.00002 -0.00028 1.85084 A27 2.09262 -0.00001 -0.00006 0.00000 -0.00005 2.09257 A28 2.12927 0.00001 0.00001 -0.00001 0.00000 2.12928 A29 2.06005 0.00000 0.00005 0.00000 0.00005 2.06010 A30 2.07448 -0.00000 -0.00003 0.00001 -0.00002 2.07447 A31 2.13698 -0.00001 0.00012 -0.00008 0.00003 2.13701 A32 2.07028 0.00002 -0.00009 0.00007 -0.00002 2.07026 A33 2.06396 0.00000 -0.00000 0.00002 0.00001 2.06397 A34 2.08981 0.00001 -0.00002 0.00001 -0.00001 2.08980 A35 2.12828 -0.00001 0.00002 -0.00002 -0.00000 2.12828 A36 2.07547 -0.00000 -0.00003 0.00000 -0.00002 2.07545 A37 2.06318 -0.00000 0.00006 -0.00003 0.00003 2.06321 A38 2.14324 0.00000 -0.00004 0.00003 -0.00001 2.14323 A39 2.07741 -0.00000 0.00006 0.00000 0.00007 2.07747 A40 2.04826 0.00000 0.00007 -0.00001 0.00006 2.04832 A41 2.08747 -0.00001 0.00001 -0.00001 0.00001 2.08748 A42 2.14682 0.00001 -0.00008 0.00001 -0.00007 2.14676 A43 2.23019 -0.00001 0.00002 -0.00002 0.00000 2.23020 A44 2.04165 -0.00000 0.00003 -0.00004 -0.00001 2.04164 A45 2.01133 0.00001 -0.00005 0.00006 0.00000 2.01133 A46 1.96684 -0.00001 0.00000 -0.00000 0.00000 1.96684 A47 2.19071 -0.00001 0.00003 -0.00003 0.00000 2.19071 A48 2.12436 0.00001 -0.00003 0.00003 -0.00000 2.12435 A49 1.95014 0.00000 -0.00003 0.00001 -0.00002 1.95012 A50 2.09869 -0.00000 -0.00007 -0.00001 -0.00008 2.09862 A51 2.23433 -0.00000 0.00010 -0.00001 0.00010 2.23442 A52 1.99576 0.00000 -0.00002 0.00001 -0.00000 1.99576 A53 2.09958 0.00000 -0.00007 0.00000 -0.00007 2.09951 A54 2.18780 -0.00001 0.00009 -0.00001 0.00007 2.18787 A55 2.12241 0.00001 0.00005 0.00002 0.00007 2.12248 A56 2.08043 -0.00001 -0.00000 -0.00002 -0.00002 2.08041 A57 2.08034 -0.00000 -0.00004 -0.00000 -0.00004 2.08030 A58 2.10504 0.00000 0.00003 -0.00000 0.00003 2.10507 A59 2.10919 0.00000 0.00002 0.00001 0.00003 2.10922 A60 2.06894 -0.00000 -0.00005 -0.00001 -0.00006 2.06888 A61 2.08941 -0.00000 0.00001 -0.00000 0.00001 2.08942 A62 2.09903 0.00000 -0.00000 0.00000 -0.00000 2.09903 A63 2.09475 0.00000 -0.00001 0.00000 -0.00001 2.09474 A64 2.09692 0.00000 -0.00002 0.00000 -0.00002 2.09689 A65 2.09247 -0.00000 0.00002 -0.00001 0.00001 2.09248 A66 2.09380 0.00000 0.00001 0.00001 0.00002 2.09381 A67 2.08854 -0.00000 0.00002 -0.00001 0.00001 2.08855 A68 2.09424 0.00000 -0.00001 0.00001 -0.00001 2.09424 A69 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A70 2.10612 0.00000 0.00001 0.00001 0.00002 2.10614 A71 2.07941 -0.00000 0.00000 -0.00002 -0.00001 2.07939 A72 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09765 A73 3.14179 -0.00000 -0.00000 -0.00001 -0.00002 3.14177 A74 3.14130 0.00000 -0.00004 0.00004 0.00000 3.14130 D1 -0.00664 0.00000 0.00007 -0.00003 0.00004 -0.00660 D2 3.08104 -0.00000 0.00017 -0.00012 0.00006 3.08110 D3 0.00134 -0.00000 0.00002 0.00003 0.00005 0.00139 D4 3.13534 0.00000 0.00027 0.00004 0.00031 3.13565 D5 -2.88279 -0.00001 0.00042 -0.00041 0.00001 -2.88277 D6 -0.78089 -0.00000 0.00047 -0.00039 0.00007 -0.78082 D7 1.29803 -0.00001 0.00020 -0.00044 -0.00025 1.29778 D8 0.00217 0.00000 0.00001 -0.00002 -0.00001 0.00216 D9 3.13620 0.00000 -0.00000 0.00001 0.00000 3.13620 D10 -0.00450 -0.00000 0.00000 0.00001 0.00001 -0.00449 D11 3.13884 0.00000 -0.00002 0.00003 0.00001 3.13884 D12 -0.00378 -0.00000 0.00001 -0.00001 -0.00000 -0.00378 D13 -3.11403 -0.00000 0.00008 -0.00008 -0.00000 -3.11404 D14 0.00098 0.00000 -0.00001 0.00002 0.00001 0.00099 D15 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D16 0.00550 0.00000 -0.00001 0.00000 -0.00001 0.00549 D17 -3.13775 -0.00000 0.00001 -0.00001 -0.00000 -3.13775 D18 3.11247 0.00000 -0.00008 0.00008 -0.00000 3.11246 D19 -0.03078 0.00000 -0.00006 0.00006 0.00000 -0.03078 D20 1.78176 0.00000 0.00000 0.00004 0.00005 1.78181 D21 -0.33467 0.00000 -0.00001 0.00006 0.00006 -0.33461 D22 -2.41162 -0.00000 -0.00001 0.00003 0.00002 -2.41160 D23 -1.32178 -0.00000 0.00009 -0.00004 0.00004 -1.32174 D24 2.84497 0.00000 0.00008 -0.00002 0.00005 2.84502 D25 0.76802 -0.00000 0.00007 -0.00005 0.00002 0.76804 D26 0.01028 0.00000 -0.00015 0.00002 -0.00012 0.01016 D27 -3.07973 0.00000 -0.00025 0.00011 -0.00014 -3.07987 D28 -0.00941 -0.00000 0.00017 -0.00000 0.00017 -0.00924 D29 -3.14110 -0.00000 0.00003 0.00000 0.00004 -3.14106 D30 1.14053 0.00000 -0.00006 0.00010 0.00003 1.14056 D31 -0.97554 0.00000 -0.00011 0.00011 -0.00000 -0.97555 D32 -3.02467 0.00000 0.00015 0.00006 0.00021 -3.02447 D33 -3.05099 0.00000 -0.00005 0.00009 0.00004 -3.05096 D34 1.11612 0.00000 -0.00010 0.00010 0.00000 1.11612 D35 -0.93301 -0.00000 0.00016 0.00005 0.00021 -0.93280 D36 -0.96267 -0.00000 -0.00002 0.00007 0.00004 -0.96263 D37 -3.07874 -0.00000 -0.00007 0.00008 0.00001 -3.07873 D38 1.15531 -0.00000 0.00019 0.00003 0.00022 1.15553 D39 -0.04313 -0.00000 0.00008 0.00002 0.00010 -0.04303 D40 -3.13027 -0.00000 0.00001 0.00010 0.00011 -3.13016 D41 2.00113 -0.00001 0.00019 -0.00003 0.00016 2.00129 D42 -1.08601 -0.00000 0.00012 0.00004 0.00017 -1.08585 D43 -2.18333 0.00001 0.00015 0.00008 0.00022 -2.18311 D44 1.01271 0.00001 0.00008 0.00015 0.00023 1.01294 D45 0.11018 0.00000 -0.00078 0.00021 -0.00057 0.10961 D46 -3.02678 0.00000 -0.00045 0.00019 -0.00026 -3.02704 D47 -1.93494 0.00001 -0.00102 0.00027 -0.00075 -1.93569 D48 1.21129 0.00001 -0.00068 0.00024 -0.00044 1.21085 D49 2.24925 -0.00000 -0.00090 0.00018 -0.00072 2.24853 D50 -0.88771 -0.00000 -0.00057 0.00015 -0.00041 -0.88812 D51 -3.11122 0.00000 -0.00003 0.00010 0.00007 -3.11115 D52 -0.02811 0.00000 -0.00016 0.00009 -0.00007 -0.02818 D53 -0.02194 0.00000 0.00003 0.00003 0.00006 -0.02188 D54 3.06117 0.00000 -0.00010 0.00002 -0.00008 3.06109 D55 0.05433 -0.00000 0.00008 -0.00004 0.00004 0.05437 D56 -3.12553 -0.00000 0.00011 -0.00022 -0.00011 -3.12564 D57 -3.03379 0.00000 0.00002 0.00004 0.00006 -3.03374 D58 0.06954 -0.00000 0.00005 -0.00015 -0.00010 0.06944 D59 3.13922 0.00000 0.00000 0.00002 0.00003 3.13925 D60 -0.05354 0.00000 -0.00009 0.00007 -0.00003 -0.05357 D61 0.05385 0.00000 0.00012 0.00004 0.00016 0.05401 D62 -3.13891 0.00000 0.00002 0.00008 0.00011 -3.13881 D63 -3.10951 -0.00000 -0.00003 -0.00000 -0.00003 -3.10954 D64 0.08518 -0.00000 0.00010 -0.00007 0.00003 0.08521 D65 0.08400 -0.00000 0.00007 -0.00005 0.00002 0.08402 D66 -3.00450 -0.00000 0.00020 -0.00011 0.00008 -3.00442 D67 -0.03678 -0.00000 0.00001 -0.00007 -0.00006 -0.03684 D68 3.04914 -0.00000 -0.00012 -0.00000 -0.00012 3.04902 D69 3.06281 0.00000 -0.00004 -0.00002 -0.00006 3.06275 D70 -0.03970 0.00000 -0.00007 0.00017 0.00010 -0.03960 D71 0.07718 0.00000 0.00054 0.00007 0.00061 0.07778 D72 -3.12290 0.00000 0.00065 -0.00002 0.00063 -3.12227 D73 -3.06898 0.00000 0.00021 0.00010 0.00031 -3.06868 D74 0.01413 0.00000 0.00032 0.00000 0.00033 0.01445 D75 0.00425 0.00000 -0.00011 -0.00002 -0.00014 0.00411 D76 3.13536 0.00000 0.00003 -0.00003 -0.00000 3.13536 D77 -3.12902 -0.00000 -0.00038 -0.00003 -0.00041 -3.12943 D78 0.00209 -0.00000 -0.00024 -0.00004 -0.00028 0.00182 D79 -3.07448 -0.00000 -0.00346 -0.00009 -0.00355 -3.07802 D80 0.06714 -0.00000 -0.00334 -0.00010 -0.00343 0.06371 D81 0.07817 -0.00000 -0.00361 -0.00008 -0.00369 0.07448 D82 -3.06340 -0.00000 -0.00348 -0.00009 -0.00358 -3.06697 D83 -3.13883 -0.00000 0.00003 -0.00002 0.00001 -3.13882 D84 0.00844 -0.00000 -0.00023 -0.00003 -0.00026 0.00818 D85 0.00274 -0.00000 -0.00010 -0.00001 -0.00011 0.00263 D86 -3.13318 -0.00000 -0.00035 -0.00002 -0.00037 -3.13355 D87 3.13908 0.00000 -0.00003 0.00002 -0.00001 3.13907 D88 -0.00118 0.00000 -0.00005 0.00001 -0.00004 -0.00122 D89 -0.00249 0.00000 0.00009 0.00001 0.00010 -0.00239 D90 3.14044 0.00000 0.00007 0.00000 0.00007 3.14051 D91 -0.00096 0.00000 0.00005 -0.00000 0.00004 -0.00091 D92 -3.14075 -0.00000 -0.00004 -0.00000 -0.00004 -3.14079 D93 3.13509 0.00000 0.00029 0.00001 0.00030 3.13540 D94 -0.00470 0.00000 0.00021 0.00001 0.00021 -0.00449 D95 -0.00112 0.00000 0.00002 0.00001 0.00003 -0.00109 D96 3.14106 0.00000 -0.00003 0.00001 -0.00002 3.14104 D97 3.13868 0.00000 0.00010 0.00001 0.00011 3.13880 D98 -0.00233 0.00000 0.00005 0.00001 0.00006 -0.00226 D99 0.00137 -0.00000 -0.00002 -0.00001 -0.00003 0.00134 D100 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D101 -3.14081 -0.00000 0.00003 -0.00001 0.00002 -3.14079 D102 0.00000 0.00000 0.00005 -0.00000 0.00005 0.00005 D103 0.00045 -0.00000 -0.00003 -0.00000 -0.00003 0.00042 D104 3.14070 0.00000 -0.00001 0.00001 -0.00000 3.14069 D105 -3.14036 -0.00000 -0.00006 -0.00001 -0.00006 -3.14043 D106 -0.00011 -0.00000 -0.00004 0.00000 -0.00004 -0.00015 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.015056 0.000006 NO RMS Displacement 0.002431 0.000004 NO Predicted change in Energy=-4.694912D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187166 5.353231 7.721544 2 9 0 -0.344820 7.429975 1.439812 3 9 0 2.939349 10.161899 4.811899 4 8 0 2.708120 5.928263 5.037380 5 1 0 1.761499 5.738592 4.981338 6 7 0 5.190264 6.072583 1.646935 7 7 0 4.919463 8.139302 2.528341 8 7 0 4.747526 7.190763 3.476881 9 7 0 1.873154 7.725819 8.747472 10 7 0 -0.086547 9.147709 15.956140 11 6 0 5.182695 7.418106 1.453486 12 6 0 4.908392 5.968877 2.933236 13 6 0 4.402143 7.546498 4.830767 14 6 0 2.897998 7.320516 5.130267 15 6 0 2.005302 8.103548 4.111506 16 6 0 1.189869 7.402851 3.216824 17 6 0 0.434814 8.117713 2.298298 18 6 0 0.417620 9.514022 2.283193 19 6 0 1.253292 10.203148 3.145548 20 6 0 2.038460 9.496091 4.016570 21 6 0 2.545551 7.842607 6.468047 22 6 0 2.192951 7.121080 7.592351 23 6 0 1.760883 5.501485 9.344228 24 6 0 1.637192 6.847702 9.728966 25 6 0 1.270195 7.318568 11.073703 26 6 0 1.090506 6.427279 12.140598 27 6 0 0.741522 6.893318 13.398561 28 6 0 0.567659 8.268520 13.606432 29 6 0 0.747289 9.169230 12.546579 30 6 0 1.095703 8.692705 11.293510 31 6 0 0.206997 8.753317 14.902427 32 1 0 5.382911 7.881110 0.496485 33 1 0 4.812935 5.057938 3.505986 34 1 0 1.165426 6.320281 3.178252 35 1 0 -0.293291 10.013557 1.624897 36 1 0 2.557203 8.920319 6.594650 37 1 0 1.610610 4.618611 9.950898 38 1 0 1.225835 5.360160 12.002565 39 1 0 0.604667 6.198898 14.220079 40 1 0 0.612663 10.232849 12.710319 41 1 0 1.235874 9.381354 10.468037 42 1 0 4.657771 8.594438 4.971588 43 1 0 4.980194 6.931168 5.524404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084065 0.000000 3 F 5.670547 5.442438 0.000000 4 O 2.794063 4.951573 4.245937 0.000000 5 H 2.799719 4.454185 4.580577 0.967061 0.000000 6 N 6.814465 5.702855 5.639691 4.204400 4.794395 7 N 6.495922 5.422242 3.636810 4.009240 4.664048 8 N 5.286694 5.489887 3.725510 2.861510 3.645346 9 N 2.603902 7.642567 4.749736 4.206323 4.259731 10 N 9.347535 14.619887 11.592184 11.721532 11.639744 11 C 7.247445 5.527545 4.882616 4.602983 5.193370 12 C 5.541839 5.653437 4.998794 3.044712 3.761740 13 C 4.251250 5.834878 2.996739 2.351826 3.203778 14 C 3.330197 4.913990 2.859462 1.408208 1.953533 15 C 4.541993 3.621425 2.366390 2.466387 2.531613 16 C 5.048569 2.348142 3.635560 2.791760 2.491993 17 C 6.334406 1.348261 4.095068 4.179017 3.823482 18 C 7.072421 2.373996 3.629493 5.068492 4.831136 19 C 6.733020 3.626842 2.370910 4.895936 4.853932 20 C 5.559878 4.072903 1.373844 3.770928 3.889253 21 C 2.810104 5.814434 2.876981 2.395401 2.692939 22 C 1.772573 6.662540 4.187434 2.866372 2.985769 23 C 1.684280 8.404335 6.606833 4.430388 4.369328 24 C 2.562355 8.542686 6.071002 4.899310 4.877044 25 C 3.992538 9.768958 7.076778 6.359070 6.313051 26 C 4.678064 10.843079 8.430624 7.302150 7.223539 27 C 6.057250 12.019975 9.446948 8.643389 8.557066 28 C 6.764142 12.229572 9.303419 9.137124 9.067416 29 C 6.317915 11.295042 8.100357 8.410516 8.368439 30 C 5.010222 10.038175 6.897016 7.027175 7.000970 31 C 8.188208 13.538750 10.548393 10.561993 10.484897 32 H 8.294844 5.822395 5.458552 5.620306 6.149708 33 H 4.975218 6.041364 5.591615 2.744610 3.457053 34 H 4.756116 2.556254 4.535817 2.447436 1.986148 35 H 8.064763 2.590715 4.541910 6.110903 5.810609 36 H 3.759114 6.100427 2.205845 3.376428 3.655039 37 H 2.417044 9.174206 7.674822 5.202151 5.096435 38 H 4.387636 10.877631 8.814676 7.143789 7.051793 39 H 6.741693 12.874483 10.472343 9.424422 9.322258 40 H 7.153853 11.653205 8.234290 9.044025 9.014173 41 H 4.967289 9.370983 5.958437 6.601771 6.606805 42 H 4.916459 6.233404 2.331396 3.303628 4.067474 43 H 3.888228 6.729670 3.887201 2.530875 3.475220 6 7 8 9 10 6 N 0.000000 7 N 2.263081 0.000000 8 N 2.189759 1.352412 0.000000 9 N 8.009621 6.937475 6.027223 0.000000 10 N 15.558100 14.366030 13.525154 7.604413 0.000000 11 C 1.359379 1.320881 2.082111 8.015608 15.526861 12 C 1.320900 2.207896 1.347009 6.790055 14.305608 13 C 3.595879 2.433147 1.441820 4.665674 12.103146 14 C 4.352633 3.395107 2.484205 3.781369 11.377420 15 C 4.510311 3.316628 2.959006 4.653206 12.073171 16 C 4.498591 3.863449 3.573449 5.582048 12.921453 17 C 5.217387 4.490597 4.565937 6.619234 13.706545 18 C 5.918315 4.713443 5.056729 6.863174 13.687142 19 C 5.899758 4.252200 4.625355 6.156537 12.923637 20 C 5.222015 3.515093 3.597894 5.053971 12.132203 21 C 5.776730 4.609205 3.771030 2.379398 9.932530 22 C 6.740267 5.840791 4.844357 1.342491 8.902601 23 C 8.446012 7.961848 6.797018 2.305729 7.773373 24 C 8.862525 8.018138 6.991454 1.337946 6.858498 25 C 10.285104 9.328128 8.355828 2.437368 5.387457 26 C 11.271680 10.487489 9.434865 3.716456 4.831620 27 C 12.592284 11.711932 10.704030 4.858629 3.508445 28 C 13.008466 11.902899 11.010933 5.060468 2.592699 29 C 12.170927 10.901049 10.108196 4.217134 3.510108 30 C 10.802170 9.578914 8.757358 2.832245 4.831652 31 C 14.412750 13.255277 12.393590 6.458739 1.162765 32 H 2.152073 2.099972 3.124589 8.967792 16.447497 33 H 2.151267 3.234493 2.134027 6.575187 13.990622 34 H 4.313422 4.221850 3.698427 5.787282 13.146718 35 H 6.752861 5.612650 6.066947 7.788344 14.358863 36 H 6.286692 4.767088 4.184419 2.555269 9.730294 37 H 9.158807 8.856530 7.639967 3.342440 7.710772 38 H 11.111405 10.541701 9.404292 4.075659 5.630153 39 H 13.383856 12.612668 11.556963 5.821510 3.491013 40 H 12.675200 11.251850 10.564457 4.855738 3.493105 41 H 10.217485 8.840266 8.124447 2.471289 5.650014 42 H 4.206735 2.499018 2.052439 4.771361 11.978107 43 H 3.976941 3.231048 2.076986 4.546794 11.807033 11 12 13 14 15 11 C 0.000000 12 C 2.089298 0.000000 13 C 3.468685 2.519087 0.000000 14 C 4.329905 3.270406 1.550232 0.000000 15 C 4.198896 3.791184 2.563687 1.564583 0.000000 16 C 4.364889 3.995512 3.597798 2.566271 1.398701 17 C 4.872939 5.003353 4.741243 3.837036 2.398824 18 C 5.271359 5.758267 5.122276 4.366872 2.802303 19 C 5.104874 5.597667 4.451181 3.867005 2.430414 20 C 4.557811 4.674544 3.170304 2.590802 1.396170 21 C 5.681598 4.646372 2.493050 1.478666 2.431717 22 C 6.834651 5.514394 3.562001 2.568798 3.621704 23 C 8.811699 7.157240 5.615128 4.728570 5.849090 24 C 9.021060 7.593091 5.667947 4.791787 5.767887 25 C 10.385862 9.018057 6.988225 6.162320 7.044769 26 C 11.486605 9.978071 8.102667 7.294494 8.253063 27 C 12.754773 11.302231 9.339908 8.555558 9.450460 28 C 13.027504 11.749359 9.604003 8.841639 9.604565 29 C 12.074600 10.953237 8.690510 7.940087 8.594692 30 C 10.730991 9.583842 7.349379 6.566334 7.263309 31 C 14.401888 13.157422 10.976976 10.236676 10.959019 32 H 1.081809 3.133617 4.456442 5.287815 4.952383 33 H 3.149583 1.080262 2.848987 3.380020 4.186311 34 H 4.507604 3.767401 3.835460 2.795109 2.180916 35 H 6.062357 6.717789 6.197667 5.452009 3.887786 36 H 5.965016 5.257856 2.898702 2.195434 2.671650 37 H 9.633430 7.870589 6.525405 5.674165 6.811686 38 H 11.453164 9.807370 8.142708 7.339456 8.390624 39 H 13.617295 12.081713 10.217438 9.441509 10.381365 40 H 12.470936 11.498961 9.146801 8.435735 8.967327 41 H 10.034633 9.050172 6.720920 5.958314 6.529188 42 H 3.746511 3.333356 1.087821 2.178269 2.831308 43 H 4.104934 2.765016 1.092659 2.154641 3.495817 16 17 18 19 20 16 C 0.000000 17 C 1.387381 0.000000 18 C 2.434149 1.396497 0.000000 19 C 2.801922 2.395157 1.384521 0.000000 20 C 2.396113 2.724715 2.373193 1.369342 0.000000 21 C 3.549889 4.681634 4.983445 4.275639 3.000148 22 C 4.497867 5.666686 6.088115 5.491462 4.295434 23 C 6.440989 7.632054 8.231831 7.796597 6.664673 24 C 6.551053 7.633707 8.002260 7.399175 6.309235 25 C 7.857742 8.851228 9.100548 8.436630 7.425292 26 C 8.977492 10.007915 10.351289 9.756772 8.735906 27 C 10.204333 11.171797 11.424728 10.786156 9.822333 28 C 10.444161 11.309920 11.392521 10.660346 9.779348 29 C 9.505803 10.306822 10.274466 9.471241 8.633366 30 C 8.179575 9.037767 9.073047 8.288278 7.381603 31 C 11.804369 12.622202 12.643896 11.892054 11.063808 32 H 5.021013 5.271259 5.523843 5.427996 5.117081 33 H 4.325372 5.476192 6.377359 6.266910 5.258861 34 H 1.083532 2.130463 3.400048 3.883999 3.398638 35 H 3.398496 2.139586 1.090083 2.177210 3.380079 36 H 3.947407 4.858740 4.849635 3.904118 2.692044 37 H 7.299094 8.496382 9.175074 8.810648 7.693446 38 H 9.020152 10.119418 10.600660 10.094655 9.030084 39 H 11.084386 12.076406 12.390089 11.794066 10.818449 40 H 9.923130 10.626176 10.453694 9.586247 8.840643 41 H 7.516428 8.305608 8.226714 7.368480 6.502210 42 H 4.065147 5.020668 5.104114 4.184835 2.930158 43 H 4.462508 5.698783 6.163900 5.500418 4.184040 21 22 23 24 25 21 C 0.000000 22 C 1.381661 0.000000 23 C 3.790643 2.424633 0.000000 24 C 3.528250 2.224574 1.405569 0.000000 25 C 4.807621 3.606978 2.556101 1.471298 0.000000 26 C 6.024794 4.731099 3.020958 2.508304 1.401766 27 C 7.224105 5.989206 4.406122 3.777596 2.421837 28 C 7.419569 6.334616 5.219832 4.265837 2.794759 29 C 6.476282 5.552407 4.973407 3.757706 2.422342 30 C 5.109777 4.168038 3.798165 2.478920 1.402503 31 C 8.799830 7.748898 6.624391 5.695746 4.224692 32 H 6.611478 7.816956 9.852119 10.016838 11.362589 33 H 4.655021 5.274396 6.602789 7.212079 8.656316 34 H 3.878785 4.602321 6.248540 6.588823 7.959001 35 H 6.018982 7.082254 9.174230 8.912089 9.949240 36 H 1.085186 2.089342 4.459006 3.868605 4.927871 37 H 4.837201 3.487724 1.081710 2.240269 2.943865 38 H 6.207664 4.846251 2.715328 2.747954 2.167976 39 H 8.158604 6.877489 5.059362 4.653724 3.405330 40 H 6.958108 6.194676 5.919019 4.625726 3.406448 41 H 4.481397 3.780794 4.073324 2.669583 2.150138 42 H 2.695573 3.887739 6.089195 5.899799 7.095021 43 H 2.765623 3.475801 5.196058 5.372241 6.686471 26 27 28 29 30 26 C 0.000000 27 C 1.386165 0.000000 28 C 2.410851 1.401649 0.000000 29 C 2.793011 2.430161 1.402439 0.000000 30 C 2.418623 2.791859 2.410057 1.385153 0.000000 31 C 3.717357 2.450904 1.429933 2.452534 3.717224 32 H 12.494948 13.747064 13.971666 12.975091 11.645367 33 H 9.502005 10.853942 11.417058 10.731473 9.363487 34 H 8.963297 10.245134 10.625436 9.800862 8.455215 35 H 11.196260 12.223988 12.138516 11.003582 9.856775 36 H 6.254917 7.327935 7.317665 6.226010 4.926163 37 H 2.887313 4.220898 5.269963 5.309521 4.320414 38 H 1.084487 2.129304 3.385874 3.877367 3.409627 39 H 2.147660 1.084362 2.158997 3.412304 3.876210 40 H 3.877535 3.412148 2.159545 1.084537 2.147724 41 H 3.397815 3.875910 3.396238 2.145704 1.084108 42 H 8.295580 9.446940 9.560113 8.544164 7.257043 43 H 7.691398 8.942601 9.304738 8.499256 7.174599 31 32 33 34 35 31 C 0.000000 32 H 15.332384 0.000000 33 H 12.835473 4.165605 0.000000 34 H 12.012266 5.235956 3.873661 0.000000 35 H 13.346583 6.167650 7.360041 4.263924 0.000000 36 H 8.635423 6.800896 5.435639 4.513205 5.832574 37 H 6.601785 10.689250 7.210048 6.997328 10.102107 38 H 4.578291 12.491051 9.227702 8.876598 11.474225 39 H 2.673724 14.628687 11.567330 11.056724 13.190776 40 H 2.675616 13.321549 11.364055 10.318625 11.124541 41 H 4.595306 10.903233 8.941893 7.906712 8.996619 42 H 10.883758 4.589249 3.831305 4.536994 6.142251 43 H 10.679464 5.132693 2.758800 4.519963 7.246855 36 37 38 39 40 36 H 0.000000 37 H 5.537611 0.000000 38 H 6.610055 2.215239 0.000000 39 H 8.328608 4.662096 2.450857 0.000000 40 H 6.550220 6.334822 4.961854 4.307227 0.000000 41 H 4.118445 4.805370 4.304054 4.960269 2.478157 42 H 2.674493 7.062996 8.466013 10.377902 8.884551 43 H 3.312557 6.024605 7.650481 9.761979 9.034035 41 42 43 41 H 0.000000 42 H 6.522236 0.000000 43 H 6.668047 1.782141 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149170 0.0583610 0.0551995 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5877251019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.003442 -0.001905 0.001097 Rot= 1.000000 0.000033 -0.000009 -0.000126 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1924 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1714 221. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642214 A.U. after 8 cycles NFock= 8 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 0.000000781 -0.000022971 0.000005426 2 9 0.000002048 0.000003951 0.000009627 3 9 0.000025837 0.000020073 0.000026136 4 8 -0.000030433 -0.000031068 -0.000015750 5 1 0.000021381 0.000000006 0.000010090 6 7 -0.000003289 -0.000009483 0.000018039 7 7 0.000002072 -0.000008986 -0.000007219 8 7 -0.000015518 -0.000000085 0.000023227 9 7 0.000001994 -0.000012450 -0.000020954 10 7 -0.000000587 0.000005616 0.000016000 11 6 0.000001097 0.000016960 -0.000011066 12 6 0.000004927 -0.000008984 -0.000029636 13 6 0.000009072 -0.000011295 -0.000003483 14 6 0.000027663 0.000049400 -0.000014571 15 6 -0.000002226 -0.000019008 0.000003446 16 6 -0.000006431 0.000010663 -0.000007693 17 6 -0.000006141 -0.000028776 -0.000015343 18 6 -0.000001450 0.000026870 0.000009029 19 6 0.000024759 0.000000540 0.000022023 20 6 -0.000051727 -0.000011823 -0.000053310 21 6 -0.000017369 -0.000004470 0.000023413 22 6 -0.000001470 0.000038605 0.000006844 23 6 -0.000001695 0.000015218 0.000002267 24 6 0.000005831 -0.000016039 -0.000005618 25 6 -0.000002193 -0.000008706 0.000011609 26 6 0.000002002 -0.000007085 -0.000004229 27 6 0.000000821 -0.000010846 0.000010387 28 6 -0.000002159 0.000007089 0.000015977 29 6 0.000003112 0.000010630 -0.000009634 30 6 0.000001244 0.000010954 0.000007716 31 6 0.000009511 -0.000012858 -0.000029595 32 1 -0.000003041 -0.000000106 0.000001957 33 1 -0.000001862 0.000007128 0.000001850 34 1 0.000007125 0.000004569 0.000015780 35 1 0.000000697 -0.000006327 -0.000000238 36 1 -0.000000855 -0.000003171 -0.000009729 37 1 0.000003355 0.000002443 -0.000002036 38 1 -0.000002321 0.000006858 0.000003845 39 1 0.000002266 0.000002058 -0.000004200 40 1 0.000002913 -0.000003293 -0.000001487 41 1 0.000000655 -0.000002243 0.000002099 42 1 -0.000000988 -0.000006371 -0.000000645 43 1 -0.000009411 0.000006816 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053310 RMS 0.000014687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041933 RMS 0.000007019 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= -5.95D-08 DEPred=-4.69D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.43D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00283 0.00679 0.00929 0.01178 Eigenvalues --- 0.01251 0.01488 0.01561 0.01708 0.01781 Eigenvalues --- 0.01797 0.01842 0.02012 0.02040 0.02056 Eigenvalues --- 0.02063 0.02068 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02188 0.02200 0.02206 Eigenvalues --- 0.02268 0.02294 0.02320 0.02369 0.02441 Eigenvalues --- 0.02469 0.02511 0.02559 0.03682 0.04550 Eigenvalues --- 0.05516 0.06423 0.06581 0.07060 0.07424 Eigenvalues --- 0.08017 0.08445 0.09414 0.12239 0.13154 Eigenvalues --- 0.15792 0.15861 0.15972 0.15999 0.16000 Eigenvalues --- 0.16004 0.16005 0.16007 0.16073 0.16345 Eigenvalues --- 0.16929 0.17746 0.20064 0.22040 0.22304 Eigenvalues --- 0.22951 0.23169 0.23564 0.23657 0.23785 Eigenvalues --- 0.23845 0.24014 0.24737 0.24891 0.24955 Eigenvalues --- 0.25007 0.25077 0.25353 0.25843 0.26983 Eigenvalues --- 0.27297 0.28091 0.31227 0.33264 0.34400 Eigenvalues --- 0.34498 0.34772 0.34982 0.35193 0.35320 Eigenvalues --- 0.35360 0.35442 0.35458 0.35530 0.35745 Eigenvalues --- 0.35822 0.35978 0.36294 0.36647 0.38522 Eigenvalues --- 0.39749 0.41169 0.41653 0.42031 0.42361 Eigenvalues --- 0.43475 0.44559 0.45241 0.45408 0.46356 Eigenvalues --- 0.46565 0.46650 0.46849 0.47855 0.48702 Eigenvalues --- 0.48946 0.49911 0.51549 0.52070 0.52955 Eigenvalues --- 0.53868 0.54203 0.55383 0.56617 0.59394 Eigenvalues --- 0.62615 0.68166 1.27377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.18652490D-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: 2.03118 -1.03118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00235685 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000351 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 3.34968 0.00002 -0.00003 0.00005 0.00001 3.34969 R2 3.18283 -0.00000 0.00007 -0.00002 0.00005 3.18287 R3 2.54784 -0.00001 -0.00002 -0.00001 -0.00002 2.54782 R4 2.59619 0.00004 -0.00004 0.00007 0.00003 2.59622 R5 1.82748 -0.00002 -0.00000 -0.00001 -0.00001 1.82747 R6 2.66113 0.00003 -0.00007 0.00006 -0.00001 2.66111 R7 2.56885 0.00001 -0.00001 0.00001 -0.00000 2.56885 R8 2.49614 -0.00001 -0.00002 -0.00001 -0.00003 2.49611 R9 2.55569 0.00000 -0.00001 0.00000 -0.00000 2.55568 R10 2.49610 -0.00000 0.00001 -0.00001 0.00000 2.49611 R11 2.54548 0.00001 0.00001 0.00001 0.00002 2.54550 R12 2.72464 -0.00000 -0.00001 -0.00000 -0.00001 2.72463 R13 2.53694 -0.00002 -0.00003 -0.00001 -0.00004 2.53690 R14 2.52835 0.00001 0.00002 0.00000 0.00002 2.52837 R15 2.19731 0.00002 0.00000 0.00000 0.00000 2.19731 R16 2.04432 -0.00000 -0.00000 -0.00000 -0.00001 2.04432 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92951 -0.00001 -0.00005 -0.00001 -0.00006 2.92945 R19 2.05568 -0.00001 -0.00001 0.00000 -0.00001 2.05567 R20 2.06483 -0.00001 -0.00000 -0.00001 -0.00001 2.06482 R21 2.95663 -0.00001 0.00018 -0.00007 0.00011 2.95674 R22 2.79427 0.00001 -0.00002 0.00003 0.00000 2.79428 R23 2.64316 -0.00002 0.00001 -0.00001 0.00000 2.64316 R24 2.63838 0.00000 -0.00002 0.00001 -0.00001 2.63837 R25 2.62177 -0.00000 -0.00001 0.00000 -0.00001 2.62176 R26 2.04758 -0.00000 -0.00001 -0.00000 -0.00001 2.04757 R27 2.63900 0.00002 0.00003 0.00001 0.00005 2.63904 R28 2.61637 0.00001 -0.00004 0.00002 -0.00002 2.61634 R29 2.05996 -0.00000 -0.00001 0.00000 -0.00001 2.05995 R30 2.58768 -0.00003 -0.00000 -0.00002 -0.00002 2.58766 R31 2.61096 -0.00000 0.00004 -0.00001 0.00003 2.61099 R32 2.05070 -0.00000 -0.00001 -0.00000 -0.00001 2.05070 R33 2.65614 -0.00002 -0.00003 0.00000 -0.00003 2.65611 R34 2.04414 -0.00000 -0.00000 0.00000 -0.00000 2.04413 R35 2.78035 0.00001 0.00004 0.00001 0.00005 2.78040 R36 2.64895 0.00000 0.00001 -0.00000 0.00000 2.64896 R37 2.65035 0.00001 0.00002 0.00001 0.00002 2.65037 R38 2.61947 0.00000 -0.00001 0.00000 -0.00001 2.61946 R39 2.04938 -0.00001 -0.00002 -0.00000 -0.00002 2.04936 R40 2.64873 0.00001 0.00001 0.00000 0.00001 2.64874 R41 2.04915 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R42 2.65023 0.00001 -0.00000 0.00001 0.00000 2.65023 R43 2.70218 -0.00002 -0.00001 -0.00001 -0.00002 2.70216 R44 2.61756 -0.00001 -0.00001 -0.00001 -0.00001 2.61754 R45 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04948 R46 2.04867 -0.00000 -0.00001 -0.00000 -0.00001 2.04866 A1 1.55405 -0.00000 0.00001 -0.00001 -0.00000 1.55405 A2 1.90680 0.00001 0.00003 0.00002 0.00005 1.90685 A3 1.78759 0.00000 -0.00000 -0.00000 -0.00001 1.78759 A4 1.78557 0.00001 -0.00002 0.00002 -0.00000 1.78556 A5 1.91555 -0.00001 0.00001 -0.00002 -0.00001 1.91554 A6 2.11297 -0.00000 -0.00002 -0.00000 -0.00002 2.11295 A7 2.25415 0.00001 0.00001 0.00003 0.00003 2.25418 A8 1.95796 0.00001 0.00002 0.00001 0.00003 1.95799 A9 2.01058 -0.00001 0.00002 -0.00001 0.00001 2.01058 A10 2.15135 0.00001 0.00001 0.00000 0.00001 2.15136 A11 2.12124 0.00000 -0.00003 0.00001 -0.00002 2.12122 A12 1.92547 0.00000 -0.00001 0.00002 0.00001 1.92549 A13 2.21601 0.00000 -0.00003 0.00002 -0.00001 2.21600 A14 2.14170 -0.00001 0.00003 -0.00004 -0.00000 2.14170 A15 1.95829 0.00000 -0.00001 0.00000 -0.00001 1.95829 A16 1.87858 -0.00000 0.00001 0.00000 0.00001 1.87859 A17 1.90755 0.00001 0.00001 0.00001 0.00002 1.90757 A18 1.92136 0.00000 -0.00001 0.00002 0.00001 1.92136 A19 1.88448 -0.00001 -0.00002 -0.00002 -0.00004 1.88444 A20 1.91347 -0.00000 0.00002 -0.00001 0.00001 1.91348 A21 1.83610 -0.00001 0.00002 -0.00003 -0.00000 1.83610 A22 1.95511 0.00000 0.00000 -0.00002 -0.00001 1.95509 A23 1.95694 -0.00000 0.00005 0.00001 0.00006 1.95700 A24 1.93355 0.00000 0.00004 0.00003 0.00007 1.93361 A25 1.93327 0.00001 0.00019 0.00000 0.00019 1.93346 A26 1.85084 -0.00000 -0.00029 0.00001 -0.00028 1.85056 A27 2.09257 -0.00000 -0.00006 0.00003 -0.00003 2.09254 A28 2.12928 0.00000 0.00000 -0.00001 -0.00000 2.12928 A29 2.06010 0.00000 0.00005 -0.00002 0.00003 2.06013 A30 2.07447 0.00000 -0.00002 -0.00000 -0.00002 2.07445 A31 2.13701 -0.00002 0.00003 -0.00006 -0.00002 2.13699 A32 2.07026 0.00002 -0.00002 0.00006 0.00004 2.07030 A33 2.06397 0.00000 0.00001 0.00000 0.00002 2.06399 A34 2.08980 0.00001 -0.00001 0.00000 -0.00001 2.08979 A35 2.12828 -0.00001 -0.00000 -0.00001 -0.00001 2.12827 A36 2.07545 0.00000 -0.00002 0.00003 0.00001 2.07545 A37 2.06321 -0.00001 0.00003 -0.00004 -0.00001 2.06320 A38 2.14323 0.00000 -0.00001 0.00001 0.00000 2.14324 A39 2.07747 -0.00001 0.00007 -0.00006 0.00000 2.07748 A40 2.04832 -0.00001 0.00006 -0.00004 0.00002 2.04834 A41 2.08748 -0.00001 0.00001 -0.00001 -0.00001 2.08747 A42 2.14676 0.00001 -0.00007 0.00006 -0.00001 2.14675 A43 2.23020 -0.00000 0.00000 0.00002 0.00002 2.23022 A44 2.04164 -0.00001 -0.00001 -0.00004 -0.00005 2.04160 A45 2.01133 0.00001 0.00000 0.00002 0.00002 2.01136 A46 1.96684 -0.00001 0.00000 -0.00001 -0.00001 1.96683 A47 2.19071 -0.00000 0.00000 -0.00001 -0.00000 2.19071 A48 2.12435 0.00001 -0.00000 0.00002 0.00001 2.12437 A49 1.95012 0.00000 -0.00002 0.00002 -0.00000 1.95011 A50 2.09862 -0.00000 -0.00008 -0.00001 -0.00008 2.09853 A51 2.23442 -0.00000 0.00010 -0.00001 0.00009 2.23451 A52 1.99576 -0.00000 -0.00000 -0.00001 -0.00001 1.99574 A53 2.09951 0.00000 -0.00007 0.00001 -0.00006 2.09946 A54 2.18787 -0.00000 0.00007 -0.00000 0.00007 2.18794 A55 2.12248 0.00000 0.00007 0.00000 0.00007 2.12255 A56 2.08041 -0.00001 -0.00003 -0.00001 -0.00003 2.08037 A57 2.08030 0.00000 -0.00004 0.00001 -0.00004 2.08026 A58 2.10507 -0.00000 0.00003 -0.00001 0.00002 2.10509 A59 2.10922 0.00000 0.00003 0.00001 0.00004 2.10926 A60 2.06888 -0.00000 -0.00006 -0.00001 -0.00006 2.06882 A61 2.08942 -0.00000 0.00001 0.00000 0.00001 2.08942 A62 2.09903 -0.00000 -0.00000 -0.00001 -0.00001 2.09902 A63 2.09474 0.00000 -0.00001 0.00001 -0.00000 2.09474 A64 2.09689 0.00000 -0.00002 0.00001 -0.00002 2.09688 A65 2.09248 -0.00000 0.00001 -0.00001 -0.00000 2.09248 A66 2.09381 0.00000 0.00002 0.00000 0.00002 2.09383 A67 2.08855 -0.00000 0.00001 -0.00001 0.00000 2.08855 A68 2.09424 0.00000 -0.00001 0.00001 -0.00000 2.09424 A69 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A70 2.10614 0.00000 0.00002 0.00000 0.00002 2.10617 A71 2.07939 -0.00000 -0.00001 -0.00000 -0.00001 2.07938 A72 2.09765 -0.00000 -0.00001 -0.00000 -0.00001 2.09764 A73 3.14177 -0.00000 -0.00002 0.00000 -0.00001 3.14176 A74 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D1 -0.00660 0.00000 0.00004 0.00006 0.00010 -0.00650 D2 3.08110 -0.00000 0.00006 -0.00001 0.00005 3.08115 D3 0.00139 -0.00000 0.00005 -0.00007 -0.00001 0.00138 D4 3.13565 0.00000 0.00031 0.00002 0.00034 3.13598 D5 -2.88277 -0.00000 0.00002 -0.00022 -0.00021 -2.88298 D6 -0.78082 -0.00000 0.00007 -0.00021 -0.00014 -0.78096 D7 1.29778 -0.00001 -0.00025 -0.00021 -0.00047 1.29731 D8 0.00216 0.00000 -0.00001 0.00006 0.00005 0.00221 D9 3.13620 0.00000 0.00000 0.00000 0.00001 3.13621 D10 -0.00449 -0.00000 0.00001 -0.00002 -0.00001 -0.00450 D11 3.13884 0.00000 0.00001 -0.00002 -0.00001 3.13883 D12 -0.00378 -0.00000 -0.00000 0.00005 0.00005 -0.00374 D13 -3.11404 -0.00000 -0.00000 -0.00002 -0.00002 -3.11406 D14 0.00099 -0.00000 0.00001 -0.00007 -0.00006 0.00093 D15 -3.13320 -0.00000 -0.00001 -0.00001 -0.00002 -3.13322 D16 0.00549 0.00000 -0.00001 -0.00002 -0.00002 0.00547 D17 -3.13775 -0.00000 -0.00000 -0.00002 -0.00002 -3.13777 D18 3.11246 0.00000 -0.00000 0.00005 0.00005 3.11252 D19 -0.03078 0.00000 0.00000 0.00005 0.00005 -0.03073 D20 1.78181 0.00000 0.00005 0.00005 0.00010 1.78192 D21 -0.33461 0.00000 0.00006 0.00003 0.00009 -0.33452 D22 -2.41160 -0.00000 0.00003 0.00003 0.00006 -2.41154 D23 -1.32174 -0.00000 0.00005 -0.00002 0.00002 -1.32171 D24 2.84502 -0.00000 0.00006 -0.00005 0.00001 2.84503 D25 0.76804 -0.00000 0.00002 -0.00004 -0.00002 0.76802 D26 0.01016 0.00000 -0.00013 -0.00003 -0.00016 0.01000 D27 -3.07987 0.00000 -0.00015 0.00003 -0.00011 -3.07998 D28 -0.00924 -0.00000 0.00017 -0.00002 0.00015 -0.00909 D29 -3.14106 -0.00000 0.00004 -0.00001 0.00003 -3.14103 D30 1.14056 0.00000 0.00004 -0.00009 -0.00005 1.14051 D31 -0.97555 0.00000 -0.00000 -0.00007 -0.00007 -0.97562 D32 -3.02447 0.00000 0.00021 -0.00009 0.00012 -3.02435 D33 -3.05096 0.00000 0.00004 -0.00007 -0.00003 -3.05099 D34 1.11612 0.00000 0.00000 -0.00005 -0.00005 1.11607 D35 -0.93280 -0.00000 0.00022 -0.00008 0.00014 -0.93266 D36 -0.96263 -0.00000 0.00005 -0.00009 -0.00004 -0.96267 D37 -3.07873 -0.00000 0.00001 -0.00007 -0.00006 -3.07879 D38 1.15553 -0.00000 0.00022 -0.00010 0.00013 1.15566 D39 -0.04303 0.00000 0.00011 0.00018 0.00029 -0.04274 D40 -3.13016 0.00000 0.00012 0.00017 0.00029 -3.12988 D41 2.00129 -0.00000 0.00016 0.00016 0.00032 2.00161 D42 -1.08585 -0.00000 0.00017 0.00015 0.00032 -1.08553 D43 -2.18311 0.00001 0.00023 0.00018 0.00041 -2.18269 D44 1.01294 0.00001 0.00024 0.00017 0.00041 1.01335 D45 0.10961 0.00000 -0.00059 0.00033 -0.00026 0.10935 D46 -3.02704 0.00000 -0.00027 0.00025 -0.00002 -3.02706 D47 -1.93569 0.00001 -0.00077 0.00036 -0.00042 -1.93610 D48 1.21085 0.00001 -0.00045 0.00028 -0.00018 1.21067 D49 2.24853 0.00000 -0.00074 0.00032 -0.00043 2.24810 D50 -0.88812 -0.00000 -0.00043 0.00024 -0.00019 -0.88831 D51 -3.11115 0.00000 0.00007 0.00001 0.00008 -3.11107 D52 -0.02818 0.00000 -0.00007 0.00008 0.00001 -0.02817 D53 -0.02188 0.00000 0.00006 0.00002 0.00008 -0.02180 D54 3.06109 0.00000 -0.00008 0.00009 0.00001 3.06110 D55 0.05437 -0.00000 0.00005 -0.00017 -0.00012 0.05425 D56 -3.12564 -0.00000 -0.00012 0.00003 -0.00009 -3.12573 D57 -3.03374 -0.00000 0.00006 -0.00018 -0.00012 -3.03386 D58 0.06944 -0.00000 -0.00010 0.00001 -0.00009 0.06935 D59 3.13925 0.00000 0.00003 0.00005 0.00007 3.13932 D60 -0.05357 -0.00000 -0.00003 -0.00003 -0.00006 -0.05363 D61 0.05401 0.00000 0.00016 -0.00002 0.00014 0.05415 D62 -3.13881 -0.00000 0.00011 -0.00010 0.00001 -3.13880 D63 -3.10954 -0.00000 -0.00003 -0.00006 -0.00009 -3.10962 D64 0.08521 -0.00000 0.00003 -0.00006 -0.00003 0.08518 D65 0.08402 0.00000 0.00002 0.00002 0.00005 0.08406 D66 -3.00442 -0.00000 0.00009 0.00001 0.00010 -3.00432 D67 -0.03684 -0.00000 -0.00006 0.00001 -0.00005 -0.03689 D68 3.04902 -0.00000 -0.00012 0.00001 -0.00011 3.04892 D69 3.06275 0.00000 -0.00006 0.00017 0.00011 3.06285 D70 -0.03960 0.00000 0.00010 -0.00003 0.00008 -0.03952 D71 0.07778 0.00000 0.00063 0.00000 0.00063 0.07842 D72 -3.12227 -0.00000 0.00065 -0.00007 0.00058 -3.12169 D73 -3.06868 0.00000 0.00032 0.00008 0.00039 -3.06828 D74 0.01445 0.00000 0.00034 0.00001 0.00034 0.01480 D75 0.00411 0.00000 -0.00014 0.00007 -0.00008 0.00404 D76 3.13536 0.00000 -0.00000 0.00005 0.00005 3.13541 D77 -3.12943 -0.00000 -0.00043 -0.00003 -0.00046 -3.12989 D78 0.00182 -0.00000 -0.00029 -0.00005 -0.00033 0.00148 D79 -3.07802 -0.00000 -0.00366 -0.00007 -0.00373 -3.08176 D80 0.06371 -0.00000 -0.00354 -0.00007 -0.00361 0.06009 D81 0.07448 -0.00000 -0.00381 -0.00006 -0.00386 0.07062 D82 -3.06697 -0.00000 -0.00369 -0.00005 -0.00374 -3.07072 D83 -3.13882 -0.00000 0.00001 -0.00001 -0.00001 -3.13883 D84 0.00818 -0.00000 -0.00027 -0.00002 -0.00029 0.00789 D85 0.00263 -0.00000 -0.00011 -0.00001 -0.00012 0.00251 D86 -3.13355 -0.00000 -0.00038 -0.00003 -0.00041 -3.13396 D87 3.13907 0.00000 -0.00001 0.00001 0.00000 3.13908 D88 -0.00122 0.00000 -0.00004 0.00001 -0.00003 -0.00125 D89 -0.00239 0.00000 0.00010 0.00001 0.00012 -0.00227 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 -3.14079 -0.00000 -0.00005 -0.00000 -0.00005 -3.14084 D93 3.13540 0.00000 0.00031 0.00001 0.00033 3.13572 D94 -0.00449 0.00000 0.00022 0.00001 0.00023 -0.00425 D95 -0.00109 0.00000 0.00003 0.00001 0.00004 -0.00105 D96 3.14104 0.00000 -0.00002 0.00001 -0.00001 3.14103 D97 3.13880 0.00000 0.00012 0.00001 0.00013 3.13893 D98 -0.00226 0.00000 0.00007 0.00001 0.00008 -0.00218 D99 0.00134 -0.00000 -0.00003 -0.00001 -0.00004 0.00129 D100 -3.14100 -0.00000 -0.00000 -0.00001 -0.00001 -3.14101 D101 -3.14079 -0.00000 0.00002 -0.00001 0.00001 -3.14079 D102 0.00005 -0.00000 0.00005 -0.00001 0.00004 0.00009 D103 0.00042 -0.00000 -0.00003 -0.00000 -0.00004 0.00038 D104 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D105 -3.14043 -0.00000 -0.00007 -0.00000 -0.00007 -3.14049 D106 -0.00015 -0.00000 -0.00004 0.00000 -0.00004 -0.00019 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.014739 0.000006 NO RMS Displacement 0.002357 0.000004 NO Predicted change in Energy=-3.593318D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189456 5.353073 7.722007 2 9 0 -0.346349 7.428658 1.441949 3 9 0 2.939246 10.161864 4.811642 4 8 0 2.709563 5.928130 5.037475 5 1 0 1.763002 5.738017 4.982028 6 7 0 5.190189 6.073459 1.646017 7 7 0 4.918971 8.140063 2.527579 8 7 0 4.747734 7.191441 3.476159 9 7 0 1.873726 7.725615 8.747457 10 7 0 -0.088355 9.148302 15.955258 11 6 0 5.182018 7.418982 1.452600 12 6 0 4.908856 5.969623 2.932411 13 6 0 4.402799 7.547050 4.830183 14 6 0 2.898909 7.320450 5.130328 15 6 0 2.005330 8.103169 4.112011 16 6 0 1.189492 7.402128 3.217965 17 6 0 0.433740 8.116673 2.299777 18 6 0 0.416222 9.513001 2.284487 19 6 0 1.252269 10.202439 3.146210 20 6 0 2.038096 9.495704 4.016879 21 6 0 2.546519 7.842479 6.468150 22 6 0 2.194124 7.120912 7.592511 23 6 0 1.762614 5.501330 9.344569 24 6 0 1.637954 6.847521 9.729034 25 6 0 1.270334 7.318495 11.073589 26 6 0 1.086472 6.427045 12.139639 27 6 0 0.736994 6.893258 13.397394 28 6 0 0.566771 8.268819 13.605928 29 6 0 0.750489 9.169691 12.546910 30 6 0 1.099366 8.692984 11.294048 31 6 0 0.205598 8.753784 14.901704 32 1 0 5.381672 7.882094 0.495538 33 1 0 4.813969 5.058635 3.505173 34 1 0 1.165311 6.319549 3.179596 35 1 0 -0.295253 10.012268 1.626603 36 1 0 2.557821 8.920204 6.594651 37 1 0 1.613071 4.618415 9.951355 38 1 0 1.218624 5.359606 12.001097 39 1 0 0.596867 6.198684 14.218229 40 1 0 0.618670 10.233585 12.711143 41 1 0 1.242678 9.381763 10.469230 42 1 0 4.658060 8.595088 4.970893 43 1 0 4.981363 6.931952 5.523589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083607 0.000000 3 F 5.670704 5.442461 0.000000 4 O 2.794264 4.951564 4.245970 0.000000 5 H 2.799559 4.454188 4.580721 0.967055 0.000000 6 N 6.814764 5.703636 5.639414 4.204357 4.794487 7 N 6.496126 5.422941 3.636473 4.009204 4.664150 8 N 5.286929 5.490352 3.725260 2.861434 3.645369 9 N 2.603879 7.641163 4.749872 4.206369 4.259256 10 N 9.347652 14.617109 11.591974 11.721597 11.639129 11 C 7.247680 5.528386 4.882273 4.602934 5.193474 12 C 5.542157 5.653976 4.998576 3.044652 3.761778 13 C 4.251478 5.835114 2.996595 2.351791 3.203777 14 C 3.330270 4.914015 2.859514 1.408200 1.953553 15 C 4.541916 3.621407 2.366412 2.466419 2.531718 16 C 5.048262 2.348136 3.635600 2.791756 2.492007 17 C 6.334083 1.348248 4.095098 4.179005 3.823534 18 C 7.072198 2.373999 3.629489 5.068497 4.831258 19 C 6.732948 3.626837 2.370907 4.895948 4.854084 20 C 5.559881 4.072901 1.373859 3.770951 3.889396 21 C 2.810124 5.814003 2.877116 2.395443 2.692808 22 C 1.772581 6.661691 4.187581 2.866464 2.985445 23 C 1.684304 8.403197 6.607001 4.430567 4.368957 24 C 2.562359 8.541134 6.071159 4.899423 4.876546 25 C 3.992589 9.767000 7.076863 6.359180 6.312507 26 C 4.678189 10.839593 8.430965 7.302333 7.222454 27 C 6.057378 12.016362 9.447160 8.643537 8.556030 28 C 6.764259 12.227103 9.303318 9.137219 9.066839 29 C 6.317981 11.293999 8.099965 8.410547 8.368333 30 C 5.010267 10.037553 6.896692 7.027223 7.000988 31 C 8.188319 13.536086 10.548217 10.562063 10.484289 32 H 8.295062 5.823360 5.458164 5.620261 6.149832 33 H 4.975586 6.041753 5.591458 2.744540 3.457031 34 H 4.755676 2.556297 4.535836 2.447374 1.985995 35 H 8.064479 2.590704 4.541898 6.110904 5.810723 36 H 3.759129 6.099939 2.205974 3.376437 3.654942 37 H 2.417010 9.173156 7.674973 5.202294 5.096096 38 H 4.387843 10.873165 8.815355 7.144098 7.050309 39 H 6.741831 12.869958 10.472698 9.424591 9.320916 40 H 7.153896 11.653051 8.233609 9.044001 9.014368 41 H 4.967289 9.371842 5.957785 6.601764 6.607344 42 H 4.916635 6.233628 2.331195 3.303595 4.067474 43 H 3.888528 6.729860 3.887087 2.530818 3.475143 6 7 8 9 10 6 N 0.000000 7 N 2.263087 0.000000 8 N 2.189765 1.352409 0.000000 9 N 8.009931 6.937735 6.027591 0.000000 10 N 15.558666 14.366365 13.525716 7.604354 0.000000 11 C 1.359378 1.320882 2.082106 8.015844 15.527217 12 C 1.320886 2.207896 1.347019 6.790455 14.306316 13 C 3.595883 2.433122 1.441812 4.666168 12.103791 14 C 4.352629 3.395103 2.484165 3.781373 11.377342 15 C 4.510452 3.316790 2.959111 4.652658 12.072213 16 C 4.499107 3.863962 3.573814 5.581048 12.919777 17 C 5.217848 4.491074 4.566232 6.618086 13.704343 18 C 5.918518 4.713683 5.056850 6.862146 13.684940 19 C 5.899684 4.252153 4.625284 6.155878 12.922081 20 C 5.221919 3.514999 3.597798 5.053573 12.131256 21 C 5.776798 4.609250 3.771102 2.379401 9.932420 22 C 6.740501 5.840976 4.844611 1.342468 8.902559 23 C 8.446497 7.962214 6.797474 2.305717 7.773526 24 C 8.862997 8.018522 6.991957 1.337958 6.858542 25 C 10.285645 9.328549 8.356399 2.437359 5.387478 26 C 11.273048 10.488764 9.436367 3.716578 4.831606 27 C 12.593565 11.713084 10.705412 4.858692 3.508432 28 C 13.009038 11.903279 11.011513 5.060429 2.592688 29 C 12.170746 10.900614 10.107916 4.216973 3.510122 30 C 10.801910 9.578418 8.756976 2.832060 4.831653 31 C 14.413311 13.255622 12.394152 6.458679 1.162768 32 H 2.152076 2.099960 3.124577 8.967962 16.447718 33 H 2.151249 3.234489 2.134031 6.575664 13.991525 34 H 4.314171 4.222484 3.698906 5.786186 13.145002 35 H 6.753123 5.612935 6.067095 7.787157 14.356169 36 H 6.286676 4.767045 4.184416 2.555309 9.730121 37 H 9.159234 8.856830 7.640337 3.342455 7.711133 38 H 11.113532 10.543768 9.406636 4.075945 5.630080 39 H 13.385619 12.614310 11.558864 5.821617 3.490995 40 H 12.674480 11.250795 10.563557 4.855500 3.493137 41 H 10.216497 8.838935 8.123175 2.470941 5.650014 42 H 4.206730 2.498981 2.052437 4.771890 11.978764 43 H 3.976957 3.231021 2.076990 4.547597 11.808216 11 12 13 14 15 11 C 0.000000 12 C 2.089282 0.000000 13 C 3.468667 2.519110 0.000000 14 C 4.329893 3.270392 1.550200 0.000000 15 C 4.199039 3.791298 2.563766 1.564641 0.000000 16 C 4.365440 3.995909 3.597999 2.566303 1.398703 17 C 4.873461 5.003670 4.741398 3.837062 2.398806 18 C 5.271600 5.758394 5.122336 4.366901 2.802274 19 C 5.104789 5.597595 4.451145 3.867041 2.430392 20 C 4.557691 4.674461 3.170258 2.590849 1.396166 21 C 5.681632 4.646469 2.493188 1.478668 2.431508 22 C 6.834827 5.514687 3.562344 2.568829 3.621374 23 C 8.812087 7.157786 5.615623 4.728656 5.848772 24 C 9.021436 7.593655 5.668549 4.791844 5.767371 25 C 10.386279 9.018707 6.988898 6.162355 7.044111 26 C 11.487829 9.979624 8.104355 7.294761 8.252060 27 C 12.755889 11.303689 9.341449 8.555743 9.449386 28 C 13.027897 11.750063 9.604673 8.841610 9.603715 29 C 12.074235 10.953130 8.690236 7.939842 8.594162 30 C 10.730574 9.583626 7.348972 6.566099 7.262941 31 C 14.402251 13.158122 10.977624 10.236609 10.958093 32 H 1.081806 3.133601 4.456411 5.287801 4.952518 33 H 3.149564 1.080259 2.849022 3.379999 4.186394 34 H 4.508348 3.767981 3.835691 2.795089 2.180901 35 H 6.062665 6.717951 6.197734 5.452031 3.887749 36 H 5.964961 5.257879 2.898765 2.195403 2.671384 37 H 9.633763 7.871057 6.525787 5.674212 6.811411 38 H 11.455143 9.809740 8.145298 7.340009 8.389500 39 H 13.618884 12.083683 10.219520 9.441806 10.380099 40 H 12.470000 11.498289 9.145852 8.435318 8.966970 41 H 10.033470 9.049155 6.719478 5.957851 6.529217 42 H 3.746483 3.333373 1.087814 2.178242 2.831368 43 H 4.104925 2.765056 1.092655 2.154577 3.495865 16 17 18 19 20 16 C 0.000000 17 C 1.387373 0.000000 18 C 2.434156 1.396521 0.000000 19 C 2.801933 2.395174 1.384510 0.000000 20 C 2.396133 2.724725 2.373175 1.369329 0.000000 21 C 3.549526 4.681276 4.983156 4.275485 3.000062 22 C 4.497224 5.665998 6.087541 5.491129 4.295245 23 C 6.440247 7.631188 8.231102 7.796187 6.664472 24 C 6.550018 7.632480 8.001169 7.398500 6.308859 25 C 7.856485 8.849676 9.099104 8.435686 7.424746 26 C 8.975392 10.005188 10.348738 9.755145 8.735072 27 C 10.202180 11.168966 11.422025 10.784385 9.821387 28 C 10.442639 11.307957 11.390596 10.659010 9.778543 29 C 9.505063 10.305965 10.273604 9.470560 8.632823 30 C 8.179092 9.037262 9.072558 8.287889 7.381244 31 C 11.802745 12.620085 12.641794 11.890575 11.062907 32 H 5.021589 5.271844 5.524119 5.427894 5.116941 33 H 4.325654 5.476403 6.377432 6.266840 5.258793 34 H 1.083529 2.130477 3.400072 3.884007 3.398641 35 H 3.398489 2.139596 1.090080 2.177199 3.380056 36 H 3.947010 4.858325 4.849265 3.903887 2.691880 37 H 7.298426 8.495604 9.174437 8.810307 7.693283 38 H 9.017547 10.115981 10.597502 10.092729 9.029206 39 H 11.081754 12.072895 12.386748 11.791912 10.817348 40 H 9.922873 10.626008 10.453487 9.585946 8.840218 41 H 7.516823 8.306311 8.227410 7.368868 6.502192 42 H 4.065326 5.020819 5.104169 4.184789 2.930096 43 H 4.462651 5.698895 6.163936 5.500378 4.183996 21 22 23 24 25 21 C 0.000000 22 C 1.381677 0.000000 23 C 3.790682 2.424655 0.000000 24 C 3.528286 2.224589 1.405554 0.000000 25 C 4.807627 3.606984 2.556157 1.471323 0.000000 26 C 6.025029 4.731248 3.021015 2.508375 1.401767 27 C 7.224252 5.989300 4.406217 3.777656 2.421848 28 C 7.419504 6.334599 5.219983 4.265891 2.794791 29 C 6.475997 5.552265 4.973556 3.757724 2.422362 30 C 5.109492 4.167887 3.798292 2.478927 1.402516 31 C 8.799729 7.748858 6.624538 5.695788 4.224711 32 H 6.611487 7.817090 9.852460 10.017146 11.362918 33 H 4.655143 5.274743 6.603430 7.212741 8.657092 34 H 3.878355 4.601572 6.247651 6.587662 7.957641 35 H 6.018656 7.081596 9.173351 8.910797 9.947513 36 H 1.085183 2.089367 4.459048 3.868661 4.927879 37 H 4.837214 3.487730 1.081708 2.240303 2.944030 38 H 6.208177 4.846589 2.715355 2.748090 2.167993 39 H 8.158856 6.877635 5.059429 4.653785 3.405333 40 H 6.957654 6.194447 5.919177 4.625726 3.406463 41 H 4.480852 3.780504 4.073445 2.669554 2.150137 42 H 2.695702 3.888066 6.089662 5.900419 7.095723 43 H 2.765813 3.476327 5.196817 5.373200 6.687575 26 27 28 29 30 26 C 0.000000 27 C 1.386159 0.000000 28 C 2.410856 1.401654 0.000000 29 C 2.793002 2.430155 1.402441 0.000000 30 C 2.418609 2.791843 2.410054 1.385145 0.000000 31 C 3.717346 2.450896 1.429920 2.452538 3.717216 32 H 12.496039 13.748044 13.971942 12.974642 11.644892 33 H 9.503724 10.855579 11.417935 10.731527 9.363405 34 H 8.961035 10.242851 10.623856 9.800100 8.454696 35 H 11.193163 12.220690 12.136182 11.002573 9.856215 36 H 6.255206 7.328113 7.317554 6.225599 4.925755 37 H 2.887392 4.221090 5.270303 5.309902 4.320744 38 H 1.084474 2.129249 3.385841 3.877346 3.409626 39 H 2.147649 1.084361 2.158999 3.412299 3.876192 40 H 3.877525 3.412144 2.159545 1.084536 2.147714 41 H 3.397797 3.875889 3.396229 2.145689 1.084104 42 H 8.297444 9.448646 9.560802 8.543730 7.256458 43 H 7.693973 8.944997 9.305914 8.499107 7.174213 31 32 33 34 35 31 C 0.000000 32 H 15.332619 0.000000 33 H 12.836360 4.165587 0.000000 34 H 12.010594 5.236737 3.874095 0.000000 35 H 13.344023 6.168016 7.360140 4.263942 0.000000 36 H 8.635264 6.800807 5.435696 4.512770 5.832163 37 H 6.602136 10.689548 7.210604 6.996504 10.101329 38 H 4.578230 12.492870 9.230266 8.873737 11.470362 39 H 2.673717 14.630122 11.569495 11.053920 13.186672 40 H 2.675631 13.320537 11.363561 10.318376 11.124354 41 H 4.595293 10.902055 8.941009 7.907080 8.997489 42 H 10.884421 4.589202 3.831337 4.537193 6.142311 43 H 10.680639 5.132671 2.758866 4.520132 7.246897 36 37 38 39 40 36 H 0.000000 37 H 5.537636 0.000000 38 H 6.610671 2.215038 0.000000 39 H 8.328923 4.662202 2.450777 0.000000 40 H 6.549561 6.335250 4.961832 4.307227 0.000000 41 H 4.117646 4.805712 4.304061 4.960247 2.478136 42 H 2.674564 7.063349 8.468874 10.380234 8.883288 43 H 3.312684 6.025194 7.654318 9.765155 9.032984 41 42 43 41 H 0.000000 42 H 6.520384 0.000000 43 H 6.666236 1.782139 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148663 0.0583645 0.0552045 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5925732707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.003444 -0.001869 0.001060 Rot= 1.000000 0.000032 -0.000009 -0.000125 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 943 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2526 1383. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642218 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010406 -0.000016731 0.000007669 2 9 0.000001573 0.000000349 0.000003104 3 9 0.000021164 0.000010917 0.000017754 4 8 -0.000020794 -0.000031030 -0.000009567 5 1 0.000017200 0.000002373 0.000009718 6 7 -0.000006542 -0.000005039 0.000008203 7 7 -0.000004402 -0.000012828 -0.000013822 8 7 -0.000007482 -0.000005138 0.000016945 9 7 0.000002608 -0.000009688 -0.000017893 10 7 0.000000282 0.000004319 0.000011681 11 6 0.000008501 0.000024348 -0.000012228 12 6 0.000001433 -0.000006454 -0.000011418 13 6 0.000002658 -0.000013814 0.000005145 14 6 0.000001882 0.000056568 -0.000017759 15 6 0.000012800 -0.000031564 0.000012061 16 6 -0.000000765 0.000015116 -0.000009790 17 6 -0.000010386 -0.000013853 -0.000009634 18 6 -0.000000715 0.000010796 0.000005551 19 6 0.000019597 0.000006948 0.000018601 20 6 -0.000041947 -0.000005947 -0.000039121 21 6 -0.000008128 -0.000011938 0.000014296 22 6 0.000006851 0.000030680 0.000008409 23 6 0.000009043 0.000009030 -0.000009275 24 6 -0.000003156 -0.000007532 0.000006638 25 6 -0.000002127 -0.000002357 0.000006458 26 6 0.000003974 -0.000007133 -0.000008935 27 6 -0.000000843 -0.000002097 0.000012875 28 6 0.000000264 0.000000662 0.000007516 29 6 0.000001667 0.000010256 -0.000003210 30 6 0.000002836 0.000001810 0.000001886 31 6 0.000006663 -0.000008549 -0.000018770 32 1 -0.000001999 -0.000000744 -0.000000705 33 1 -0.000002228 0.000005858 0.000003782 34 1 0.000002891 0.000003038 0.000013238 35 1 -0.000001491 -0.000005377 -0.000000985 36 1 -0.000003782 -0.000000444 -0.000007083 37 1 0.000002657 0.000000518 -0.000001136 38 1 -0.000001201 0.000004841 0.000002728 39 1 0.000002096 0.000001475 -0.000003191 40 1 0.000002533 -0.000002989 -0.000001136 41 1 0.000000645 -0.000000762 0.000001294 42 1 0.000001374 -0.000003543 -0.000000997 43 1 -0.000004799 0.000005649 0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056568 RMS 0.000012150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029640 RMS 0.000005618 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= -4.72D-08 DEPred=-3.59D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.74D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00284 0.00575 0.00920 0.01181 Eigenvalues --- 0.01229 0.01487 0.01559 0.01705 0.01782 Eigenvalues --- 0.01799 0.01839 0.02006 0.02047 0.02064 Eigenvalues --- 0.02065 0.02127 0.02131 0.02147 0.02169 Eigenvalues --- 0.02171 0.02186 0.02199 0.02206 0.02244 Eigenvalues --- 0.02267 0.02297 0.02354 0.02429 0.02459 Eigenvalues --- 0.02476 0.02515 0.02601 0.03674 0.04594 Eigenvalues --- 0.05520 0.06451 0.06582 0.07070 0.07522 Eigenvalues --- 0.07987 0.08443 0.09421 0.12209 0.13111 Eigenvalues --- 0.15728 0.15858 0.15969 0.15999 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16073 0.16340 Eigenvalues --- 0.16584 0.17658 0.20211 0.22039 0.22272 Eigenvalues --- 0.22910 0.23077 0.23600 0.23796 0.23825 Eigenvalues --- 0.23958 0.24072 0.24422 0.24935 0.24947 Eigenvalues --- 0.25029 0.25083 0.25480 0.25840 0.26463 Eigenvalues --- 0.27305 0.28071 0.31242 0.33020 0.34384 Eigenvalues --- 0.34484 0.34936 0.35033 0.35187 0.35321 Eigenvalues --- 0.35362 0.35442 0.35509 0.35555 0.35716 Eigenvalues --- 0.35804 0.35935 0.36436 0.36630 0.38686 Eigenvalues --- 0.39773 0.41162 0.41669 0.41933 0.42360 Eigenvalues --- 0.43751 0.44668 0.45086 0.45482 0.46144 Eigenvalues --- 0.46460 0.46716 0.46818 0.47111 0.48504 Eigenvalues --- 0.48948 0.49832 0.51595 0.52097 0.52402 Eigenvalues --- 0.53876 0.54092 0.55402 0.55873 0.57430 Eigenvalues --- 0.60643 0.67748 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.19366910D-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: 1.80331 -0.80331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00174869 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000203 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 3.34969 0.00001 0.00001 0.00003 0.00004 3.34973 R2 3.18287 -0.00001 0.00004 -0.00002 0.00001 3.18289 R3 2.54782 -0.00000 -0.00002 -0.00000 -0.00002 2.54780 R4 2.59622 0.00003 0.00002 0.00005 0.00007 2.59629 R5 1.82747 -0.00002 -0.00001 -0.00002 -0.00003 1.82744 R6 2.66111 0.00003 -0.00001 0.00004 0.00003 2.66114 R7 2.56885 0.00001 -0.00000 0.00001 0.00001 2.56887 R8 2.49611 0.00000 -0.00002 -0.00000 -0.00002 2.49609 R9 2.55568 0.00001 -0.00000 0.00001 0.00001 2.55569 R10 2.49611 -0.00001 0.00000 -0.00001 -0.00001 2.49610 R11 2.54550 -0.00000 0.00002 -0.00000 0.00001 2.54551 R12 2.72463 0.00000 -0.00001 0.00000 -0.00001 2.72462 R13 2.53690 -0.00001 -0.00004 -0.00001 -0.00004 2.53685 R14 2.52837 0.00001 0.00002 0.00000 0.00002 2.52839 R15 2.19731 0.00001 0.00000 0.00000 0.00001 2.19732 R16 2.04432 -0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92945 -0.00000 -0.00005 -0.00000 -0.00005 2.92940 R19 2.05567 -0.00000 -0.00001 -0.00000 -0.00001 2.05566 R20 2.06482 -0.00000 -0.00001 -0.00000 -0.00001 2.06481 R21 2.95674 -0.00002 0.00009 -0.00006 0.00003 2.95677 R22 2.79428 0.00001 0.00000 0.00001 0.00001 2.79429 R23 2.64316 -0.00001 0.00000 -0.00001 -0.00001 2.64316 R24 2.63837 0.00000 -0.00001 0.00001 0.00000 2.63837 R25 2.62176 -0.00000 -0.00001 0.00000 -0.00001 2.62175 R26 2.04757 -0.00000 -0.00001 -0.00000 -0.00001 2.04756 R27 2.63904 0.00001 0.00004 0.00000 0.00004 2.63908 R28 2.61634 0.00001 -0.00002 0.00002 0.00000 2.61635 R29 2.05995 -0.00000 -0.00001 0.00000 -0.00000 2.05995 R30 2.58766 -0.00002 -0.00002 -0.00001 -0.00003 2.58763 R31 2.61099 -0.00000 0.00002 -0.00001 0.00001 2.61100 R32 2.05070 -0.00000 -0.00001 -0.00000 -0.00001 2.05069 R33 2.65611 -0.00001 -0.00002 0.00001 -0.00002 2.65610 R34 2.04413 -0.00000 -0.00000 -0.00000 -0.00000 2.04413 R35 2.78040 0.00000 0.00004 0.00000 0.00004 2.78043 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65037 0.00000 0.00002 0.00000 0.00002 2.65039 R38 2.61946 0.00001 -0.00001 0.00001 -0.00000 2.61946 R39 2.04936 -0.00001 -0.00002 -0.00001 -0.00003 2.04933 R40 2.64874 0.00000 0.00001 -0.00000 0.00001 2.64875 R41 2.04914 -0.00000 -0.00000 -0.00000 -0.00001 2.04914 R42 2.65023 0.00001 0.00000 0.00001 0.00001 2.65024 R43 2.70216 -0.00001 -0.00002 -0.00001 -0.00003 2.70213 R44 2.61754 -0.00000 -0.00001 -0.00000 -0.00001 2.61753 R45 2.04948 -0.00000 -0.00000 -0.00000 -0.00001 2.04947 R46 2.04866 -0.00000 -0.00001 -0.00000 -0.00001 2.04865 A1 1.55405 -0.00000 -0.00000 -0.00001 -0.00001 1.55404 A2 1.90685 0.00000 0.00004 -0.00001 0.00003 1.90687 A3 1.78759 0.00001 -0.00000 0.00001 0.00001 1.78760 A4 1.78556 0.00001 -0.00000 0.00002 0.00001 1.78558 A5 1.91554 -0.00001 -0.00001 -0.00001 -0.00001 1.91553 A6 2.11295 0.00000 -0.00002 -0.00000 -0.00002 2.11293 A7 2.25418 0.00001 0.00003 0.00001 0.00004 2.25422 A8 1.95799 0.00000 0.00003 0.00001 0.00003 1.95802 A9 2.01058 -0.00001 0.00001 -0.00002 -0.00001 2.01057 A10 2.15136 0.00001 0.00001 0.00001 0.00002 2.15138 A11 2.12122 0.00001 -0.00002 0.00001 -0.00000 2.12121 A12 1.92549 0.00000 0.00001 -0.00000 0.00001 1.92549 A13 2.21600 0.00001 -0.00001 0.00003 0.00002 2.21602 A14 2.14170 -0.00001 -0.00000 -0.00002 -0.00002 2.14167 A15 1.95829 0.00000 -0.00001 -0.00000 -0.00001 1.95828 A16 1.87859 -0.00000 0.00001 -0.00002 -0.00001 1.87858 A17 1.90757 0.00001 0.00002 0.00003 0.00005 1.90762 A18 1.92136 0.00000 0.00001 -0.00000 0.00000 1.92137 A19 1.88444 -0.00000 -0.00003 0.00000 -0.00003 1.88441 A20 1.91348 -0.00000 0.00001 -0.00001 -0.00000 1.91348 A21 1.83610 -0.00000 -0.00000 -0.00004 -0.00004 1.83606 A22 1.95509 0.00000 -0.00001 0.00004 0.00002 1.95512 A23 1.95700 -0.00000 0.00005 -0.00006 -0.00002 1.95698 A24 1.93361 -0.00000 0.00005 0.00003 0.00008 1.93369 A25 1.93346 0.00000 0.00015 -0.00001 0.00014 1.93360 A26 1.85056 0.00000 -0.00023 0.00005 -0.00018 1.85038 A27 2.09254 0.00001 -0.00002 0.00004 0.00001 2.09256 A28 2.12928 -0.00000 -0.00000 -0.00001 -0.00001 2.12926 A29 2.06013 -0.00000 0.00002 -0.00003 -0.00000 2.06013 A30 2.07445 0.00001 -0.00001 0.00001 -0.00000 2.07445 A31 2.13699 -0.00002 -0.00002 -0.00004 -0.00006 2.13693 A32 2.07030 0.00001 0.00003 0.00003 0.00006 2.07036 A33 2.06399 0.00000 0.00001 0.00000 0.00001 2.06400 A34 2.08979 0.00001 -0.00001 0.00001 -0.00000 2.08979 A35 2.12827 -0.00001 -0.00001 -0.00001 -0.00002 2.12825 A36 2.07545 0.00000 0.00001 0.00002 0.00003 2.07548 A37 2.06320 -0.00001 -0.00001 -0.00003 -0.00004 2.06315 A38 2.14324 0.00000 0.00000 0.00001 0.00001 2.14325 A39 2.07748 -0.00001 0.00000 -0.00005 -0.00004 2.07744 A40 2.04834 -0.00001 0.00001 -0.00004 -0.00003 2.04831 A41 2.08747 -0.00000 -0.00001 -0.00001 -0.00002 2.08745 A42 2.14675 0.00001 -0.00001 0.00005 0.00004 2.14679 A43 2.23022 -0.00000 0.00002 -0.00003 -0.00001 2.23021 A44 2.04160 -0.00000 -0.00004 -0.00001 -0.00004 2.04155 A45 2.01136 0.00001 0.00002 0.00003 0.00005 2.01141 A46 1.96683 -0.00000 -0.00001 -0.00000 -0.00002 1.96681 A47 2.19071 -0.00001 -0.00000 -0.00003 -0.00003 2.19068 A48 2.12437 0.00001 0.00001 0.00004 0.00005 2.12441 A49 1.95011 0.00001 -0.00000 0.00002 0.00001 1.95013 A50 2.09853 -0.00000 -0.00007 -0.00001 -0.00007 2.09846 A51 2.23451 -0.00000 0.00007 -0.00001 0.00006 2.23458 A52 1.99574 -0.00000 -0.00001 -0.00001 -0.00002 1.99572 A53 2.09946 0.00000 -0.00005 0.00001 -0.00003 2.09942 A54 2.18794 0.00000 0.00006 -0.00000 0.00006 2.18800 A55 2.12255 0.00000 0.00006 -0.00000 0.00006 2.12261 A56 2.08037 -0.00000 -0.00003 -0.00000 -0.00003 2.08034 A57 2.08026 0.00000 -0.00003 0.00001 -0.00002 2.08023 A58 2.10509 -0.00000 0.00002 -0.00000 0.00001 2.10510 A59 2.10926 0.00000 0.00004 0.00001 0.00004 2.10931 A60 2.06882 -0.00000 -0.00005 -0.00000 -0.00006 2.06876 A61 2.08942 -0.00000 0.00001 -0.00000 0.00000 2.08943 A62 2.09902 -0.00000 -0.00001 -0.00000 -0.00001 2.09901 A63 2.09474 0.00000 -0.00000 0.00001 0.00000 2.09475 A64 2.09688 0.00000 -0.00001 0.00001 -0.00001 2.09687 A65 2.09248 -0.00000 -0.00000 -0.00001 -0.00001 2.09247 A66 2.09383 0.00000 0.00002 0.00000 0.00002 2.09385 A67 2.08855 -0.00000 0.00000 -0.00001 -0.00000 2.08855 A68 2.09424 0.00000 -0.00000 0.00001 0.00001 2.09424 A69 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A70 2.10617 0.00000 0.00002 0.00000 0.00002 2.10619 A71 2.07938 -0.00000 -0.00001 -0.00000 -0.00001 2.07937 A72 2.09764 -0.00000 -0.00001 -0.00000 -0.00001 2.09763 A73 3.14176 0.00000 -0.00001 -0.00000 -0.00001 3.14175 A74 3.14131 0.00000 0.00001 0.00002 0.00003 3.14134 D1 -0.00650 -0.00000 0.00008 -0.00028 -0.00020 -0.00671 D2 3.08115 -0.00000 0.00004 -0.00020 -0.00016 3.08099 D3 0.00138 0.00000 -0.00001 0.00028 0.00027 0.00165 D4 3.13598 0.00000 0.00027 0.00011 0.00038 3.13636 D5 -2.88298 -0.00001 -0.00017 -0.00033 -0.00049 -2.88348 D6 -0.78096 -0.00001 -0.00011 -0.00030 -0.00041 -0.78137 D7 1.29731 -0.00000 -0.00038 -0.00026 -0.00063 1.29668 D8 0.00221 -0.00000 0.00004 -0.00016 -0.00012 0.00209 D9 3.13621 0.00000 0.00001 0.00001 0.00002 3.13623 D10 -0.00450 0.00000 -0.00001 0.00008 0.00007 -0.00443 D11 3.13883 0.00000 -0.00001 0.00005 0.00004 3.13888 D12 -0.00374 -0.00000 0.00004 -0.00010 -0.00006 -0.00380 D13 -3.11406 -0.00000 -0.00002 -0.00011 -0.00013 -3.11418 D14 0.00093 0.00000 -0.00005 0.00016 0.00012 0.00104 D15 -3.13322 -0.00000 -0.00002 -0.00001 -0.00002 -3.13324 D16 0.00547 0.00000 -0.00002 0.00001 -0.00001 0.00546 D17 -3.13777 0.00000 -0.00002 0.00004 0.00002 -3.13775 D18 3.11252 0.00000 0.00004 0.00002 0.00006 3.11257 D19 -0.03073 0.00000 0.00004 0.00005 0.00009 -0.03064 D20 1.78192 -0.00000 0.00008 -0.00002 0.00006 1.78198 D21 -0.33452 -0.00000 0.00007 -0.00001 0.00007 -0.33446 D22 -2.41154 0.00000 0.00005 -0.00000 0.00005 -2.41149 D23 -1.32171 -0.00000 0.00002 -0.00003 -0.00001 -1.32173 D24 2.84503 -0.00000 0.00001 -0.00002 -0.00001 2.84503 D25 0.76802 -0.00000 -0.00002 -0.00001 -0.00003 0.76799 D26 0.01000 0.00000 -0.00013 0.00020 0.00008 0.01008 D27 -3.07998 0.00000 -0.00009 0.00012 0.00003 -3.07995 D28 -0.00909 0.00000 0.00012 0.00001 0.00013 -0.00896 D29 -3.14103 -0.00000 0.00003 -0.00007 -0.00005 -3.14108 D30 1.14051 0.00001 -0.00004 0.00023 0.00019 1.14070 D31 -0.97562 0.00000 -0.00006 0.00020 0.00014 -0.97547 D32 -3.02435 -0.00000 0.00010 0.00013 0.00022 -3.02412 D33 -3.05099 0.00000 -0.00003 0.00020 0.00018 -3.05081 D34 1.11607 0.00000 -0.00004 0.00017 0.00013 1.11620 D35 -0.93266 -0.00000 0.00011 0.00010 0.00021 -0.93245 D36 -0.96267 0.00000 -0.00003 0.00019 0.00016 -0.96251 D37 -3.07879 -0.00000 -0.00005 0.00016 0.00011 -3.07868 D38 1.15566 -0.00001 0.00010 0.00009 0.00019 1.15585 D39 -0.04274 0.00000 0.00023 -0.00005 0.00018 -0.04256 D40 -3.12988 0.00000 0.00023 -0.00003 0.00020 -3.12967 D41 2.00161 -0.00000 0.00026 -0.00006 0.00020 2.00180 D42 -1.08553 -0.00000 0.00025 -0.00004 0.00022 -1.08531 D43 -2.18269 0.00000 0.00033 -0.00003 0.00030 -2.18239 D44 1.01335 0.00000 0.00033 -0.00000 0.00033 1.01368 D45 0.10935 0.00000 -0.00021 0.00009 -0.00012 0.10923 D46 -3.02706 0.00000 -0.00002 0.00006 0.00004 -3.02702 D47 -1.93610 0.00001 -0.00033 0.00019 -0.00015 -1.93625 D48 1.21067 0.00000 -0.00014 0.00015 0.00001 1.21068 D49 2.24810 0.00000 -0.00034 0.00013 -0.00022 2.24788 D50 -0.88831 0.00000 -0.00015 0.00010 -0.00006 -0.88837 D51 -3.11107 0.00000 0.00006 0.00003 0.00009 -3.11098 D52 -0.02817 0.00000 0.00001 0.00009 0.00010 -0.02807 D53 -0.02180 0.00000 0.00006 0.00000 0.00007 -0.02173 D54 3.06110 0.00000 0.00001 0.00007 0.00007 3.06118 D55 0.05425 0.00000 -0.00010 0.00006 -0.00003 0.05422 D56 -3.12573 -0.00000 -0.00007 -0.00008 -0.00015 -3.12589 D57 -3.03386 0.00000 -0.00010 0.00008 -0.00001 -3.03387 D58 0.06935 0.00000 -0.00007 -0.00006 -0.00013 0.06921 D59 3.13932 0.00000 0.00006 -0.00000 0.00006 3.13937 D60 -0.05363 0.00000 -0.00005 0.00005 -0.00000 -0.05363 D61 0.05415 -0.00000 0.00011 -0.00006 0.00005 0.05420 D62 -3.13880 -0.00000 0.00001 -0.00001 -0.00001 -3.13880 D63 -3.10962 0.00000 -0.00007 0.00001 -0.00006 -3.10968 D64 0.08518 -0.00000 -0.00003 -0.00001 -0.00004 0.08514 D65 0.08406 0.00000 0.00004 -0.00004 0.00000 0.08407 D66 -3.00432 -0.00000 0.00008 -0.00006 0.00002 -3.00430 D67 -0.03689 -0.00000 -0.00004 -0.00002 -0.00006 -0.03695 D68 3.04892 -0.00000 -0.00009 0.00000 -0.00008 3.04883 D69 3.06285 -0.00000 0.00009 -0.00008 0.00001 3.06286 D70 -0.03952 0.00000 0.00006 0.00007 0.00013 -0.03939 D71 0.07842 -0.00000 0.00051 -0.00020 0.00031 0.07872 D72 -3.12169 -0.00000 0.00047 -0.00011 0.00036 -3.12133 D73 -3.06828 -0.00000 0.00032 -0.00017 0.00015 -3.06813 D74 0.01480 -0.00000 0.00028 -0.00008 0.00020 0.01500 D75 0.00404 -0.00000 -0.00006 -0.00023 -0.00029 0.00375 D76 3.13541 -0.00000 0.00004 -0.00014 -0.00010 3.13531 D77 -3.12989 -0.00000 -0.00037 -0.00005 -0.00041 -3.13030 D78 0.00148 -0.00000 -0.00027 0.00004 -0.00022 0.00126 D79 -3.08176 -0.00000 -0.00300 0.00003 -0.00297 -3.08472 D80 0.06009 -0.00000 -0.00290 0.00001 -0.00290 0.05720 D81 0.07062 -0.00000 -0.00310 -0.00006 -0.00317 0.06745 D82 -3.07072 -0.00000 -0.00301 -0.00009 -0.00309 -3.07381 D83 -3.13883 -0.00000 -0.00001 -0.00002 -0.00003 -3.13885 D84 0.00789 -0.00000 -0.00023 -0.00002 -0.00026 0.00763 D85 0.00251 -0.00000 -0.00010 0.00000 -0.00010 0.00241 D86 -3.13396 -0.00000 -0.00033 0.00000 -0.00033 -3.13429 D87 3.13908 0.00000 0.00000 0.00002 0.00002 3.13910 D88 -0.00125 0.00000 -0.00002 0.00002 -0.00000 -0.00125 D89 -0.00227 0.00000 0.00010 -0.00000 0.00009 -0.00218 D90 3.14060 0.00000 0.00007 -0.00000 0.00007 3.14066 D91 -0.00086 -0.00000 0.00004 -0.00000 0.00004 -0.00083 D92 -3.14084 -0.00000 -0.00004 -0.00000 -0.00004 -3.14088 D93 3.13572 0.00000 0.00026 -0.00000 0.00026 3.13598 D94 -0.00425 0.00000 0.00019 -0.00000 0.00019 -0.00407 D95 -0.00105 0.00000 0.00003 0.00000 0.00003 -0.00102 D96 3.14103 0.00000 -0.00001 0.00001 -0.00000 3.14102 D97 3.13893 0.00000 0.00010 0.00000 0.00011 3.13903 D98 -0.00218 0.00000 0.00007 0.00001 0.00007 -0.00211 D99 0.00129 -0.00000 -0.00003 -0.00000 -0.00004 0.00126 D100 -3.14101 -0.00000 -0.00001 -0.00000 -0.00001 -3.14102 D101 -3.14079 -0.00000 0.00001 -0.00001 -0.00000 -3.14079 D102 0.00009 -0.00000 0.00003 -0.00001 0.00002 0.00012 D103 0.00038 0.00000 -0.00003 0.00000 -0.00003 0.00035 D104 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D105 -3.14049 -0.00000 -0.00006 0.00000 -0.00005 -3.14055 D106 -0.00019 -0.00000 -0.00003 0.00000 -0.00003 -0.00021 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010930 0.000006 NO RMS Displacement 0.001749 0.000004 NO Predicted change in Energy=-2.596870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190870 5.353027 7.722282 2 9 0 -0.347286 7.427519 1.443194 3 9 0 2.939135 10.161765 4.811260 4 8 0 2.710463 5.928016 5.037682 5 1 0 1.763947 5.737552 4.982904 6 7 0 5.190143 6.074339 1.645377 7 7 0 4.918638 8.140767 2.527246 8 7 0 4.747803 7.191991 3.475749 9 7 0 1.873853 7.725520 8.747417 10 7 0 -0.089300 9.148649 15.954796 11 6 0 5.181718 7.419893 1.452141 12 6 0 4.909100 5.970275 2.931804 13 6 0 4.403128 7.547398 4.829888 14 6 0 2.899393 7.320418 5.130377 15 6 0 2.005268 8.102816 4.112271 16 6 0 1.189210 7.401501 3.218645 17 6 0 0.433063 8.115772 2.300577 18 6 0 0.415388 9.512117 2.285034 19 6 0 1.251643 10.201837 3.146332 20 6 0 2.037770 9.495342 4.016898 21 6 0 2.546941 7.842459 6.468186 22 6 0 2.194732 7.120875 7.592602 23 6 0 1.764008 5.501272 9.344847 24 6 0 1.638409 6.847430 9.729091 25 6 0 1.270404 7.318450 11.073547 26 6 0 1.083415 6.426855 12.138930 27 6 0 0.733669 6.893175 13.396570 28 6 0 0.566281 8.269003 13.605666 29 6 0 0.753061 9.170021 12.547303 30 6 0 1.102181 8.693200 11.294561 31 6 0 0.204844 8.754059 14.901318 32 1 0 5.381077 7.883179 0.495103 33 1 0 4.814513 5.059206 3.504480 34 1 0 1.165182 6.318914 3.180552 35 1 0 -0.296391 10.011143 1.627302 36 1 0 2.557893 8.920202 6.594533 37 1 0 1.615240 4.618316 9.951761 38 1 0 1.213084 5.359181 11.999957 39 1 0 0.591083 6.198468 14.216865 40 1 0 0.623430 10.234116 12.711954 41 1 0 1.247847 9.382091 10.470254 42 1 0 4.658175 8.595477 4.970614 43 1 0 4.981975 6.932391 5.523130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083270 0.000000 3 F 5.670795 5.442475 0.000000 4 O 2.794221 4.951635 4.245962 0.000000 5 H 2.798985 4.454531 4.580851 0.967042 0.000000 6 N 6.815035 5.703955 5.638875 4.204516 4.794928 7 N 6.496201 5.423454 3.635875 4.009314 4.664523 8 N 5.287035 5.490600 3.724839 2.861471 3.645587 9 N 2.603868 7.640284 4.750100 4.206313 4.258598 10 N 9.347738 14.615589 11.592076 11.721541 11.638407 11 C 7.247882 5.529017 4.881672 4.603141 5.194008 12 C 5.542423 5.654124 4.998170 3.044751 3.762068 13 C 4.251505 5.835281 2.996422 2.351742 3.203784 14 C 3.330257 4.914032 2.859488 1.408215 1.953574 15 C 4.541803 3.621396 2.366425 2.466464 2.531939 16 C 5.048001 2.348132 3.635618 2.791821 2.492320 17 C 6.333841 1.348237 4.095121 4.179063 3.823881 18 C 7.072060 2.374009 3.629484 5.068552 4.831610 19 C 6.732936 3.626858 2.370911 4.896009 4.854410 20 C 5.559864 4.072879 1.373895 3.770986 3.889619 21 C 2.810127 5.813714 2.877222 2.395448 2.692540 22 C 1.772603 6.661164 4.187721 2.866445 2.984909 23 C 1.684311 8.402625 6.607158 4.430525 4.368337 24 C 2.562369 8.540233 6.071390 4.899381 4.875846 25 C 3.992633 9.765885 7.077099 6.359146 6.311794 26 C 4.678284 10.837298 8.431371 7.302318 7.221286 27 C 6.057478 12.014042 9.447504 8.643510 8.554924 28 C 6.764348 12.225728 9.303470 9.137181 9.066127 29 C 6.318035 11.293729 8.099928 8.410495 8.368026 30 C 5.010307 10.037547 6.896686 7.027186 7.000771 31 C 8.188398 13.534610 10.548329 10.562005 10.483561 32 H 8.295252 5.824143 5.457494 5.620486 6.150423 33 H 4.975911 6.041686 5.591139 2.744552 3.457144 34 H 4.755238 2.556360 4.535816 2.447371 1.986196 35 H 8.064323 2.590676 4.541905 6.110957 5.811079 36 H 3.759158 6.099547 2.206102 3.376424 3.654718 37 H 2.416966 9.172723 7.675108 5.202211 5.095521 38 H 4.388007 10.870052 8.815976 7.144158 7.048804 39 H 6.741935 12.866926 10.473131 9.424559 9.319554 40 H 7.153931 11.653508 8.233389 9.043929 9.014327 41 H 4.967293 9.372973 5.957564 6.601721 6.607574 42 H 4.916580 6.233896 2.331041 3.303548 4.067486 43 H 3.888565 6.729937 3.887006 2.530651 3.474937 6 7 8 9 10 6 N 0.000000 7 N 2.263080 0.000000 8 N 2.189765 1.352413 0.000000 9 N 8.010191 6.937844 6.027829 0.000000 10 N 15.559028 14.366432 13.526000 7.604312 0.000000 11 C 1.359385 1.320879 2.082118 8.016012 15.527371 12 C 1.320874 2.207893 1.347027 6.790800 14.306794 13 C 3.595887 2.433105 1.441807 4.666476 12.104110 14 C 4.352640 3.395087 2.484131 3.781378 11.377291 15 C 4.510401 3.316847 2.959098 4.652333 12.071718 16 C 4.499333 3.864348 3.574015 5.580416 12.918848 17 C 5.217906 4.491368 4.566331 6.617396 13.703189 18 C 5.918257 4.713653 5.056738 6.861592 13.683903 19 C 5.899228 4.251838 4.625021 6.155603 12.921458 20 C 5.221574 3.514731 3.597575 5.053410 12.130871 21 C 5.776872 4.609224 3.771151 2.379416 9.932355 22 C 6.740712 5.841034 4.844760 1.342445 8.902525 23 C 8.446812 7.962306 6.797637 2.305703 7.773643 24 C 8.863346 8.018678 6.992234 1.337969 6.858570 25 C 10.286036 9.328723 8.356723 2.437362 5.387487 26 C 11.274047 10.489562 9.437366 3.716677 4.831589 27 C 12.594491 11.713782 10.706319 4.858749 3.508412 28 C 13.009425 11.903396 11.011825 5.060404 2.592677 29 C 12.170576 10.900135 10.107603 4.216857 3.510134 30 C 10.801695 9.577909 8.756598 2.831929 4.831651 31 C 14.413676 13.255702 12.394440 6.458635 1.162772 32 H 2.152089 2.099953 3.124584 8.968064 16.447751 33 H 2.151245 3.234478 2.134021 6.576101 13.992187 34 H 4.314730 4.223079 3.699267 5.785391 13.143912 35 H 6.752837 5.612908 6.066981 7.786532 14.354925 36 H 6.286638 4.766913 4.184403 2.555404 9.730074 37 H 9.159472 8.856835 7.640384 3.342460 7.711407 38 H 11.115114 10.545170 9.408270 4.076173 5.630010 39 H 13.386899 12.615366 11.560146 5.821704 3.490973 40 H 12.673900 11.249854 10.562787 4.855323 3.493171 41 H 10.215742 8.837815 8.122151 2.470684 5.650013 42 H 4.206700 2.498930 2.052420 4.772161 11.979013 43 H 3.977003 3.231022 2.077016 4.548133 11.808865 11 12 13 14 15 11 C 0.000000 12 C 2.089286 0.000000 13 C 3.468665 2.519136 0.000000 14 C 4.329934 3.270402 1.550172 0.000000 15 C 4.199109 3.791237 2.563825 1.564655 0.000000 16 C 4.365891 3.996032 3.598147 2.566324 1.398700 17 C 4.873789 5.003649 4.741506 3.837074 2.398797 18 C 5.271529 5.758159 5.122350 4.366898 2.802256 19 C 5.104409 5.597243 4.451097 3.867051 2.430407 20 C 4.557398 4.674191 3.170230 2.590854 1.396167 21 C 5.681665 4.646597 2.493293 1.478676 2.431364 22 C 6.834966 5.514953 3.562516 2.568835 3.621161 23 C 8.812302 7.158120 5.615731 4.728652 5.848597 24 C 9.021677 7.594072 5.668846 4.791865 5.767083 25 C 10.386535 9.019182 6.989252 6.162376 7.043764 26 C 11.488677 9.980757 8.105443 7.294934 8.251420 27 C 12.756645 11.304747 9.342429 8.555867 9.448726 28 C 13.028101 11.750555 9.605018 8.841592 9.603273 29 C 12.073880 10.953029 8.689901 7.939683 8.593993 30 C 10.730199 9.583457 7.348545 6.565947 7.262879 31 C 14.402418 13.158599 10.977946 10.236562 10.957608 32 H 1.081803 3.133604 4.456399 5.287837 4.952598 33 H 3.149568 1.080255 2.849043 3.379986 4.186267 34 H 4.509116 3.768335 3.835854 2.795052 2.180860 35 H 6.062585 6.717699 6.197748 5.452024 3.887726 36 H 5.964863 5.257930 2.898871 2.195378 2.671169 37 H 9.633906 7.871283 6.525750 5.674165 6.811278 38 H 11.456571 9.811491 8.147058 7.340383 8.388724 39 H 13.619985 12.085112 10.220892 9.441998 10.379272 40 H 12.469212 11.497767 9.145028 8.435044 8.966966 41 H 10.032544 9.048397 6.718306 5.957549 6.529486 42 H 3.746432 3.333376 1.087807 2.178213 2.831499 43 H 4.104937 2.765130 1.092648 2.154523 3.495884 16 17 18 19 20 16 C 0.000000 17 C 1.387368 0.000000 18 C 2.434159 1.396543 0.000000 19 C 2.801966 2.395213 1.384511 0.000000 20 C 2.396130 2.724713 2.373133 1.369312 0.000000 21 C 3.549280 4.681041 4.982974 4.275415 3.000015 22 C 4.496812 5.665582 6.087230 5.490998 4.295158 23 C 6.439845 7.630777 8.230833 7.796115 6.664426 24 C 6.549403 7.631800 8.000645 7.398267 6.308730 25 C 7.855760 8.848834 9.098416 8.435342 7.424554 26 C 8.973996 10.003430 10.347192 9.754262 8.734633 27 C 10.200788 11.167192 11.420438 10.783456 9.820907 28 C 10.441781 11.306912 11.389680 10.658482 9.778223 29 C 9.504827 10.305786 10.273520 9.470558 8.632735 30 C 8.179026 9.037306 9.072700 8.288061 7.381269 31 C 11.801831 12.618961 12.640791 11.889976 11.062536 32 H 5.022096 5.272255 5.524071 5.427468 5.116621 33 H 4.325606 5.476228 6.377128 6.266496 5.258534 34 H 1.083523 2.130505 3.400101 3.884037 3.398615 35 H 3.398473 2.139587 1.090077 2.177206 3.380019 36 H 3.946691 4.857991 4.848966 3.903712 2.691750 37 H 7.298113 8.495314 9.174292 8.810322 7.693277 38 H 9.015712 10.113615 10.595420 10.091555 9.028686 39 H 11.079976 12.070582 12.384657 11.790674 10.816728 40 H 9.923040 10.626401 10.453958 9.586283 8.840257 41 H 7.517447 8.307290 8.228471 7.369656 6.502508 42 H 4.065550 5.021034 5.104293 4.184836 2.930162 43 H 4.462710 5.698933 6.163924 5.500347 4.183993 21 22 23 24 25 21 C 0.000000 22 C 1.381682 0.000000 23 C 3.790688 2.424665 0.000000 24 C 3.528316 2.224602 1.405545 0.000000 25 C 4.807648 3.606992 2.556205 1.471343 0.000000 26 C 6.025213 4.731363 3.021062 2.508431 1.401767 27 C 7.224376 5.989375 4.406297 3.777705 2.421856 28 C 7.419472 6.334586 5.220101 4.265930 2.794811 29 C 6.475808 5.552160 4.973676 3.757738 2.422378 30 C 5.109304 4.167778 3.798394 2.478932 1.402527 31 C 8.799667 7.748824 6.624650 5.695812 4.224716 32 H 6.611482 7.817185 9.852646 10.017328 11.363098 33 H 4.655312 5.275081 6.603854 7.213263 8.657694 34 H 3.878013 4.601011 6.247052 6.586853 7.956727 35 H 6.018462 7.081253 9.173041 8.910192 9.946707 36 H 1.085180 2.089403 4.459099 3.868758 4.927961 37 H 4.837195 3.487728 1.081706 2.240327 2.944154 38 H 6.208569 4.846853 2.715385 2.748202 2.168008 39 H 8.159051 6.877746 5.059486 4.653833 3.405332 40 H 6.957339 6.194274 5.919303 4.625722 3.406474 41 H 4.480476 3.780287 4.073539 2.669526 2.150136 42 H 2.695749 3.888164 6.089681 5.900657 7.096025 43 H 2.765998 3.476632 5.197013 5.373710 6.688193 26 27 28 29 30 26 C 0.000000 27 C 1.386158 0.000000 28 C 2.410860 1.401657 0.000000 29 C 2.793003 2.430157 1.402446 0.000000 30 C 2.418601 2.791834 2.410049 1.385137 0.000000 31 C 3.717331 2.450880 1.429906 2.452540 3.717205 32 H 12.496779 13.748686 13.972042 12.974205 11.644456 33 H 9.505014 10.856804 11.418591 10.731582 9.363369 34 H 8.959402 10.241241 10.622830 9.799728 8.454487 35 H 11.191306 12.218774 12.135092 11.002511 9.856413 36 H 6.255494 7.328325 7.317551 6.225375 4.925535 37 H 2.887449 4.221240 5.270564 5.310199 4.320997 38 H 1.084460 2.129203 3.385811 3.877333 3.409628 39 H 2.147641 1.084357 2.159002 3.412302 3.876179 40 H 3.877523 3.412146 2.159550 1.084533 2.147704 41 H 3.397784 3.875875 3.396219 2.145674 1.084099 42 H 8.298590 9.449673 9.561082 8.543198 7.255821 43 H 7.695659 8.946548 9.306572 8.498807 7.173749 31 32 33 34 35 31 C 0.000000 32 H 15.332672 0.000000 33 H 12.837013 4.165593 0.000000 34 H 12.009518 5.237588 3.874198 0.000000 35 H 13.342826 6.167961 7.359811 4.263958 0.000000 36 H 8.635225 6.800649 5.435812 4.512385 5.831850 37 H 6.602401 10.689678 7.210906 6.995988 10.101165 38 H 4.578170 12.494174 9.232194 8.871600 11.467835 39 H 2.673706 14.631098 11.571105 11.051891 13.184127 40 H 2.675648 13.319668 11.363207 10.318427 11.124986 41 H 4.595280 10.901099 8.940384 7.907569 8.998788 42 H 10.884676 4.589134 3.831345 4.537407 6.142440 43 H 10.681286 5.132672 2.758952 4.520170 7.246885 36 37 38 39 40 36 H 0.000000 37 H 5.537671 0.000000 38 H 6.611202 2.214886 0.000000 39 H 8.329233 4.662284 2.450708 0.000000 40 H 6.549150 6.335580 4.961816 4.307233 0.000000 41 H 4.117132 4.805972 4.304068 4.960230 2.478117 42 H 2.674648 7.063220 8.470769 10.381717 8.882154 43 H 3.312925 6.025166 7.656946 9.767272 9.032027 41 42 43 41 H 0.000000 42 H 6.518830 0.000000 43 H 6.664742 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): 0.3148472 0.0583654 0.0552078 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.6010338281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.002483 -0.001372 0.000754 Rot= 1.000000 0.000024 -0.000007 -0.000091 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2166 1866. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2390 1530. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642221 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007826 -0.000008629 0.000018275 2 9 0.000000255 -0.000001750 -0.000001710 3 9 0.000006197 0.000000166 0.000008454 4 8 -0.000009362 -0.000020773 -0.000013365 5 1 0.000003439 0.000002034 0.000000583 6 7 0.000009747 -0.000002262 -0.000000360 7 7 0.000009921 -0.000009557 -0.000007927 8 7 -0.000003339 -0.000007180 0.000005005 9 7 0.000007400 -0.000003836 -0.000009203 10 7 0.000001224 0.000001827 0.000004318 11 6 -0.000013444 0.000017096 -0.000010035 12 6 -0.000006722 0.000000059 0.000000922 13 6 -0.000005135 -0.000007971 0.000007632 14 6 -0.000013772 0.000044794 -0.000006172 15 6 0.000017263 -0.000031863 0.000012495 16 6 0.000001577 0.000011622 -0.000006032 17 6 -0.000007099 0.000001835 -0.000003556 18 6 -0.000001874 -0.000002539 0.000002939 19 6 0.000006750 0.000004752 0.000011800 20 6 -0.000010662 0.000003669 -0.000021217 21 6 -0.000003363 -0.000010474 0.000001818 22 6 -0.000003425 0.000016877 0.000004333 23 6 -0.000006678 0.000001917 -0.000017771 24 6 0.000003017 -0.000000623 0.000016187 25 6 0.000000856 0.000003162 0.000000583 26 6 0.000003845 -0.000003983 -0.000009358 27 6 -0.000000864 0.000005214 0.000009720 28 6 0.000002221 -0.000003867 -0.000001318 29 6 0.000000139 0.000005908 0.000002887 30 6 0.000003438 -0.000006077 -0.000003161 31 6 0.000003812 -0.000002046 -0.000003361 32 1 -0.000000694 -0.000001385 -0.000002332 33 1 -0.000002391 0.000002276 0.000003704 34 1 -0.000000728 -0.000000186 0.000009728 35 1 -0.000002853 -0.000002396 -0.000000965 36 1 -0.000003832 0.000001685 -0.000002056 37 1 0.000000140 -0.000001336 -0.000000143 38 1 0.000000071 0.000001187 0.000000636 39 1 0.000001779 0.000000534 -0.000001084 40 1 0.000002055 -0.000001507 -0.000000142 41 1 0.000000972 0.000000743 0.000000096 42 1 0.000002965 0.000000426 -0.000001341 43 1 -0.000000670 0.000002454 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044794 RMS 0.000008404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024896 RMS 0.000004252 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= -2.50D-08 DEPred=-2.60D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 6.32D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00287 0.00492 0.00911 0.01180 Eigenvalues --- 0.01243 0.01488 0.01559 0.01706 0.01785 Eigenvalues --- 0.01804 0.01853 0.02011 0.02052 0.02064 Eigenvalues --- 0.02066 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02178 0.02199 0.02206 0.02210 0.02263 Eigenvalues --- 0.02293 0.02347 0.02390 0.02439 0.02478 Eigenvalues --- 0.02514 0.02548 0.03146 0.03802 0.04623 Eigenvalues --- 0.05519 0.06464 0.06632 0.06985 0.07480 Eigenvalues --- 0.08023 0.08442 0.09477 0.11966 0.12962 Eigenvalues --- 0.15556 0.15855 0.15972 0.15997 0.16002 Eigenvalues --- 0.16003 0.16005 0.16014 0.16072 0.16107 Eigenvalues --- 0.16462 0.17933 0.20286 0.22040 0.22158 Eigenvalues --- 0.22502 0.23005 0.23595 0.23716 0.23830 Eigenvalues --- 0.23901 0.24008 0.24242 0.24925 0.24967 Eigenvalues --- 0.25032 0.25070 0.25527 0.25846 0.26328 Eigenvalues --- 0.27427 0.28175 0.31844 0.32788 0.34360 Eigenvalues --- 0.34669 0.34865 0.34965 0.35210 0.35318 Eigenvalues --- 0.35362 0.35430 0.35446 0.35522 0.35719 Eigenvalues --- 0.35808 0.35903 0.36481 0.37491 0.38748 Eigenvalues --- 0.39874 0.40990 0.41416 0.41681 0.42361 Eigenvalues --- 0.43525 0.44324 0.44890 0.45481 0.46134 Eigenvalues --- 0.46463 0.46663 0.46910 0.46998 0.48761 Eigenvalues --- 0.48984 0.50445 0.51497 0.52118 0.52348 Eigenvalues --- 0.53797 0.54393 0.54966 0.55525 0.56959 Eigenvalues --- 0.60418 0.66685 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.31938800D-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: 1.06860 0.08070 -0.14930 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037446 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34973 0.00001 0.00001 0.00004 0.00005 3.34978 R2 3.18289 -0.00001 0.00001 -0.00003 -0.00002 3.18287 R3 2.54780 0.00000 -0.00001 -0.00000 -0.00001 2.54779 R4 2.59629 0.00001 0.00001 0.00005 0.00006 2.59634 R5 1.82744 -0.00000 -0.00000 -0.00001 -0.00001 1.82743 R6 2.66114 0.00002 -0.00000 0.00005 0.00005 2.66119 R7 2.56887 0.00001 0.00000 0.00001 0.00002 2.56888 R8 2.49609 0.00001 -0.00001 -0.00000 -0.00001 2.49608 R9 2.55569 0.00001 -0.00000 0.00001 0.00001 2.55570 R10 2.49610 -0.00000 -0.00000 -0.00001 -0.00001 2.49609 R11 2.54551 -0.00001 0.00000 0.00000 0.00000 2.54552 R12 2.72462 0.00001 -0.00000 0.00000 -0.00000 2.72462 R13 2.53685 -0.00001 -0.00001 -0.00001 -0.00002 2.53683 R14 2.52839 0.00001 0.00000 0.00000 0.00001 2.52840 R15 2.19732 0.00000 0.00000 0.00000 0.00000 2.19732 R16 2.04431 0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 0.00000 -0.00000 -0.00000 -0.00000 2.04138 R18 2.92940 -0.00000 -0.00001 -0.00001 -0.00002 2.92938 R19 2.05566 0.00000 -0.00000 -0.00000 -0.00000 2.05565 R20 2.06481 -0.00000 -0.00000 -0.00001 -0.00001 2.06480 R21 2.95677 -0.00002 0.00002 -0.00007 -0.00006 2.95671 R22 2.79429 0.00000 0.00000 0.00002 0.00002 2.79432 R23 2.64316 -0.00001 0.00000 -0.00001 -0.00001 2.64315 R24 2.63837 0.00000 -0.00000 0.00001 0.00000 2.63838 R25 2.62175 0.00000 -0.00000 0.00000 -0.00000 2.62174 R26 2.04756 0.00000 -0.00000 -0.00000 -0.00001 2.04756 R27 2.63908 0.00000 0.00001 0.00001 0.00002 2.63910 R28 2.61635 0.00001 -0.00000 0.00002 0.00002 2.61636 R29 2.05995 0.00000 -0.00000 0.00000 -0.00000 2.05995 R30 2.58763 -0.00001 -0.00001 -0.00002 -0.00002 2.58760 R31 2.61100 0.00000 0.00001 -0.00001 -0.00000 2.61100 R32 2.05069 0.00000 -0.00000 0.00000 -0.00000 2.05069 R33 2.65610 0.00000 -0.00001 0.00000 -0.00000 2.65609 R34 2.04413 0.00000 -0.00000 -0.00000 -0.00000 2.04413 R35 2.78043 -0.00000 0.00001 -0.00000 0.00001 2.78044 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 0.00001 0.00000 0.00001 2.65040 R38 2.61946 0.00001 -0.00000 0.00001 0.00001 2.61947 R39 2.04933 -0.00000 -0.00001 -0.00001 -0.00001 2.04932 R40 2.64875 -0.00000 0.00000 -0.00000 0.00000 2.64875 R41 2.04914 -0.00000 -0.00000 -0.00000 -0.00001 2.04913 R42 2.65024 0.00000 0.00000 0.00001 0.00001 2.65025 R43 2.70213 -0.00000 -0.00001 -0.00001 -0.00001 2.70212 R44 2.61753 0.00000 -0.00000 -0.00000 -0.00001 2.61753 R45 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55404 0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.90687 -0.00000 0.00001 -0.00000 0.00000 1.90688 A3 1.78760 0.00000 -0.00000 0.00001 0.00001 1.78760 A4 1.78558 0.00001 0.00000 0.00001 0.00001 1.78559 A5 1.91553 -0.00000 -0.00000 -0.00001 -0.00001 1.91552 A6 2.11293 0.00000 -0.00001 -0.00000 -0.00001 2.11292 A7 2.25422 0.00000 0.00001 0.00001 0.00002 2.25424 A8 1.95802 0.00000 0.00001 0.00001 0.00002 1.95804 A9 2.01057 -0.00001 0.00000 -0.00001 -0.00001 2.01056 A10 2.15138 0.00000 0.00000 0.00000 0.00001 2.15138 A11 2.12121 0.00001 -0.00000 0.00001 0.00001 2.12122 A12 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A13 2.21602 0.00001 0.00000 0.00002 0.00002 2.21605 A14 2.14167 -0.00001 -0.00000 -0.00003 -0.00003 2.14164 A15 1.95828 0.00000 -0.00000 0.00000 -0.00000 1.95828 A16 1.87858 -0.00000 0.00000 -0.00001 -0.00001 1.87857 A17 1.90762 0.00000 0.00001 0.00002 0.00003 1.90765 A18 1.92137 0.00000 0.00000 0.00001 0.00001 1.92137 A19 1.88441 -0.00000 -0.00001 -0.00001 -0.00002 1.88439 A20 1.91348 -0.00000 0.00000 -0.00001 -0.00001 1.91347 A21 1.83606 0.00000 -0.00000 -0.00004 -0.00004 1.83602 A22 1.95512 -0.00001 -0.00000 -0.00002 -0.00002 1.95510 A23 1.95698 0.00001 0.00001 0.00001 0.00002 1.95700 A24 1.93369 0.00000 0.00002 0.00002 0.00003 1.93373 A25 1.93360 -0.00001 0.00004 -0.00002 0.00002 1.93362 A26 1.85038 0.00001 -0.00005 0.00004 -0.00001 1.85037 A27 2.09256 0.00000 -0.00000 0.00003 0.00003 2.09258 A28 2.12926 -0.00000 -0.00000 -0.00001 -0.00001 2.12925 A29 2.06013 -0.00000 0.00000 -0.00002 -0.00001 2.06012 A30 2.07445 0.00000 -0.00000 0.00001 0.00001 2.07445 A31 2.13693 -0.00001 -0.00001 -0.00005 -0.00006 2.13687 A32 2.07036 0.00001 0.00001 0.00005 0.00006 2.07042 A33 2.06400 0.00000 0.00000 0.00000 0.00001 2.06401 A34 2.08979 0.00000 -0.00000 0.00001 0.00001 2.08980 A35 2.12825 -0.00000 -0.00000 -0.00001 -0.00001 2.12824 A36 2.07548 0.00000 0.00000 0.00002 0.00002 2.07550 A37 2.06315 -0.00000 -0.00000 -0.00003 -0.00004 2.06312 A38 2.14325 0.00000 0.00000 0.00001 0.00001 2.14327 A39 2.07744 -0.00000 -0.00000 -0.00004 -0.00004 2.07739 A40 2.04831 -0.00001 0.00000 -0.00004 -0.00004 2.04827 A41 2.08745 0.00000 -0.00000 -0.00000 -0.00000 2.08745 A42 2.14679 0.00000 0.00000 0.00004 0.00004 2.14683 A43 2.23021 0.00002 0.00000 0.00003 0.00003 2.23025 A44 2.04155 -0.00001 -0.00001 -0.00004 -0.00005 2.04151 A45 2.01141 -0.00001 0.00001 0.00001 0.00001 2.01142 A46 1.96681 -0.00000 -0.00000 -0.00001 -0.00002 1.96679 A47 2.19068 0.00001 -0.00000 -0.00000 -0.00001 2.19068 A48 2.12441 -0.00000 0.00001 0.00001 0.00002 2.12443 A49 1.95013 0.00000 0.00000 0.00001 0.00001 1.95014 A50 2.09846 -0.00000 -0.00002 -0.00000 -0.00002 2.09843 A51 2.23458 -0.00000 0.00002 -0.00001 0.00001 2.23459 A52 1.99572 -0.00000 -0.00000 -0.00001 -0.00001 1.99571 A53 2.09942 0.00000 -0.00001 0.00001 -0.00000 2.09942 A54 2.18800 0.00000 0.00001 -0.00000 0.00001 2.18801 A55 2.12261 -0.00000 0.00001 -0.00000 0.00001 2.12262 A56 2.08034 -0.00000 -0.00001 -0.00001 -0.00001 2.08033 A57 2.08023 0.00000 -0.00001 0.00001 -0.00000 2.08023 A58 2.10510 -0.00000 0.00000 -0.00001 -0.00000 2.10510 A59 2.10931 0.00000 0.00001 0.00001 0.00002 2.10932 A60 2.06876 0.00000 -0.00001 -0.00000 -0.00002 2.06875 A61 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.09475 0.00000 0.00000 0.00001 0.00001 2.09475 A64 2.09687 0.00000 -0.00000 0.00001 0.00000 2.09687 A65 2.09247 -0.00000 -0.00000 -0.00001 -0.00001 2.09246 A66 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A67 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08854 A68 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A69 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A70 2.10619 0.00000 0.00000 0.00000 0.00001 2.10619 A71 2.07937 0.00000 -0.00000 -0.00000 -0.00000 2.07936 A72 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 A74 3.14134 -0.00000 0.00000 -0.00001 -0.00000 3.14133 D1 -0.00671 0.00001 0.00000 0.00020 0.00020 -0.00651 D2 3.08099 0.00000 -0.00000 0.00008 0.00007 3.08107 D3 0.00165 -0.00001 0.00002 -0.00021 -0.00019 0.00146 D4 3.13636 -0.00000 0.00008 -0.00004 0.00003 3.13639 D5 -2.88348 -0.00000 -0.00006 -0.00023 -0.00029 -2.88377 D6 -0.78137 -0.00000 -0.00005 -0.00024 -0.00029 -0.78166 D7 1.29668 0.00000 -0.00011 -0.00019 -0.00030 1.29638 D8 0.00209 0.00001 -0.00000 0.00014 0.00014 0.00223 D9 3.13623 -0.00000 0.00000 0.00000 0.00001 3.13624 D10 -0.00443 -0.00000 0.00000 -0.00009 -0.00009 -0.00452 D11 3.13888 -0.00000 0.00000 -0.00003 -0.00003 3.13884 D12 -0.00380 0.00000 0.00000 0.00006 0.00006 -0.00374 D13 -3.11418 0.00000 -0.00001 0.00001 -0.00000 -3.11418 D14 0.00104 -0.00001 -0.00000 -0.00013 -0.00013 0.00092 D15 -3.13324 0.00000 -0.00000 0.00001 0.00000 -3.13324 D16 0.00546 0.00000 -0.00000 0.00002 0.00002 0.00548 D17 -3.13775 -0.00000 -0.00000 -0.00003 -0.00003 -3.13779 D18 3.11257 0.00000 0.00001 0.00008 0.00009 3.11266 D19 -0.03064 -0.00000 0.00001 0.00002 0.00004 -0.03061 D20 1.78198 0.00000 0.00002 0.00002 0.00004 1.78202 D21 -0.33446 -0.00000 0.00002 0.00002 0.00004 -0.33441 D22 -2.41149 0.00000 0.00001 0.00003 0.00004 -2.41145 D23 -1.32173 0.00000 0.00000 -0.00003 -0.00003 -1.32176 D24 2.84503 -0.00000 0.00000 -0.00003 -0.00003 2.84499 D25 0.76799 0.00000 -0.00001 -0.00003 -0.00003 0.76796 D26 0.01008 -0.00000 -0.00002 -0.00013 -0.00015 0.00993 D27 -3.07995 -0.00000 -0.00001 -0.00001 -0.00003 -3.07997 D28 -0.00896 -0.00000 0.00003 -0.00003 -0.00000 -0.00896 D29 -3.14108 0.00000 0.00000 0.00002 0.00002 -3.14106 D30 1.14070 -0.00000 0.00001 -0.00001 -0.00000 1.14070 D31 -0.97547 0.00000 -0.00000 0.00003 0.00003 -0.97544 D32 -3.02412 0.00000 0.00003 -0.00002 0.00001 -3.02411 D33 -3.05081 -0.00000 0.00001 -0.00002 -0.00001 -3.05082 D34 1.11620 0.00000 0.00000 0.00002 0.00002 1.11622 D35 -0.93245 -0.00000 0.00003 -0.00003 0.00000 -0.93245 D36 -0.96251 -0.00000 0.00000 -0.00003 -0.00002 -0.96253 D37 -3.07868 0.00000 -0.00000 0.00001 0.00000 -3.07868 D38 1.15585 -0.00000 0.00003 -0.00005 -0.00001 1.15584 D39 -0.04256 0.00000 0.00006 0.00006 0.00012 -0.04244 D40 -3.12967 0.00000 0.00006 0.00007 0.00012 -3.12955 D41 2.00180 0.00000 0.00006 0.00002 0.00008 2.00188 D42 -1.08531 0.00000 0.00006 0.00002 0.00008 -1.08523 D43 -2.18239 -0.00000 0.00008 0.00003 0.00011 -2.18228 D44 1.01368 -0.00000 0.00008 0.00003 0.00012 1.01380 D45 0.10923 0.00001 -0.00005 0.00040 0.00036 0.10959 D46 -3.02702 0.00000 -0.00000 0.00029 0.00029 -3.02673 D47 -1.93625 0.00001 -0.00007 0.00045 0.00038 -1.93587 D48 1.21068 0.00000 -0.00003 0.00034 0.00031 1.21099 D49 2.24788 0.00000 -0.00008 0.00042 0.00034 2.24822 D50 -0.88837 0.00000 -0.00003 0.00030 0.00027 -0.88810 D51 -3.11098 -0.00000 0.00002 0.00001 0.00003 -3.11096 D52 -0.02807 0.00000 0.00001 0.00009 0.00009 -0.02798 D53 -0.02173 -0.00000 0.00002 0.00001 0.00002 -0.02171 D54 3.06118 0.00000 0.00001 0.00008 0.00009 3.06127 D55 0.05422 -0.00000 -0.00002 -0.00004 -0.00006 0.05415 D56 -3.12589 0.00000 -0.00002 -0.00002 -0.00004 -3.12593 D57 -3.03387 -0.00000 -0.00002 -0.00004 -0.00006 -3.03393 D58 0.06921 0.00000 -0.00002 -0.00002 -0.00004 0.06917 D59 3.13937 -0.00000 0.00001 -0.00000 0.00001 3.13938 D60 -0.05363 -0.00000 -0.00001 0.00001 -0.00000 -0.05363 D61 0.05420 -0.00000 0.00002 -0.00008 -0.00005 0.05415 D62 -3.13880 -0.00000 0.00000 -0.00006 -0.00006 -3.13887 D63 -3.10968 0.00000 -0.00002 0.00000 -0.00001 -3.10969 D64 0.08514 0.00000 -0.00001 -0.00003 -0.00003 0.08511 D65 0.08407 0.00000 0.00001 -0.00001 -0.00000 0.08407 D66 -3.00430 0.00000 0.00002 -0.00004 -0.00002 -3.00432 D67 -0.03695 0.00000 -0.00001 -0.00001 -0.00002 -0.03697 D68 3.04883 0.00000 -0.00002 0.00002 0.00000 3.04883 D69 3.06286 0.00000 0.00002 0.00004 0.00006 3.06292 D70 -0.03939 -0.00000 0.00002 0.00002 0.00004 -0.03935 D71 0.07872 0.00000 0.00012 -0.00001 0.00010 0.07883 D72 -3.12133 -0.00000 0.00011 -0.00014 -0.00003 -3.12136 D73 -3.06813 0.00000 0.00007 0.00010 0.00017 -3.06796 D74 0.01500 -0.00000 0.00007 -0.00003 0.00003 0.01503 D75 0.00375 0.00001 -0.00003 0.00019 0.00016 0.00390 D76 3.13531 0.00000 0.00000 0.00013 0.00013 3.13544 D77 -3.13030 0.00000 -0.00010 0.00001 -0.00009 -3.13039 D78 0.00126 -0.00000 -0.00006 -0.00005 -0.00012 0.00114 D79 -3.08472 -0.00000 -0.00076 -0.00003 -0.00079 -3.08552 D80 0.05720 -0.00000 -0.00074 -0.00004 -0.00078 0.05642 D81 0.06745 0.00000 -0.00079 0.00003 -0.00077 0.06669 D82 -3.07381 -0.00000 -0.00077 0.00002 -0.00075 -3.07456 D83 -3.13885 -0.00000 -0.00000 -0.00001 -0.00002 -3.13887 D84 0.00763 -0.00000 -0.00006 -0.00002 -0.00008 0.00755 D85 0.00241 -0.00000 -0.00003 -0.00000 -0.00003 0.00238 D86 -3.13429 -0.00000 -0.00008 -0.00001 -0.00009 -3.13438 D87 3.13910 0.00000 0.00000 0.00001 0.00001 3.13911 D88 -0.00125 0.00000 -0.00000 0.00001 0.00001 -0.00124 D89 -0.00218 0.00000 0.00002 0.00000 0.00003 -0.00215 D90 3.14066 0.00000 0.00002 0.00000 0.00002 3.14068 D91 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D92 -3.14088 -0.00000 -0.00001 -0.00000 -0.00001 -3.14089 D93 3.13598 0.00000 0.00007 0.00001 0.00007 3.13606 D94 -0.00407 0.00000 0.00005 0.00000 0.00005 -0.00402 D95 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00101 D96 3.14102 0.00000 -0.00000 0.00001 0.00001 3.14103 D97 3.13903 0.00000 0.00003 0.00001 0.00003 3.13907 D98 -0.00211 0.00000 0.00002 0.00001 0.00003 -0.00208 D99 0.00126 -0.00000 -0.00001 -0.00001 -0.00001 0.00124 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14079 -0.00000 0.00000 -0.00001 -0.00001 -3.14080 D102 0.00012 -0.00000 0.00001 -0.00001 0.00000 0.00012 D103 0.00035 0.00000 -0.00001 0.00000 -0.00000 0.00035 D104 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 D105 -3.14055 -0.00000 -0.00001 0.00000 -0.00001 -3.14056 D106 -0.00021 -0.00000 -0.00001 0.00000 -0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001975 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-1.636040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191655 5.352975 7.722518 2 9 0 -0.347407 7.427472 1.443098 3 9 0 2.939026 10.161697 4.811189 4 8 0 2.710360 5.927986 5.037555 5 1 0 1.763854 5.737459 4.982969 6 7 0 5.190332 6.074484 1.645446 7 7 0 4.918665 8.140866 2.527355 8 7 0 4.747728 7.192051 3.475807 9 7 0 1.873739 7.725458 8.747400 10 7 0 -0.089436 9.148715 15.954733 11 6 0 5.181808 7.420049 1.452232 12 6 0 4.909113 5.970361 2.931824 13 6 0 4.402961 7.547420 4.829932 14 6 0 2.899217 7.320419 5.130312 15 6 0 2.005128 8.102769 4.112184 16 6 0 1.189059 7.401459 3.218576 17 6 0 0.432965 8.115721 2.300459 18 6 0 0.415364 9.512076 2.284864 19 6 0 1.251630 10.201815 3.146150 20 6 0 2.037667 9.495293 4.016755 21 6 0 2.546636 7.842429 6.468114 22 6 0 2.194740 7.120835 7.592619 23 6 0 1.764602 5.501235 9.345021 24 6 0 1.638615 6.847381 9.729167 25 6 0 1.270510 7.318413 11.073596 26 6 0 1.082926 6.426797 12.138856 27 6 0 0.733116 6.893148 13.396470 28 6 0 0.566252 8.269027 13.605653 29 6 0 0.753602 9.170068 12.547405 30 6 0 1.102783 8.693212 11.294697 31 6 0 0.204760 8.754105 14.901274 32 1 0 5.381257 7.883377 0.495235 33 1 0 4.814496 5.059282 3.504477 34 1 0 1.164979 6.318871 3.180620 35 1 0 -0.296374 10.011080 1.627071 36 1 0 2.557280 8.920188 6.594356 37 1 0 1.616215 4.618276 9.952023 38 1 0 1.212114 5.359080 11.999813 39 1 0 0.590060 6.198423 14.216663 40 1 0 0.624371 10.234199 12.712121 41 1 0 1.248892 9.382114 10.470480 42 1 0 4.657992 8.595496 4.970691 43 1 0 4.981752 6.932417 5.523216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083889 0.000000 3 F 5.670821 5.442488 0.000000 4 O 2.794409 4.951617 4.245921 0.000000 5 H 2.799280 4.454689 4.580876 0.967034 0.000000 6 N 6.814943 5.704215 5.638761 4.204536 4.795143 7 N 6.496048 5.423657 3.635743 4.009308 4.664680 8 N 5.286801 5.490696 3.724708 2.861430 3.645666 9 N 2.603868 7.640360 4.750142 4.206399 4.258539 10 N 9.347748 14.615634 11.592078 11.721635 11.638340 11 C 7.247779 5.529228 4.881526 4.603134 5.194192 12 C 5.542245 5.654244 4.998055 3.044735 3.762192 13 C 4.251178 5.835325 2.996315 2.351717 3.203789 14 C 3.330317 4.914019 2.859421 1.408240 1.953593 15 C 4.542100 3.621390 2.366424 2.466444 2.532030 16 C 5.048463 2.348132 3.635618 2.791803 2.492462 17 C 6.334389 1.348234 4.095135 4.179044 3.824037 18 C 7.072581 2.374018 3.629490 5.068531 4.831762 19 C 6.733353 3.626884 2.370922 4.896011 4.854560 20 C 5.560143 4.072858 1.373924 3.770972 3.889712 21 C 2.810147 5.813644 2.877216 2.395495 2.692453 22 C 1.772629 6.661317 4.187739 2.866550 2.984907 23 C 1.684302 8.403056 6.607179 4.430670 4.368444 24 C 2.562371 8.540475 6.071430 4.899505 4.875860 25 C 3.992641 9.766065 7.077143 6.359265 6.311778 26 C 4.678292 10.837271 8.431446 7.302454 7.221189 27 C 6.057492 12.013997 9.447566 8.643639 8.554826 28 C 6.764361 12.225822 9.303486 9.137286 9.066078 29 C 6.318049 11.294003 8.099904 8.410580 8.368042 30 C 5.010318 10.037886 6.896674 7.027276 7.000814 31 C 8.188405 13.534672 10.548333 10.562099 10.483497 32 H 8.295186 5.824422 5.457352 5.620490 6.150636 33 H 4.975682 6.041759 5.591022 2.744515 3.457207 34 H 4.755613 2.556421 4.535782 2.447284 1.986241 35 H 8.064905 2.590653 4.541928 6.110933 5.811233 36 H 3.759180 6.099251 2.206073 3.376438 3.654567 37 H 2.416942 9.173287 7.675124 5.202355 5.095671 38 H 4.388029 10.869894 8.816103 7.144329 7.048666 39 H 6.741944 12.866754 10.473210 9.424693 9.319409 40 H 7.153941 11.653881 8.233323 9.043992 9.014372 41 H 4.967299 9.373495 5.957506 6.601785 6.607683 42 H 4.916230 6.233957 2.330938 3.303536 4.067501 43 H 3.887957 6.729961 3.886896 2.530607 3.474861 6 7 8 9 10 6 N 0.000000 7 N 2.263073 0.000000 8 N 2.189767 1.352417 0.000000 9 N 8.010197 6.937802 6.027771 0.000000 10 N 15.559002 14.366326 13.525911 7.604300 0.000000 11 C 1.359393 1.320875 2.082130 8.015988 15.527293 12 C 1.320870 2.207890 1.347029 6.790786 14.306767 13 C 3.595893 2.433102 1.441806 4.666392 12.104007 14 C 4.352684 3.395098 2.484121 3.781399 11.377293 15 C 4.510461 3.316901 2.959094 4.652403 12.071751 16 C 4.499532 3.864514 3.574094 5.580471 12.918868 17 C 5.218068 4.491505 4.566377 6.617491 13.703255 18 C 5.918295 4.713676 5.056703 6.861722 13.684011 19 C 5.899181 4.251771 4.624939 6.155759 12.921582 20 C 5.221526 3.514674 3.597497 5.053532 12.130952 21 C 5.776927 4.609248 3.771166 2.379416 9.932331 22 C 6.740719 5.840987 4.844684 1.342434 8.902511 23 C 8.446757 7.962182 6.797468 2.305695 7.773665 24 C 8.863330 8.018599 6.992131 1.337972 6.858569 25 C 10.286028 9.328649 8.356638 2.437367 5.387482 26 C 11.274155 10.489608 9.437415 3.716703 4.831582 27 C 12.594585 11.713807 10.706353 4.858767 3.508402 28 C 13.009408 11.903303 11.011740 5.060397 2.592673 29 C 12.170454 10.899928 10.107398 4.216830 3.510135 30 C 10.801567 9.577700 8.756377 2.831898 4.831646 31 C 14.413649 13.255597 12.394348 6.458621 1.162774 32 H 2.152099 2.099953 3.124596 8.968045 16.447663 33 H 2.151252 3.234467 2.134006 6.576076 13.992172 34 H 4.315084 4.223337 3.699415 5.785314 13.143803 35 H 6.752856 5.612917 6.066937 7.786689 14.355082 36 H 6.286709 4.766968 4.184479 2.555427 9.730056 37 H 9.159371 8.856665 7.640161 3.342457 7.711463 38 H 11.115348 10.545346 9.408455 4.076234 5.629987 39 H 13.387060 12.615460 11.560254 5.821727 3.490963 40 H 12.673695 11.249554 10.562492 4.855278 3.493183 41 H 10.215508 8.837487 8.121803 2.470618 5.650011 42 H 4.206679 2.498906 2.052411 4.772060 11.978869 43 H 3.977016 3.231023 2.077031 4.547969 11.808703 11 12 13 14 15 11 C 0.000000 12 C 2.089295 0.000000 13 C 3.468671 2.519150 0.000000 14 C 4.329945 3.270426 1.550162 0.000000 15 C 4.199136 3.791245 2.563821 1.564626 0.000000 16 C 4.366047 3.996132 3.598185 2.566310 1.398692 17 C 4.873906 5.003708 4.741526 3.837053 2.398794 18 C 5.271513 5.758132 5.122321 4.366860 2.802248 19 C 5.104300 5.597170 4.451047 3.867026 2.430427 20 C 4.557306 4.674122 3.170186 2.590821 1.396169 21 C 5.681690 4.646641 2.493313 1.478689 2.431340 22 C 6.834944 5.514927 3.562395 2.568867 3.621268 23 C 8.812222 7.158010 5.615500 4.728694 5.848797 24 C 9.021631 7.594023 5.668701 4.791904 5.767221 25 C 10.386492 9.019153 6.989137 6.162411 7.043873 26 C 11.488747 9.980855 8.105480 7.295009 8.251473 27 C 12.756697 11.304835 9.342452 8.555929 9.448766 28 C 13.028038 11.750529 9.604913 8.841606 9.603332 29 C 12.073709 10.952890 8.689661 7.939656 8.594092 30 C 10.730028 9.583303 7.348279 6.565925 7.263012 31 C 14.402342 13.158567 10.977838 10.236564 10.957648 32 H 1.081802 3.133611 4.456402 5.287852 4.952645 33 H 3.149579 1.080253 2.849039 3.379996 4.186247 34 H 4.509417 3.768540 3.835895 2.794992 2.180815 35 H 6.062548 6.717655 6.197716 5.451987 3.887717 36 H 5.964898 5.258016 2.899004 2.195360 2.670997 37 H 9.633786 7.871118 6.525463 5.674202 6.811510 38 H 11.456768 9.811722 8.147241 7.340518 8.388767 39 H 13.620103 12.085272 10.220995 9.442079 10.379280 40 H 12.468953 11.497545 9.144694 8.434979 8.967074 41 H 10.032264 9.048127 6.717890 5.957478 6.529667 42 H 3.746413 3.333373 1.087804 2.178208 2.831520 43 H 4.104962 2.765165 1.092644 2.154500 3.495858 16 17 18 19 20 16 C 0.000000 17 C 1.387367 0.000000 18 C 2.434158 1.396553 0.000000 19 C 2.801992 2.395245 1.384520 0.000000 20 C 2.396116 2.724695 2.373099 1.369300 0.000000 21 C 3.549221 4.680988 4.982933 4.275417 3.000028 22 C 4.496932 5.665740 6.087403 5.491173 4.295291 23 C 6.440142 7.631164 8.231227 7.796448 6.664644 24 C 6.549572 7.632037 8.000911 7.398520 6.308909 25 C 7.855881 8.849018 9.098639 8.435566 7.424711 26 C 8.973997 10.003449 10.347258 9.754384 8.734742 27 C 10.200774 11.167195 11.420488 10.783562 9.821001 28 C 10.441836 11.307020 11.389829 10.658641 9.778331 29 C 9.504981 10.306036 10.273808 9.470805 8.632878 30 C 8.179230 9.037615 9.073046 8.288357 7.381448 31 C 11.801861 12.619040 12.640913 11.890112 11.062625 32 H 5.022286 5.272420 5.524086 5.427367 5.116538 33 H 4.325659 5.476248 6.377083 6.266423 5.258460 34 H 1.083520 2.130539 3.400126 3.884064 3.398583 35 H 3.398459 2.139573 1.090077 2.177222 3.379996 36 H 3.946449 4.857720 4.848697 3.903514 2.691611 37 H 7.298485 8.495801 9.174783 8.810718 7.693525 38 H 9.015652 10.113537 10.595396 10.091631 9.028788 39 H 11.079892 12.070486 12.384613 11.790721 10.816794 40 H 9.923240 10.626726 10.454321 9.586570 8.840406 41 H 7.517758 8.307752 8.228971 7.370056 6.502733 42 H 4.065604 5.021074 5.104280 4.184795 2.930141 43 H 4.462722 5.698933 6.163883 5.500292 4.183944 21 22 23 24 25 21 C 0.000000 22 C 1.381681 0.000000 23 C 3.790695 2.424672 0.000000 24 C 3.528327 2.224610 1.405543 0.000000 25 C 4.807656 3.606998 2.556215 1.471347 0.000000 26 C 6.025262 4.731394 3.021070 2.508442 1.401765 27 C 7.224411 5.989397 4.406317 3.777716 2.421856 28 C 7.419460 6.334580 5.220125 4.265933 2.794810 29 C 6.475754 5.552130 4.973704 3.757737 2.422382 30 C 5.109251 4.167748 3.798416 2.478929 1.402530 31 C 8.799644 7.748808 6.624668 5.695808 4.224708 32 H 6.611507 7.817175 9.852588 10.017293 11.363060 33 H 4.655345 5.275038 6.603720 7.213202 8.657659 34 H 3.877863 4.601010 6.247233 6.586890 7.956714 35 H 6.018425 7.081449 9.173499 8.910506 9.946980 36 H 1.085179 2.089410 4.459118 3.868787 4.927986 37 H 4.837197 3.487733 1.081706 2.240330 2.944177 38 H 6.208678 4.846927 2.715396 2.748232 2.168012 39 H 8.159103 6.877776 5.059498 4.653841 3.405328 40 H 6.957248 6.194223 5.919328 4.625715 3.406475 41 H 4.480369 3.780224 4.073554 2.669513 2.150135 42 H 2.695776 3.888026 6.089411 5.900478 7.095874 43 H 2.765997 3.476401 5.196588 5.373437 6.687976 26 27 28 29 30 26 C 0.000000 27 C 1.386161 0.000000 28 C 2.410863 1.401658 0.000000 29 C 2.793010 2.430164 1.402450 0.000000 30 C 2.418602 2.791833 2.410045 1.385135 0.000000 31 C 3.717323 2.450868 1.429899 2.452540 3.717197 32 H 12.496847 13.748732 13.971974 12.974034 11.644292 33 H 9.505115 10.856899 11.418573 10.731448 9.363214 34 H 8.959262 10.241089 10.622754 9.799757 8.454562 35 H 11.191389 12.218842 12.135292 11.002884 9.856846 36 H 6.255573 7.328384 7.317547 6.225311 4.925473 37 H 2.887453 4.221271 5.270619 5.310266 4.321052 38 H 1.084455 2.129191 3.385802 3.877335 3.409630 39 H 2.147639 1.084354 2.159004 3.412308 3.876176 40 H 3.877528 3.412152 2.159556 1.084531 2.147699 41 H 3.397783 3.875874 3.396215 2.145669 1.084098 42 H 8.298611 9.449677 9.560936 8.542891 7.255488 43 H 7.695660 8.946540 9.306394 8.498445 7.173339 31 32 33 34 35 31 C 0.000000 32 H 15.332588 0.000000 33 H 12.836992 4.165605 0.000000 34 H 12.009418 5.237936 3.874329 0.000000 35 H 13.342998 6.167955 7.359752 4.263974 0.000000 36 H 8.635208 6.800669 5.435896 4.512089 5.831578 37 H 6.602452 10.689587 7.210710 6.996252 10.101740 38 H 4.578147 12.494364 9.232430 8.871392 11.467799 39 H 2.673697 14.631207 11.571276 11.051665 13.184079 40 H 2.675658 13.319408 11.362994 10.318506 11.125461 41 H 4.595274 10.900833 8.940112 7.907753 8.999407 42 H 10.884526 4.589110 3.831330 4.537457 6.142427 43 H 10.681113 5.132691 2.758970 4.520172 7.246842 36 37 38 39 40 36 H 0.000000 37 H 5.537687 0.000000 38 H 6.611349 2.214844 0.000000 39 H 8.329317 4.662297 2.450688 0.000000 40 H 6.549032 6.335653 4.961816 4.307240 0.000000 41 H 4.116988 4.806026 4.304070 4.960226 2.478110 42 H 2.674828 7.062886 8.470952 10.381812 8.881733 43 H 3.313101 6.024651 7.657145 9.767381 9.031550 41 42 43 41 H 0.000000 42 H 6.518313 0.000000 43 H 6.664134 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): 0.3148356 0.0583652 0.0552071 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5917074174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000676 -0.000321 0.000162 Rot= 1.000000 0.000005 -0.000001 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1794 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2596 1223. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642222 A.U. after 7 cycles NFock= 7 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 -0.000011653 -0.000000295 0.000003141 2 9 -0.000001239 -0.000001598 -0.000003070 3 9 -0.000003153 -0.000004013 -0.000000771 4 8 0.000003016 -0.000009158 -0.000003675 5 1 -0.000003407 0.000001654 0.000003424 6 7 -0.000006587 -0.000001247 -0.000009143 7 7 -0.000004737 -0.000004998 -0.000006679 8 7 0.000002487 -0.000005069 -0.000001760 9 7 0.000000394 -0.000000246 -0.000002974 10 7 0.000002904 -0.000000265 -0.000000885 11 6 0.000005563 0.000008524 0.000000490 12 6 0.000000289 0.000003467 0.000008152 13 6 -0.000004408 -0.000003665 0.000007011 14 6 -0.000023832 0.000025273 -0.000004694 15 6 0.000015328 -0.000022710 0.000009038 16 6 0.000002299 0.000007521 -0.000003212 17 6 -0.000003790 0.000010123 0.000001093 18 6 -0.000001724 -0.000009025 -0.000000102 19 6 -0.000001649 0.000001398 0.000003720 20 6 0.000005236 0.000008165 -0.000003109 21 6 0.000005122 -0.000009615 -0.000003285 22 6 0.000011026 0.000002833 0.000005365 23 6 0.000011892 -0.000001915 -0.000011152 24 6 -0.000008236 0.000003938 0.000012712 25 6 0.000001493 0.000004916 -0.000002951 26 6 0.000002753 -0.000000555 -0.000005974 27 6 -0.000000199 0.000007374 0.000004464 28 6 0.000003520 -0.000005059 -0.000005060 29 6 0.000000352 0.000001308 0.000005215 30 6 0.000003522 -0.000007725 -0.000004089 31 6 0.000000440 0.000002499 0.000006062 32 1 -0.000001043 -0.000001438 -0.000002893 33 1 -0.000001897 -0.000000404 0.000001971 34 1 -0.000002950 -0.000001188 0.000003261 35 1 -0.000002888 0.000000165 -0.000000412 36 1 -0.000004512 0.000001842 0.000000697 37 1 0.000000019 -0.000001890 0.000000606 38 1 0.000001058 -0.000001108 -0.000000332 39 1 0.000001545 -0.000000125 0.000000653 40 1 0.000001726 -0.000000092 0.000000664 41 1 0.000001069 0.000001183 -0.000000444 42 1 0.000002752 0.000001819 -0.000001298 43 1 0.000002100 -0.000000599 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025273 RMS 0.000005972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016558 RMS 0.000002730 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= -1.45D-08 DEPred=-1.64D-08 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.94D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00286 0.00447 0.00874 0.01147 Eigenvalues --- 0.01182 0.01492 0.01544 0.01710 0.01785 Eigenvalues --- 0.01805 0.01854 0.02018 0.02062 0.02064 Eigenvalues --- 0.02073 0.02127 0.02132 0.02169 0.02171 Eigenvalues --- 0.02174 0.02199 0.02202 0.02206 0.02264 Eigenvalues --- 0.02294 0.02325 0.02383 0.02467 0.02484 Eigenvalues --- 0.02523 0.02568 0.03751 0.04348 0.04783 Eigenvalues --- 0.05504 0.06225 0.06562 0.06997 0.07513 Eigenvalues --- 0.08073 0.08442 0.09518 0.11904 0.12887 Eigenvalues --- 0.15451 0.15849 0.15938 0.15973 0.16000 Eigenvalues --- 0.16002 0.16005 0.16012 0.16030 0.16083 Eigenvalues --- 0.16495 0.18034 0.20422 0.21184 0.22044 Eigenvalues --- 0.22371 0.22994 0.23557 0.23625 0.23824 Eigenvalues --- 0.23877 0.24017 0.24316 0.24898 0.24981 Eigenvalues --- 0.25028 0.25071 0.25419 0.25850 0.26653 Eigenvalues --- 0.27509 0.28350 0.31909 0.32666 0.34316 Eigenvalues --- 0.34582 0.34720 0.34962 0.35206 0.35316 Eigenvalues --- 0.35360 0.35389 0.35444 0.35523 0.35743 Eigenvalues --- 0.35833 0.35892 0.36552 0.37283 0.39322 Eigenvalues --- 0.40172 0.40369 0.41303 0.41689 0.42364 Eigenvalues --- 0.43189 0.44395 0.45093 0.45470 0.46307 Eigenvalues --- 0.46523 0.46627 0.46927 0.47388 0.48973 Eigenvalues --- 0.49601 0.50425 0.51435 0.52112 0.53158 Eigenvalues --- 0.53706 0.54488 0.55259 0.56448 0.56862 Eigenvalues --- 0.60450 0.66165 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.25017243D-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: 1.53833 -0.77502 0.23669 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052043 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34978 -0.00000 0.00002 0.00002 0.00003 3.34982 R2 3.18287 -0.00001 -0.00001 -0.00001 -0.00003 3.18284 R3 2.54779 0.00000 0.00000 -0.00000 0.00000 2.54779 R4 2.59634 -0.00000 0.00001 0.00001 0.00003 2.59637 R5 1.82743 0.00000 -0.00000 -0.00000 -0.00001 1.82742 R6 2.66119 0.00001 0.00002 0.00003 0.00005 2.66124 R7 2.56888 0.00000 0.00001 0.00001 0.00001 2.56889 R8 2.49608 0.00001 0.00000 -0.00000 0.00000 2.49608 R9 2.55570 0.00000 0.00000 0.00000 0.00001 2.55570 R10 2.49609 -0.00000 -0.00000 -0.00000 -0.00001 2.49608 R11 2.54552 -0.00001 -0.00000 -0.00000 -0.00000 2.54551 R12 2.72462 0.00000 0.00000 0.00000 0.00000 2.72462 R13 2.53683 -0.00000 -0.00000 -0.00001 -0.00001 2.53682 R14 2.52840 0.00000 -0.00000 0.00000 0.00000 2.52840 R15 2.19732 -0.00000 0.00000 0.00000 0.00000 2.19733 R16 2.04431 0.00000 -0.00000 -0.00000 -0.00000 2.04431 R17 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R18 2.92938 0.00000 0.00000 0.00001 0.00001 2.92939 R19 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 R20 2.06480 0.00000 -0.00000 -0.00000 -0.00000 2.06479 R21 2.95671 -0.00002 -0.00004 -0.00005 -0.00009 2.95663 R22 2.79432 -0.00000 0.00001 0.00000 0.00001 2.79433 R23 2.64315 -0.00000 -0.00001 -0.00001 -0.00001 2.64313 R24 2.63838 0.00000 0.00000 0.00001 0.00002 2.63839 R25 2.62174 0.00000 0.00000 0.00000 0.00000 2.62175 R26 2.04756 0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.63910 -0.00001 -0.00000 -0.00000 -0.00000 2.63910 R28 2.61636 0.00000 0.00001 0.00001 0.00001 2.61638 R29 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R30 2.58760 0.00000 -0.00001 -0.00001 -0.00002 2.58759 R31 2.61100 -0.00000 -0.00000 -0.00001 -0.00001 2.61099 R32 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R33 2.65609 0.00001 0.00000 0.00000 0.00001 2.65610 R34 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 R35 2.78044 -0.00001 -0.00000 -0.00000 -0.00001 2.78043 R36 2.64895 -0.00000 -0.00000 -0.00000 -0.00000 2.64895 R37 2.65040 -0.00001 -0.00000 -0.00000 -0.00000 2.65039 R38 2.61947 0.00000 0.00000 0.00001 0.00001 2.61947 R39 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R40 2.64875 -0.00000 -0.00000 -0.00000 -0.00000 2.64875 R41 2.04913 0.00000 -0.00000 -0.00000 -0.00000 2.04913 R42 2.65025 -0.00000 0.00000 0.00000 0.00000 2.65025 R43 2.70212 0.00000 -0.00000 -0.00000 -0.00000 2.70212 R44 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R45 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55404 -0.00000 -0.00000 -0.00001 -0.00001 1.55403 A2 1.90688 -0.00000 -0.00000 -0.00001 -0.00002 1.90686 A3 1.78760 0.00000 0.00000 -0.00001 -0.00000 1.78760 A4 1.78559 0.00000 0.00000 0.00000 0.00001 1.78560 A5 1.91552 -0.00000 -0.00000 -0.00000 -0.00001 1.91551 A6 2.11292 0.00000 0.00000 0.00000 0.00000 2.11292 A7 2.25424 -0.00000 0.00000 0.00000 0.00001 2.25425 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01056 -0.00000 -0.00000 0.00000 -0.00000 2.01055 A10 2.15138 -0.00000 -0.00000 -0.00001 -0.00001 2.15138 A11 2.12122 0.00000 0.00000 0.00001 0.00001 2.12123 A12 1.92549 -0.00000 0.00000 0.00001 0.00001 1.92550 A13 2.21605 0.00000 0.00001 0.00001 0.00002 2.21607 A14 2.14164 -0.00000 -0.00001 -0.00002 -0.00003 2.14162 A15 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A16 1.87857 -0.00000 -0.00000 -0.00001 -0.00001 1.87857 A17 1.90765 -0.00000 0.00000 0.00000 0.00000 1.90765 A18 1.92137 0.00000 0.00000 0.00001 0.00002 1.92139 A19 1.88439 0.00000 -0.00000 -0.00000 -0.00000 1.88439 A20 1.91347 -0.00000 -0.00000 -0.00001 -0.00001 1.91346 A21 1.83602 0.00000 -0.00001 -0.00003 -0.00004 1.83598 A22 1.95510 -0.00000 -0.00002 0.00000 -0.00001 1.95509 A23 1.95700 -0.00000 0.00001 -0.00005 -0.00003 1.95697 A24 1.93373 -0.00000 -0.00000 0.00001 0.00001 1.93374 A25 1.93362 -0.00001 -0.00002 -0.00002 -0.00004 1.93358 A26 1.85037 0.00001 0.00004 0.00007 0.00011 1.85048 A27 2.09258 0.00000 0.00001 0.00001 0.00003 2.09261 A28 2.12925 -0.00000 -0.00000 0.00000 0.00000 2.12925 A29 2.06012 -0.00000 -0.00001 -0.00002 -0.00003 2.06009 A30 2.07445 0.00000 0.00000 0.00001 0.00002 2.07447 A31 2.13687 -0.00000 -0.00002 -0.00003 -0.00005 2.13682 A32 2.07042 -0.00000 0.00002 0.00002 0.00004 2.07046 A33 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 A34 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A35 2.12824 -0.00000 -0.00000 -0.00001 -0.00001 2.12823 A36 2.07550 -0.00000 0.00001 -0.00000 0.00001 2.07551 A37 2.06312 -0.00000 -0.00001 -0.00001 -0.00002 2.06310 A38 2.14327 0.00000 0.00000 0.00001 0.00002 2.14328 A39 2.07739 0.00000 -0.00001 -0.00000 -0.00002 2.07738 A40 2.04827 -0.00000 -0.00001 -0.00001 -0.00002 2.04825 A41 2.08745 0.00000 0.00000 -0.00000 0.00000 2.08745 A42 2.14683 0.00000 0.00001 0.00001 0.00003 2.14686 A43 2.23025 -0.00000 0.00002 -0.00002 -0.00000 2.23024 A44 2.04151 0.00000 -0.00001 0.00001 -0.00000 2.04150 A45 2.01142 -0.00000 -0.00001 0.00001 0.00001 2.01143 A46 1.96679 0.00000 -0.00001 0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 0.00000 -0.00002 -0.00001 2.19066 A48 2.12443 0.00000 -0.00000 0.00002 0.00002 2.12445 A49 1.95014 0.00000 0.00000 0.00001 0.00002 1.95016 A50 2.09843 -0.00000 0.00001 -0.00001 0.00000 2.09843 A51 2.23459 -0.00000 -0.00001 -0.00001 -0.00002 2.23457 A52 1.99571 -0.00000 -0.00000 -0.00001 -0.00001 1.99570 A53 2.09942 -0.00000 0.00001 0.00000 0.00001 2.09943 A54 2.18801 0.00000 -0.00001 0.00000 -0.00000 2.18801 A55 2.12262 -0.00000 -0.00001 -0.00000 -0.00001 2.12261 A56 2.08033 0.00000 0.00000 0.00000 0.00000 2.08033 A57 2.08023 0.00000 0.00001 0.00000 0.00001 2.08024 A58 2.10510 -0.00000 -0.00000 -0.00000 -0.00001 2.10510 A59 2.10932 0.00000 -0.00000 0.00000 0.00000 2.10932 A60 2.06875 0.00000 0.00000 0.00000 0.00001 2.06875 A61 2.08942 0.00000 -0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09476 A64 2.09687 -0.00000 0.00000 0.00000 0.00001 2.09688 A65 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A66 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A67 2.08854 -0.00000 -0.00000 -0.00000 -0.00001 2.08854 A68 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A70 2.10619 -0.00000 -0.00000 0.00000 -0.00000 2.10619 A71 2.07936 0.00000 0.00000 0.00000 0.00000 2.07936 A72 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 0.00000 -0.00000 0.00000 3.14175 A74 3.14133 0.00000 -0.00001 0.00001 -0.00000 3.14133 D1 -0.00651 -0.00000 0.00016 -0.00027 -0.00012 -0.00663 D2 3.08107 -0.00000 0.00008 -0.00015 -0.00007 3.08099 D3 0.00146 0.00000 -0.00017 0.00027 0.00010 0.00155 D4 3.13639 0.00000 -0.00007 0.00008 0.00001 3.13640 D5 -2.88377 -0.00000 -0.00004 -0.00022 -0.00026 -2.88403 D6 -0.78166 -0.00001 -0.00006 -0.00022 -0.00028 -0.78193 D7 1.29638 0.00000 -0.00001 -0.00015 -0.00017 1.29621 D8 0.00223 -0.00000 0.00010 -0.00018 -0.00008 0.00215 D9 3.13624 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D10 -0.00452 0.00000 -0.00007 0.00013 0.00007 -0.00445 D11 3.13884 0.00000 -0.00003 0.00005 0.00002 3.13886 D12 -0.00374 -0.00000 0.00005 -0.00006 -0.00001 -0.00375 D13 -3.11418 -0.00000 0.00003 -0.00006 -0.00003 -3.11421 D14 0.00092 0.00000 -0.00010 0.00015 0.00005 0.00097 D15 -3.13324 -0.00000 0.00001 -0.00002 -0.00002 -3.13325 D16 0.00548 -0.00000 0.00001 -0.00005 -0.00004 0.00545 D17 -3.13779 0.00000 -0.00002 0.00003 0.00001 -3.13778 D18 3.11266 -0.00000 0.00003 -0.00005 -0.00002 3.11264 D19 -0.03061 0.00000 -0.00000 0.00003 0.00003 -0.03058 D20 1.78202 0.00000 0.00001 0.00001 0.00002 1.78204 D21 -0.33441 -0.00000 0.00001 -0.00000 0.00000 -0.33441 D22 -2.41145 0.00000 0.00001 0.00001 0.00002 -2.41143 D23 -1.32176 0.00000 -0.00001 0.00001 -0.00000 -1.32176 D24 2.84499 -0.00000 -0.00002 -0.00000 -0.00002 2.84497 D25 0.76796 0.00000 -0.00001 0.00001 -0.00000 0.76795 D26 0.00993 0.00000 -0.00010 0.00020 0.00011 0.01004 D27 -3.07997 0.00000 -0.00002 0.00009 0.00006 -3.07991 D28 -0.00896 0.00000 -0.00003 0.00000 -0.00003 -0.00899 D29 -3.14106 -0.00000 0.00002 -0.00007 -0.00005 -3.14111 D30 1.14070 0.00000 -0.00005 -0.00003 -0.00008 1.14062 D31 -0.97544 0.00000 -0.00002 -0.00003 -0.00005 -0.97549 D32 -3.02411 -0.00000 -0.00005 -0.00012 -0.00016 -3.02428 D33 -3.05082 0.00000 -0.00005 -0.00003 -0.00007 -3.05090 D34 1.11622 0.00000 -0.00002 -0.00002 -0.00004 1.11617 D35 -0.93245 -0.00000 -0.00005 -0.00011 -0.00016 -0.93261 D36 -0.96253 0.00000 -0.00005 -0.00003 -0.00008 -0.96262 D37 -3.07868 0.00000 -0.00002 -0.00003 -0.00005 -3.07873 D38 1.15584 -0.00000 -0.00005 -0.00012 -0.00017 1.15567 D39 -0.04244 0.00000 0.00002 -0.00005 -0.00003 -0.04246 D40 -3.12955 -0.00000 0.00002 -0.00005 -0.00003 -3.12958 D41 2.00188 0.00000 -0.00000 -0.00007 -0.00008 2.00180 D42 -1.08523 0.00000 -0.00001 -0.00008 -0.00008 -1.08532 D43 -2.18228 -0.00000 -0.00001 -0.00004 -0.00005 -2.18233 D44 1.01380 -0.00000 -0.00001 -0.00005 -0.00006 1.01374 D45 0.10959 -0.00000 0.00022 0.00009 0.00031 0.10989 D46 -3.02673 -0.00000 0.00014 0.00005 0.00020 -3.02654 D47 -1.93587 0.00000 0.00024 0.00017 0.00041 -1.93546 D48 1.21099 0.00000 0.00016 0.00013 0.00030 1.21129 D49 2.24822 0.00000 0.00023 0.00012 0.00035 2.24857 D50 -0.88810 0.00000 0.00016 0.00008 0.00024 -0.88786 D51 -3.11096 -0.00000 -0.00001 -0.00002 -0.00003 -3.11098 D52 -0.02798 0.00000 0.00003 0.00004 0.00007 -0.02791 D53 -0.02171 -0.00000 -0.00000 -0.00002 -0.00002 -0.02173 D54 3.06127 0.00000 0.00003 0.00004 0.00007 3.06134 D55 0.05415 -0.00000 -0.00003 -0.00002 -0.00004 0.05411 D56 -3.12593 0.00000 0.00001 0.00004 0.00005 -3.12588 D57 -3.03393 -0.00000 -0.00003 -0.00002 -0.00005 -3.03398 D58 0.06917 0.00000 0.00001 0.00004 0.00005 0.06922 D59 3.13938 -0.00000 -0.00001 0.00000 -0.00000 3.13938 D60 -0.05363 -0.00000 -0.00000 -0.00001 -0.00001 -0.05364 D61 0.05415 -0.00000 -0.00004 -0.00005 -0.00009 0.05406 D62 -3.13887 -0.00000 -0.00003 -0.00006 -0.00010 -3.13896 D63 -3.10969 0.00000 0.00001 0.00000 0.00001 -3.10968 D64 0.08511 0.00000 -0.00001 -0.00001 -0.00002 0.08510 D65 0.08407 0.00000 -0.00000 0.00002 0.00001 0.08408 D66 -3.00432 0.00000 -0.00002 0.00001 -0.00001 -3.00433 D67 -0.03697 0.00000 0.00001 0.00000 0.00001 -0.03696 D68 3.04883 0.00000 0.00002 0.00001 0.00003 3.04887 D69 3.06292 0.00000 0.00003 0.00003 0.00006 3.06298 D70 -0.03935 -0.00000 -0.00001 -0.00003 -0.00004 -0.03939 D71 0.07883 -0.00001 -0.00002 -0.00022 -0.00024 0.07858 D72 -3.12136 -0.00000 -0.00010 -0.00009 -0.00020 -3.12156 D73 -3.06796 -0.00000 0.00006 -0.00019 -0.00013 -3.06809 D74 0.01503 -0.00000 -0.00003 -0.00006 -0.00009 0.01495 D75 0.00390 -0.00000 0.00015 -0.00022 -0.00006 0.00384 D76 3.13544 -0.00000 0.00010 -0.00013 -0.00004 3.13540 D77 -3.13039 -0.00000 0.00005 -0.00001 0.00004 -3.13035 D78 0.00114 0.00000 -0.00001 0.00007 0.00006 0.00120 D79 -3.08552 0.00000 0.00027 0.00007 0.00034 -3.08518 D80 0.05642 0.00000 0.00027 0.00005 0.00032 0.05673 D81 0.06669 -0.00000 0.00034 -0.00002 0.00032 0.06700 D82 -3.07456 -0.00000 0.00033 -0.00003 0.00029 -3.07427 D83 -3.13887 -0.00000 -0.00000 -0.00001 -0.00001 -3.13888 D84 0.00755 -0.00000 0.00002 -0.00001 0.00001 0.00757 D85 0.00238 0.00000 0.00001 0.00000 0.00001 0.00240 D86 -3.13438 0.00000 0.00003 0.00000 0.00003 -3.13435 D87 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D88 -0.00124 0.00000 0.00000 0.00001 0.00002 -0.00123 D89 -0.00215 -0.00000 -0.00001 -0.00000 -0.00001 -0.00216 D90 3.14068 0.00000 -0.00001 -0.00000 -0.00001 3.14067 D91 -0.00082 -0.00000 -0.00000 -0.00000 -0.00001 -0.00082 D92 -3.14089 -0.00000 0.00000 -0.00000 0.00000 -3.14089 D93 3.13606 -0.00000 -0.00002 -0.00000 -0.00003 3.13603 D94 -0.00402 0.00000 -0.00002 -0.00000 -0.00002 -0.00404 D95 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D96 3.14103 0.00000 0.00000 0.00000 0.00001 3.14104 D97 3.13907 -0.00000 -0.00001 -0.00000 -0.00001 3.13906 D98 -0.00208 0.00000 -0.00000 0.00000 -0.00000 -0.00208 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00001 -3.14080 D102 0.00012 -0.00000 -0.00001 -0.00000 -0.00001 0.00011 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14069 -0.00000 0.00000 -0.00000 0.00000 3.14069 D105 -3.14056 0.00000 0.00001 0.00000 0.00001 -3.14056 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002542 0.000006 NO RMS Displacement 0.000520 0.000004 NO Predicted change in Energy=-6.774469D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191339 5.353090 7.722401 2 9 0 -0.346972 7.427699 1.442283 3 9 0 2.938735 10.161832 4.811169 4 8 0 2.709861 5.928138 5.037466 5 1 0 1.763345 5.737660 4.982925 6 7 0 5.190544 6.074111 1.645983 7 7 0 4.918886 8.140608 2.527627 8 7 0 4.747644 7.191904 3.476140 9 7 0 1.873367 7.725542 8.747358 10 7 0 -0.088819 9.148430 15.955039 11 6 0 5.182236 7.419667 1.452643 12 6 0 4.909056 5.970149 2.932316 13 6 0 4.402607 7.547445 4.830153 14 6 0 2.898775 7.320591 5.130234 15 6 0 2.004976 8.102925 4.111908 16 6 0 1.189092 7.401655 3.218110 17 6 0 0.433215 8.115933 2.299823 18 6 0 0.415640 9.512288 2.284245 19 6 0 1.251735 10.202012 3.145721 20 6 0 2.037571 9.495455 4.016467 21 6 0 2.546050 7.842589 6.468009 22 6 0 2.194318 7.120970 7.592542 23 6 0 1.764591 5.501303 9.344974 24 6 0 1.638487 6.847433 9.729156 25 6 0 1.270539 7.318398 11.073645 26 6 0 1.083613 6.426764 12.139004 27 6 0 0.733949 6.893050 13.396688 28 6 0 0.566581 8.268872 13.605830 29 6 0 0.753279 9.169932 12.547480 30 6 0 1.102317 8.693141 11.294706 31 6 0 0.205248 8.753878 14.901522 32 1 0 5.381940 7.882874 0.495641 33 1 0 4.814215 5.059149 3.505058 34 1 0 1.164964 6.319066 3.180228 35 1 0 -0.295940 10.011294 1.626281 36 1 0 2.556535 8.920353 6.594218 37 1 0 1.616364 4.618328 9.951992 38 1 0 1.213226 5.359095 11.999992 39 1 0 0.591405 6.198316 14.216961 40 1 0 0.623657 10.234019 12.712167 41 1 0 1.247925 9.382053 10.470408 42 1 0 4.657708 8.595513 4.970854 43 1 0 4.981195 6.932473 5.523632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084271 0.000000 3 F 5.670791 5.442494 0.000000 4 O 2.794355 4.951590 4.245910 0.000000 5 H 2.799250 4.454864 4.580866 0.967031 0.000000 6 N 6.814540 5.704189 5.639016 4.204433 4.795213 7 N 6.495802 5.423603 3.636057 4.009253 4.664771 8 N 5.286461 5.490654 3.724906 2.861364 3.645719 9 N 2.603877 7.640860 4.750168 4.206386 4.258490 10 N 9.347731 14.616691 11.592192 11.721617 11.638349 11 C 7.247487 5.529224 4.881850 4.603070 5.194310 12 C 5.541810 5.654244 4.998246 3.044648 3.762253 13 C 4.250882 5.835280 2.996381 2.351706 3.203804 14 C 3.330294 4.913993 2.859379 1.408269 1.953605 15 C 4.542244 3.621393 2.366425 2.466418 2.532101 16 C 5.048738 2.348134 3.635610 2.791782 2.492633 17 C 6.334718 1.348234 4.095142 4.179025 3.824195 18 C 7.072876 2.374023 3.629499 5.068511 4.831873 19 C 6.733565 3.626896 2.370928 4.896001 4.854637 20 C 5.560286 4.072847 1.373938 3.770963 3.889764 21 C 2.810147 5.813745 2.877188 2.395498 2.692365 22 C 1.772646 6.661676 4.187724 2.866539 2.984859 23 C 1.684288 8.403702 6.607157 4.430615 4.368448 24 C 2.562376 8.541137 6.071448 4.899479 4.875848 25 C 3.992637 9.766853 7.077189 6.359240 6.311772 26 C 4.678271 10.838279 8.431452 7.302408 7.221244 27 C 6.057475 12.015076 9.447601 8.643603 8.554881 28 C 6.764346 12.226775 9.303574 9.137262 9.066078 29 C 6.318045 11.294748 8.100037 8.410574 8.367988 30 C 5.010317 10.038527 6.896792 7.027268 7.000743 31 C 8.188388 13.535686 10.548436 10.562078 10.483501 32 H 8.294926 5.824409 5.457717 5.620424 6.150763 33 H 4.975124 6.041764 5.591129 2.744398 3.457206 34 H 4.755827 2.556456 4.535756 2.447216 1.986406 35 H 8.065240 2.590642 4.541948 6.110907 5.811339 36 H 3.759193 6.099246 2.206040 3.376439 3.654443 37 H 2.416930 9.174007 7.675101 5.202298 5.095698 38 H 4.387998 10.870996 8.816056 7.144263 7.048771 39 H 6.741922 12.867957 10.473220 9.424647 9.319499 40 H 7.153940 11.654520 8.233503 9.043997 9.014284 41 H 4.967305 9.373913 5.957674 6.601791 6.607551 42 H 4.916024 6.233893 2.331034 3.303549 4.067530 43 H 3.887459 6.729934 3.886901 2.530614 3.474838 6 7 8 9 10 6 N 0.000000 7 N 2.263074 0.000000 8 N 2.189771 1.352420 0.000000 9 N 8.010020 6.937760 6.027601 0.000000 10 N 15.558670 14.366218 13.525616 7.604305 0.000000 11 C 1.359400 1.320870 2.082135 8.015924 15.527142 12 C 1.320870 2.207887 1.347029 6.790547 14.306347 13 C 3.595900 2.433107 1.441808 4.666183 12.103684 14 C 4.352691 3.395120 2.484130 3.781406 11.377308 15 C 4.510511 3.316962 2.959119 4.652648 12.072151 16 C 4.499508 3.864477 3.574055 5.580835 12.919506 17 C 5.218115 4.491519 4.566382 6.617941 13.704141 18 C 5.918458 4.713806 5.056783 6.862161 13.684937 19 C 5.899406 4.251991 4.625074 6.156108 12.922296 20 C 5.221688 3.514858 3.597610 5.053799 12.131425 21 C 5.776919 4.609314 3.771165 2.379419 9.932346 22 C 6.740537 5.840915 4.844509 1.342430 8.902509 23 C 8.446285 7.961892 6.797054 2.305692 7.773650 24 C 8.863003 8.018437 6.991832 1.337973 6.858557 25 C 10.285694 9.328499 8.356336 2.437372 5.387475 26 C 11.273630 10.489288 9.436937 3.716692 4.831582 27 C 12.594085 11.713522 10.705902 4.858764 3.508397 28 C 13.009072 11.903176 11.011438 5.060400 2.592673 29 C 12.170295 10.899966 10.107263 4.216846 3.510135 30 C 10.801425 9.577744 8.756261 2.831916 4.831645 31 C 14.413314 13.255480 12.394050 6.458624 1.162775 32 H 2.152102 2.099955 3.124603 8.968035 16.447608 33 H 2.151263 3.234457 2.133990 6.575709 13.991569 34 H 4.314998 4.223249 3.699326 5.785581 13.144317 35 H 6.753022 5.613047 6.067016 7.787188 14.356209 36 H 6.286822 4.767166 4.184603 2.555446 9.730102 37 H 9.158813 8.856315 7.639691 3.342451 7.711424 38 H 11.114667 10.544877 9.407835 4.076210 5.629990 39 H 13.386448 12.615075 11.559705 5.821718 3.490959 40 H 12.673662 11.249720 10.562477 4.855300 3.493186 41 H 10.215537 8.837698 8.121858 2.470649 5.650013 42 H 4.206679 2.498902 2.052408 4.771937 11.978629 43 H 3.977031 3.231024 2.077034 4.547523 11.808039 11 12 13 14 15 11 C 0.000000 12 C 2.089297 0.000000 13 C 3.468677 2.519154 0.000000 14 C 4.329975 3.270438 1.550168 0.000000 15 C 4.199227 3.791286 2.563799 1.564580 0.000000 16 C 4.366050 3.996125 3.598140 2.566282 1.398685 17 C 4.873982 5.003758 4.741499 3.837027 2.398802 18 C 5.271723 5.758258 5.122320 4.366823 2.802257 19 C 5.104586 5.597339 4.451071 3.866991 2.430443 20 C 4.557522 4.674248 3.170209 2.590788 1.396177 21 C 5.681745 4.646607 2.493288 1.478695 2.431409 22 C 6.834854 5.514698 3.562192 2.568865 3.621450 23 C 8.811884 7.157490 5.615107 4.728659 5.849034 24 C 9.021434 7.593634 5.668386 4.791898 5.767499 25 C 10.386304 9.018748 6.988813 6.162410 7.044194 26 C 11.488380 9.980262 8.104996 7.294971 8.251830 27 C 12.756363 11.304263 9.341992 8.555906 9.449151 28 C 13.027869 11.750112 9.604586 8.841612 9.603702 29 C 12.073711 10.952647 8.689488 7.939695 8.594425 30 C 10.730036 9.583085 7.348128 6.565963 7.263315 31 C 14.402182 13.158147 10.977512 10.236575 10.958035 32 H 1.081802 3.133612 4.456411 5.287884 4.952745 33 H 3.149586 1.080254 2.849019 3.379974 4.186246 34 H 4.509363 3.768479 3.835818 2.794938 2.180780 35 H 6.062763 6.717780 6.197716 5.451951 3.887728 36 H 5.965078 5.258098 2.899101 2.195363 2.671006 37 H 9.633373 7.870521 6.525038 5.674166 6.811756 38 H 11.456246 9.810978 8.146632 7.340444 8.389121 39 H 13.619663 12.084593 10.220449 9.442037 10.379683 40 H 12.469085 11.497422 9.144631 8.435042 8.967389 41 H 10.032440 9.048083 6.717908 5.957549 6.529917 42 H 3.746405 3.333370 1.087806 2.178226 2.831504 43 H 4.104963 2.765174 1.092642 2.154500 3.495826 16 17 18 19 20 16 C 0.000000 17 C 1.387370 0.000000 18 C 2.434153 1.396552 0.000000 19 C 2.801993 2.395254 1.384527 0.000000 20 C 2.396098 2.724684 2.373086 1.369291 0.000000 21 C 3.549310 4.681085 4.983014 4.275479 3.000096 22 C 4.497212 5.666066 6.087702 5.491402 4.295470 23 C 6.440574 7.631710 8.231741 7.796821 6.664890 24 C 6.550025 7.632611 8.001469 7.398945 6.309208 25 C 7.856398 8.849696 9.099316 8.436087 7.425071 26 C 8.974625 10.004289 10.348088 9.754994 8.735131 27 C 10.201436 11.168093 11.421389 10.784232 9.821431 28 C 10.442429 11.307828 11.390661 10.659284 9.778763 29 C 9.505466 10.306688 10.274493 9.471363 8.633283 30 C 8.179662 9.038185 9.073640 8.288846 7.381814 31 C 11.802481 12.619895 12.641801 11.890798 11.063081 32 H 5.022288 5.272501 5.524330 5.427699 5.116779 33 H 4.325643 5.476283 6.377169 6.266532 5.258526 34 H 1.083520 2.130563 3.400137 3.884068 3.398556 35 H 3.398449 2.139561 1.090078 2.177239 3.379992 36 H 3.946448 4.857716 4.848679 3.903497 2.691630 37 H 7.298948 8.496397 9.175343 8.811118 7.693780 38 H 9.016323 10.114438 10.596268 10.092246 9.029158 39 H 11.080612 12.071472 12.385597 11.791436 10.817236 40 H 9.923664 10.627297 10.454938 9.587095 8.840805 41 H 7.518062 8.308144 8.229394 7.370440 6.503058 42 H 4.065551 5.021030 5.104261 4.184806 2.930165 43 H 4.462690 5.698916 6.163876 5.500292 4.183939 21 22 23 24 25 21 C 0.000000 22 C 1.381674 0.000000 23 C 3.790676 2.424666 0.000000 24 C 3.528326 2.224610 1.405547 0.000000 25 C 4.807660 3.606997 2.556213 1.471342 0.000000 26 C 6.025236 4.731375 3.021062 2.508429 1.401764 27 C 7.224398 5.989386 4.406310 3.777706 2.421854 28 C 7.419468 6.334575 5.220111 4.265921 2.794802 29 C 6.475789 5.552140 4.973695 3.757732 2.422381 30 C 5.109287 4.167758 3.798406 2.478924 1.402528 31 C 8.799656 7.748805 6.624652 5.695795 4.224700 32 H 6.611586 7.817124 9.852298 10.017153 11.362940 33 H 4.655232 5.274703 6.603054 7.212669 8.657099 34 H 3.877889 4.601210 6.247590 6.587249 7.957125 35 H 6.018515 7.081781 9.174095 8.911150 9.947775 36 H 1.085179 2.089409 4.459118 3.868804 4.928013 37 H 4.837181 3.487729 1.081706 2.240325 2.944160 38 H 6.208623 4.846892 2.715391 2.748217 2.168011 39 H 8.159076 6.877757 5.059491 4.653829 3.405325 40 H 6.957301 6.194240 5.919317 4.625711 3.406473 41 H 4.480433 3.780247 4.073544 2.669512 2.150135 42 H 2.695823 3.887906 6.089104 5.900246 7.095632 43 H 2.765879 3.476004 5.195907 5.372835 6.687343 26 27 28 29 30 26 C 0.000000 27 C 1.386166 0.000000 28 C 2.410863 1.401656 0.000000 29 C 2.793017 2.430169 1.402451 0.000000 30 C 2.418605 2.791836 2.410044 1.385136 0.000000 31 C 3.717322 2.450863 1.429898 2.452539 3.717195 32 H 12.496550 13.748475 13.971891 12.974122 11.644377 33 H 9.504356 10.856156 11.417982 10.731036 9.362836 34 H 8.959793 10.241645 10.623229 9.800119 8.454875 35 H 11.192380 12.219926 12.136291 11.003696 9.857540 36 H 6.255568 7.328395 7.317585 6.225380 4.925542 37 H 2.887436 4.221250 5.270584 5.310234 4.321021 38 H 1.084455 2.129198 3.385804 3.877341 3.409632 39 H 2.147641 1.084353 2.159004 3.412312 3.876177 40 H 3.877533 3.412155 2.159558 1.084529 2.147700 41 H 3.397785 3.875877 3.396214 2.145670 1.084098 42 H 8.298192 9.449282 9.560692 8.542821 7.255442 43 H 7.694806 8.945707 9.305736 8.497997 7.172932 31 32 33 34 35 31 C 0.000000 32 H 15.332520 0.000000 33 H 12.836393 4.165612 0.000000 34 H 12.009916 5.237880 3.874266 0.000000 35 H 13.344073 6.168212 7.359839 4.263981 0.000000 36 H 8.635251 6.800876 5.435892 4.512039 5.831566 37 H 6.602414 10.689219 7.209961 6.996647 10.102398 38 H 4.578149 12.493907 9.231522 8.871985 11.468845 39 H 2.673694 14.630843 11.570423 11.052286 13.185272 40 H 2.675660 13.319633 11.362698 10.318804 11.126191 41 H 4.595274 10.901082 8.939912 7.907939 8.999891 42 H 10.884284 4.589106 3.831308 4.537380 6.142412 43 H 10.680450 5.132694 2.758961 4.520114 7.246836 36 37 38 39 40 36 H 0.000000 37 H 5.537688 0.000000 38 H 6.611311 2.214850 0.000000 39 H 8.329311 4.662281 2.450695 0.000000 40 H 6.549124 6.335615 4.961821 4.307243 0.000000 41 H 4.117095 4.805994 4.304070 4.960227 2.478112 42 H 2.675025 7.062543 8.470397 10.381322 8.881789 43 H 3.313125 6.023930 7.656132 9.766433 9.031244 41 42 43 41 H 0.000000 42 H 6.518463 0.000000 43 H 6.663959 1.782108 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148390 0.0583639 0.0552052 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5817937721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000570 0.000336 -0.000230 Rot= 1.000000 -0.000006 0.000001 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2909 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2998 859. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642223 A.U. after 7 cycles NFock= 7 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 -0.000000741 0.000003693 0.000001775 2 9 -0.000002415 -0.000001095 -0.000003078 3 9 -0.000004815 -0.000005805 -0.000005946 4 8 0.000007528 0.000002276 -0.000000214 5 1 -0.000007499 0.000001058 0.000001316 6 7 0.000003648 0.000002590 -0.000005187 7 7 -0.000000864 -0.000001455 -0.000002195 8 7 0.000004176 -0.000001883 -0.000004267 9 7 0.000001093 0.000001345 0.000004284 10 7 0.000003665 -0.000001202 -0.000003382 11 6 -0.000004980 0.000000863 -0.000001562 12 6 -0.000007096 0.000001898 0.000007999 13 6 -0.000001190 -0.000001431 0.000004324 14 6 -0.000020441 0.000002553 -0.000000528 15 6 0.000009050 -0.000006343 0.000001084 16 6 0.000001689 0.000000862 -0.000000971 17 6 -0.000001788 0.000012493 0.000005405 18 6 -0.000001056 -0.000010058 -0.000002783 19 6 -0.000005700 -0.000000506 -0.000003430 20 6 0.000009476 0.000005196 0.000012113 21 6 0.000005464 -0.000003393 -0.000004624 22 6 0.000003117 -0.000004987 -0.000001449 23 6 0.000002323 -0.000004339 -0.000005940 24 6 -0.000002073 0.000005774 0.000006782 25 6 0.000002301 0.000003468 -0.000003550 26 6 0.000000887 0.000001757 -0.000001086 27 6 0.000001235 0.000005213 -0.000000473 28 6 0.000003489 -0.000003321 -0.000004831 29 6 0.000000762 -0.000002028 0.000004248 30 6 0.000002626 -0.000005073 -0.000002760 31 6 -0.000000721 0.000003969 0.000009276 32 1 -0.000000683 -0.000000748 -0.000002411 33 1 -0.000001587 -0.000001883 -0.000000370 34 1 -0.000002774 -0.000000833 -0.000001192 35 1 -0.000001656 0.000001821 0.000000267 36 1 -0.000002523 0.000001303 0.000001878 37 1 -0.000000663 -0.000001257 0.000000507 38 1 0.000001167 -0.000001780 -0.000000415 39 1 0.000001428 -0.000000367 0.000001549 40 1 0.000001663 0.000000835 0.000001015 41 1 0.000001262 0.000000978 -0.000000436 42 1 0.000000144 0.000002005 -0.000000675 43 1 0.000003073 -0.000002162 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020441 RMS 0.000004233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009951 RMS 0.000002171 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= -8.62D-09 DEPred=-6.77D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.25D-03 DXMaxT set to 1.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00304 0.00380 0.00755 0.01148 Eigenvalues --- 0.01183 0.01514 0.01530 0.01716 0.01785 Eigenvalues --- 0.01808 0.01868 0.02019 0.02062 0.02064 Eigenvalues --- 0.02071 0.02127 0.02132 0.02139 0.02169 Eigenvalues --- 0.02171 0.02185 0.02200 0.02206 0.02247 Eigenvalues --- 0.02294 0.02307 0.02414 0.02463 0.02472 Eigenvalues --- 0.02518 0.02646 0.03706 0.04539 0.04769 Eigenvalues --- 0.05505 0.06176 0.06556 0.07085 0.07458 Eigenvalues --- 0.08089 0.08442 0.09467 0.11985 0.13052 Eigenvalues --- 0.15621 0.15850 0.15910 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16011 0.16085 0.16119 Eigenvalues --- 0.16536 0.17943 0.19528 0.21879 0.22060 Eigenvalues --- 0.22395 0.23000 0.23614 0.23695 0.23858 Eigenvalues --- 0.23898 0.24042 0.24467 0.24867 0.25014 Eigenvalues --- 0.25035 0.25079 0.25372 0.25847 0.26817 Eigenvalues --- 0.27451 0.28262 0.31920 0.32705 0.34324 Eigenvalues --- 0.34445 0.34729 0.34963 0.35207 0.35318 Eigenvalues --- 0.35360 0.35419 0.35445 0.35523 0.35741 Eigenvalues --- 0.35832 0.35892 0.36486 0.37228 0.39389 Eigenvalues --- 0.39891 0.41150 0.41478 0.41705 0.42368 Eigenvalues --- 0.43079 0.44485 0.45229 0.45489 0.46357 Eigenvalues --- 0.46511 0.46651 0.46903 0.47586 0.48975 Eigenvalues --- 0.49444 0.50529 0.51508 0.52099 0.53186 Eigenvalues --- 0.53780 0.54438 0.55482 0.56685 0.59540 Eigenvalues --- 0.60848 0.65046 1.27131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.92394025D-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: 1.66029 -0.62770 -0.03259 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039776 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34982 -0.00000 0.00002 -0.00001 0.00001 3.34983 R2 3.18284 -0.00000 -0.00002 -0.00000 -0.00002 3.18282 R3 2.54779 0.00000 -0.00000 0.00001 0.00001 2.54780 R4 2.59637 -0.00001 0.00002 -0.00002 0.00000 2.59637 R5 1.82742 0.00001 -0.00000 0.00001 0.00000 1.82743 R6 2.66124 -0.00000 0.00004 -0.00001 0.00002 2.66127 R7 2.56889 -0.00000 0.00001 -0.00000 0.00001 2.56890 R8 2.49608 0.00001 -0.00000 0.00001 0.00001 2.49609 R9 2.55570 0.00000 0.00000 0.00000 0.00001 2.55571 R10 2.49608 -0.00000 -0.00001 0.00000 -0.00000 2.49608 R11 2.54551 -0.00000 -0.00000 -0.00000 -0.00001 2.54551 R12 2.72462 0.00000 0.00000 0.00000 0.00001 2.72463 R13 2.53682 0.00000 -0.00001 0.00001 0.00000 2.53683 R14 2.52840 -0.00000 0.00000 -0.00000 -0.00000 2.52840 R15 2.19733 -0.00000 0.00000 -0.00000 -0.00000 2.19733 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R18 2.92939 0.00000 0.00001 0.00001 0.00002 2.92941 R19 2.05565 0.00000 0.00000 0.00000 0.00000 2.05566 R20 2.06479 0.00000 -0.00000 0.00001 0.00000 2.06480 R21 2.95663 -0.00001 -0.00006 -0.00000 -0.00006 2.95657 R22 2.79433 -0.00000 0.00001 -0.00001 0.00000 2.79433 R23 2.64313 0.00000 -0.00001 0.00000 -0.00001 2.64313 R24 2.63839 -0.00000 0.00001 -0.00000 0.00001 2.63840 R25 2.62175 0.00000 0.00000 0.00000 0.00001 2.62175 R26 2.04756 0.00000 -0.00000 0.00000 -0.00000 2.04756 R27 2.63910 -0.00001 -0.00000 -0.00001 -0.00001 2.63909 R28 2.61638 0.00000 0.00001 -0.00000 0.00001 2.61639 R29 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R30 2.58759 0.00001 -0.00001 0.00001 -0.00000 2.58758 R31 2.61099 -0.00000 -0.00001 -0.00000 -0.00001 2.61098 R32 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R33 2.65610 0.00001 0.00000 0.00001 0.00001 2.65611 R34 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 R35 2.78043 -0.00000 -0.00001 -0.00000 -0.00001 2.78042 R36 2.64895 -0.00000 -0.00000 0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 -0.00000 -0.00000 -0.00001 2.65039 R38 2.61947 0.00000 0.00001 -0.00000 0.00001 2.61948 R39 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R40 2.64875 -0.00000 -0.00000 -0.00000 -0.00001 2.64874 R41 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R42 2.65025 -0.00000 0.00000 -0.00000 -0.00000 2.65025 R43 2.70212 0.00001 -0.00000 0.00001 0.00001 2.70212 R44 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R45 2.04946 0.00000 -0.00000 0.00000 -0.00000 2.04946 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55403 0.00000 -0.00001 0.00000 -0.00000 1.55403 A2 1.90686 -0.00000 -0.00001 -0.00001 -0.00002 1.90684 A3 1.78760 0.00000 -0.00000 0.00001 0.00000 1.78760 A4 1.78560 0.00000 0.00000 0.00000 0.00001 1.78561 A5 1.91551 0.00000 -0.00000 0.00000 -0.00000 1.91551 A6 2.11292 0.00000 0.00000 0.00000 0.00000 2.11292 A7 2.25425 -0.00000 0.00000 -0.00000 -0.00000 2.25425 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01055 -0.00000 -0.00000 -0.00001 -0.00001 2.01054 A10 2.15138 -0.00000 -0.00000 0.00000 -0.00000 2.15137 A11 2.12123 0.00000 0.00001 0.00001 0.00001 2.12124 A12 1.92550 -0.00000 0.00000 -0.00001 -0.00000 1.92550 A13 2.21607 0.00000 0.00001 -0.00000 0.00001 2.21608 A14 2.14162 0.00000 -0.00002 0.00001 -0.00001 2.14161 A15 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A16 1.87857 -0.00000 -0.00001 -0.00001 -0.00002 1.87855 A17 1.90765 -0.00000 0.00000 0.00001 0.00001 1.90766 A18 1.92139 -0.00000 0.00001 -0.00002 -0.00001 1.92139 A19 1.88439 0.00000 -0.00000 0.00002 0.00002 1.88441 A20 1.91346 -0.00000 -0.00001 0.00000 -0.00001 1.91345 A21 1.83598 0.00000 -0.00003 0.00001 -0.00001 1.83596 A22 1.95509 -0.00000 -0.00001 0.00001 0.00000 1.95509 A23 1.95697 -0.00000 -0.00002 -0.00000 -0.00002 1.95694 A24 1.93374 -0.00000 0.00001 -0.00003 -0.00002 1.93372 A25 1.93358 -0.00001 -0.00003 -0.00003 -0.00006 1.93352 A26 1.85048 0.00001 0.00007 0.00004 0.00011 1.85059 A27 2.09261 0.00000 0.00002 0.00000 0.00002 2.09263 A28 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A29 2.06009 -0.00000 -0.00002 0.00000 -0.00002 2.06007 A30 2.07447 0.00000 0.00001 0.00000 0.00001 2.07448 A31 2.13682 0.00000 -0.00003 0.00001 -0.00002 2.13679 A32 2.07046 -0.00000 0.00003 -0.00001 0.00001 2.07047 A33 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 A34 2.08981 -0.00000 0.00001 -0.00000 0.00000 2.08981 A35 2.12823 0.00000 -0.00001 0.00001 -0.00000 2.12823 A36 2.07551 -0.00000 0.00000 -0.00001 -0.00000 2.07550 A37 2.06310 0.00000 -0.00001 0.00001 -0.00000 2.06310 A38 2.14328 -0.00000 0.00001 -0.00000 0.00001 2.14329 A39 2.07738 0.00000 -0.00001 0.00001 0.00000 2.07738 A40 2.04825 -0.00000 -0.00002 0.00000 -0.00001 2.04823 A41 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A42 2.14686 -0.00000 0.00002 -0.00001 0.00001 2.14687 A43 2.23024 0.00000 -0.00000 -0.00000 -0.00000 2.23024 A44 2.04150 0.00000 -0.00000 0.00001 0.00001 2.04151 A45 2.01143 -0.00000 0.00001 -0.00001 -0.00000 2.01142 A46 1.96679 0.00000 -0.00000 0.00000 -0.00000 1.96679 A47 2.19066 0.00000 -0.00001 0.00000 -0.00001 2.19066 A48 2.12445 -0.00000 0.00001 -0.00000 0.00001 2.12446 A49 1.95016 0.00000 0.00001 -0.00000 0.00001 1.95017 A50 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09844 A51 2.23457 0.00000 -0.00001 -0.00000 -0.00001 2.23456 A52 1.99570 -0.00000 -0.00001 -0.00000 -0.00001 1.99569 A53 2.09943 -0.00000 0.00001 -0.00000 0.00000 2.09944 A54 2.18801 0.00000 -0.00000 0.00000 0.00000 2.18801 A55 2.12261 -0.00000 -0.00001 0.00000 -0.00001 2.12260 A56 2.08033 0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 -0.00000 0.00001 -0.00000 0.00000 2.08025 A58 2.10510 0.00000 -0.00000 0.00000 -0.00000 2.10509 A59 2.10932 -0.00000 0.00000 -0.00000 -0.00000 2.10932 A60 2.06875 0.00000 0.00000 0.00000 0.00000 2.06876 A61 2.08942 0.00000 -0.00000 0.00000 -0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 0.00000 -0.00000 2.09901 A63 2.09476 -0.00000 0.00000 -0.00000 0.00000 2.09476 A64 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A65 2.09245 0.00000 -0.00000 0.00000 -0.00000 2.09245 A66 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A67 2.08854 0.00000 -0.00000 0.00000 -0.00000 2.08854 A68 2.09425 -0.00000 0.00000 -0.00000 0.00000 2.09425 A69 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A70 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A71 2.07936 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14133 0.00000 -0.00000 0.00001 0.00001 3.14134 D1 -0.00663 0.00000 -0.00007 0.00008 0.00001 -0.00662 D2 3.08099 0.00000 -0.00005 0.00007 0.00003 3.08102 D3 0.00155 -0.00000 0.00006 -0.00008 -0.00002 0.00153 D4 3.13640 -0.00000 0.00001 -0.00005 -0.00004 3.13636 D5 -2.88403 -0.00000 -0.00018 -0.00004 -0.00022 -2.88425 D6 -0.78193 -0.00000 -0.00019 -0.00006 -0.00025 -0.78218 D7 1.29621 0.00000 -0.00012 -0.00000 -0.00012 1.29609 D8 0.00215 0.00000 -0.00005 0.00008 0.00004 0.00219 D9 3.13623 0.00000 -0.00000 0.00001 0.00001 3.13624 D10 -0.00445 -0.00000 0.00004 -0.00009 -0.00005 -0.00450 D11 3.13886 -0.00000 0.00001 -0.00002 -0.00001 3.13885 D12 -0.00375 -0.00000 -0.00000 -0.00002 -0.00002 -0.00377 D13 -3.11421 0.00000 -0.00002 0.00001 -0.00001 -3.11422 D14 0.00097 -0.00000 0.00003 -0.00004 -0.00001 0.00096 D15 -3.13325 0.00000 -0.00001 0.00003 0.00002 -3.13324 D16 0.00545 0.00000 -0.00002 0.00007 0.00005 0.00549 D17 -3.13778 0.00000 0.00000 0.00001 0.00001 -3.13777 D18 3.11264 0.00000 -0.00001 0.00004 0.00003 3.11267 D19 -0.03058 -0.00000 0.00002 -0.00003 -0.00001 -0.03059 D20 1.78204 -0.00000 0.00002 -0.00005 -0.00003 1.78201 D21 -0.33441 -0.00000 0.00000 -0.00002 -0.00001 -0.33442 D22 -2.41143 0.00000 0.00001 -0.00002 -0.00000 -2.41143 D23 -1.32176 -0.00000 -0.00000 -0.00001 -0.00001 -1.32178 D24 2.84497 0.00000 -0.00001 0.00002 0.00000 2.84498 D25 0.76795 0.00000 -0.00000 0.00002 0.00002 0.76797 D26 0.01004 -0.00000 0.00006 -0.00006 0.00001 0.01004 D27 -3.07991 -0.00000 0.00004 -0.00005 -0.00001 -3.07992 D28 -0.00899 0.00000 -0.00002 -0.00000 -0.00002 -0.00902 D29 -3.14111 0.00000 -0.00003 0.00002 -0.00001 -3.14112 D30 1.14062 0.00000 -0.00005 0.00023 0.00018 1.14080 D31 -0.97549 0.00000 -0.00003 0.00023 0.00020 -0.97529 D32 -3.02428 -0.00000 -0.00011 0.00022 0.00011 -3.02417 D33 -3.05090 0.00000 -0.00005 0.00021 0.00016 -3.05074 D34 1.11617 0.00000 -0.00003 0.00020 0.00017 1.11635 D35 -0.93261 -0.00000 -0.00011 0.00019 0.00009 -0.93253 D36 -0.96262 0.00000 -0.00005 0.00021 0.00016 -0.96246 D37 -3.07873 0.00000 -0.00003 0.00021 0.00017 -3.07856 D38 1.15567 -0.00000 -0.00011 0.00020 0.00008 1.15575 D39 -0.04246 -0.00000 -0.00001 -0.00008 -0.00010 -0.04256 D40 -3.12958 -0.00000 -0.00002 -0.00007 -0.00009 -3.12967 D41 2.00180 0.00000 -0.00005 -0.00008 -0.00013 2.00168 D42 -1.08532 0.00000 -0.00005 -0.00007 -0.00012 -1.08544 D43 -2.18233 -0.00000 -0.00003 -0.00011 -0.00014 -2.18247 D44 1.01374 -0.00000 -0.00004 -0.00010 -0.00013 1.01360 D45 0.10989 0.00000 0.00022 0.00004 0.00025 0.11015 D46 -3.02654 -0.00000 0.00014 0.00002 0.00016 -3.02638 D47 -1.93546 -0.00000 0.00028 0.00004 0.00033 -1.93514 D48 1.21129 -0.00000 0.00021 0.00003 0.00023 1.21152 D49 2.24857 0.00000 0.00024 0.00007 0.00031 2.24888 D50 -0.88786 0.00000 0.00017 0.00005 0.00022 -0.88764 D51 -3.11098 -0.00000 -0.00002 0.00000 -0.00002 -3.11100 D52 -0.02791 -0.00000 0.00005 -0.00000 0.00005 -0.02787 D53 -0.02173 -0.00000 -0.00001 -0.00001 -0.00002 -0.02175 D54 3.06134 -0.00000 0.00005 -0.00001 0.00004 3.06138 D55 0.05411 0.00000 -0.00003 0.00007 0.00004 0.05415 D56 -3.12588 0.00000 0.00003 -0.00003 0.00001 -3.12587 D57 -3.03398 0.00000 -0.00004 0.00008 0.00004 -3.03394 D58 0.06922 -0.00000 0.00003 -0.00001 0.00001 0.06923 D59 3.13938 -0.00000 -0.00000 -0.00001 -0.00002 3.13936 D60 -0.05364 0.00000 -0.00001 0.00003 0.00003 -0.05362 D61 0.05406 -0.00000 -0.00006 -0.00001 -0.00007 0.05399 D62 -3.13896 0.00000 -0.00007 0.00003 -0.00003 -3.13899 D63 -3.10968 0.00000 0.00001 0.00002 0.00002 -3.10966 D64 0.08510 0.00000 -0.00001 0.00002 0.00001 0.08510 D65 0.08408 -0.00000 0.00001 -0.00003 -0.00002 0.08406 D66 -3.00433 -0.00000 -0.00001 -0.00003 -0.00004 -3.00436 D67 -0.03696 0.00000 0.00001 0.00000 0.00001 -0.03695 D68 3.04887 0.00000 0.00002 0.00000 0.00003 3.04889 D69 3.06298 -0.00000 0.00004 -0.00008 -0.00004 3.06294 D70 -0.03939 -0.00000 -0.00003 0.00002 -0.00001 -0.03940 D71 0.07858 -0.00000 -0.00016 -0.00004 -0.00019 0.07839 D72 -3.12156 -0.00000 -0.00013 -0.00005 -0.00018 -3.12173 D73 -3.06809 -0.00000 -0.00008 -0.00002 -0.00010 -3.06820 D74 0.01495 -0.00000 -0.00006 -0.00003 -0.00008 0.01486 D75 0.00384 0.00000 -0.00004 0.00007 0.00003 0.00387 D76 3.13540 0.00000 -0.00002 0.00004 0.00002 3.13542 D77 -3.13035 0.00000 0.00002 0.00003 0.00006 -3.13030 D78 0.00120 0.00000 0.00004 0.00001 0.00004 0.00125 D79 -3.08518 -0.00000 0.00020 0.00007 0.00027 -3.08491 D80 0.05673 -0.00000 0.00018 0.00007 0.00025 0.05698 D81 0.06700 -0.00000 0.00018 0.00009 0.00028 0.06728 D82 -3.07427 -0.00000 0.00017 0.00009 0.00026 -3.07401 D83 -3.13888 0.00000 -0.00001 0.00000 -0.00001 -3.13889 D84 0.00757 0.00000 0.00000 0.00001 0.00001 0.00758 D85 0.00240 -0.00000 0.00001 0.00000 0.00001 0.00240 D86 -3.13435 -0.00000 0.00002 0.00001 0.00003 -3.13432 D87 3.13912 -0.00000 0.00001 -0.00000 0.00001 3.13913 D88 -0.00123 -0.00000 0.00001 -0.00000 0.00001 -0.00122 D89 -0.00216 0.00000 -0.00001 -0.00000 -0.00001 -0.00217 D90 3.14067 -0.00000 -0.00000 -0.00000 -0.00001 3.14067 D91 -0.00082 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13603 0.00000 -0.00002 -0.00001 -0.00002 3.13600 D94 -0.00404 0.00000 -0.00001 -0.00001 -0.00002 -0.00405 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14104 -0.00000 0.00001 -0.00000 0.00000 3.14104 D97 3.13906 -0.00000 -0.00000 -0.00001 -0.00001 3.13905 D98 -0.00208 -0.00000 0.00000 -0.00001 -0.00000 -0.00208 D99 0.00125 0.00000 -0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D102 0.00011 0.00000 -0.00001 0.00000 -0.00000 0.00011 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D104 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D105 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001745 0.000006 NO RMS Displacement 0.000398 0.000004 NO Predicted change in Energy=-3.700482D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191072 5.353086 7.722415 2 9 0 -0.346410 7.427757 1.441471 3 9 0 2.938535 10.161767 4.811195 4 8 0 2.709412 5.928103 5.037475 5 1 0 1.762878 5.737696 4.982981 6 7 0 5.190595 6.074290 1.646138 7 7 0 4.918968 8.140691 2.528000 8 7 0 4.747512 7.191882 3.476374 9 7 0 1.873146 7.725542 8.747388 10 7 0 -0.088302 9.148403 15.955277 11 6 0 5.182415 7.419873 1.452961 12 6 0 4.908876 5.970184 2.932413 13 6 0 4.402316 7.547280 4.830387 14 6 0 2.898405 7.320560 5.130222 15 6 0 2.004883 8.102896 4.111704 16 6 0 1.189212 7.401668 3.217684 17 6 0 0.433556 8.115973 2.299232 18 6 0 0.416008 9.512320 2.283669 19 6 0 1.251905 10.202016 3.145367 20 6 0 2.037519 9.495430 4.016287 21 6 0 2.545599 7.842581 6.467968 22 6 0 2.194003 7.120971 7.592544 23 6 0 1.764459 5.501304 9.345014 24 6 0 1.638382 6.847436 9.729215 25 6 0 1.270565 7.318397 11.073737 26 6 0 1.084074 6.426782 12.139188 27 6 0 0.734532 6.893062 13.396911 28 6 0 0.566855 8.268853 13.605994 29 6 0 0.753124 9.169893 12.547553 30 6 0 1.102044 8.693109 11.294741 31 6 0 0.205650 8.753853 14.901726 32 1 0 5.382310 7.883179 0.496046 33 1 0 4.813862 5.059124 3.505032 34 1 0 1.165060 6.319079 3.179814 35 1 0 -0.295391 10.011346 1.625522 36 1 0 2.555981 8.920351 6.594141 37 1 0 1.616260 4.618330 9.952044 38 1 0 1.213955 5.359139 12.000221 39 1 0 0.592328 6.198345 14.217257 40 1 0 0.623265 10.233957 12.712197 41 1 0 1.247322 9.382007 10.470371 42 1 0 4.657508 8.595308 4.971244 43 1 0 4.980750 6.932174 5.523877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084726 0.000000 3 F 5.670742 5.442492 0.000000 4 O 2.794320 4.951592 4.245893 0.000000 5 H 2.799246 4.455075 4.580838 0.967032 0.000000 6 N 6.814574 5.703700 5.638868 4.204618 4.795525 7 N 6.495699 5.423378 3.635910 4.009382 4.664999 8 N 5.286343 5.490402 3.724831 2.861473 3.645896 9 N 2.603880 7.641435 4.750142 4.206373 4.258456 10 N 9.347726 14.617723 11.592205 11.721601 11.638345 11 C 7.247468 5.528842 4.881672 4.603245 5.194612 12 C 5.541786 5.653801 4.998143 3.044782 3.762470 13 C 4.250637 5.835190 2.996425 2.351711 3.203828 14 C 3.330276 4.913981 2.859343 1.408281 1.953602 15 C 4.542395 3.621401 2.366420 2.466401 2.532165 16 C 5.049060 2.348138 3.635596 2.791781 2.492823 17 C 6.335086 1.348237 4.095138 4.179027 3.824369 18 C 7.073192 2.374022 3.629506 5.068507 4.831990 19 C 6.733760 3.626898 2.370933 4.895991 4.854696 20 C 5.560394 4.072846 1.373940 3.770953 3.889793 21 C 2.810144 5.813904 2.877137 2.395489 2.692281 22 C 1.772651 6.662096 4.187680 2.866523 2.984818 23 C 1.684278 8.404343 6.607108 4.430574 4.368434 24 C 2.562380 8.541832 6.071417 4.899459 4.875835 25 C 3.992635 9.767657 7.077168 6.359217 6.311758 26 C 4.678263 10.839252 8.431406 7.302378 7.221282 27 C 6.057469 12.016110 9.447570 8.643579 8.554916 28 C 6.764338 12.227720 9.303573 9.137241 9.066068 29 C 6.318043 11.295533 8.100066 8.410561 8.367935 30 C 5.010313 10.039226 6.896812 7.027251 7.000677 31 C 8.188383 13.536683 10.548446 10.562061 10.483495 32 H 8.294925 5.824043 5.457519 5.620613 6.151095 33 H 4.975115 6.041285 5.591053 2.744489 3.457354 34 H 4.756161 2.556472 4.535732 2.447200 1.986656 35 H 8.065605 2.590639 4.541961 6.110903 5.811461 36 H 3.759194 6.099322 2.205982 3.376433 3.654332 37 H 2.416923 9.174683 7.675052 5.202256 5.095691 38 H 4.387985 10.872035 8.815980 7.144224 7.048850 39 H 6.741915 12.869087 10.473175 9.424620 9.319562 40 H 7.153939 11.655226 8.233560 9.043989 9.014203 41 H 4.967306 9.374440 5.957726 6.601781 6.607439 42 H 4.915715 6.233913 2.331153 3.303551 4.067550 43 H 3.887080 6.729806 3.887008 2.530558 3.474773 6 7 8 9 10 6 N 0.000000 7 N 2.263068 0.000000 8 N 2.189771 1.352423 0.000000 9 N 8.009984 6.937590 6.027467 0.000000 10 N 15.558547 14.365932 13.525387 7.604307 0.000000 11 C 1.359404 1.320868 2.082143 8.015819 15.526926 12 C 1.320874 2.207884 1.347026 6.790498 14.306217 13 C 3.595904 2.433116 1.441812 4.665980 12.103405 14 C 4.352720 3.395121 2.484144 3.781409 11.377312 15 C 4.510324 3.316841 2.958987 4.652882 12.072478 16 C 4.499196 3.864311 3.573854 5.581244 12.920116 17 C 5.217703 4.491311 4.566161 6.618426 13.704955 18 C 5.918039 4.713567 5.056571 6.862615 13.685746 19 C 5.899076 4.251771 4.624905 6.156419 12.922850 20 C 5.221465 3.514693 3.597486 5.053992 12.131736 21 C 5.776928 4.609240 3.771136 2.379421 9.932353 22 C 6.740537 5.840793 4.844408 1.342430 8.902511 23 C 8.446266 7.961719 6.796881 2.305690 7.773650 24 C 8.862963 8.018245 6.991663 1.337973 6.858552 25 C 10.285623 9.328270 8.356141 2.437370 5.387474 26 C 11.273502 10.488985 9.436657 3.716681 4.831586 27 C 12.593949 11.713210 10.705623 4.858758 3.508398 28 C 13.008967 11.902910 11.011220 5.060399 2.592676 29 C 12.170240 10.899768 10.107124 4.216854 3.510134 30 C 10.801388 9.577568 8.756139 2.831924 4.831647 31 C 14.413201 13.255204 12.393827 6.458626 1.162775 32 H 2.152104 2.099961 3.124615 8.967928 16.447377 33 H 2.151272 3.234454 2.133982 6.575705 13.991498 34 H 4.314744 4.223145 3.699147 5.785966 13.144902 35 H 6.752547 5.612785 6.066787 7.787709 14.357208 36 H 6.286811 4.767083 4.184602 2.555445 9.730113 37 H 9.158807 8.856146 7.639516 3.342448 7.711414 38 H 11.114501 10.544530 9.407494 4.076190 5.629997 39 H 13.386279 12.614723 11.559379 5.821709 3.490961 40 H 12.673634 11.249564 10.562389 4.855313 3.493183 41 H 10.215551 8.837596 8.121821 2.470669 5.650014 42 H 4.206666 2.498895 2.052399 4.771627 11.978214 43 H 3.977042 3.231038 2.077046 4.547269 11.807669 11 12 13 14 15 11 C 0.000000 12 C 2.089306 0.000000 13 C 3.468688 2.519155 0.000000 14 C 4.329990 3.270455 1.550178 0.000000 15 C 4.199064 3.791090 2.563766 1.564548 0.000000 16 C 4.365804 3.995801 3.598062 2.566266 1.398683 17 C 4.873643 5.003381 4.741436 3.837013 2.398811 18 C 5.271342 5.757904 5.122285 4.366804 2.802269 19 C 5.104260 5.597070 4.451068 3.866963 2.430451 20 C 4.557296 4.674060 3.170223 2.590760 1.396181 21 C 5.681705 4.646622 2.493245 1.478696 2.431485 22 C 6.834795 5.514677 3.562007 2.568861 3.621628 23 C 8.811801 7.157419 5.614816 4.728636 5.849241 24 C 9.021321 7.593564 5.668124 4.791893 5.767750 25 C 10.386154 9.018655 6.988538 6.162404 7.044470 26 C 11.488171 9.980094 8.104616 7.294945 8.252135 27 C 12.756141 11.304095 9.341625 8.555889 9.449474 28 C 13.027677 11.749994 9.604306 8.841611 9.604010 29 C 12.073573 10.952594 8.689311 7.939714 8.594703 30 C 10.729920 9.583048 7.347965 6.565980 7.263572 31 C 14.401979 13.158024 10.977235 10.236579 10.958356 32 H 1.081803 3.133621 4.456426 5.287903 4.952603 33 H 3.149597 1.080254 2.849010 3.379987 4.186044 34 H 4.509202 3.768168 3.835713 2.794913 2.180762 35 H 6.062331 6.717392 6.197679 5.451934 3.887743 36 H 5.965009 5.258123 2.899156 2.195369 2.671036 37 H 9.633302 7.870454 6.524739 5.674144 6.811960 38 H 11.456002 9.810757 8.146172 7.340397 8.389426 39 H 13.619408 12.084384 10.220027 9.442010 10.380021 40 H 12.468974 11.497408 9.144527 8.435074 8.967651 41 H 10.032378 9.048112 6.717859 5.957586 6.530136 42 H 3.746397 3.333361 1.087808 2.178233 2.831553 43 H 4.104982 2.765190 1.092644 2.154523 3.495799 16 17 18 19 20 16 C 0.000000 17 C 1.387372 0.000000 18 C 2.434149 1.396544 0.000000 19 C 2.801984 2.395249 1.384532 0.000000 20 C 2.396087 2.724680 2.373089 1.369290 0.000000 21 C 3.549442 4.681221 4.983126 4.275542 3.000133 22 C 4.497532 5.666423 6.088019 5.491609 4.295597 23 C 6.440998 7.632223 8.232203 7.797117 6.665053 24 C 6.550493 7.633180 8.001998 7.399299 6.309416 25 C 7.856915 8.850347 9.099937 8.436507 7.425314 26 C 8.975226 10.005062 10.348821 9.755479 8.735397 27 C 10.202062 11.168911 11.422176 10.784758 9.821721 28 C 10.443003 11.308581 11.391401 10.659790 9.779050 29 C 9.505958 10.307325 10.275126 9.471808 8.633547 30 C 8.180113 9.038757 9.074203 8.289243 7.382054 31 C 11.803077 12.620685 12.642583 11.891333 11.063384 32 H 5.022076 5.272177 5.523935 5.427353 5.116550 33 H 4.325294 5.475889 6.376818 6.266278 5.258353 34 H 1.083520 2.130575 3.400138 3.884061 3.398541 35 H 3.398448 2.139554 1.090079 2.177247 3.379999 36 H 3.946507 4.857773 4.848720 3.903501 2.691626 37 H 7.299379 8.496930 9.175822 8.811422 7.693944 38 H 9.016956 10.115253 10.597029 10.092737 9.029417 39 H 11.081284 12.072358 12.386446 11.791996 10.817538 40 H 9.924108 10.627873 10.455521 9.587515 8.841062 41 H 7.518417 8.308584 8.229834 7.370761 6.503267 42 H 4.065566 5.021074 5.104340 4.184910 2.930273 43 H 4.462591 5.698833 6.163844 5.500315 4.183984 21 22 23 24 25 21 C 0.000000 22 C 1.381670 0.000000 23 C 3.790666 2.424661 0.000000 24 C 3.528327 2.224613 1.405553 0.000000 25 C 4.807659 3.606996 2.556216 1.471336 0.000000 26 C 6.025220 4.731364 3.021066 2.508420 1.401763 27 C 7.224389 5.989380 4.406315 3.777700 2.421855 28 C 7.419471 6.334574 5.220109 4.265912 2.794799 29 C 6.475807 5.552146 4.973691 3.757728 2.422379 30 C 5.109303 4.167763 3.798401 2.478918 1.402525 31 C 8.799662 7.748806 6.624652 5.695790 4.224700 32 H 6.611538 7.817068 9.852229 10.017045 11.362789 33 H 4.655281 5.274716 6.603012 7.212641 8.657053 34 H 3.878002 4.601515 6.248018 6.587705 7.957624 35 H 6.018642 7.082139 9.174640 8.911770 9.948515 36 H 1.085180 2.089403 4.459114 3.868805 4.928015 37 H 4.837174 3.487727 1.081708 2.240325 2.944157 38 H 6.208590 4.846872 2.715399 2.748206 2.168011 39 H 8.159060 6.877749 5.059497 4.653823 3.405325 40 H 6.957330 6.194251 5.919312 4.625707 3.406471 41 H 4.480467 3.780262 4.073539 2.669511 2.150134 42 H 2.695726 3.887639 6.088716 5.899870 7.095231 43 H 2.765883 3.475771 5.195479 5.372473 6.686971 26 27 28 29 30 26 C 0.000000 27 C 1.386169 0.000000 28 C 2.410863 1.401653 0.000000 29 C 2.793018 2.430168 1.402451 0.000000 30 C 2.418605 2.791837 2.410044 1.385138 0.000000 31 C 3.717326 2.450863 1.429901 2.452540 3.717198 32 H 12.496346 13.748254 13.971689 12.973967 11.644246 33 H 9.504233 10.856037 11.417919 10.731039 9.362852 34 H 8.960387 10.242260 10.623780 9.800580 8.455296 35 H 11.193265 12.220885 12.137193 11.004461 9.858212 36 H 6.255552 7.328387 7.317592 6.225405 4.925566 37 H 2.887442 4.221251 5.270571 5.310217 4.321005 38 H 1.084456 2.129204 3.385806 3.877343 3.409631 39 H 2.147643 1.084353 2.159003 3.412311 3.876178 40 H 3.877534 3.412154 2.159558 1.084529 2.147702 41 H 3.397786 3.875878 3.396215 2.145672 1.084099 42 H 8.297671 9.448769 9.560278 8.542530 7.255170 43 H 7.694273 8.945197 9.305363 8.497778 7.172734 31 32 33 34 35 31 C 0.000000 32 H 15.332303 0.000000 33 H 12.836327 4.165623 0.000000 34 H 12.010488 5.237768 3.873888 0.000000 35 H 13.345034 6.167747 7.359451 4.263986 0.000000 36 H 8.635262 6.800782 5.435964 4.512085 5.831617 37 H 6.602404 10.689166 7.209918 6.997087 10.102969 38 H 4.578155 12.493679 9.231337 8.872624 11.469766 39 H 2.673694 14.630592 11.570261 11.052952 13.186311 40 H 2.675659 13.319498 11.362741 10.319212 11.126897 41 H 4.595277 10.900999 8.939993 7.908257 9.000410 42 H 10.883872 4.589103 3.831295 4.537359 6.142493 43 H 10.680082 5.132714 2.758968 4.519957 7.246802 36 37 38 39 40 36 H 0.000000 37 H 5.537687 0.000000 38 H 6.611276 2.214876 0.000000 39 H 8.329294 4.662288 2.450701 0.000000 40 H 6.549164 6.335595 4.961822 4.307241 0.000000 41 H 4.117144 4.805976 4.304071 4.960229 2.478114 42 H 2.675045 7.062146 8.469791 10.380745 8.881590 43 H 3.313280 6.023481 7.655469 9.765838 9.031134 41 42 43 41 H 0.000000 42 H 6.518333 0.000000 43 H 6.663930 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): 0.3148630 0.0583618 0.0552036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5814818831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000242 0.000140 -0.000099 Rot= 1.000000 -0.000002 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2998 859. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2490 1741. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642223 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000657 0.000003980 -0.000001115 2 9 -0.000002754 -0.000000267 -0.000001392 3 9 -0.000006637 -0.000003970 -0.000005369 4 8 0.000007308 0.000005903 -0.000002069 5 1 -0.000007665 -0.000000003 -0.000000711 6 7 -0.000003239 0.000001116 -0.000004609 7 7 -0.000000450 0.000002515 0.000001941 8 7 0.000001380 -0.000000091 -0.000006244 9 7 -0.000001027 0.000002199 0.000006443 10 7 0.000003133 -0.000001154 -0.000003190 11 6 -0.000001733 -0.000005773 0.000002979 12 6 -0.000000042 0.000001558 0.000004596 13 6 -0.000000425 0.000002985 -0.000000963 14 6 -0.000011997 -0.000007876 0.000003611 15 6 0.000001291 0.000003134 -0.000003653 16 6 0.000000045 -0.000003339 0.000002062 17 6 0.000001230 0.000008654 0.000005120 18 6 -0.000001881 -0.000005357 -0.000001838 19 6 -0.000006213 -0.000002440 -0.000004067 20 6 0.000012215 0.000003114 0.000011340 21 6 0.000003944 0.000001422 -0.000001508 22 6 0.000002989 -0.000007685 -0.000002953 23 6 0.000001493 -0.000003660 0.000000789 24 6 -0.000000755 0.000004408 -0.000000319 25 6 0.000002322 0.000001218 -0.000002350 26 6 0.000000178 0.000002445 0.000001713 27 6 0.000002002 0.000001967 -0.000002972 28 6 0.000002332 -0.000000901 -0.000002583 29 6 0.000001391 -0.000002851 0.000002133 30 6 0.000001746 -0.000001530 -0.000000717 31 6 0.000000687 0.000003324 0.000007576 32 1 -0.000001344 -0.000000430 -0.000001195 33 1 -0.000001030 -0.000002519 -0.000001417 34 1 -0.000001777 -0.000000789 -0.000001956 35 1 -0.000000512 0.000002299 0.000000560 36 1 -0.000000986 0.000000199 0.000001915 37 1 -0.000000202 -0.000000444 0.000000603 38 1 0.000001135 -0.000001617 -0.000000489 39 1 0.000001415 -0.000000329 0.000001507 40 1 0.000001629 0.000001091 0.000000938 41 1 0.000001246 0.000000492 -0.000000151 42 1 -0.000000720 0.000001272 -0.000000889 43 1 0.000000936 -0.000002268 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012215 RMS 0.000003495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009167 RMS 0.000001716 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.74D-09 DEPred=-3.70D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.12D-03 DXMaxT set to 1.30D-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 --- 0.00047 0.00287 0.00395 0.00700 0.01146 Eigenvalues --- 0.01187 0.01500 0.01529 0.01705 0.01785 Eigenvalues --- 0.01807 0.01858 0.02000 0.02061 0.02064 Eigenvalues --- 0.02071 0.02127 0.02132 0.02147 0.02169 Eigenvalues --- 0.02172 0.02187 0.02200 0.02206 0.02237 Eigenvalues --- 0.02294 0.02307 0.02393 0.02464 0.02486 Eigenvalues --- 0.02516 0.02789 0.03683 0.04758 0.04930 Eigenvalues --- 0.05532 0.06122 0.06585 0.07192 0.07523 Eigenvalues --- 0.08007 0.08443 0.09444 0.12123 0.13093 Eigenvalues --- 0.15670 0.15802 0.15891 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16010 0.16084 0.16178 Eigenvalues --- 0.16391 0.17301 0.19498 0.22041 0.22245 Eigenvalues --- 0.22391 0.23012 0.23618 0.23783 0.23848 Eigenvalues --- 0.23933 0.24143 0.24414 0.24855 0.25035 Eigenvalues --- 0.25047 0.25136 0.25365 0.25839 0.26658 Eigenvalues --- 0.27446 0.28040 0.31891 0.32983 0.34393 Eigenvalues --- 0.34579 0.34740 0.34964 0.35206 0.35320 Eigenvalues --- 0.35362 0.35440 0.35468 0.35524 0.35734 Eigenvalues --- 0.35825 0.35929 0.36475 0.37174 0.39554 Eigenvalues --- 0.39991 0.41184 0.41609 0.41728 0.42365 Eigenvalues --- 0.43160 0.44627 0.45109 0.45515 0.46332 Eigenvalues --- 0.46507 0.46647 0.46876 0.47267 0.48693 Eigenvalues --- 0.49003 0.50572 0.51531 0.52074 0.52376 Eigenvalues --- 0.53875 0.54395 0.55558 0.56225 0.57788 Eigenvalues --- 0.60282 0.66311 1.26919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.78931118D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07090 -0.07090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017949 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 3.34983 -0.00000 0.00000 -0.00001 -0.00001 3.34982 R2 3.18282 0.00000 -0.00000 -0.00000 -0.00000 3.18282 R3 2.54780 0.00000 0.00000 0.00001 0.00001 2.54780 R4 2.59637 -0.00001 0.00000 -0.00002 -0.00002 2.59636 R5 1.82743 0.00001 0.00000 0.00001 0.00001 1.82743 R6 2.66127 -0.00001 0.00000 -0.00000 0.00000 2.66127 R7 2.56890 -0.00000 0.00000 -0.00000 -0.00000 2.56890 R8 2.49609 0.00000 0.00000 0.00000 0.00001 2.49609 R9 2.55571 -0.00000 0.00000 -0.00000 -0.00000 2.55571 R10 2.49608 0.00000 -0.00000 0.00000 -0.00000 2.49608 R11 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R12 2.72463 -0.00000 0.00000 0.00000 0.00000 2.72463 R13 2.53683 0.00000 0.00000 0.00001 0.00001 2.53683 R14 2.52840 -0.00000 -0.00000 -0.00000 -0.00000 2.52840 R15 2.19733 -0.00000 -0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92941 0.00000 0.00000 0.00001 0.00002 2.92943 R19 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R20 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R21 2.95657 -0.00000 -0.00000 -0.00002 -0.00002 2.95654 R22 2.79433 0.00000 0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63840 -0.00000 0.00000 0.00000 0.00000 2.63840 R25 2.62175 0.00000 0.00000 0.00000 0.00000 2.62176 R26 2.04756 0.00000 -0.00000 0.00000 0.00000 2.04756 R27 2.63909 -0.00001 -0.00000 -0.00001 -0.00001 2.63907 R28 2.61639 -0.00000 0.00000 -0.00000 -0.00000 2.61639 R29 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R30 2.58758 0.00001 -0.00000 0.00000 0.00000 2.58759 R31 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R32 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R33 2.65611 0.00000 0.00000 0.00001 0.00001 2.65612 R34 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 R35 2.78042 -0.00000 -0.00000 -0.00001 -0.00001 2.78042 R36 2.64895 -0.00000 -0.00000 0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65038 R38 2.61948 -0.00000 0.00000 0.00000 0.00000 2.61948 R39 2.04932 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64874 -0.00000 -0.00000 -0.00000 -0.00000 2.64874 R41 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R42 2.65025 -0.00000 -0.00000 -0.00000 -0.00000 2.65025 R43 2.70212 0.00000 0.00000 0.00001 0.00001 2.70213 R44 2.61753 0.00000 0.00000 0.00000 0.00000 2.61754 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55403 0.00000 -0.00000 0.00000 0.00000 1.55403 A2 1.90684 -0.00000 -0.00000 -0.00002 -0.00002 1.90682 A3 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A4 1.78561 -0.00000 0.00000 -0.00000 -0.00000 1.78561 A5 1.91551 0.00000 -0.00000 0.00000 0.00000 1.91551 A6 2.11292 0.00000 0.00000 0.00000 0.00001 2.11293 A7 2.25425 -0.00000 -0.00000 -0.00001 -0.00001 2.25424 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01054 0.00000 -0.00000 0.00000 0.00000 2.01055 A10 2.15137 -0.00000 -0.00000 -0.00000 -0.00000 2.15137 A11 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92550 -0.00000 -0.00000 -0.00000 -0.00000 1.92550 A13 2.21608 -0.00000 0.00000 -0.00000 -0.00000 2.21608 A14 2.14161 0.00000 -0.00000 0.00000 0.00000 2.14161 A15 1.95828 0.00000 0.00000 0.00000 0.00000 1.95829 A16 1.87855 0.00000 -0.00000 0.00000 -0.00000 1.87855 A17 1.90766 -0.00000 0.00000 -0.00001 -0.00001 1.90765 A18 1.92139 -0.00000 -0.00000 0.00000 0.00000 1.92139 A19 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A20 1.91345 0.00000 -0.00000 0.00000 0.00000 1.91345 A21 1.83596 0.00000 -0.00000 -0.00000 -0.00001 1.83596 A22 1.95509 -0.00000 0.00000 -0.00001 -0.00001 1.95508 A23 1.95694 0.00000 -0.00000 0.00000 0.00000 1.95695 A24 1.93372 -0.00000 -0.00000 -0.00002 -0.00002 1.93371 A25 1.93352 -0.00000 -0.00000 -0.00003 -0.00004 1.93349 A26 1.85059 0.00000 0.00001 0.00006 0.00007 1.85065 A27 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12925 0.00000 -0.00000 0.00000 0.00000 2.12925 A29 2.06007 0.00000 -0.00000 0.00000 -0.00000 2.06007 A30 2.07448 -0.00000 0.00000 0.00000 0.00000 2.07448 A31 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13679 A32 2.07047 -0.00000 0.00000 -0.00000 -0.00000 2.07047 A33 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 A34 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08981 A35 2.12823 0.00000 -0.00000 0.00000 0.00000 2.12823 A36 2.07550 -0.00000 -0.00000 -0.00001 -0.00001 2.07550 A37 2.06310 0.00000 -0.00000 0.00001 0.00001 2.06311 A38 2.14329 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A39 2.07738 0.00000 0.00000 0.00001 0.00001 2.07739 A40 2.04823 0.00000 -0.00000 0.00001 0.00001 2.04824 A41 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 A42 2.14687 -0.00000 0.00000 -0.00001 -0.00001 2.14685 A43 2.23024 0.00000 -0.00000 0.00000 0.00000 2.23025 A44 2.04151 0.00000 0.00000 0.00001 0.00001 2.04152 A45 2.01142 -0.00000 -0.00000 -0.00001 -0.00001 2.01141 A46 1.96679 0.00000 -0.00000 -0.00000 -0.00000 1.96679 A47 2.19066 0.00000 -0.00000 0.00001 0.00001 2.19066 A48 2.12446 -0.00000 0.00000 -0.00001 -0.00000 2.12445 A49 1.95017 -0.00000 0.00000 -0.00000 -0.00000 1.95017 A50 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A51 2.23456 0.00000 -0.00000 0.00000 0.00000 2.23456 A52 1.99569 0.00000 -0.00000 -0.00000 -0.00000 1.99569 A53 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A54 2.18801 0.00000 0.00000 0.00001 0.00001 2.18802 A55 2.12260 -0.00000 -0.00000 0.00000 -0.00000 2.12260 A56 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08025 -0.00000 0.00000 -0.00000 -0.00000 2.08024 A58 2.10509 0.00000 -0.00000 0.00000 0.00000 2.10509 A59 2.10932 -0.00000 -0.00000 -0.00000 -0.00000 2.10932 A60 2.06876 0.00000 0.00000 -0.00000 0.00000 2.06876 A61 2.08942 0.00000 -0.00000 0.00000 0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 0.00000 0.00000 2.09901 A63 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09476 A64 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A65 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09246 A66 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A67 2.08854 0.00000 -0.00000 0.00000 0.00000 2.08854 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A70 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14134 -0.00000 0.00000 -0.00001 -0.00001 3.14133 D1 -0.00662 -0.00000 0.00000 -0.00001 -0.00001 -0.00663 D2 3.08102 0.00000 0.00000 0.00002 0.00002 3.08104 D3 0.00153 0.00000 -0.00000 0.00001 0.00001 0.00154 D4 3.13636 -0.00000 -0.00000 -0.00000 -0.00001 3.13635 D5 -2.88425 -0.00000 -0.00002 -0.00003 -0.00004 -2.88429 D6 -0.78218 -0.00000 -0.00002 -0.00006 -0.00007 -0.78226 D7 1.29609 0.00000 -0.00001 0.00001 0.00000 1.29609 D8 0.00219 -0.00000 0.00000 -0.00002 -0.00002 0.00217 D9 3.13624 -0.00000 0.00000 -0.00001 -0.00001 3.13623 D10 -0.00450 0.00000 -0.00000 0.00002 0.00002 -0.00448 D11 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D12 -0.00377 0.00000 -0.00000 0.00001 0.00001 -0.00377 D13 -3.11422 0.00000 -0.00000 0.00002 0.00002 -3.11420 D14 0.00096 0.00000 -0.00000 0.00001 0.00001 0.00097 D15 -3.13324 -0.00000 0.00000 -0.00000 -0.00000 -3.13324 D16 0.00549 -0.00000 0.00000 -0.00002 -0.00002 0.00548 D17 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D18 3.11267 -0.00000 0.00000 -0.00004 -0.00003 3.11264 D19 -0.03059 -0.00000 -0.00000 -0.00001 -0.00001 -0.03060 D20 1.78201 0.00000 -0.00000 0.00001 0.00001 1.78201 D21 -0.33442 0.00000 -0.00000 0.00000 0.00000 -0.33442 D22 -2.41143 0.00000 -0.00000 0.00001 0.00001 -2.41142 D23 -1.32178 0.00000 -0.00000 0.00003 0.00002 -1.32175 D24 2.84498 0.00000 0.00000 0.00002 0.00002 2.84500 D25 0.76797 0.00000 0.00000 0.00002 0.00002 0.76800 D26 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01005 D27 -3.07992 -0.00000 -0.00000 -0.00002 -0.00002 -3.07994 D28 -0.00902 0.00000 -0.00000 0.00000 0.00000 -0.00901 D29 -3.14112 -0.00000 -0.00000 -0.00001 -0.00001 -3.14113 D30 1.14080 -0.00000 0.00001 -0.00012 -0.00011 1.14069 D31 -0.97529 -0.00000 0.00001 -0.00010 -0.00008 -0.97537 D32 -3.02417 -0.00000 0.00001 -0.00014 -0.00013 -3.02430 D33 -3.05074 -0.00000 0.00001 -0.00012 -0.00011 -3.05085 D34 1.11635 0.00000 0.00001 -0.00009 -0.00008 1.11627 D35 -0.93253 -0.00000 0.00001 -0.00013 -0.00013 -0.93266 D36 -0.96246 -0.00000 0.00001 -0.00011 -0.00010 -0.96256 D37 -3.07856 0.00000 0.00001 -0.00009 -0.00007 -3.07863 D38 1.15575 0.00000 0.00001 -0.00013 -0.00012 1.15563 D39 -0.04256 0.00000 -0.00001 -0.00004 -0.00005 -0.04261 D40 -3.12967 0.00000 -0.00001 -0.00006 -0.00006 -3.12974 D41 2.00168 0.00000 -0.00001 -0.00007 -0.00008 2.00160 D42 -1.08544 0.00000 -0.00001 -0.00008 -0.00009 -1.08552 D43 -2.18247 -0.00000 -0.00001 -0.00008 -0.00009 -2.18256 D44 1.01360 -0.00000 -0.00001 -0.00009 -0.00010 1.01350 D45 0.11015 0.00000 0.00002 0.00009 0.00010 0.11025 D46 -3.02638 0.00000 0.00001 0.00005 0.00006 -3.02631 D47 -1.93514 0.00000 0.00002 0.00011 0.00013 -1.93501 D48 1.21152 -0.00000 0.00002 0.00008 0.00009 1.21162 D49 2.24888 0.00000 0.00002 0.00011 0.00013 2.24901 D50 -0.88764 0.00000 0.00002 0.00008 0.00009 -0.88755 D51 -3.11100 -0.00000 -0.00000 -0.00002 -0.00002 -3.11102 D52 -0.02787 -0.00000 0.00000 -0.00001 -0.00001 -0.02787 D53 -0.02175 -0.00000 -0.00000 -0.00001 -0.00001 -0.02176 D54 3.06138 -0.00000 0.00000 0.00000 0.00001 3.06139 D55 0.05415 -0.00000 0.00000 0.00002 0.00002 0.05417 D56 -3.12587 0.00000 0.00000 0.00003 0.00003 -3.12583 D57 -3.03394 -0.00000 0.00000 0.00001 0.00001 -3.03393 D58 0.06923 -0.00000 0.00000 0.00002 0.00002 0.06925 D59 3.13936 -0.00000 -0.00000 -0.00001 -0.00002 3.13935 D60 -0.05362 0.00000 0.00000 0.00000 0.00001 -0.05361 D61 0.05399 -0.00000 -0.00001 -0.00003 -0.00003 0.05395 D62 -3.13899 0.00000 -0.00000 -0.00001 -0.00001 -3.13900 D63 -3.10966 0.00000 0.00000 0.00001 0.00001 -3.10965 D64 0.08510 0.00000 0.00000 0.00001 0.00001 0.08511 D65 0.08406 -0.00000 -0.00000 -0.00001 -0.00001 0.08405 D66 -3.00436 -0.00000 -0.00000 -0.00001 -0.00002 -3.00438 D67 -0.03695 0.00000 0.00000 0.00002 0.00002 -0.03693 D68 3.04889 0.00000 0.00000 0.00002 0.00002 3.04892 D69 3.06294 0.00000 -0.00000 -0.00001 -0.00001 3.06293 D70 -0.03940 -0.00000 -0.00000 -0.00002 -0.00002 -0.03943 D71 0.07839 -0.00000 -0.00001 -0.00008 -0.00009 0.07830 D72 -3.12173 -0.00000 -0.00001 -0.00005 -0.00006 -3.12180 D73 -3.06820 -0.00000 -0.00001 -0.00005 -0.00006 -3.06825 D74 0.01486 -0.00000 -0.00001 -0.00002 -0.00002 0.01484 D75 0.00387 -0.00000 0.00000 -0.00001 -0.00001 0.00386 D76 3.13542 -0.00000 0.00000 0.00000 0.00000 3.13542 D77 -3.13030 0.00000 0.00000 0.00000 0.00001 -3.13029 D78 0.00125 0.00000 0.00000 0.00002 0.00002 0.00127 D79 -3.08491 -0.00000 0.00002 -0.00009 -0.00007 -3.08498 D80 0.05698 -0.00000 0.00002 -0.00009 -0.00007 0.05692 D81 0.06728 -0.00000 0.00002 -0.00010 -0.00008 0.06720 D82 -3.07401 -0.00000 0.00002 -0.00010 -0.00008 -3.07409 D83 -3.13889 0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D84 0.00758 0.00000 0.00000 -0.00001 -0.00001 0.00757 D85 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D86 -3.13432 -0.00000 0.00000 -0.00001 -0.00001 -3.13432 D87 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D88 -0.00122 -0.00000 0.00000 -0.00000 0.00000 -0.00122 D89 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D90 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D91 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D92 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14088 D93 3.13600 0.00000 -0.00000 0.00001 0.00001 3.13601 D94 -0.00405 0.00000 -0.00000 0.00001 0.00000 -0.00405 D95 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D96 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D97 3.13905 -0.00000 -0.00000 0.00000 0.00000 3.13905 D98 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00209 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D102 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D103 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D104 3.14070 -0.00000 0.00000 0.00000 0.00000 3.14070 D105 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000752 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-1.625184D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191031 5.353121 7.722386 2 9 0 -0.346151 7.427755 1.441073 3 9 0 2.938234 10.161874 4.811250 4 8 0 2.709267 5.928194 5.037414 5 1 0 1.762730 5.737786 4.982896 6 7 0 5.190707 6.074116 1.646404 7 7 0 4.919002 8.140600 2.528050 8 7 0 4.747490 7.191879 3.476501 9 7 0 1.873063 7.725554 8.747393 10 7 0 -0.088095 9.148323 15.955376 11 6 0 5.182532 7.419681 1.453099 12 6 0 4.908913 5.970131 2.932675 13 6 0 4.402168 7.547394 4.830455 14 6 0 2.898232 7.320653 5.130193 15 6 0 2.004796 8.102964 4.111599 16 6 0 1.189271 7.401714 3.217464 17 6 0 0.433659 8.115999 2.298957 18 6 0 0.416013 9.512339 2.283437 19 6 0 1.251766 10.202057 3.145257 20 6 0 2.037353 9.495504 4.016233 21 6 0 2.545392 7.842642 6.467941 22 6 0 2.193897 7.121004 7.592529 23 6 0 1.764490 5.501305 9.345004 24 6 0 1.638372 6.847433 9.729224 25 6 0 1.270604 7.318376 11.073761 26 6 0 1.084108 6.426745 12.139197 27 6 0 0.734613 6.893009 13.396940 28 6 0 0.566987 8.268798 13.606060 29 6 0 0.753259 9.169854 12.547634 30 6 0 1.102134 8.693087 11.294801 31 6 0 0.205828 8.753785 14.901814 32 1 0 5.382489 7.882894 0.496151 33 1 0 4.813868 5.059124 3.505373 34 1 0 1.165191 6.319125 3.179559 35 1 0 -0.295340 10.011346 1.625226 36 1 0 2.555688 8.920412 6.594130 37 1 0 1.616345 4.618318 9.952030 38 1 0 1.213945 5.359098 12.000202 39 1 0 0.592405 6.198277 14.217275 40 1 0 0.623441 10.233919 12.712307 41 1 0 1.247414 9.382001 10.470445 42 1 0 4.657318 8.595444 4.971236 43 1 0 4.980571 6.932365 5.524042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084935 0.000000 3 F 5.670726 5.442490 0.000000 4 O 2.794343 4.951558 4.245895 0.000000 5 H 2.799324 4.455097 4.580810 0.967036 0.000000 6 N 6.814356 5.703621 5.639118 4.204496 4.795448 7 N 6.495613 5.423237 3.636206 4.009311 4.664958 8 N 5.286214 5.490336 3.725028 2.861416 3.645875 9 N 2.603878 7.641722 4.750102 4.206387 4.258501 10 N 9.347732 14.618206 11.592131 11.721619 11.638412 11 C 7.247324 5.528702 4.881975 4.603138 5.194543 12 C 5.541563 5.653781 4.998332 3.044688 3.762427 13 C 4.250556 5.835131 2.996494 2.351713 3.203833 14 C 3.330283 4.913970 2.859346 1.408282 1.953593 15 C 4.542477 3.621405 2.366417 2.466381 2.532157 16 C 5.049216 2.348141 3.635590 2.791750 2.492842 17 C 6.335253 1.348240 4.095133 4.178998 3.824377 18 C 7.073327 2.374019 3.629509 5.068481 4.831975 19 C 6.733833 3.626891 2.370933 4.895964 4.854659 20 C 5.560443 4.072853 1.373932 3.770938 3.889768 21 C 2.810146 5.813997 2.877114 2.395490 2.692273 22 C 1.772648 6.662309 4.187654 2.866534 2.984858 23 C 1.684276 8.404650 6.607080 4.430595 4.368514 24 C 2.562381 8.542164 6.071378 4.899480 4.875901 25 C 3.992634 9.768037 7.077112 6.359233 6.311821 26 C 4.678265 10.839628 8.431357 7.302398 7.221346 27 C 6.057472 12.016521 9.447513 8.643599 8.554981 28 C 6.764340 12.228168 9.303506 9.137258 9.066133 29 C 6.318042 11.295987 8.099991 8.410573 8.367998 30 C 5.010311 10.039649 6.896740 7.027261 7.000738 31 C 8.188390 13.537156 10.548376 10.562081 10.483564 32 H 8.294795 5.823860 5.457858 5.620501 6.151018 33 H 4.974827 6.041320 5.591187 2.744408 3.457325 34 H 4.756342 2.556472 4.535728 2.447166 1.986714 35 H 8.065759 2.590645 4.541962 6.110877 5.811447 36 H 3.759189 6.099402 2.205953 3.376436 3.654307 37 H 2.416922 9.175005 7.675026 5.202279 5.095775 38 H 4.387988 10.872371 8.815944 7.144248 7.048911 39 H 6.741919 12.869493 10.473124 9.424643 9.319628 40 H 7.153938 11.655702 8.233478 9.043999 9.014265 41 H 4.967304 9.374865 5.957647 6.601789 6.607499 42 H 4.915695 6.233800 2.331212 3.303560 4.067552 43 H 3.886935 6.729786 3.887022 2.530611 3.474817 6 7 8 9 10 6 N 0.000000 7 N 2.263069 0.000000 8 N 2.189770 1.352423 0.000000 9 N 8.009873 6.937596 6.027391 0.000000 10 N 15.558380 14.365918 13.525268 7.604303 0.000000 11 C 1.359403 1.320868 2.082141 8.015789 15.526872 12 C 1.320876 2.207885 1.347023 6.790349 14.306003 13 C 3.595903 2.433121 1.441814 4.665890 12.103277 14 C 4.352709 3.395139 2.484156 3.781410 11.377307 15 C 4.510370 3.316872 2.959019 4.652997 12.072615 16 C 4.499137 3.864212 3.573801 5.581448 12.920399 17 C 5.217721 4.491257 4.566152 6.618660 13.705316 18 C 5.918183 4.713641 5.056643 6.862822 13.686071 19 C 5.899297 4.251960 4.625038 6.156542 12.923031 20 C 5.221650 3.514876 3.597616 5.054067 12.131826 21 C 5.776902 4.609289 3.771133 2.379420 9.932345 22 C 6.740419 5.840781 4.844332 1.342433 8.902512 23 C 8.446036 7.961639 6.796739 2.305691 7.773662 24 C 8.862792 8.018212 6.991552 1.337972 6.858553 25 C 10.285449 9.328239 8.356022 2.437363 5.387479 26 C 11.273297 10.488940 9.436530 3.716677 4.831591 27 C 12.593747 11.713171 10.705495 4.858754 3.508402 28 C 13.008796 11.902889 11.011100 5.060394 2.592679 29 C 12.170101 10.899764 10.107013 4.216846 3.510134 30 C 10.801250 9.577559 8.756030 2.831914 4.831650 31 C 14.413034 13.255189 12.393709 6.458624 1.162774 32 H 2.152101 2.099963 3.124614 8.967933 16.447378 33 H 2.151275 3.234457 2.133983 6.575482 13.991188 34 H 4.314554 4.222953 3.699019 5.786182 13.145212 35 H 6.752699 5.612855 6.066857 7.787945 14.357610 36 H 6.286869 4.767218 4.184666 2.555427 9.730080 37 H 9.158539 8.856043 7.639356 3.342450 7.711435 38 H 11.114272 10.544471 9.407365 4.076189 5.630003 39 H 13.386060 12.614676 11.559247 5.821706 3.490966 40 H 12.673519 11.249574 10.562286 4.855305 3.493179 41 H 10.215447 8.837605 8.121725 2.470660 5.650014 42 H 4.206674 2.498904 2.052403 4.771599 11.978145 43 H 3.977037 3.231036 2.077040 4.547060 11.807395 11 12 13 14 15 11 C 0.000000 12 C 2.089307 0.000000 13 C 3.468690 2.519149 0.000000 14 C 4.329994 3.270448 1.550186 0.000000 15 C 4.199107 3.791138 2.563748 1.564535 0.000000 16 C 4.365711 3.995781 3.598009 2.566252 1.398682 17 C 4.873615 5.003423 4.741398 3.837003 2.398815 18 C 5.271469 5.758029 5.122279 4.366798 2.802276 19 C 5.104501 5.597241 4.451085 3.866951 2.430445 20 C 4.557505 4.674207 3.170243 2.590752 1.396181 21 C 5.681729 4.646572 2.493221 1.478695 2.431535 22 C 6.834746 5.514532 3.561928 2.568862 3.621723 23 C 8.811659 7.157176 5.614712 4.728640 5.849351 24 C 9.021241 7.593364 5.668021 4.791897 5.767871 25 C 10.386076 9.018445 6.988421 6.162401 7.044595 26 C 11.488067 9.979864 8.104511 7.294948 8.252255 27 C 12.756046 11.303864 9.341513 8.555890 9.449599 28 C 13.027613 11.749780 9.604181 8.841606 9.604144 29 C 12.073536 10.952403 8.689176 7.939704 8.594841 30 C 10.729879 9.582860 7.347831 6.565968 7.263707 31 C 14.401922 13.157812 10.977110 10.236576 10.958494 32 H 1.081804 3.133622 4.456431 5.287910 4.952646 33 H 3.149598 1.080255 2.849004 3.379972 4.186090 34 H 4.508982 3.768050 3.835639 2.794900 2.180761 35 H 6.062462 6.717521 6.197672 5.451929 3.887751 36 H 5.965124 5.258144 2.899176 2.195377 2.671079 37 H 9.633127 7.870181 6.524633 5.674149 6.812069 38 H 11.455875 9.810515 8.146084 7.340406 8.389535 39 H 13.619298 12.084142 10.219922 9.442014 10.380143 40 H 12.468962 11.497232 9.144386 8.435061 8.967792 41 H 10.032366 9.047950 6.717719 5.957571 6.530274 42 H 3.746406 3.333361 1.087810 2.178243 2.831499 43 H 4.104978 2.765178 1.092645 2.154535 3.495788 16 17 18 19 20 16 C 0.000000 17 C 1.387374 0.000000 18 C 2.434147 1.396538 0.000000 19 C 2.801971 2.395237 1.384531 0.000000 20 C 2.396086 2.724684 2.373101 1.369293 0.000000 21 C 3.549519 4.681300 4.983194 4.275574 3.000155 22 C 4.497696 5.666600 6.088170 5.491696 4.295655 23 C 6.441210 7.632464 8.232406 7.797231 6.665124 24 C 6.550721 7.633444 8.002227 7.399432 6.309496 25 C 7.857161 8.850642 9.100198 8.436655 7.425395 26 C 8.975464 10.005348 10.349070 9.755616 8.735474 27 C 10.202316 11.169221 11.422450 10.784909 9.821801 28 C 10.443275 11.308921 11.391706 10.659963 9.779139 29 C 9.506235 10.307674 10.275445 9.471993 8.633641 30 C 8.180380 9.039087 9.074503 8.289417 7.382144 31 C 11.803360 12.621041 12.642904 11.891514 11.063476 32 H 5.021967 5.272131 5.524072 5.427628 5.116779 33 H 4.325312 5.475962 6.376942 6.266419 5.258468 34 H 1.083521 2.130577 3.400136 3.884049 3.398540 35 H 3.398452 2.139555 1.090080 2.177247 3.380010 36 H 3.946570 4.857839 4.848780 3.903531 2.691646 37 H 7.299594 8.497178 9.176032 8.811539 7.694015 38 H 9.017172 10.115508 10.597246 10.092855 9.029486 39 H 11.081533 12.072662 12.386711 11.792141 10.817617 40 H 9.924394 10.628239 10.455861 9.587714 8.841160 41 H 7.518687 8.308921 8.230146 7.370949 6.503363 42 H 4.065472 5.020980 5.104276 4.184876 2.930249 43 H 4.462572 5.698822 6.163845 5.500317 4.183982 21 22 23 24 25 21 C 0.000000 22 C 1.381669 0.000000 23 C 3.790667 2.424661 0.000000 24 C 3.528327 2.224616 1.405557 0.000000 25 C 4.807652 3.606993 2.556222 1.471333 0.000000 26 C 6.025219 4.731365 3.021071 2.508417 1.401763 27 C 7.224386 5.989381 4.406322 3.777698 2.421856 28 C 7.419463 6.334573 5.220117 4.265911 2.794801 29 C 6.475793 5.552143 4.973699 3.757725 2.422379 30 C 5.109288 4.167758 3.798406 2.478915 1.402523 31 C 8.799656 7.748809 6.624665 5.695792 4.224705 32 H 6.611582 7.817044 9.852111 10.016997 11.362752 33 H 4.655187 5.274508 6.602690 7.212360 8.656757 34 H 3.878082 4.601690 6.248256 6.587953 7.957892 35 H 6.018715 7.082309 9.174876 8.912036 9.948824 36 H 1.085181 2.089393 4.459103 3.868789 4.927987 37 H 4.837176 3.487728 1.081708 2.240330 2.944169 38 H 6.208595 4.846875 2.715400 2.748203 2.168011 39 H 8.159060 6.877751 5.059504 4.653821 3.405327 40 H 6.957313 6.194247 5.919320 4.625706 3.406471 41 H 4.480447 3.780256 4.073547 2.669512 2.150134 42 H 2.695751 3.887621 6.088678 5.899833 7.095178 43 H 2.765800 3.475598 5.195273 5.372250 6.686722 26 27 28 29 30 26 C 0.000000 27 C 1.386170 0.000000 28 C 2.410863 1.401651 0.000000 29 C 2.793015 2.430163 1.402449 0.000000 30 C 2.418602 2.791835 2.410046 1.385140 0.000000 31 C 3.717330 2.450867 1.429905 2.452541 3.717202 32 H 12.496279 13.748200 13.971675 12.973985 11.644256 33 H 9.503915 10.855715 11.417612 10.730756 9.362576 34 H 8.960652 10.242540 10.624076 9.800877 8.455579 35 H 11.193563 12.221215 12.137564 11.004848 9.858571 36 H 6.255533 7.328363 7.317560 6.225366 4.925526 37 H 2.887453 4.221265 5.270587 5.310232 4.321017 38 H 1.084457 2.129206 3.385806 3.877341 3.409630 39 H 2.147644 1.084354 2.159001 3.412308 3.876178 40 H 3.877531 3.412149 2.159556 1.084529 2.147704 41 H 3.397785 3.875877 3.396216 2.145673 1.084100 42 H 8.297636 9.448725 9.560214 8.542449 7.255091 43 H 7.694047 8.944956 9.305095 8.497492 7.172453 31 32 33 34 35 31 C 0.000000 32 H 15.332299 0.000000 33 H 12.836020 4.165624 0.000000 34 H 12.010796 5.237524 3.873835 0.000000 35 H 13.345427 6.167890 7.359584 4.263989 0.000000 36 H 8.635231 6.800926 5.435930 4.512148 5.831682 37 H 6.602424 10.689010 7.209566 6.997331 10.103215 38 H 4.578160 12.493578 9.231010 8.872867 11.470026 39 H 2.673697 14.630519 11.569929 11.053229 13.186633 40 H 2.675657 13.319547 11.362474 10.319515 11.127312 41 H 4.595279 10.901041 8.939747 7.908539 9.000781 42 H 10.883806 4.589116 3.831295 4.537256 6.142426 43 H 10.679811 5.132712 2.758957 4.519933 7.246802 36 37 38 39 40 36 H 0.000000 37 H 5.537677 0.000000 38 H 6.611267 2.214879 0.000000 39 H 8.329276 4.662300 2.450703 0.000000 40 H 6.549120 6.335611 4.961821 4.307237 0.000000 41 H 4.117094 4.805990 4.304071 4.960229 2.478115 42 H 2.675115 7.062107 8.469777 10.380712 8.881495 43 H 3.313228 6.023281 7.655279 9.765613 9.030836 41 42 43 41 H 0.000000 42 H 6.518237 0.000000 43 H 6.663639 1.782111 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148629 0.0583613 0.0552029 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5759937998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000011 0.000016 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1702 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3271 363. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 6 cycles NFock= 6 Conv=0.62D-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 0.000000504 0.000002200 -0.000002585 2 9 -0.000002492 0.000000314 0.000000146 3 9 -0.000003434 -0.000001236 -0.000002693 4 8 0.000002986 0.000004756 0.000001118 5 1 -0.000004226 -0.000000459 -0.000000048 6 7 -0.000000834 0.000000718 -0.000001379 7 7 -0.000000972 0.000002275 0.000002074 8 7 0.000000038 0.000001559 -0.000002813 9 7 -0.000001301 0.000001872 0.000005919 10 7 0.000003040 -0.000000483 -0.000001362 11 6 -0.000002774 -0.000005695 0.000001180 12 6 -0.000001857 -0.000000008 0.000000227 13 6 0.000002385 0.000002059 -0.000001582 14 6 -0.000005675 -0.000009401 0.000001268 15 6 -0.000002097 0.000005959 -0.000004501 16 6 -0.000001032 -0.000003580 0.000001740 17 6 0.000001254 0.000004106 0.000003429 18 6 -0.000002108 -0.000001510 -0.000000929 19 6 -0.000003603 -0.000001767 -0.000002964 20 6 0.000006580 0.000000080 0.000006493 21 6 0.000002282 0.000002215 0.000001043 22 6 0.000001468 -0.000005972 -0.000003696 23 6 -0.000000480 -0.000002261 0.000002650 24 6 0.000001440 0.000003149 -0.000003696 25 6 0.000001730 -0.000000372 -0.000000577 26 6 0.000000158 0.000001589 0.000002441 27 6 0.000002231 -0.000000375 -0.000002685 28 6 0.000001926 0.000000698 -0.000000182 29 6 0.000001847 -0.000001860 0.000000297 30 6 0.000001035 0.000001040 0.000000766 31 6 0.000001096 0.000001550 0.000003340 32 1 -0.000001481 -0.000000215 -0.000000575 33 1 -0.000000916 -0.000001464 -0.000001936 34 1 -0.000000978 0.000000010 -0.000001873 35 1 0.000000014 0.000001740 0.000000606 36 1 -0.000000166 -0.000000254 0.000000962 37 1 0.000000246 0.000000129 0.000000356 38 1 0.000000980 -0.000000736 -0.000000232 39 1 0.000001486 -0.000000146 0.000000973 40 1 0.000001688 0.000000835 0.000000629 41 1 0.000001192 0.000000126 0.000000174 42 1 -0.000001464 0.000000339 -0.000000315 43 1 0.000000282 -0.000001524 -0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009401 RMS 0.000002424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004331 RMS 0.000001129 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= -1.87D-09 DEPred=-1.63D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.27D-04 DXMaxT set to 1.30D-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 --- 0.00042 0.00328 0.00407 0.00689 0.01162 Eigenvalues --- 0.01185 0.01504 0.01527 0.01693 0.01786 Eigenvalues --- 0.01807 0.01848 0.02003 0.02062 0.02064 Eigenvalues --- 0.02072 0.02127 0.02131 0.02138 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02219 0.02256 Eigenvalues --- 0.02297 0.02310 0.02380 0.02468 0.02488 Eigenvalues --- 0.02517 0.02816 0.03583 0.04740 0.05007 Eigenvalues --- 0.05522 0.06260 0.06587 0.07248 0.07497 Eigenvalues --- 0.07746 0.08443 0.09496 0.11926 0.12923 Eigenvalues --- 0.15229 0.15705 0.15911 0.15979 0.15995 Eigenvalues --- 0.16004 0.16005 0.16008 0.16045 0.16092 Eigenvalues --- 0.16259 0.16718 0.19400 0.21817 0.22046 Eigenvalues --- 0.22427 0.23009 0.23564 0.23659 0.23827 Eigenvalues --- 0.23923 0.23983 0.24293 0.24929 0.25027 Eigenvalues --- 0.25041 0.25128 0.25720 0.25839 0.26213 Eigenvalues --- 0.27677 0.28058 0.32238 0.32884 0.34382 Eigenvalues --- 0.34696 0.34831 0.34965 0.35218 0.35318 Eigenvalues --- 0.35363 0.35423 0.35451 0.35525 0.35730 Eigenvalues --- 0.35826 0.35907 0.36525 0.37696 0.39859 Eigenvalues --- 0.40295 0.40837 0.41385 0.41711 0.42368 Eigenvalues --- 0.43187 0.44195 0.45007 0.45532 0.46267 Eigenvalues --- 0.46451 0.46594 0.46796 0.47101 0.48669 Eigenvalues --- 0.49010 0.51217 0.51526 0.51851 0.52149 Eigenvalues --- 0.53831 0.54404 0.55375 0.55950 0.57001 Eigenvalues --- 0.60579 0.66842 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.45751375D-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= 4.17555931D-04 Quartic linear search produced a step of 0.90074. Iteration 1 RMS(Cart)= 0.00050301 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34982 -0.00000 -0.00001 -0.00000 -0.00001 3.34981 R2 3.18282 0.00000 -0.00000 0.00000 0.00000 3.18282 R3 2.54780 0.00000 0.00001 0.00000 0.00001 2.54781 R4 2.59636 -0.00000 -0.00001 -0.00000 -0.00002 2.59634 R5 1.82743 0.00000 0.00001 0.00000 0.00001 1.82744 R6 2.66127 -0.00000 0.00000 -0.00000 -0.00000 2.66126 R7 2.56890 -0.00000 -0.00000 -0.00000 -0.00000 2.56890 R8 2.49609 -0.00000 0.00000 -0.00000 0.00000 2.49610 R9 2.55571 -0.00000 -0.00000 -0.00000 -0.00000 2.55571 R10 2.49608 0.00000 -0.00000 0.00000 0.00000 2.49608 R11 2.54551 0.00000 -0.00000 0.00000 -0.00000 2.54550 R12 2.72463 -0.00000 0.00000 -0.00000 0.00000 2.72463 R13 2.53683 0.00000 0.00000 -0.00000 0.00000 2.53683 R14 2.52840 -0.00000 -0.00000 -0.00000 -0.00000 2.52840 R15 2.19732 -0.00000 -0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 -0.00000 0.00000 -0.00000 0.00000 2.04431 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92943 0.00000 0.00001 0.00000 0.00002 2.92945 R19 2.05566 0.00000 0.00000 0.00000 0.00000 2.05567 R20 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R21 2.95654 0.00000 -0.00002 0.00001 -0.00001 2.95653 R22 2.79433 0.00000 -0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 0.00000 -0.00000 0.00000 -0.00000 2.64313 R24 2.63840 -0.00000 0.00000 0.00000 0.00000 2.63840 R25 2.62176 0.00000 0.00000 0.00000 0.00000 2.62176 R26 2.04756 0.00000 0.00000 -0.00000 0.00000 2.04756 R27 2.63907 -0.00000 -0.00001 -0.00000 -0.00001 2.63906 R28 2.61639 -0.00000 -0.00000 -0.00000 -0.00000 2.61638 R29 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 R30 2.58759 0.00000 0.00000 0.00000 0.00000 2.58759 R31 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R32 2.05069 -0.00000 0.00000 -0.00000 0.00000 2.05069 R33 2.65612 0.00000 0.00001 0.00000 0.00001 2.65613 R34 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 R35 2.78042 -0.00000 -0.00001 0.00000 -0.00000 2.78041 R36 2.64895 -0.00000 -0.00000 -0.00000 -0.00000 2.64895 R37 2.65038 0.00000 -0.00000 0.00000 -0.00000 2.65038 R38 2.61948 -0.00000 0.00000 -0.00000 -0.00000 2.61948 R39 2.04933 0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64874 0.00000 -0.00000 0.00000 -0.00000 2.64873 R41 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R42 2.65025 -0.00000 -0.00000 -0.00000 -0.00000 2.65024 R43 2.70213 0.00000 0.00001 -0.00000 0.00001 2.70213 R44 2.61754 -0.00000 0.00000 -0.00000 0.00000 2.61754 R45 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R46 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 A1 1.55403 -0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.90682 -0.00000 -0.00002 -0.00000 -0.00002 1.90681 A3 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A4 1.78561 -0.00000 -0.00000 -0.00000 -0.00000 1.78560 A5 1.91551 0.00000 0.00000 -0.00000 0.00000 1.91551 A6 2.11293 -0.00000 0.00000 -0.00001 -0.00000 2.11293 A7 2.25424 -0.00000 -0.00001 0.00001 -0.00000 2.25424 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01055 0.00000 0.00000 0.00000 0.00000 2.01055 A10 2.15137 -0.00000 -0.00000 -0.00000 -0.00000 2.15136 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A12 1.92550 -0.00000 -0.00000 0.00000 -0.00000 1.92550 A13 2.21608 -0.00000 -0.00000 -0.00001 -0.00001 2.21607 A14 2.14161 0.00000 0.00000 0.00000 0.00001 2.14162 A15 1.95829 -0.00000 0.00000 -0.00001 -0.00000 1.95829 A16 1.87855 0.00000 -0.00000 -0.00001 -0.00001 1.87854 A17 1.90765 -0.00000 -0.00001 0.00001 0.00000 1.90765 A18 1.92139 -0.00000 0.00000 -0.00001 -0.00001 1.92138 A19 1.88441 0.00000 0.00000 0.00001 0.00002 1.88443 A20 1.91345 0.00000 0.00000 0.00000 0.00001 1.91346 A21 1.83596 0.00000 -0.00000 0.00001 0.00000 1.83596 A22 1.95508 -0.00000 -0.00001 0.00000 -0.00001 1.95507 A23 1.95695 -0.00000 0.00000 -0.00001 -0.00001 1.95694 A24 1.93371 -0.00000 -0.00002 -0.00001 -0.00003 1.93368 A25 1.93349 -0.00000 -0.00003 -0.00000 -0.00004 1.93345 A26 1.85065 0.00000 0.00006 0.00001 0.00007 1.85072 A27 2.09262 -0.00000 -0.00000 -0.00000 -0.00001 2.09262 A28 2.12925 0.00000 0.00000 0.00000 0.00001 2.12926 A29 2.06007 0.00000 -0.00000 0.00000 0.00000 2.06007 A30 2.07448 -0.00000 0.00000 -0.00000 0.00000 2.07449 A31 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13679 A32 2.07047 -0.00000 -0.00000 0.00000 0.00000 2.07047 A33 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 A34 2.08981 -0.00000 -0.00000 -0.00000 -0.00000 2.08981 A35 2.12823 0.00000 0.00000 0.00000 0.00001 2.12824 A36 2.07550 -0.00000 -0.00001 -0.00000 -0.00001 2.07548 A37 2.06311 0.00000 0.00001 0.00001 0.00002 2.06312 A38 2.14329 -0.00000 -0.00000 -0.00000 -0.00000 2.14328 A39 2.07739 0.00000 0.00001 0.00001 0.00002 2.07741 A40 2.04824 0.00000 0.00001 0.00001 0.00001 2.04825 A41 2.08746 -0.00000 0.00001 -0.00000 0.00000 2.08746 A42 2.14685 -0.00000 -0.00001 -0.00001 -0.00002 2.14684 A43 2.23025 -0.00000 0.00000 -0.00001 -0.00001 2.23024 A44 2.04152 0.00000 0.00001 0.00001 0.00002 2.04154 A45 2.01141 -0.00000 -0.00001 0.00000 -0.00001 2.01140 A46 1.96679 0.00000 -0.00000 0.00000 0.00000 1.96679 A47 2.19066 0.00000 0.00001 0.00000 0.00001 2.19067 A48 2.12445 -0.00000 -0.00000 -0.00000 -0.00001 2.12444 A49 1.95017 -0.00000 -0.00000 -0.00000 -0.00000 1.95017 A50 2.09844 0.00000 -0.00000 -0.00002 -0.00002 2.09842 A51 2.23456 0.00000 0.00000 0.00002 0.00002 2.23458 A52 1.99569 0.00000 -0.00000 -0.00000 -0.00000 1.99568 A53 2.09943 -0.00000 -0.00000 -0.00001 -0.00002 2.09941 A54 2.18802 -0.00000 0.00001 0.00001 0.00002 2.18804 A55 2.12260 -0.00000 -0.00000 0.00001 0.00001 2.12261 A56 2.08034 0.00000 0.00000 -0.00000 -0.00000 2.08034 A57 2.08024 -0.00000 -0.00000 -0.00001 -0.00001 2.08024 A58 2.10509 0.00000 0.00000 0.00000 0.00000 2.10510 A59 2.10932 -0.00000 -0.00000 0.00001 0.00001 2.10933 A60 2.06876 0.00000 0.00000 -0.00001 -0.00001 2.06875 A61 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A63 2.09476 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 -0.00000 -0.00000 -0.00000 -0.00001 2.09688 A65 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A66 2.09385 -0.00000 -0.00000 0.00000 0.00000 2.09385 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A70 2.10619 -0.00000 -0.00000 0.00000 0.00000 2.10619 A71 2.07937 0.00000 0.00000 -0.00000 0.00000 2.07937 A72 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09762 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14133 0.00000 -0.00001 0.00001 0.00000 3.14134 D1 -0.00663 0.00000 -0.00001 0.00000 -0.00001 -0.00663 D2 3.08104 0.00000 0.00002 0.00003 0.00005 3.08108 D3 0.00154 -0.00000 0.00001 0.00001 0.00002 0.00156 D4 3.13635 0.00000 -0.00000 0.00007 0.00007 3.13642 D5 -2.88429 -0.00000 -0.00004 -0.00008 -0.00012 -2.88441 D6 -0.78226 -0.00000 -0.00007 -0.00008 -0.00015 -0.78241 D7 1.29609 0.00000 0.00000 -0.00007 -0.00007 1.29602 D8 0.00217 0.00000 -0.00001 0.00002 0.00001 0.00218 D9 3.13623 -0.00000 -0.00001 0.00001 -0.00000 3.13623 D10 -0.00448 -0.00000 0.00002 -0.00003 -0.00001 -0.00450 D11 3.13885 -0.00000 -0.00000 -0.00001 -0.00001 3.13884 D12 -0.00377 0.00000 0.00001 -0.00001 -0.00001 -0.00377 D13 -3.11420 0.00000 0.00002 0.00001 0.00003 -3.11417 D14 0.00097 -0.00000 0.00001 -0.00001 -0.00000 0.00097 D15 -3.13324 0.00000 -0.00000 0.00001 0.00001 -3.13323 D16 0.00548 0.00000 -0.00001 0.00003 0.00002 0.00549 D17 -3.13776 -0.00000 0.00000 0.00001 0.00001 -3.13776 D18 3.11264 -0.00000 -0.00003 0.00001 -0.00002 3.11262 D19 -0.03060 -0.00000 -0.00001 -0.00002 -0.00003 -0.03063 D20 1.78201 -0.00000 0.00000 -0.00002 -0.00002 1.78200 D21 -0.33442 0.00000 0.00000 0.00001 0.00001 -0.33442 D22 -2.41142 -0.00000 0.00000 -0.00000 0.00000 -2.41142 D23 -1.32175 -0.00000 0.00002 0.00000 0.00003 -1.32172 D24 2.84500 0.00000 0.00002 0.00003 0.00005 2.84504 D25 0.76800 0.00000 0.00002 0.00002 0.00005 0.76804 D26 0.01005 -0.00000 0.00000 -0.00001 -0.00001 0.01004 D27 -3.07994 -0.00000 -0.00002 -0.00004 -0.00006 -3.08000 D28 -0.00901 -0.00000 0.00000 0.00002 0.00002 -0.00899 D29 -3.14113 -0.00000 -0.00001 -0.00001 -0.00002 -3.14115 D30 1.14069 0.00000 -0.00010 0.00005 -0.00005 1.14064 D31 -0.97537 0.00000 -0.00008 0.00004 -0.00003 -0.97541 D32 -3.02430 -0.00000 -0.00012 0.00004 -0.00008 -3.02438 D33 -3.05085 0.00000 -0.00010 0.00002 -0.00007 -3.05092 D34 1.11627 0.00000 -0.00007 0.00002 -0.00005 1.11622 D35 -0.93266 -0.00000 -0.00012 0.00001 -0.00010 -0.93276 D36 -0.96256 0.00000 -0.00009 0.00003 -0.00006 -0.96263 D37 -3.07863 0.00000 -0.00007 0.00002 -0.00004 -3.07867 D38 1.15563 -0.00000 -0.00011 0.00002 -0.00009 1.15554 D39 -0.04261 -0.00000 -0.00004 -0.00003 -0.00008 -0.04269 D40 -3.12974 -0.00000 -0.00006 -0.00002 -0.00008 -3.12981 D41 2.00160 0.00000 -0.00007 -0.00003 -0.00010 2.00150 D42 -1.08552 0.00000 -0.00008 -0.00002 -0.00010 -1.08562 D43 -2.18256 -0.00000 -0.00008 -0.00003 -0.00011 -2.18267 D44 1.01350 -0.00000 -0.00009 -0.00002 -0.00011 1.01339 D45 0.11025 -0.00000 0.00009 0.00004 0.00014 0.11038 D46 -3.02631 -0.00000 0.00006 0.00005 0.00011 -3.02620 D47 -1.93501 -0.00000 0.00012 0.00004 0.00016 -1.93485 D48 1.21162 -0.00000 0.00008 0.00005 0.00014 1.21175 D49 2.24901 0.00000 0.00012 0.00005 0.00017 2.24918 D50 -0.88755 0.00000 0.00008 0.00006 0.00015 -0.88740 D51 -3.11102 -0.00000 -0.00002 -0.00000 -0.00002 -3.11105 D52 -0.02787 -0.00000 -0.00001 -0.00000 -0.00001 -0.02788 D53 -0.02176 -0.00000 -0.00001 -0.00001 -0.00002 -0.02178 D54 3.06139 -0.00000 0.00001 -0.00001 -0.00001 3.06138 D55 0.05417 -0.00000 0.00002 -0.00002 0.00000 0.05417 D56 -3.12583 -0.00000 0.00003 -0.00000 0.00003 -3.12581 D57 -3.03393 -0.00000 0.00001 -0.00000 0.00000 -3.03393 D58 0.06925 -0.00000 0.00002 0.00001 0.00003 0.06928 D59 3.13935 0.00000 -0.00001 0.00001 -0.00000 3.13934 D60 -0.05361 0.00000 0.00001 0.00001 0.00002 -0.05360 D61 0.05395 0.00000 -0.00003 0.00001 -0.00002 0.05393 D62 -3.13900 0.00000 -0.00001 0.00001 -0.00000 -3.13901 D63 -3.10965 -0.00000 0.00001 -0.00000 0.00001 -3.10964 D64 0.08511 -0.00000 0.00001 -0.00002 -0.00001 0.08510 D65 0.08405 -0.00000 -0.00001 -0.00000 -0.00001 0.08404 D66 -3.00438 -0.00000 -0.00001 -0.00002 -0.00003 -3.00441 D67 -0.03693 0.00000 0.00002 -0.00000 0.00001 -0.03692 D68 3.04892 0.00000 0.00002 0.00001 0.00003 3.04895 D69 3.06293 0.00000 -0.00001 0.00001 0.00000 3.06293 D70 -0.03943 0.00000 -0.00002 -0.00000 -0.00002 -0.03945 D71 0.07830 -0.00000 -0.00008 0.00001 -0.00007 0.07822 D72 -3.12180 0.00000 -0.00006 0.00004 -0.00001 -3.12181 D73 -3.06825 -0.00000 -0.00005 -0.00000 -0.00005 -3.06830 D74 0.01484 -0.00000 -0.00002 0.00003 0.00001 0.01485 D75 0.00386 0.00000 -0.00001 -0.00002 -0.00003 0.00383 D76 3.13542 0.00000 0.00000 0.00001 0.00001 3.13543 D77 -3.13029 0.00000 0.00001 -0.00009 -0.00008 -3.13038 D78 0.00127 -0.00000 0.00002 -0.00006 -0.00004 0.00123 D79 -3.08498 -0.00000 -0.00006 -0.00081 -0.00087 -3.08586 D80 0.05692 -0.00000 -0.00006 -0.00078 -0.00085 0.05607 D81 0.06720 -0.00000 -0.00008 -0.00085 -0.00092 0.06628 D82 -3.07409 -0.00000 -0.00007 -0.00082 -0.00089 -3.07498 D83 -3.13889 0.00000 -0.00000 0.00000 0.00000 -3.13889 D84 0.00757 0.00000 -0.00000 -0.00006 -0.00007 0.00751 D85 0.00240 -0.00000 -0.00000 -0.00003 -0.00003 0.00237 D86 -3.13432 -0.00000 -0.00001 -0.00009 -0.00009 -3.13442 D87 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D88 -0.00122 -0.00000 0.00000 -0.00001 -0.00001 -0.00123 D89 -0.00217 0.00000 0.00000 0.00002 0.00003 -0.00214 D90 3.14067 0.00000 0.00000 0.00002 0.00002 3.14069 D91 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00081 D92 -3.14088 0.00000 0.00000 -0.00001 -0.00001 -3.14089 D93 3.13601 0.00000 0.00000 0.00007 0.00008 3.13609 D94 -0.00405 0.00000 0.00000 0.00005 0.00005 -0.00399 D95 -0.00101 -0.00000 0.00000 0.00001 0.00001 -0.00101 D96 3.14104 -0.00000 -0.00000 -0.00001 -0.00001 3.14103 D97 3.13905 0.00000 0.00000 0.00003 0.00003 3.13908 D98 -0.00209 -0.00000 -0.00000 0.00001 0.00001 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00001 -0.00001 0.00124 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14081 0.00000 0.00000 0.00000 0.00001 -3.14080 D102 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 D103 0.00036 -0.00000 -0.00000 -0.00001 -0.00001 0.00035 D104 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D105 -3.14056 0.00000 -0.00000 -0.00001 -0.00001 -3.14057 D106 -0.00022 0.00000 -0.00000 -0.00001 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002976 0.000006 NO RMS Displacement 0.000503 0.000004 NO Predicted change in Energy=-2.363673D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191333 5.353147 7.722443 2 9 0 -0.345891 7.427408 1.440704 3 9 0 2.937704 10.161988 4.811277 4 8 0 2.709250 5.928266 5.037422 5 1 0 1.762721 5.737779 4.982972 6 7 0 5.190836 6.074189 1.646596 7 7 0 4.918899 8.140712 2.528085 8 7 0 4.747453 7.192042 3.476599 9 7 0 1.873009 7.725545 8.747416 10 7 0 -0.088011 9.148317 15.955416 11 6 0 5.182531 7.419737 1.453196 12 6 0 4.909002 5.970270 2.932866 13 6 0 4.402024 7.547619 4.830509 14 6 0 2.898085 7.320742 5.130183 15 6 0 2.004661 8.102938 4.111502 16 6 0 1.189345 7.401578 3.217262 17 6 0 0.433712 8.115763 2.298693 18 6 0 0.415846 9.512094 2.283188 19 6 0 1.251401 10.201917 3.145113 20 6 0 2.037023 9.495485 4.016158 21 6 0 2.545193 7.842703 6.467928 22 6 0 2.193908 7.121022 7.592553 23 6 0 1.764827 5.501290 9.345074 24 6 0 1.638479 6.847409 9.729269 25 6 0 1.270695 7.318346 11.073803 26 6 0 1.083348 6.426651 12.139036 27 6 0 0.733854 6.892920 13.396777 28 6 0 0.567074 8.268779 13.606103 29 6 0 0.754181 9.169897 12.547880 30 6 0 1.103049 8.693124 11.295045 31 6 0 0.205911 8.753774 14.901856 32 1 0 5.382480 7.882899 0.496221 33 1 0 4.814021 5.059291 3.505620 34 1 0 1.165438 6.318985 3.179339 35 1 0 -0.295498 10.011012 1.624898 36 1 0 2.555275 8.920477 6.594102 37 1 0 1.616914 4.618278 9.952123 38 1 0 1.212448 5.358937 11.999876 39 1 0 0.590977 6.198133 14.216949 40 1 0 0.625016 10.234017 12.712710 41 1 0 1.248968 9.382093 10.470847 42 1 0 4.657042 8.595713 4.971214 43 1 0 4.980469 6.932712 5.524173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085217 0.000000 3 F 5.670706 5.442489 0.000000 4 O 2.794340 4.951534 4.245909 0.000000 5 H 2.799348 4.455194 4.580796 0.967040 0.000000 6 N 6.814164 5.703414 5.639318 4.204433 4.795472 7 N 6.495497 5.423026 3.636434 4.009269 4.664978 8 N 5.286064 5.490211 3.725203 2.861394 3.645912 9 N 2.603876 7.642018 4.750055 4.206372 4.258452 10 N 9.347758 14.618648 11.591993 11.721604 11.638363 11 C 7.247172 5.528441 4.882202 4.603073 5.194555 12 C 5.541354 5.653644 4.998494 3.044639 3.762456 13 C 4.250428 5.835060 2.996587 2.351723 3.203855 14 C 3.330276 4.913961 2.859362 1.408281 1.953585 15 C 4.542586 3.621408 2.366420 2.466368 2.532187 16 C 5.049426 2.348143 3.635589 2.791727 2.492934 17 C 6.335483 1.348243 4.095130 4.178977 3.824451 18 C 7.073520 2.374013 3.629513 5.068465 4.832014 19 C 6.733943 3.626879 2.370932 4.895943 4.854658 20 C 5.560514 4.072859 1.373924 3.770931 3.889772 21 C 2.810145 5.814105 2.877089 2.395482 2.692223 22 C 1.772642 6.662559 4.187625 2.866521 2.984828 23 C 1.684276 8.405006 6.607047 4.430588 4.368508 24 C 2.562385 8.542508 6.071332 4.899470 4.875864 25 C 3.992642 9.768410 7.077037 6.359218 6.311774 26 C 4.678284 10.839674 8.431336 7.302388 7.221173 27 C 6.057492 12.016622 9.447464 8.643585 8.554824 28 C 6.764362 12.228587 9.303392 9.137244 9.066086 29 C 6.318056 11.296716 8.099818 8.410556 8.368059 30 C 5.010319 10.040394 6.896577 7.027245 7.000821 31 C 8.188415 13.537590 10.548249 10.562068 10.483518 32 H 8.294657 5.823551 5.458103 5.620432 6.151027 33 H 4.974578 6.041237 5.591317 2.744375 3.457361 34 H 4.756584 2.556475 4.535728 2.447139 1.986867 35 H 8.065983 2.590652 4.541960 6.110863 5.811493 36 H 3.759182 6.099470 2.205916 3.376432 3.654237 37 H 2.416912 9.175405 7.674992 5.202264 5.095782 38 H 4.388016 10.872125 8.815994 7.144250 7.048635 39 H 6.741940 12.869393 10.473106 9.424629 9.319401 40 H 7.153951 11.656665 8.233247 9.043980 9.014398 41 H 4.967312 9.375919 5.957416 6.601777 6.607703 42 H 4.915609 6.233680 2.331291 3.303567 4.067557 43 H 3.886733 6.729751 3.887073 2.530667 3.474862 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189770 1.352422 0.000000 9 N 8.009781 6.937570 6.027318 0.000000 10 N 15.558239 14.365849 13.525147 7.604284 0.000000 11 C 1.359401 1.320868 2.082137 8.015740 15.526782 12 C 1.320878 2.207887 1.347023 6.790231 14.305835 13 C 3.595903 2.433120 1.441814 4.665805 12.103148 14 C 4.352698 3.395136 2.484163 3.781404 11.377278 15 C 4.510354 3.316839 2.959011 4.653112 12.072712 16 C 4.498986 3.864046 3.573694 5.581662 12.920653 17 C 5.217613 4.491118 4.566080 6.618902 13.705635 18 C 5.918190 4.713613 5.056649 6.863040 13.686344 19 C 5.899393 4.252038 4.625107 6.156672 12.923156 20 C 5.221745 3.514965 3.597694 5.054145 12.131865 21 C 5.776877 4.609300 3.771122 2.379416 9.932311 22 C 6.740314 5.840734 4.844246 1.342435 8.902502 23 C 8.445846 7.961536 6.796595 2.305691 7.773701 24 C 8.862658 8.018157 6.991451 1.337970 6.858560 25 C 10.285312 9.328181 8.355914 2.437349 5.387488 26 C 11.273286 10.489034 9.436594 3.716689 4.831594 27 C 12.593719 11.713242 10.705531 4.858755 3.508406 28 C 13.008659 11.902826 11.010985 5.060377 2.592681 29 C 12.169852 10.899559 10.106744 4.216806 3.510136 30 C 10.800990 9.577341 8.755743 2.831866 4.831653 31 C 14.412896 13.255124 12.393592 6.458607 1.162773 32 H 2.152097 2.099964 3.124611 8.967908 16.447318 33 H 2.151274 3.234460 2.133987 6.575324 13.990978 34 H 4.314285 4.222712 3.698841 5.786410 13.145508 35 H 6.752696 5.612816 6.066856 7.788198 14.357960 36 H 6.286919 4.767310 4.184729 2.555408 9.730008 37 H 9.158295 8.855901 7.639172 3.342456 7.711520 38 H 11.114385 10.544708 9.407592 4.076232 5.629999 39 H 13.386106 12.614835 11.559381 5.821717 3.490971 40 H 12.673190 11.249264 10.561905 4.855252 3.493178 41 H 10.215085 8.837244 8.121283 2.470586 5.650013 42 H 4.206674 2.498894 2.052399 4.771555 11.978046 43 H 3.977048 3.231036 2.077043 4.546888 11.807168 11 12 13 14 15 11 C 0.000000 12 C 2.089305 0.000000 13 C 3.468686 2.519147 0.000000 14 C 4.329980 3.270438 1.550196 0.000000 15 C 4.199073 3.791128 2.563728 1.564528 0.000000 16 C 4.365523 3.995668 3.597943 2.566241 1.398682 17 C 4.873459 5.003352 4.741348 3.836995 2.398817 18 C 5.271445 5.758042 5.122268 4.366797 2.802283 19 C 5.104595 5.597314 4.451099 3.866942 2.430437 20 C 4.557601 4.674283 3.170265 2.590750 1.396182 21 C 5.681724 4.646532 2.493198 1.478695 2.431592 22 C 6.834676 5.514404 3.561832 2.568856 3.621835 23 C 8.811520 7.156968 5.614585 4.728635 5.849476 24 C 9.021156 7.593207 5.667921 4.791894 5.767994 25 C 10.385991 9.018283 6.988312 6.162387 7.044708 26 C 11.488111 9.979853 8.104612 7.294977 8.252275 27 C 12.756072 11.303830 9.341576 8.555904 9.449625 28 C 13.027527 11.749616 9.604060 8.841584 9.604249 29 C 12.073332 10.952106 8.688864 7.939642 8.595031 30 C 10.729664 9.582549 7.347493 6.565905 7.263918 31 C 14.401835 13.157647 10.976986 10.236551 10.958596 32 H 1.081804 3.133619 4.456429 5.287896 4.952609 33 H 3.149595 1.080256 2.849008 3.379967 4.186094 34 H 4.508688 3.767841 3.835543 2.794884 2.180760 35 H 6.062424 6.717529 6.197657 5.451931 3.887760 36 H 5.965200 5.258175 2.899221 2.195388 2.671113 37 H 9.632941 7.869923 6.524477 5.674135 6.812198 38 H 11.456042 9.810652 8.146382 7.340485 8.389492 39 H 13.619401 12.084196 10.220100 9.442050 10.380118 40 H 12.468671 11.496844 9.143939 8.434970 8.968037 41 H 10.032038 9.047516 6.717178 5.957470 6.530588 42 H 3.746399 3.333361 1.087812 2.178245 2.831440 43 H 4.104981 2.765189 1.092647 2.154557 3.495783 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434148 1.396532 0.000000 19 C 2.801956 2.395220 1.384530 0.000000 20 C 2.396088 2.724688 2.373115 1.369295 0.000000 21 C 3.549611 4.681392 4.983275 4.275616 3.000183 22 C 4.497891 5.666811 6.088356 5.491808 4.295729 23 C 6.441456 7.632747 8.232650 7.797373 6.665210 24 C 6.550959 7.633718 8.002469 7.399573 6.309579 25 C 7.857402 8.850930 9.100451 8.436793 7.425466 26 C 8.975509 10.005372 10.349070 9.755590 8.735466 27 C 10.202388 11.169284 11.422480 10.784894 9.821792 28 C 10.443528 11.309232 11.391976 10.660096 9.779192 29 C 9.506669 10.308236 10.275965 9.472293 8.633769 30 C 8.180838 9.039674 9.075050 8.289745 7.382296 31 C 11.803615 12.621358 12.643176 11.891644 11.063523 32 H 5.021764 5.271948 5.524037 5.427733 5.116881 33 H 4.325243 5.475929 6.376970 6.266485 5.258534 34 H 1.083521 2.130580 3.400136 3.884035 3.398541 35 H 3.398460 2.139560 1.090080 2.177244 3.380021 36 H 3.946627 4.857894 4.848829 3.903550 2.691656 37 H 7.299857 8.497491 9.176304 8.811697 7.694109 38 H 9.017051 10.115308 10.597042 10.092710 9.029435 39 H 11.081491 12.072567 12.386592 11.792032 10.817565 40 H 9.924954 10.628986 10.456570 9.588134 8.841335 41 H 7.519341 8.309774 8.230963 7.371466 6.503607 42 H 4.065369 5.020880 5.104212 4.184845 2.930225 43 H 4.462543 5.698801 6.163845 5.500325 4.183992 21 22 23 24 25 21 C 0.000000 22 C 1.381668 0.000000 23 C 3.790667 2.424660 0.000000 24 C 3.528327 2.224617 1.405562 0.000000 25 C 4.807637 3.606987 2.556240 1.471331 0.000000 26 C 6.025252 4.731385 3.021081 2.508422 1.401763 27 C 7.224402 5.989391 4.406340 3.777701 2.421858 28 C 7.419436 6.334565 5.220151 4.265916 2.794808 29 C 6.475722 5.552113 4.973736 3.757725 2.422381 30 C 5.109213 4.167724 3.798440 2.478912 1.402523 31 C 8.799627 7.748802 6.624704 5.695800 4.224715 32 H 6.611589 7.816993 9.851989 10.016934 11.362690 33 H 4.655130 5.274348 6.602436 7.212159 8.656550 34 H 3.878177 4.601899 6.248534 6.588216 7.958163 35 H 6.018806 7.082519 9.175164 8.912322 9.949131 36 H 1.085181 2.089385 4.459092 3.868773 4.927950 37 H 4.837172 3.487724 1.081710 2.240346 2.944214 38 H 6.208683 4.846927 2.715393 2.748218 2.168014 39 H 8.159099 6.877771 5.059514 4.653825 3.405329 40 H 6.957209 6.194204 5.919362 4.625704 3.406473 41 H 4.480322 3.780202 4.073587 2.669510 2.150135 42 H 2.695753 3.887565 6.088597 5.899778 7.095111 43 H 2.765742 3.475425 5.195056 5.372058 6.686518 26 27 28 29 30 26 C 0.000000 27 C 1.386169 0.000000 28 C 2.410863 1.401649 0.000000 29 C 2.793009 2.430157 1.402448 0.000000 30 C 2.418596 2.791830 2.410047 1.385141 0.000000 31 C 3.717334 2.450870 1.429907 2.452542 3.717206 32 H 12.496333 13.748241 13.971616 12.973820 11.644080 33 H 9.503865 10.855641 11.417404 10.730416 9.362222 34 H 8.960720 10.242641 10.624366 9.801346 8.456070 35 H 11.193567 12.221260 12.137903 11.005491 9.859234 36 H 6.255560 7.328366 7.317500 6.225240 4.925395 37 H 2.887472 4.221307 5.270663 5.310319 4.321096 38 H 1.084456 2.129199 3.385801 3.877335 3.409627 39 H 2.147644 1.084355 2.159000 3.412303 3.876174 40 H 3.877526 3.412144 2.159553 1.084530 2.147705 41 H 3.397781 3.875873 3.396215 2.145671 1.084100 42 H 8.297818 9.448863 9.560127 8.542123 7.254736 43 H 7.694158 8.945011 9.304876 8.496997 7.171918 31 32 33 34 35 31 C 0.000000 32 H 15.332242 0.000000 33 H 12.835812 4.165620 0.000000 34 H 12.011091 5.237212 3.873686 0.000000 35 H 13.345774 6.167837 7.359609 4.263999 0.000000 36 H 8.635166 6.801016 5.435937 4.512208 5.831737 37 H 6.602508 10.688841 7.209256 6.997630 10.103542 38 H 4.578157 12.493743 9.231115 8.872754 11.469780 39 H 2.673701 14.630630 11.569945 11.053210 13.186494 40 H 2.675655 13.319303 11.362044 10.320111 11.128191 41 H 4.595280 10.900765 8.939273 7.909216 9.001763 42 H 10.883713 4.589110 3.831304 4.537136 6.142357 43 H 10.679589 5.132716 2.758979 4.519886 7.246799 36 37 38 39 40 36 H 0.000000 37 H 5.537666 0.000000 38 H 6.611364 2.214827 0.000000 39 H 8.329311 4.662320 2.450692 0.000000 40 H 6.548942 6.335710 4.961815 4.307233 0.000000 41 H 4.116878 4.806078 4.304073 4.960225 2.478112 42 H 2.675194 7.061998 8.470185 10.380987 8.880993 43 H 3.313235 6.023026 7.655682 9.765839 9.030152 41 42 43 41 H 0.000000 42 H 6.517617 0.000000 43 H 6.662819 1.782118 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148663 0.0583605 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5740807123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000702 -0.000373 0.000182 Rot= 1.000000 0.000006 -0.000002 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3406 2703. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2307 1854. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 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 0.000000947 0.000000889 -0.000001900 2 9 -0.000002229 0.000000402 0.000001079 3 9 0.000000054 0.000000578 -0.000000455 4 8 -0.000000383 0.000002759 0.000001656 5 1 -0.000000634 -0.000000406 -0.000000465 6 7 -0.000002915 0.000000396 0.000000621 7 7 -0.000000489 0.000000782 0.000001257 8 7 -0.000002622 0.000001154 -0.000000397 9 7 -0.000000299 0.000000733 0.000003736 10 7 0.000002337 0.000000239 0.000000535 11 6 -0.000000782 -0.000003436 -0.000001157 12 6 0.000000371 -0.000001137 -0.000001637 13 6 0.000002205 0.000002165 -0.000003048 14 6 -0.000000122 -0.000008287 0.000000823 15 6 -0.000003645 0.000007197 -0.000005099 16 6 -0.000001714 -0.000002698 0.000001982 17 6 0.000000325 -0.000000221 0.000001404 18 6 -0.000001477 0.000001778 -0.000000609 19 6 -0.000000403 -0.000000577 -0.000001060 20 6 -0.000000349 -0.000003082 0.000002835 21 6 0.000000501 0.000002972 0.000002836 22 6 -0.000000798 -0.000003013 -0.000004628 23 6 -0.000001686 -0.000001018 0.000003634 24 6 0.000002501 0.000001231 -0.000004658 25 6 0.000000589 -0.000001218 0.000001161 26 6 0.000000696 0.000000252 0.000002686 27 6 0.000002011 -0.000001931 -0.000001250 28 6 0.000001214 0.000001519 0.000001505 29 6 0.000002048 -0.000000348 -0.000000996 30 6 0.000000384 0.000002598 0.000001512 31 6 0.000002515 -0.000000085 -0.000000373 32 1 -0.000001731 -0.000000032 -0.000000267 33 1 -0.000000811 -0.000000613 -0.000001540 34 1 -0.000000249 0.000000560 -0.000000763 35 1 0.000000006 0.000000848 0.000000703 36 1 0.000001063 -0.000000712 0.000000083 37 1 0.000000613 0.000000582 0.000000168 38 1 0.000000925 0.000000372 0.000000144 39 1 0.000001524 0.000000167 0.000000405 40 1 0.000001750 0.000000371 0.000000331 41 1 0.000001169 -0.000000191 0.000000432 42 1 -0.000001412 -0.000000560 0.000000642 43 1 -0.000000995 -0.000000981 -0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008287 RMS 0.000001912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004264 RMS 0.000000776 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= -7.36D-10 DEPred=-2.36D-10 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.87D-03 DXMaxT set to 1.30D-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 --- 0.00043 0.00314 0.00413 0.00656 0.01149 Eigenvalues --- 0.01183 0.01503 0.01531 0.01698 0.01785 Eigenvalues --- 0.01808 0.01856 0.02005 0.02062 0.02064 Eigenvalues --- 0.02077 0.02127 0.02130 0.02134 0.02169 Eigenvalues --- 0.02172 0.02200 0.02206 0.02213 0.02235 Eigenvalues --- 0.02298 0.02327 0.02380 0.02471 0.02498 Eigenvalues --- 0.02526 0.02833 0.03600 0.04752 0.05014 Eigenvalues --- 0.05508 0.06229 0.06598 0.07210 0.07369 Eigenvalues --- 0.07705 0.08443 0.09527 0.11653 0.12720 Eigenvalues --- 0.14967 0.15734 0.15925 0.15953 0.15984 Eigenvalues --- 0.16001 0.16005 0.16009 0.16020 0.16099 Eigenvalues --- 0.16275 0.16706 0.19361 0.21446 0.22045 Eigenvalues --- 0.22429 0.22984 0.23333 0.23639 0.23822 Eigenvalues --- 0.23899 0.23961 0.24309 0.24915 0.25033 Eigenvalues --- 0.25046 0.25126 0.25653 0.25856 0.26409 Eigenvalues --- 0.27650 0.28103 0.32283 0.32597 0.34343 Eigenvalues --- 0.34575 0.34768 0.34966 0.35214 0.35317 Eigenvalues --- 0.35360 0.35388 0.35445 0.35526 0.35745 Eigenvalues --- 0.35833 0.35892 0.36546 0.37666 0.39831 Eigenvalues --- 0.40319 0.40651 0.41351 0.41724 0.42371 Eigenvalues --- 0.43153 0.44258 0.45109 0.45501 0.46423 Eigenvalues --- 0.46514 0.46569 0.46881 0.47328 0.48976 Eigenvalues --- 0.49023 0.51175 0.51423 0.52061 0.52196 Eigenvalues --- 0.53692 0.54280 0.55188 0.56567 0.57172 Eigenvalues --- 0.60582 0.66051 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.01242300D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40857 0.59143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027625 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34981 -0.00000 0.00001 -0.00001 -0.00001 3.34980 R2 3.18282 0.00000 -0.00000 0.00001 0.00001 3.18283 R3 2.54781 0.00000 -0.00000 0.00000 0.00000 2.54781 R4 2.59634 0.00000 0.00001 -0.00001 -0.00001 2.59634 R5 1.82744 0.00000 -0.00000 0.00001 0.00000 1.82744 R6 2.66126 -0.00000 0.00000 -0.00002 -0.00001 2.66125 R7 2.56890 -0.00000 0.00000 -0.00001 -0.00000 2.56889 R8 2.49610 -0.00000 -0.00000 0.00000 -0.00000 2.49610 R9 2.55571 -0.00000 0.00000 -0.00000 -0.00000 2.55571 R10 2.49608 0.00000 -0.00000 0.00000 0.00000 2.49608 R11 2.54550 0.00000 0.00000 0.00000 0.00000 2.54550 R12 2.72463 -0.00000 -0.00000 -0.00000 -0.00000 2.72463 R13 2.53683 0.00000 -0.00000 0.00001 0.00001 2.53684 R14 2.52840 -0.00000 0.00000 -0.00001 -0.00000 2.52839 R15 2.19732 -0.00000 0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 -0.00000 -0.00000 0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92945 0.00000 -0.00001 0.00001 -0.00000 2.92945 R19 2.05567 -0.00000 -0.00000 0.00000 -0.00000 2.05567 R20 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R21 2.95653 0.00000 0.00001 0.00002 0.00002 2.95655 R22 2.79433 0.00000 0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63840 -0.00000 -0.00000 -0.00001 -0.00001 2.63839 R25 2.62176 -0.00000 -0.00000 0.00000 -0.00000 2.62176 R26 2.04756 -0.00000 -0.00000 0.00000 0.00000 2.04756 R27 2.63906 0.00000 0.00001 -0.00001 0.00000 2.63906 R28 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R29 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 R30 2.58759 0.00000 -0.00000 0.00001 0.00000 2.58760 R31 2.61097 -0.00000 0.00000 -0.00000 0.00000 2.61097 R32 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R33 2.65613 -0.00000 -0.00001 0.00000 -0.00000 2.65612 R34 2.04413 -0.00000 -0.00000 0.00000 -0.00000 2.04413 R35 2.78041 0.00000 0.00000 -0.00000 0.00000 2.78041 R36 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R37 2.65038 0.00000 0.00000 -0.00000 0.00000 2.65038 R38 2.61948 -0.00000 0.00000 -0.00000 -0.00000 2.61948 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64873 0.00000 0.00000 0.00000 0.00000 2.64874 R41 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R42 2.65024 0.00000 0.00000 -0.00000 -0.00000 2.65024 R43 2.70213 -0.00000 -0.00000 0.00000 0.00000 2.70213 R44 2.61754 -0.00000 -0.00000 0.00000 -0.00000 2.61754 R45 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04947 R46 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55404 0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.90681 0.00000 0.00001 -0.00000 0.00001 1.90681 A3 1.78760 0.00000 0.00000 -0.00000 0.00000 1.78760 A4 1.78560 -0.00000 0.00000 -0.00001 -0.00000 1.78560 A5 1.91551 0.00000 -0.00000 0.00000 0.00000 1.91552 A6 2.11293 -0.00000 0.00000 0.00000 0.00000 2.11293 A7 2.25424 0.00000 0.00000 -0.00001 -0.00000 2.25423 A8 1.95805 -0.00000 -0.00000 -0.00000 -0.00001 1.95805 A9 2.01055 0.00000 -0.00000 0.00000 0.00000 2.01055 A10 2.15136 0.00000 0.00000 -0.00000 0.00000 2.15137 A11 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A13 2.21607 -0.00000 0.00000 -0.00001 -0.00001 2.21606 A14 2.14162 0.00000 -0.00000 0.00001 0.00001 2.14162 A15 1.95829 0.00000 0.00000 0.00000 0.00000 1.95829 A16 1.87854 0.00000 0.00000 0.00001 0.00001 1.87855 A17 1.90765 -0.00000 -0.00000 -0.00001 -0.00001 1.90764 A18 1.92138 -0.00000 0.00001 -0.00001 -0.00000 1.92137 A19 1.88443 -0.00000 -0.00001 0.00000 -0.00001 1.88442 A20 1.91346 0.00000 -0.00000 0.00001 0.00000 1.91346 A21 1.83596 0.00000 -0.00000 0.00001 0.00001 1.83597 A22 1.95507 0.00000 0.00000 0.00000 0.00000 1.95507 A23 1.95694 -0.00000 0.00000 0.00001 0.00001 1.95695 A24 1.93368 -0.00000 0.00001 -0.00002 -0.00000 1.93368 A25 1.93345 -0.00000 0.00002 -0.00002 0.00000 1.93345 A26 1.85072 0.00000 -0.00004 0.00002 -0.00002 1.85070 A27 2.09262 -0.00000 0.00000 -0.00001 -0.00001 2.09261 A28 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A29 2.06007 0.00000 -0.00000 0.00001 0.00001 2.06008 A30 2.07449 -0.00000 -0.00000 -0.00001 -0.00001 2.07448 A31 2.13679 0.00000 0.00000 0.00001 0.00001 2.13680 A32 2.07047 0.00000 -0.00000 -0.00001 -0.00001 2.07046 A33 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A34 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A35 2.12824 0.00000 -0.00000 0.00001 0.00000 2.12824 A36 2.07548 -0.00000 0.00001 -0.00001 -0.00000 2.07548 A37 2.06312 0.00000 -0.00001 0.00001 0.00000 2.06313 A38 2.14328 -0.00000 0.00000 -0.00001 -0.00000 2.14328 A39 2.07741 0.00000 -0.00001 0.00001 0.00000 2.07741 A40 2.04825 0.00000 -0.00001 0.00001 0.00001 2.04826 A41 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A42 2.14684 -0.00000 0.00001 -0.00001 -0.00000 2.14683 A43 2.23024 -0.00000 0.00000 -0.00001 -0.00000 2.23024 A44 2.04154 0.00000 -0.00001 0.00001 0.00000 2.04154 A45 2.01140 0.00000 0.00001 -0.00001 0.00000 2.01140 A46 1.96679 -0.00000 -0.00000 0.00000 0.00000 1.96679 A47 2.19067 0.00000 -0.00000 0.00001 0.00000 2.19067 A48 2.12444 -0.00000 0.00000 -0.00001 -0.00001 2.12444 A49 1.95017 -0.00000 0.00000 -0.00001 -0.00001 1.95016 A50 2.09842 0.00000 0.00001 0.00000 0.00001 2.09843 A51 2.23458 0.00000 -0.00001 0.00000 -0.00001 2.23457 A52 1.99568 0.00000 0.00000 0.00001 0.00001 1.99569 A53 2.09941 0.00000 0.00001 -0.00000 0.00001 2.09942 A54 2.18804 -0.00000 -0.00001 -0.00000 -0.00001 2.18803 A55 2.12261 0.00000 -0.00001 -0.00000 -0.00001 2.12261 A56 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 -0.00000 0.00000 -0.00000 0.00000 2.08024 A58 2.10510 0.00000 -0.00000 0.00000 -0.00000 2.10510 A59 2.10933 -0.00000 -0.00000 -0.00000 -0.00001 2.10932 A60 2.06875 0.00000 0.00001 0.00000 0.00001 2.06876 A61 2.08942 -0.00000 -0.00000 0.00000 -0.00000 2.08942 A62 2.09900 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A65 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A66 2.09385 -0.00000 -0.00000 -0.00000 -0.00000 2.09385 A67 2.08854 0.00000 -0.00000 0.00000 0.00000 2.08854 A68 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A70 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A71 2.07937 -0.00000 -0.00000 0.00000 -0.00000 2.07937 A72 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D1 -0.00663 0.00000 0.00000 0.00001 0.00001 -0.00662 D2 3.08108 -0.00000 -0.00003 0.00001 -0.00002 3.08106 D3 0.00156 -0.00000 -0.00001 -0.00001 -0.00002 0.00154 D4 3.13642 0.00000 -0.00004 0.00000 -0.00004 3.13638 D5 -2.88441 0.00000 0.00007 0.00002 0.00009 -2.88432 D6 -0.78241 -0.00000 0.00009 0.00001 0.00010 -0.78231 D7 1.29602 0.00000 0.00004 0.00003 0.00008 1.29609 D8 0.00218 -0.00000 -0.00001 -0.00000 -0.00001 0.00217 D9 3.13623 -0.00000 0.00000 -0.00001 -0.00001 3.13623 D10 -0.00450 0.00000 0.00001 0.00001 0.00002 -0.00447 D11 3.13884 0.00000 0.00001 -0.00000 0.00000 3.13884 D12 -0.00377 0.00000 0.00000 0.00002 0.00002 -0.00375 D13 -3.11417 0.00000 -0.00002 0.00002 0.00001 -3.11416 D14 0.00097 -0.00000 0.00000 -0.00001 -0.00001 0.00096 D15 -3.13323 -0.00000 -0.00001 -0.00000 -0.00001 -3.13324 D16 0.00549 -0.00000 -0.00001 -0.00002 -0.00003 0.00546 D17 -3.13776 -0.00000 -0.00001 -0.00000 -0.00001 -3.13777 D18 3.11262 -0.00000 0.00001 -0.00003 -0.00001 3.11260 D19 -0.03063 0.00000 0.00002 -0.00001 0.00001 -0.03062 D20 1.78200 -0.00000 0.00001 0.00000 0.00001 1.78201 D21 -0.33442 0.00000 -0.00000 0.00001 0.00000 -0.33441 D22 -2.41142 -0.00000 -0.00000 0.00000 -0.00000 -2.41142 D23 -1.32172 -0.00000 -0.00002 0.00001 -0.00001 -1.32173 D24 2.84504 0.00000 -0.00003 0.00002 -0.00001 2.84503 D25 0.76804 -0.00000 -0.00003 0.00001 -0.00002 0.76802 D26 0.01004 -0.00000 0.00000 -0.00000 0.00000 0.01004 D27 -3.08000 0.00000 0.00004 -0.00001 0.00003 -3.07997 D28 -0.00899 -0.00000 -0.00001 0.00000 -0.00001 -0.00900 D29 -3.14115 -0.00000 0.00001 -0.00000 0.00001 -3.14114 D30 1.14064 0.00000 0.00003 0.00005 0.00009 1.14073 D31 -0.97541 0.00000 0.00002 0.00006 0.00008 -0.97533 D32 -3.02438 0.00000 0.00005 0.00006 0.00011 -3.02427 D33 -3.05092 0.00000 0.00004 0.00006 0.00010 -3.05082 D34 1.11622 0.00000 0.00003 0.00006 0.00009 1.11631 D35 -0.93276 0.00000 0.00006 0.00006 0.00012 -0.93264 D36 -0.96263 0.00000 0.00004 0.00006 0.00010 -0.96252 D37 -3.07867 0.00000 0.00003 0.00007 0.00009 -3.07858 D38 1.15554 0.00000 0.00005 0.00007 0.00012 1.15566 D39 -0.04269 0.00000 0.00005 -0.00001 0.00004 -0.04265 D40 -3.12981 0.00000 0.00005 -0.00001 0.00004 -3.12978 D41 2.00150 0.00000 0.00006 -0.00001 0.00005 2.00156 D42 -1.08562 0.00000 0.00006 -0.00001 0.00005 -1.08557 D43 -2.18267 -0.00000 0.00007 -0.00003 0.00004 -2.18263 D44 1.01339 0.00000 0.00007 -0.00003 0.00004 1.01343 D45 0.11038 -0.00000 -0.00008 -0.00003 -0.00011 0.11027 D46 -3.02620 -0.00000 -0.00007 -0.00003 -0.00010 -3.02630 D47 -1.93485 -0.00000 -0.00009 -0.00004 -0.00013 -1.93498 D48 1.21175 -0.00000 -0.00008 -0.00004 -0.00012 1.21164 D49 2.24918 0.00000 -0.00010 -0.00002 -0.00011 2.24907 D50 -0.88740 0.00000 -0.00009 -0.00001 -0.00010 -0.88750 D51 -3.11105 0.00000 0.00001 -0.00000 0.00001 -3.11103 D52 -0.02788 -0.00000 0.00000 -0.00003 -0.00002 -0.02790 D53 -0.02178 0.00000 0.00001 -0.00000 0.00001 -0.02177 D54 3.06138 -0.00000 0.00000 -0.00003 -0.00002 3.06136 D55 0.05417 0.00000 -0.00000 -0.00002 -0.00002 0.05415 D56 -3.12581 -0.00000 -0.00002 -0.00001 -0.00002 -3.12583 D57 -3.03393 0.00000 -0.00000 -0.00001 -0.00002 -3.03395 D58 0.06928 -0.00000 -0.00002 -0.00000 -0.00002 0.06926 D59 3.13934 0.00000 0.00000 0.00000 0.00000 3.13935 D60 -0.05360 0.00000 -0.00001 0.00001 0.00000 -0.05359 D61 0.05393 0.00000 0.00001 0.00002 0.00004 0.05397 D62 -3.13901 0.00000 0.00000 0.00003 0.00003 -3.13897 D63 -3.10964 -0.00000 -0.00001 -0.00001 -0.00001 -3.10965 D64 0.08510 -0.00000 0.00001 -0.00001 -0.00001 0.08509 D65 0.08404 -0.00000 0.00001 -0.00002 -0.00001 0.08403 D66 -3.00441 -0.00000 0.00002 -0.00002 -0.00000 -3.00441 D67 -0.03692 -0.00000 -0.00001 0.00001 0.00000 -0.03692 D68 3.04895 0.00000 -0.00002 0.00002 -0.00000 3.04895 D69 3.06293 -0.00000 -0.00000 0.00001 0.00001 3.06294 D70 -0.03945 0.00000 0.00001 0.00000 0.00001 -0.03944 D71 0.07822 0.00000 0.00004 -0.00001 0.00004 0.07826 D72 -3.12181 -0.00000 0.00001 -0.00000 0.00001 -3.12180 D73 -3.06830 0.00000 0.00003 -0.00001 0.00002 -3.06828 D74 0.01485 -0.00000 -0.00001 -0.00000 -0.00001 0.01484 D75 0.00383 0.00000 0.00002 0.00000 0.00002 0.00385 D76 3.13543 0.00000 -0.00001 0.00000 -0.00000 3.13543 D77 -3.13038 -0.00000 0.00005 -0.00000 0.00005 -3.13033 D78 0.00123 -0.00000 0.00002 -0.00000 0.00002 0.00125 D79 -3.08586 0.00000 0.00052 -0.00001 0.00050 -3.08535 D80 0.05607 0.00000 0.00050 -0.00001 0.00049 0.05656 D81 0.06628 0.00000 0.00054 -0.00002 0.00053 0.06681 D82 -3.07498 0.00000 0.00053 -0.00001 0.00052 -3.07447 D83 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13888 D84 0.00751 0.00000 0.00004 0.00000 0.00004 0.00755 D85 0.00237 0.00000 0.00002 -0.00000 0.00002 0.00239 D86 -3.13442 0.00000 0.00006 -0.00000 0.00005 -3.13436 D87 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D88 -0.00123 -0.00000 0.00000 -0.00000 0.00000 -0.00123 D89 -0.00214 0.00000 -0.00001 0.00000 -0.00001 -0.00215 D90 3.14069 -0.00000 -0.00001 0.00000 -0.00001 3.14068 D91 -0.00081 -0.00000 -0.00001 0.00000 -0.00001 -0.00082 D92 -3.14089 0.00000 0.00001 0.00000 0.00001 -3.14089 D93 3.13609 -0.00000 -0.00005 0.00000 -0.00004 3.13604 D94 -0.00399 -0.00000 -0.00003 0.00000 -0.00003 -0.00403 D95 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D97 3.13908 -0.00000 -0.00002 -0.00000 -0.00002 3.13906 D98 -0.00207 0.00000 -0.00001 -0.00000 -0.00001 -0.00208 D99 0.00124 0.00000 0.00000 0.00000 0.00001 0.00124 D100 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00012 -0.00000 -0.00001 0.00000 -0.00001 0.00012 D103 0.00035 -0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 D105 -3.14057 -0.00000 0.00001 0.00000 0.00001 -3.14056 D106 -0.00023 0.00000 0.00001 0.00000 0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001545 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-1.064296D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191089 5.353109 7.722421 2 9 0 -0.345979 7.427536 1.440879 3 9 0 2.937979 10.161895 4.811278 4 8 0 2.709256 5.928190 5.037443 5 1 0 1.762720 5.737753 4.982934 6 7 0 5.190700 6.074282 1.646419 7 7 0 4.918947 8.140742 2.528115 8 7 0 4.747466 7.191994 3.476542 9 7 0 1.873056 7.725537 8.747421 10 7 0 -0.088019 9.148366 15.955404 11 6 0 5.182481 7.419847 1.453147 12 6 0 4.908926 5.970262 2.932693 13 6 0 4.402108 7.547463 4.830498 14 6 0 2.898168 7.320649 5.130210 15 6 0 2.004750 8.102913 4.111557 16 6 0 1.189335 7.401601 3.217368 17 6 0 0.433725 8.115837 2.298819 18 6 0 0.415982 9.512170 2.283285 19 6 0 1.251628 10.201936 3.145166 20 6 0 2.037221 9.495453 4.016200 21 6 0 2.545324 7.842636 6.467956 22 6 0 2.193896 7.120983 7.592555 23 6 0 1.764557 5.501285 9.345046 24 6 0 1.638397 6.847416 9.729255 25 6 0 1.270639 7.318368 11.073790 26 6 0 1.083742 6.426715 12.139137 27 6 0 0.734260 6.892989 13.396878 28 6 0 0.567044 8.268813 13.606091 29 6 0 0.753710 9.169891 12.547755 30 6 0 1.102569 8.693114 11.294920 31 6 0 0.205893 8.753816 14.901845 32 1 0 5.382418 7.883087 0.496207 33 1 0 4.813913 5.059231 3.505362 34 1 0 1.165346 6.319010 3.179438 35 1 0 -0.295342 10.011142 1.625015 36 1 0 2.555559 8.920406 6.594152 37 1 0 1.616475 4.618293 9.952081 38 1 0 1.213226 5.359034 12.000066 39 1 0 0.591738 6.198236 14.217142 40 1 0 0.624208 10.233984 12.712498 41 1 0 1.248151 9.382049 10.470634 42 1 0 4.657197 8.595526 4.971306 43 1 0 4.980538 6.932442 5.524073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085036 0.000000 3 F 5.670716 5.442490 0.000000 4 O 2.794338 4.951543 4.245907 0.000000 5 H 2.799329 4.455124 4.580801 0.967041 0.000000 6 N 6.814364 5.703364 5.639120 4.204515 4.795480 7 N 6.495608 5.423117 3.636225 4.009345 4.665004 8 N 5.286213 5.490227 3.725061 2.861452 3.645921 9 N 2.603878 7.641890 4.750066 4.206379 4.258500 10 N 9.347744 14.618455 11.592042 11.721610 11.638411 11 C 7.247319 5.528479 4.881974 4.603157 5.194574 12 C 5.541571 5.653600 4.998351 3.044715 3.762467 13 C 4.250531 5.835087 2.996549 2.351727 3.203850 14 C 3.330275 4.913968 2.859368 1.408273 1.953584 15 C 4.542519 3.621406 2.366418 2.466376 2.532165 16 C 5.049291 2.348143 3.635592 2.791733 2.492867 17 C 6.335334 1.348243 4.095130 4.178983 3.824394 18 C 7.073400 2.374012 3.629512 5.068471 4.831980 19 C 6.733868 3.626877 2.370931 4.895947 4.854641 20 C 5.560464 4.072862 1.373922 3.770932 3.889760 21 C 2.810144 5.814073 2.877103 2.395484 2.692266 22 C 1.772639 6.662436 4.187637 2.866522 2.984855 23 C 1.684280 8.404800 6.607061 4.430593 4.368518 24 C 2.562382 8.542334 6.071341 4.899471 4.875898 25 C 3.992637 9.768232 7.077056 6.359222 6.311816 26 C 4.678272 10.839671 8.431327 7.302389 7.221283 27 C 6.057478 12.016596 9.447468 8.643587 8.554926 28 C 6.764349 12.228399 9.303430 9.137249 9.066132 29 C 6.318048 11.296363 8.099887 8.410563 8.368046 30 C 5.010315 10.040025 6.896641 7.027252 7.000795 31 C 8.188402 13.537399 10.548294 10.562074 10.483565 32 H 8.294790 5.823613 5.457847 5.620520 6.151048 33 H 4.974853 6.041146 5.591219 2.744438 3.457367 34 H 4.756449 2.556467 4.535735 2.447158 1.986784 35 H 8.065851 2.590655 4.541956 6.110873 5.811462 36 H 3.759180 6.099492 2.205942 3.376436 3.654299 37 H 2.416924 9.175164 7.675008 5.202275 5.095783 38 H 4.387995 10.872270 8.815947 7.144240 7.048795 39 H 6.741926 12.869475 10.473094 9.424632 9.319541 40 H 7.153945 11.656192 8.233347 9.043990 9.014348 41 H 4.967310 9.375386 5.957515 6.601783 6.607612 42 H 4.915647 6.233770 2.331273 3.303563 4.067555 43 H 3.886908 6.729738 3.887093 2.530623 3.474833 6 7 8 9 10 6 N 0.000000 7 N 2.263072 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009846 6.937551 6.027359 0.000000 10 N 15.558339 14.365831 13.525209 7.604293 0.000000 11 C 1.359399 1.320870 2.082135 8.015746 15.526796 12 C 1.320878 2.207888 1.347023 6.790328 14.305971 13 C 3.595900 2.433119 1.441813 4.665844 12.103209 14 C 4.352692 3.395143 2.484164 3.781403 11.377288 15 C 4.510269 3.316816 2.958971 4.653062 12.072669 16 C 4.498953 3.864118 3.573710 5.581567 12.920541 17 C 5.217507 4.491148 4.566057 6.618797 13.705497 18 C 5.917990 4.713540 5.056564 6.862956 13.686241 19 C 5.899157 4.251882 4.624981 6.156622 12.923113 20 C 5.221561 3.514823 3.597580 5.054108 12.131847 21 C 5.776877 4.609263 3.771117 2.379415 9.932325 22 C 6.740397 5.840750 4.844308 1.342438 8.902509 23 C 8.446043 7.961624 6.796733 2.305694 7.773678 24 C 8.862778 8.018174 6.991528 1.337969 6.858557 25 C 10.285425 9.328184 8.355984 2.437352 5.387485 26 C 11.273351 10.488967 9.436582 3.716678 4.831594 27 C 12.593785 11.713176 10.705526 4.858749 3.508407 28 C 13.008763 11.902815 11.011050 5.060384 2.592681 29 C 12.169996 10.899611 10.106882 4.216827 3.510134 30 C 10.801142 9.577407 8.755893 2.831891 4.831652 31 C 14.412998 13.255109 12.393656 6.458616 1.162773 32 H 2.152096 2.099963 3.124608 8.967886 16.447291 33 H 2.151270 3.234463 2.133992 6.575486 13.991194 34 H 4.314338 4.222849 3.698913 5.786329 13.145398 35 H 6.752479 5.612735 6.066767 7.788106 14.357834 36 H 6.286847 4.767193 4.184657 2.555404 9.730031 37 H 9.158548 8.856028 7.639348 3.342455 7.711469 38 H 11.114400 10.544578 9.407500 4.076200 5.630006 39 H 13.386145 12.614730 11.559330 5.821707 3.490972 40 H 12.673361 11.249360 10.562095 4.855283 3.493175 41 H 10.215273 8.837375 8.121507 2.470629 5.650013 42 H 4.206682 2.498904 2.052406 4.771517 11.978026 43 H 3.977035 3.231029 2.077034 4.547023 11.807339 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468684 2.519145 0.000000 14 C 4.329979 3.270439 1.550196 0.000000 15 C 4.199012 3.791064 2.563734 1.564540 0.000000 16 C 4.365550 3.995639 3.597969 2.566248 1.398683 17 C 4.873422 5.003270 4.741362 3.837001 2.398813 18 C 5.271286 5.757898 5.122262 4.366806 2.802279 19 C 5.104366 5.597146 4.451079 3.866951 2.430433 20 C 4.557416 4.674147 3.170243 2.590757 1.396178 21 C 5.681695 4.646556 2.493200 1.478694 2.431580 22 C 6.834712 5.514513 3.561888 2.568854 3.621782 23 C 8.811649 7.157183 5.614683 4.728637 5.849407 24 C 9.021207 7.593353 5.667979 4.791888 5.767930 25 C 10.386028 9.018425 6.988368 6.162386 7.044651 26 C 11.488096 9.979929 8.104557 7.294952 8.252268 27 C 12.756056 11.303912 9.341537 8.555887 9.449616 28 C 13.027549 11.749753 9.604118 8.841590 9.604201 29 C 12.073400 10.952299 8.689024 7.939671 8.594939 30 C 10.729743 9.582751 7.347668 6.565934 7.263812 31 C 14.401853 13.157784 10.977046 10.236560 10.958552 32 H 1.081804 3.133618 4.456426 5.287894 4.952548 33 H 3.149593 1.080256 2.849011 3.379973 4.186033 34 H 4.508802 3.767877 3.835587 2.794899 2.180769 35 H 6.062251 6.717376 6.197650 5.451940 3.887756 36 H 5.965092 5.258133 2.899171 2.195388 2.671135 37 H 9.633119 7.870188 6.524600 5.674144 6.812125 38 H 11.455978 9.810660 8.146220 7.340428 8.389514 39 H 13.619355 12.084241 10.220001 9.442021 10.380136 40 H 12.468770 11.497075 9.144171 8.435017 8.967917 41 H 10.032162 9.047769 6.717462 5.957522 6.530428 42 H 3.746410 3.333365 1.087812 2.178244 2.831486 43 H 4.104971 2.765171 1.092647 2.154553 3.495786 16 17 18 19 20 16 C 0.000000 17 C 1.387375 0.000000 18 C 2.434150 1.396532 0.000000 19 C 2.801958 2.395219 1.384528 0.000000 20 C 2.396092 2.724690 2.373118 1.369297 0.000000 21 C 3.549584 4.681367 4.983263 4.275615 3.000180 22 C 4.497794 5.666708 6.088275 5.491758 4.295692 23 C 6.441314 7.632583 8.232516 7.797290 6.665158 24 C 6.550836 7.633578 8.002355 7.399502 6.309530 25 C 7.857284 8.850791 9.100339 8.436729 7.425424 26 C 8.975495 10.005374 10.349094 9.755614 8.735467 27 C 10.202363 11.169270 11.422493 10.784915 9.821795 28 C 10.443412 11.309092 11.391869 10.660045 9.779165 29 C 9.506458 10.307963 10.275726 9.472155 8.633703 30 C 8.180610 9.039383 9.074790 8.289587 7.382214 31 C 11.803501 12.621220 12.643072 11.891598 11.063501 32 H 5.021802 5.271920 5.523862 5.427474 5.116680 33 H 4.325183 5.475822 6.376828 6.266341 5.258425 34 H 1.083521 2.130574 3.400133 3.884036 3.398547 35 H 3.398463 2.139563 1.090080 2.177240 3.380022 36 H 3.946645 4.857921 4.848871 3.903596 2.691689 37 H 7.299700 8.497302 9.176145 8.811599 7.694050 38 H 9.017119 10.115423 10.597168 10.092791 9.029454 39 H 11.081527 12.072638 12.386686 11.792104 10.817591 40 H 9.924679 10.628619 10.456235 9.587937 8.841247 41 H 7.519010 8.309341 8.230560 7.371208 6.503477 42 H 4.065443 5.020956 5.104273 4.184883 2.930251 43 H 4.462535 5.698789 6.163836 5.500324 4.183996 21 22 23 24 25 21 C 0.000000 22 C 1.381668 0.000000 23 C 3.790669 2.424661 0.000000 24 C 3.528321 2.224614 1.405561 0.000000 25 C 4.807638 3.606988 2.556228 1.471332 0.000000 26 C 6.025226 4.731370 3.021071 2.508418 1.401763 27 C 7.224385 5.989381 4.406324 3.777697 2.421856 28 C 7.419446 6.334570 5.220129 4.265914 2.794805 29 C 6.475758 5.552132 4.973713 3.757726 2.422379 30 C 5.109250 4.167745 3.798422 2.478915 1.402523 31 C 8.799640 7.748808 6.624681 5.695798 4.224712 32 H 6.611545 7.817009 9.852099 10.016960 11.362698 33 H 4.655191 5.274510 6.602719 7.212375 8.656766 34 H 3.878160 4.601812 6.248396 6.588102 7.958052 35 H 6.018794 7.082432 9.175013 8.912195 9.949003 36 H 1.085181 2.089386 4.459091 3.868766 4.927951 37 H 4.837176 3.487726 1.081709 2.240340 2.944188 38 H 6.208623 4.846889 2.715388 2.748205 2.168012 39 H 8.159070 6.877756 5.059502 4.653822 3.405329 40 H 6.957265 6.194233 5.919339 4.625707 3.406472 41 H 4.480389 3.780238 4.073568 2.669514 2.150135 42 H 2.695703 3.887554 6.088620 5.899756 7.095084 43 H 2.765797 3.475563 5.195246 5.372215 6.686677 26 27 28 29 30 26 C 0.000000 27 C 1.386168 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793010 2.430158 1.402447 0.000000 30 C 2.418599 2.791833 2.410047 1.385140 0.000000 31 C 3.717334 2.450872 1.429908 2.452542 3.717206 32 H 12.496298 13.748199 13.971602 12.973844 11.644117 33 H 9.504013 10.855797 11.417619 10.730687 9.362499 34 H 8.960718 10.242625 10.624254 9.801139 8.455847 35 H 11.193603 12.221281 12.137775 11.005201 9.858925 36 H 6.255526 7.328344 7.317517 6.225295 4.925451 37 H 2.887457 4.221276 5.270616 5.310267 4.321051 38 H 1.084458 2.129204 3.385806 3.877337 3.409628 39 H 2.147644 1.084355 2.159000 3.412304 3.876176 40 H 3.877527 3.412145 2.159553 1.084530 2.147706 41 H 3.397784 3.875875 3.396216 2.145673 1.084100 42 H 8.297658 9.448721 9.560104 8.542229 7.254860 43 H 7.694144 8.945026 9.305043 8.497315 7.172258 31 32 33 34 35 31 C 0.000000 32 H 15.332220 0.000000 33 H 12.836028 4.165618 0.000000 34 H 12.010980 5.237343 3.873668 0.000000 35 H 13.345647 6.167640 7.359457 4.263998 0.000000 36 H 8.635186 6.800889 5.435941 4.512230 5.831780 37 H 6.602458 10.689002 7.209592 6.997474 10.103360 38 H 4.578163 12.493670 9.231188 8.872842 11.469941 39 H 2.673701 14.630564 11.570062 11.053258 13.186615 40 H 2.675654 13.319349 11.362353 10.319840 11.127781 41 H 4.595280 10.900838 8.939600 7.908894 9.001283 42 H 10.883692 4.589121 3.831310 4.537217 6.142416 43 H 10.679758 5.132706 2.758963 4.519878 7.246789 36 37 38 39 40 36 H 0.000000 37 H 5.537666 0.000000 38 H 6.611288 2.214848 0.000000 39 H 8.329272 4.662302 2.450701 0.000000 40 H 6.549028 6.335652 4.961818 4.307234 0.000000 41 H 4.116983 4.806032 4.304071 4.960228 2.478114 42 H 2.675081 7.062046 8.469905 10.380773 8.881194 43 H 3.313245 6.023243 7.655504 9.765760 9.030573 41 42 43 41 H 0.000000 42 H 6.517885 0.000000 43 H 6.663315 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148712 0.0583606 0.0552029 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5780143001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000358 0.000178 -0.000080 Rot= 1.000000 -0.000003 0.000001 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2674 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2909 230. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000000010 -0.000000483 2 9 -0.000001766 0.000000252 0.000000942 3 9 0.000000464 0.000000470 -0.000000215 4 8 -0.000001983 -0.000000100 0.000000310 5 1 0.000000411 -0.000000117 -0.000000174 6 7 -0.000000548 0.000000018 0.000000358 7 7 -0.000002651 -0.000000790 -0.000000460 8 7 0.000000558 0.000000586 0.000000877 9 7 0.000000041 0.000000027 0.000001078 10 7 0.000002206 0.000000463 0.000001154 11 6 -0.000000554 -0.000001138 -0.000001677 12 6 -0.000003471 -0.000001012 -0.000002056 13 6 0.000001481 0.000000431 -0.000001637 14 6 0.000000016 -0.000001594 0.000000458 15 6 -0.000002142 0.000002672 -0.000002530 16 6 -0.000000809 -0.000000586 0.000000647 17 6 -0.000000786 -0.000000687 0.000000397 18 6 -0.000001250 0.000001517 0.000000079 19 6 0.000000417 0.000000162 0.000000408 20 6 -0.000001675 -0.000001238 0.000001027 21 6 0.000000003 0.000000425 0.000002101 22 6 0.000000546 -0.000000442 -0.000002381 23 6 -0.000000146 -0.000000223 0.000001516 24 6 0.000001356 0.000000365 -0.000002028 25 6 0.000000585 -0.000000603 0.000001071 26 6 0.000000919 -0.000000243 0.000001180 27 6 0.000001604 -0.000001041 0.000000228 28 6 0.000001352 0.000000881 0.000001314 29 6 0.000001810 0.000000393 -0.000000455 30 6 0.000000973 0.000001481 0.000001013 31 6 0.000002660 -0.000000424 -0.000001050 32 1 -0.000001549 -0.000000244 -0.000000466 33 1 -0.000001048 -0.000000197 -0.000000819 34 1 -0.000000658 0.000000556 0.000000120 35 1 -0.000000416 0.000000390 0.000000563 36 1 0.000000254 -0.000000533 -0.000000464 37 1 0.000000411 0.000000302 0.000000048 38 1 0.000000792 0.000000490 0.000000330 39 1 0.000001574 0.000000259 0.000000182 40 1 0.000001841 0.000000079 0.000000283 41 1 0.000001118 -0.000000100 0.000000413 42 1 -0.000000729 -0.000000830 -0.000000595 43 1 -0.000001239 -0.000000085 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003471 RMS 0.000001087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002054 RMS 0.000000401 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= -4.42D-10 DEPred=-1.06D-09 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.13D-03 DXMaxT set to 1.30D-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 --- 0.00046 0.00320 0.00490 0.00655 0.01156 Eigenvalues --- 0.01174 0.01502 0.01535 0.01684 0.01785 Eigenvalues --- 0.01810 0.01854 0.01933 0.02021 0.02064 Eigenvalues --- 0.02065 0.02118 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02177 0.02200 0.02206 0.02224 Eigenvalues --- 0.02292 0.02308 0.02386 0.02469 0.02491 Eigenvalues --- 0.02523 0.03271 0.03801 0.04779 0.05058 Eigenvalues --- 0.05514 0.06234 0.06602 0.06926 0.07270 Eigenvalues --- 0.07684 0.08443 0.09454 0.11356 0.12823 Eigenvalues --- 0.14778 0.15753 0.15861 0.15928 0.15986 Eigenvalues --- 0.16002 0.16005 0.16014 0.16019 0.16101 Eigenvalues --- 0.16232 0.16668 0.19282 0.20673 0.22046 Eigenvalues --- 0.22462 0.22986 0.23250 0.23654 0.23822 Eigenvalues --- 0.23896 0.23955 0.24286 0.24869 0.25034 Eigenvalues --- 0.25100 0.25144 0.25555 0.25846 0.26655 Eigenvalues --- 0.27499 0.28056 0.32133 0.32852 0.34258 Eigenvalues --- 0.34458 0.34765 0.34966 0.35217 0.35315 Eigenvalues --- 0.35354 0.35374 0.35446 0.35527 0.35768 Eigenvalues --- 0.35850 0.35894 0.36506 0.37297 0.39797 Eigenvalues --- 0.39890 0.40898 0.41347 0.41750 0.42370 Eigenvalues --- 0.43162 0.44374 0.45169 0.45521 0.46432 Eigenvalues --- 0.46545 0.46604 0.46943 0.47544 0.48932 Eigenvalues --- 0.49115 0.50755 0.51527 0.52057 0.52145 Eigenvalues --- 0.53503 0.54211 0.55000 0.56495 0.58468 Eigenvalues --- 0.60133 0.65447 1.26902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.46456440D-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: 0.86039 0.13961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 0.00000 -0.00000 -0.00000 3.34980 R2 3.18283 0.00000 -0.00000 0.00000 0.00000 3.18283 R3 2.54781 0.00000 -0.00000 0.00000 0.00000 2.54781 R4 2.59634 0.00000 0.00000 -0.00000 -0.00000 2.59633 R5 1.82744 -0.00000 -0.00000 0.00000 0.00000 1.82744 R6 2.66125 0.00000 0.00000 -0.00001 -0.00000 2.66125 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49610 -0.00000 0.00000 -0.00000 -0.00000 2.49610 R9 2.55571 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R10 2.49608 0.00000 -0.00000 0.00000 0.00000 2.49608 R11 2.54550 0.00000 -0.00000 0.00000 0.00000 2.54551 R12 2.72463 -0.00000 0.00000 -0.00000 -0.00000 2.72463 R13 2.53684 0.00000 -0.00000 0.00000 0.00000 2.53684 R14 2.52839 -0.00000 0.00000 -0.00000 -0.00000 2.52839 R15 2.19732 0.00000 0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92945 0.00000 0.00000 0.00000 0.00000 2.92945 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05567 R20 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R21 2.95655 0.00000 -0.00000 0.00001 0.00001 2.95656 R22 2.79433 0.00000 0.00000 0.00000 0.00000 2.79433 R23 2.64313 -0.00000 -0.00000 0.00000 0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 -0.00000 0.00000 0.00000 0.00000 2.62176 R26 2.04756 -0.00000 -0.00000 -0.00000 -0.00000 2.04756 R27 2.63906 0.00000 -0.00000 0.00000 0.00000 2.63906 R28 2.61638 0.00000 0.00000 -0.00000 -0.00000 2.61638 R29 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R30 2.58760 -0.00000 -0.00000 0.00000 0.00000 2.58760 R31 2.61097 -0.00000 -0.00000 -0.00000 -0.00000 2.61097 R32 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R33 2.65612 -0.00000 0.00000 0.00000 0.00000 2.65613 R34 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 R35 2.78041 0.00000 -0.00000 0.00000 0.00000 2.78042 R36 2.64895 0.00000 -0.00000 0.00000 0.00000 2.64895 R37 2.65038 0.00000 -0.00000 0.00000 0.00000 2.65039 R38 2.61948 -0.00000 0.00000 -0.00000 -0.00000 2.61948 R39 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 R40 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R41 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R42 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R43 2.70213 -0.00000 -0.00000 -0.00000 -0.00000 2.70213 R44 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R45 2.04947 -0.00000 -0.00000 0.00000 0.00000 2.04947 R46 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55404 0.00000 -0.00000 0.00000 0.00000 1.55404 A2 1.90681 0.00000 -0.00000 0.00000 0.00000 1.90682 A3 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A4 1.78560 0.00000 0.00000 -0.00000 0.00000 1.78560 A5 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 0.00000 -0.00000 0.00000 0.00000 2.11293 A7 2.25423 0.00000 0.00000 -0.00000 -0.00000 2.25423 A8 1.95805 0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01055 -0.00000 -0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 0.00000 -0.00000 0.00000 0.00000 2.15137 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92550 0.00000 0.00000 -0.00000 -0.00000 1.92550 A13 2.21606 -0.00000 0.00000 -0.00000 -0.00000 2.21606 A14 2.14162 0.00000 -0.00000 0.00000 0.00000 2.14163 A15 1.95829 -0.00000 -0.00000 0.00000 0.00000 1.95829 A16 1.87855 0.00000 -0.00000 0.00001 0.00000 1.87856 A17 1.90764 0.00000 0.00000 -0.00000 -0.00000 1.90764 A18 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88442 -0.00000 0.00000 -0.00001 -0.00000 1.88442 A20 1.91346 0.00000 -0.00000 0.00000 0.00000 1.91347 A21 1.83597 0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95507 0.00000 -0.00000 0.00000 0.00000 1.95508 A23 1.95695 -0.00000 -0.00000 0.00000 0.00000 1.95695 A24 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93367 A25 1.93345 -0.00000 -0.00000 -0.00000 -0.00000 1.93345 A26 1.85070 0.00000 0.00000 0.00000 0.00000 1.85071 A27 2.09261 -0.00000 0.00000 -0.00001 -0.00000 2.09261 A28 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A29 2.06008 0.00000 -0.00000 0.00001 0.00000 2.06009 A30 2.07448 -0.00000 0.00000 -0.00000 -0.00000 2.07448 A31 2.13680 -0.00000 -0.00000 0.00000 0.00000 2.13680 A32 2.07046 0.00000 0.00000 -0.00000 -0.00000 2.07046 A33 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A34 2.08980 0.00000 0.00000 -0.00000 -0.00000 2.08980 A35 2.12824 -0.00000 -0.00000 0.00000 0.00000 2.12824 A36 2.07548 -0.00000 0.00000 -0.00000 -0.00000 2.07548 A37 2.06313 0.00000 -0.00000 0.00000 0.00000 2.06313 A38 2.14328 -0.00000 0.00000 -0.00000 -0.00000 2.14328 A39 2.07741 -0.00000 -0.00000 0.00000 0.00000 2.07742 A40 2.04826 0.00000 -0.00000 0.00000 0.00000 2.04826 A41 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A42 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A43 2.23024 -0.00000 0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 -0.00000 -0.00000 0.00000 0.00000 2.04154 A45 2.01140 0.00000 -0.00000 0.00000 0.00000 2.01140 A46 1.96679 -0.00000 -0.00000 -0.00000 -0.00000 1.96679 A47 2.19067 0.00000 -0.00000 0.00000 0.00000 2.19068 A48 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A49 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A50 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A51 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 A52 1.99569 0.00000 -0.00000 0.00000 0.00000 1.99569 A53 2.09942 0.00000 -0.00000 0.00000 -0.00000 2.09942 A54 2.18803 -0.00000 0.00000 -0.00000 -0.00000 2.18803 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08034 -0.00000 -0.00000 -0.00000 -0.00000 2.08034 A57 2.08024 -0.00000 -0.00000 -0.00000 -0.00000 2.08024 A58 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A59 2.10932 0.00000 0.00000 -0.00000 -0.00000 2.10932 A60 2.06876 -0.00000 -0.00000 0.00000 -0.00000 2.06876 A61 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A63 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A65 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A66 2.09385 -0.00000 0.00000 0.00000 0.00000 2.09385 A67 2.08854 -0.00000 -0.00000 0.00000 0.00000 2.08854 A68 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A70 2.10619 0.00000 0.00000 -0.00000 0.00000 2.10619 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A73 3.14175 -0.00000 -0.00000 0.00000 -0.00000 3.14175 A74 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D1 -0.00662 -0.00000 -0.00000 -0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 0.00000 -0.00001 -0.00000 3.08106 D3 0.00154 0.00000 0.00000 0.00000 0.00000 0.00155 D4 3.13638 0.00000 0.00001 0.00001 0.00001 3.13639 D5 -2.88432 0.00000 -0.00001 0.00002 0.00001 -2.88431 D6 -0.78231 -0.00000 -0.00001 0.00002 0.00000 -0.78231 D7 1.29609 0.00000 -0.00001 0.00002 0.00001 1.29611 D8 0.00217 0.00000 0.00000 0.00001 0.00001 0.00218 D9 3.13623 0.00000 0.00000 0.00001 0.00001 3.13623 D10 -0.00447 -0.00000 -0.00000 -0.00002 -0.00002 -0.00450 D11 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D12 -0.00375 -0.00000 -0.00000 -0.00002 -0.00003 -0.00377 D13 -3.11416 -0.00000 -0.00000 -0.00001 -0.00001 -3.11417 D14 0.00096 0.00000 0.00000 0.00001 0.00001 0.00097 D15 -3.13324 0.00000 0.00000 0.00001 0.00001 -3.13323 D16 0.00546 0.00000 0.00000 0.00003 0.00003 0.00549 D17 -3.13777 0.00000 0.00000 0.00000 0.00001 -3.13776 D18 3.11260 0.00000 0.00000 0.00002 0.00002 3.11262 D19 -0.03062 -0.00000 -0.00000 -0.00001 -0.00001 -0.03063 D20 1.78201 0.00000 -0.00000 0.00001 0.00000 1.78201 D21 -0.33441 0.00000 -0.00000 0.00000 0.00000 -0.33441 D22 -2.41142 -0.00000 0.00000 -0.00000 -0.00000 -2.41142 D23 -1.32173 0.00000 0.00000 0.00002 0.00002 -1.32171 D24 2.84503 0.00000 0.00000 0.00002 0.00002 2.84505 D25 0.76802 -0.00000 0.00000 0.00001 0.00001 0.76803 D26 0.01004 0.00000 -0.00000 -0.00000 -0.00000 0.01004 D27 -3.07997 0.00000 -0.00000 0.00001 0.00000 -3.07997 D28 -0.00900 -0.00000 0.00000 0.00000 0.00000 -0.00900 D29 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D30 1.14073 -0.00000 -0.00001 -0.00001 -0.00003 1.14070 D31 -0.97533 -0.00000 -0.00001 -0.00002 -0.00003 -0.97536 D32 -3.02427 -0.00000 -0.00001 -0.00001 -0.00003 -3.02430 D33 -3.05082 0.00000 -0.00001 -0.00001 -0.00002 -3.05084 D34 1.11631 0.00000 -0.00001 -0.00001 -0.00002 1.11629 D35 -0.93264 -0.00000 -0.00002 -0.00000 -0.00002 -0.93266 D36 -0.96252 -0.00000 -0.00001 -0.00001 -0.00002 -0.96255 D37 -3.07858 -0.00000 -0.00001 -0.00001 -0.00002 -3.07860 D38 1.15566 -0.00000 -0.00002 -0.00000 -0.00002 1.15564 D39 -0.04265 0.00000 -0.00001 0.00000 -0.00000 -0.04266 D40 -3.12978 0.00000 -0.00001 0.00001 -0.00000 -3.12978 D41 2.00156 0.00000 -0.00001 0.00000 -0.00000 2.00155 D42 -1.08557 0.00000 -0.00001 0.00001 -0.00000 -1.08557 D43 -2.18263 -0.00000 -0.00001 -0.00000 -0.00001 -2.18264 D44 1.01343 0.00000 -0.00001 -0.00000 -0.00001 1.01342 D45 0.11027 -0.00000 0.00002 -0.00003 -0.00001 0.11026 D46 -3.02630 -0.00000 0.00001 -0.00002 -0.00001 -3.02630 D47 -1.93498 -0.00000 0.00002 -0.00003 -0.00001 -1.93499 D48 1.21164 -0.00000 0.00002 -0.00002 -0.00001 1.21163 D49 2.24907 0.00000 0.00002 -0.00002 -0.00000 2.24906 D50 -0.88750 0.00000 0.00001 -0.00002 -0.00000 -0.88751 D51 -3.11103 0.00000 -0.00000 0.00001 0.00001 -3.11102 D52 -0.02790 0.00000 0.00000 -0.00001 -0.00000 -0.02791 D53 -0.02177 0.00000 -0.00000 0.00001 0.00001 -0.02177 D54 3.06136 -0.00000 0.00000 -0.00001 -0.00001 3.06135 D55 0.05415 0.00000 0.00000 -0.00000 0.00000 0.05415 D56 -3.12583 -0.00000 0.00000 -0.00003 -0.00002 -3.12585 D57 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03394 D58 0.06926 -0.00000 0.00000 -0.00002 -0.00002 0.06924 D59 3.13935 0.00000 -0.00000 0.00001 0.00001 3.13935 D60 -0.05359 0.00000 -0.00000 0.00001 0.00001 -0.05358 D61 0.05397 0.00000 -0.00001 0.00002 0.00002 0.05399 D62 -3.13897 0.00000 -0.00000 0.00003 0.00002 -3.13895 D63 -3.10965 -0.00000 0.00000 -0.00001 -0.00001 -3.10966 D64 0.08509 -0.00000 0.00000 -0.00002 -0.00001 0.08508 D65 0.08403 -0.00000 0.00000 -0.00002 -0.00002 0.08402 D66 -3.00441 -0.00000 0.00000 -0.00002 -0.00002 -3.00443 D67 -0.03692 -0.00000 -0.00000 0.00000 0.00000 -0.03692 D68 3.04895 0.00000 0.00000 0.00000 0.00000 3.04895 D69 3.06294 -0.00000 -0.00000 -0.00001 -0.00001 3.06294 D70 -0.03944 0.00000 -0.00000 0.00002 0.00002 -0.03942 D71 0.07826 0.00000 -0.00001 0.00001 0.00001 0.07827 D72 -3.12180 0.00000 -0.00000 0.00001 0.00001 -3.12180 D73 -3.06828 0.00000 -0.00000 0.00001 0.00001 -3.06827 D74 0.01484 0.00000 0.00000 0.00000 0.00000 0.01484 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D77 -3.13033 -0.00000 -0.00001 -0.00001 -0.00001 -3.13034 D78 0.00125 -0.00000 -0.00000 -0.00001 -0.00001 0.00124 D79 -3.08535 -0.00000 -0.00007 -0.00001 -0.00008 -3.08543 D80 0.05656 -0.00000 -0.00007 -0.00001 -0.00008 0.05648 D81 0.06681 -0.00000 -0.00007 -0.00001 -0.00008 0.06673 D82 -3.07447 -0.00000 -0.00007 -0.00001 -0.00008 -3.07455 D83 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13888 D84 0.00755 -0.00000 -0.00001 -0.00000 -0.00001 0.00754 D85 0.00239 0.00000 -0.00000 -0.00000 -0.00000 0.00239 D86 -3.13436 -0.00000 -0.00001 -0.00000 -0.00001 -3.13437 D87 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D88 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D89 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 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 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13604 0.00000 0.00001 0.00000 0.00001 3.13605 D94 -0.00403 0.00000 0.00000 0.00000 0.00000 -0.00402 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D97 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D98 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.687165D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191115 5.353114 7.722423 2 9 0 -0.345981 7.427505 1.440869 3 9 0 2.937927 10.161917 4.811278 4 8 0 2.709269 5.928205 5.037441 5 1 0 1.762736 5.737751 4.982928 6 7 0 5.190732 6.074264 1.646452 7 7 0 4.918926 8.140739 2.528095 8 7 0 4.747462 7.192011 3.476545 9 7 0 1.873053 7.725537 8.747423 10 7 0 -0.088013 9.148356 15.955410 11 6 0 5.182491 7.419823 1.453147 12 6 0 4.908930 5.970268 2.932721 13 6 0 4.402097 7.547505 4.830491 14 6 0 2.898160 7.320664 5.130209 15 6 0 2.004729 8.102921 4.111554 16 6 0 1.189329 7.401594 3.217362 17 6 0 0.433718 8.115818 2.298806 18 6 0 0.415967 9.512151 2.283258 19 6 0 1.251596 10.201928 3.145145 20 6 0 2.037181 9.495459 4.016199 21 6 0 2.545318 7.842646 6.467959 22 6 0 2.193899 7.120986 7.592555 23 6 0 1.764586 5.501284 9.345052 24 6 0 1.638407 6.847414 9.729257 25 6 0 1.270644 7.318364 11.073794 26 6 0 1.083670 6.426703 12.139122 27 6 0 0.734188 6.892975 13.396863 28 6 0 0.567049 8.268806 13.606096 29 6 0 0.753792 9.169890 12.547780 30 6 0 1.102650 8.693116 11.294945 31 6 0 0.205899 8.753807 14.901850 32 1 0 5.382433 7.883046 0.496200 33 1 0 4.813926 5.059247 3.505407 34 1 0 1.165361 6.319003 3.179429 35 1 0 -0.295346 10.011116 1.624971 36 1 0 2.555545 8.920415 6.594158 37 1 0 1.616527 4.618289 9.952089 38 1 0 1.213087 5.359016 12.000034 39 1 0 0.591605 6.198216 14.217111 40 1 0 0.624349 10.233989 12.712539 41 1 0 1.248290 9.382057 10.470675 42 1 0 4.657161 8.595576 4.971279 43 1 0 4.980535 6.932508 5.524080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085046 0.000000 3 F 5.670721 5.442492 0.000000 4 O 2.794341 4.951543 4.245909 0.000000 5 H 2.799337 4.455125 4.580805 0.967041 0.000000 6 N 6.814337 5.703395 5.639163 4.204498 4.795464 7 N 6.495602 5.423100 3.636268 4.009328 4.664985 8 N 5.286202 5.490227 3.725086 2.861439 3.645908 9 N 2.603877 7.641902 4.750067 4.206378 4.258507 10 N 9.347746 14.618474 11.592035 11.721612 11.638421 11 C 7.247305 5.528490 4.882027 4.603142 5.194559 12 C 5.541538 5.653605 4.998375 3.044688 3.762439 13 C 4.250537 5.835081 2.996550 2.351728 3.203852 14 C 3.330276 4.913969 2.859373 1.408271 1.953584 15 C 4.542527 3.621406 2.366418 2.466381 2.532169 16 C 5.049299 2.348143 3.635594 2.791734 2.492868 17 C 6.335346 1.348243 4.095131 4.178984 3.824396 18 C 7.073419 2.374012 3.629513 5.068474 4.831987 19 C 6.733882 3.626877 2.370930 4.895947 4.854646 20 C 5.560469 4.072864 1.373921 3.770933 3.889763 21 C 2.810145 5.814085 2.877107 2.395484 2.692273 22 C 1.772638 6.662445 4.187641 2.866520 2.984860 23 C 1.684282 8.404816 6.607067 4.430598 4.368529 24 C 2.562382 8.542346 6.071343 4.899472 4.875905 25 C 3.992639 9.768246 7.077057 6.359225 6.311825 26 C 4.678275 10.839655 8.431334 7.302393 7.221281 27 C 6.057481 12.016583 9.447471 8.643590 8.554925 28 C 6.764352 12.228416 9.303427 9.137251 9.066142 29 C 6.318050 11.296410 8.099878 8.410565 8.368066 30 C 5.010317 10.040075 6.896633 7.027254 7.000818 31 C 8.188405 13.537417 10.548289 10.562076 10.483575 32 H 8.294779 5.823628 5.457908 5.620505 6.151034 33 H 4.974808 6.041159 5.591235 2.744412 3.457339 34 H 4.756460 2.556466 4.535737 2.447159 1.986786 35 H 8.065878 2.590657 4.541954 6.110877 5.811473 36 H 3.759180 6.099509 2.205947 3.376436 3.654307 37 H 2.416926 9.175184 7.675014 5.202281 5.095796 38 H 4.387998 10.872226 8.815959 7.144245 7.048782 39 H 6.741929 12.869444 10.473101 9.424635 9.319534 40 H 7.153947 11.656262 8.233333 9.043992 9.014376 41 H 4.967312 9.375466 5.957501 6.601786 6.607646 42 H 4.915663 6.233748 2.331264 3.303563 4.067554 43 H 3.886910 6.729740 3.887083 2.530631 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352420 0.000000 9 N 8.009837 6.937562 6.027357 0.000000 10 N 15.558325 14.365845 13.525205 7.604293 0.000000 11 C 1.359398 1.320871 2.082135 8.015753 15.526804 12 C 1.320877 2.207887 1.347024 6.790307 14.305946 13 C 3.595899 2.433118 1.441812 4.665845 12.103208 14 C 4.352696 3.395146 2.484165 3.781402 11.377287 15 C 4.510299 3.316824 2.958983 4.653068 12.072673 16 C 4.498977 3.864107 3.573711 5.581576 12.920551 17 C 5.217537 4.491135 4.566057 6.618812 13.705516 18 C 5.918021 4.713530 5.056563 6.862982 13.686273 19 C 5.899194 4.251889 4.624987 6.156642 12.923136 20 C 5.221606 3.514851 3.597599 5.054111 12.131846 21 C 5.776878 4.609273 3.771117 2.379414 9.932323 22 C 6.740384 5.840755 4.844302 1.342440 8.902511 23 C 8.446018 7.961626 6.796726 2.305694 7.773680 24 C 8.862761 8.018181 6.991522 1.337968 6.858559 25 C 10.285410 9.328195 8.355981 2.437353 5.387485 26 C 11.273345 10.488992 9.436594 3.716681 4.831593 27 C 12.593777 11.713200 10.705536 4.858751 3.508407 28 C 13.008749 11.902829 11.011046 5.060385 2.592680 29 C 12.169976 10.899614 10.106865 4.216826 3.510134 30 C 10.801121 9.577408 8.755875 2.831890 4.831651 31 C 14.412984 13.255123 12.393652 6.458616 1.162773 32 H 2.152096 2.099963 3.124608 8.967900 16.447309 33 H 2.151269 3.234463 2.133994 6.575451 13.991154 34 H 4.314340 4.222820 3.698901 5.786339 13.145413 35 H 6.752504 5.612716 6.066761 7.788141 14.357883 36 H 6.286858 4.767214 4.184661 2.555402 9.730025 37 H 9.158516 8.856025 7.639337 3.342456 7.711473 38 H 11.114401 10.544612 9.407526 4.076206 5.630005 39 H 13.386143 12.614761 11.559348 5.821710 3.490972 40 H 12.673337 11.249355 10.562068 4.855280 3.493174 41 H 10.215246 8.837364 8.121475 2.470624 5.650013 42 H 4.206684 2.498908 2.052408 4.771529 11.978037 43 H 3.977030 3.231027 2.077032 4.547008 11.807320 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468684 2.519144 0.000000 14 C 4.329987 3.270431 1.550198 0.000000 15 C 4.199038 3.791074 2.563734 1.564546 0.000000 16 C 4.365561 3.995641 3.597965 2.566249 1.398683 17 C 4.873438 5.003276 4.741354 3.837003 2.398812 18 C 5.271306 5.757904 5.122252 4.366810 2.802278 19 C 5.104400 5.597157 4.451068 3.866954 2.430429 20 C 4.557463 4.674168 3.170240 2.590760 1.396176 21 C 5.681707 4.646544 2.493198 1.478694 2.431589 22 C 6.834713 5.514489 3.561889 2.568852 3.621788 23 C 8.811641 7.157152 5.614690 4.728640 5.849418 24 C 9.021207 7.593327 5.667982 4.791888 5.767936 25 C 10.386033 9.018401 6.988371 6.162387 7.044658 26 C 11.488110 9.979918 8.104581 7.294957 8.252267 27 C 12.756069 11.303898 9.341557 8.555890 9.449614 28 C 13.027557 11.749729 9.604120 8.841590 9.604206 29 C 12.073400 10.952265 8.689006 7.939667 8.594951 30 C 10.729742 9.582716 7.347649 6.565931 7.263827 31 C 14.401861 13.157760 10.977045 10.236559 10.958556 32 H 1.081804 3.133618 4.456425 5.287904 4.952577 33 H 3.149592 1.080256 2.849013 3.379963 4.186043 34 H 4.508789 3.767863 3.835581 2.794899 2.180770 35 H 6.062261 6.717377 6.197637 5.451944 3.887755 36 H 5.965116 5.258128 2.899165 2.195389 2.671145 37 H 9.633104 7.870152 6.524605 5.674147 6.812137 38 H 11.455999 9.810660 8.146264 7.340438 8.389507 39 H 13.619373 12.084234 10.220033 9.442027 10.380130 40 H 12.468765 11.497034 9.144138 8.435011 8.967935 41 H 10.032153 9.047725 6.717421 5.957515 6.530452 42 H 3.746414 3.333369 1.087811 2.178244 2.831472 43 H 4.104967 2.765171 1.092647 2.154550 3.495786 16 17 18 19 20 16 C 0.000000 17 C 1.387375 0.000000 18 C 2.434151 1.396532 0.000000 19 C 2.801957 2.395218 1.384528 0.000000 20 C 2.396094 2.724692 2.373120 1.369298 0.000000 21 C 3.549593 4.681380 4.983282 4.275630 3.000186 22 C 4.497801 5.666719 6.088296 5.491775 4.295696 23 C 6.441326 7.632600 8.232543 7.797311 6.665164 24 C 6.550845 7.633593 8.002380 7.399522 6.309532 25 C 7.857294 8.850808 9.100368 8.436752 7.425427 26 C 8.975487 10.005367 10.349100 9.755621 8.735464 27 C 10.202356 11.169266 11.422502 10.784924 9.821790 28 C 10.443423 11.309111 11.391901 10.660068 9.779166 29 C 9.506485 10.308006 10.275781 9.472194 8.633710 30 C 8.180641 9.039428 9.074847 8.289628 7.382225 31 C 11.803511 12.621239 12.643104 11.891621 11.063500 32 H 5.021817 5.271941 5.523889 5.427517 5.116736 33 H 4.325189 5.475832 6.376837 6.266351 5.258441 34 H 1.083521 2.130574 3.400134 3.884034 3.398549 35 H 3.398466 2.139565 1.090079 2.177239 3.380023 36 H 3.946658 4.857939 4.848897 3.903619 2.691699 37 H 7.299714 8.497323 9.176176 8.811622 7.694058 38 H 9.017096 10.115394 10.597154 10.092786 9.029447 39 H 11.081510 12.072619 12.386681 11.792104 10.817583 40 H 9.924719 10.628680 10.456308 9.587987 8.841258 41 H 7.519059 8.309412 8.230643 7.371267 6.503496 42 H 4.065425 5.020932 5.104243 4.184854 2.930232 43 H 4.462536 5.698786 6.163827 5.500311 4.183988 21 22 23 24 25 21 C 0.000000 22 C 1.381668 0.000000 23 C 3.790671 2.424663 0.000000 24 C 3.528320 2.224615 1.405561 0.000000 25 C 4.807638 3.606991 2.556229 1.471333 0.000000 26 C 6.025231 4.731375 3.021072 2.508421 1.401764 27 C 7.224388 5.989385 4.406325 3.777700 2.421856 28 C 7.419445 6.334573 5.220132 4.265916 2.794806 29 C 6.475753 5.552133 4.973716 3.757727 2.422380 30 C 5.109245 4.167746 3.798425 2.478917 1.402524 31 C 8.799638 7.748810 6.624683 5.695799 4.224712 32 H 6.611562 7.817016 9.852095 10.016966 11.362710 33 H 4.655170 5.274475 6.602675 7.212335 8.656728 34 H 3.878170 4.601820 6.248411 6.588114 7.958066 35 H 6.018817 7.082460 9.175051 8.912231 9.949045 36 H 1.085180 2.089385 4.459091 3.868763 4.927949 37 H 4.837178 3.487728 1.081709 2.240341 2.944191 38 H 6.208632 4.846896 2.715386 2.748209 2.168012 39 H 8.159075 6.877761 5.059502 4.653824 3.405329 40 H 6.957257 6.194233 5.919342 4.625708 3.406472 41 H 4.480379 3.780237 4.073572 2.669514 2.150135 42 H 2.695707 3.887566 6.088639 5.899772 7.095101 43 H 2.765781 3.475551 5.195244 5.372205 6.686666 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793009 2.430159 1.402447 0.000000 30 C 2.418599 2.791833 2.410047 1.385140 0.000000 31 C 3.717333 2.450872 1.429907 2.452541 3.717205 32 H 12.496317 13.748219 13.971618 12.973854 11.644125 33 H 9.503987 10.855769 11.417581 10.730638 9.362450 34 H 8.960713 10.242622 10.624270 9.801171 8.455882 35 H 11.193617 12.221300 12.137822 11.005276 9.859001 36 H 6.255529 7.328346 7.317513 6.225285 4.925441 37 H 2.887457 4.221277 5.270621 5.310273 4.321058 38 H 1.084457 2.129202 3.385805 3.877337 3.409628 39 H 2.147644 1.084355 2.159001 3.412304 3.876177 40 H 3.877527 3.412146 2.159553 1.084531 2.147705 41 H 3.397784 3.875875 3.396216 2.145673 1.084100 42 H 8.297700 9.448758 9.560119 8.542219 7.254848 43 H 7.694166 8.945040 9.305028 8.497271 7.172212 31 32 33 34 35 31 C 0.000000 32 H 15.332237 0.000000 33 H 12.835989 4.165617 0.000000 34 H 12.010995 5.237332 3.873664 0.000000 35 H 13.345696 6.167656 7.359463 4.264001 0.000000 36 H 8.635181 6.800921 5.435925 4.512242 5.831811 37 H 6.602463 10.688991 7.209543 6.997493 10.103402 38 H 4.578162 12.493693 9.231175 8.872820 11.469932 39 H 2.673701 14.630587 11.570041 11.053245 13.186617 40 H 2.675654 13.319356 11.362297 10.319884 11.127879 41 H 4.595280 10.900840 8.939541 7.908947 9.001389 42 H 10.883705 4.589123 3.831315 4.537200 6.142382 43 H 10.679741 5.132701 2.758968 4.519882 7.246778 36 37 38 39 40 36 H 0.000000 37 H 5.537666 0.000000 38 H 6.611297 2.214841 0.000000 39 H 8.329276 4.662301 2.450699 0.000000 40 H 6.549014 6.335660 4.961817 4.307234 0.000000 41 H 4.116966 4.806039 4.304072 4.960228 2.478114 42 H 2.675079 7.062063 8.469969 10.380824 8.881165 43 H 3.313219 6.023241 7.655555 9.765792 9.030509 41 42 43 41 H 0.000000 42 H 6.517845 0.000000 43 H 6.663238 1.782121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148703 0.0583605 0.0552028 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5767701678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000055 -0.000032 0.000017 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3406. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2486 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2273 2152. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000000535 0.000000289 2 9 -0.000001216 0.000000404 0.000000892 3 9 0.000000501 0.000000596 0.000000710 4 8 -0.000002353 -0.000000778 0.000000325 5 1 0.000000537 0.000000082 -0.000000009 6 7 -0.000002922 -0.000000744 -0.000000360 7 7 0.000000178 -0.000000431 -0.000000617 8 7 -0.000002716 -0.000000060 -0.000000460 9 7 0.000000438 -0.000000080 0.000000076 10 7 0.000002199 0.000000516 0.000001298 11 6 -0.000001085 0.000000198 -0.000001105 12 6 0.000000792 -0.000001056 -0.000000976 13 6 -0.000000243 -0.000000808 -0.000000803 14 6 0.000000050 0.000000974 -0.000000225 15 6 -0.000001242 -0.000000049 -0.000000611 16 6 -0.000000712 0.000000538 0.000000306 17 6 -0.000001318 -0.000000612 -0.000000136 18 6 -0.000001088 0.000001339 0.000000899 19 6 0.000000262 0.000000115 0.000000845 20 6 -0.000001493 -0.000000537 -0.000001552 21 6 -0.000000273 -0.000000534 0.000000604 22 6 0.000000164 0.000000482 -0.000000367 23 6 0.000000073 0.000000496 0.000000155 24 6 0.000000938 -0.000000319 -0.000000510 25 6 0.000000772 -0.000000230 0.000000747 26 6 0.000001194 -0.000000263 0.000000011 27 6 0.000001422 -0.000000370 0.000000864 28 6 0.000001527 0.000000465 0.000001021 29 6 0.000001589 0.000000714 -0.000000001 30 6 0.000001203 0.000000427 0.000000470 31 6 0.000002535 -0.000000380 -0.000000925 32 1 -0.000001624 -0.000000357 -0.000000639 33 1 -0.000001156 0.000000068 -0.000000648 34 1 -0.000000923 0.000000364 0.000000596 35 1 -0.000000677 0.000000163 0.000000553 36 1 0.000000115 -0.000000060 -0.000000438 37 1 0.000000336 0.000000227 -0.000000128 38 1 0.000000819 0.000000440 0.000000386 39 1 0.000001600 0.000000264 0.000000156 40 1 0.000001829 0.000000011 0.000000299 41 1 0.000001076 0.000000027 0.000000324 42 1 -0.000000381 -0.000000695 -0.000000767 43 1 -0.000000659 -0.000000013 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002922 RMS 0.000000875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001250 RMS 0.000000270 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 24 25 DE= -1.16D-10 DEPred=-1.69D-10 R= 6.87D-01 Trust test= 6.87D-01 RLast= 1.99D-04 DXMaxT set to 1.30D-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 --- 0.00050 0.00310 0.00505 0.00637 0.01155 Eigenvalues --- 0.01175 0.01487 0.01533 0.01713 0.01730 Eigenvalues --- 0.01786 0.01812 0.01867 0.02008 0.02063 Eigenvalues --- 0.02065 0.02124 0.02127 0.02132 0.02167 Eigenvalues --- 0.02170 0.02174 0.02200 0.02206 0.02233 Eigenvalues --- 0.02292 0.02350 0.02383 0.02457 0.02488 Eigenvalues --- 0.02520 0.03618 0.04711 0.04843 0.05157 Eigenvalues --- 0.05533 0.06204 0.06607 0.06972 0.07291 Eigenvalues --- 0.07678 0.08442 0.09379 0.11335 0.12915 Eigenvalues --- 0.14759 0.15694 0.15789 0.15922 0.15987 Eigenvalues --- 0.16003 0.16005 0.16014 0.16020 0.16099 Eigenvalues --- 0.16181 0.16562 0.19055 0.20642 0.22051 Eigenvalues --- 0.22523 0.22995 0.23226 0.23668 0.23836 Eigenvalues --- 0.23891 0.23983 0.24291 0.24799 0.25029 Eigenvalues --- 0.25075 0.25144 0.25457 0.25834 0.26391 Eigenvalues --- 0.27334 0.28056 0.32027 0.32980 0.34301 Eigenvalues --- 0.34443 0.34764 0.34969 0.35219 0.35321 Eigenvalues --- 0.35358 0.35394 0.35448 0.35527 0.35765 Eigenvalues --- 0.35833 0.35916 0.36357 0.36886 0.39693 Eigenvalues --- 0.40059 0.40763 0.41267 0.41731 0.42369 Eigenvalues --- 0.43175 0.44373 0.45135 0.45538 0.46311 Eigenvalues --- 0.46478 0.46643 0.46646 0.47112 0.48604 Eigenvalues --- 0.49058 0.50648 0.51415 0.52084 0.52135 Eigenvalues --- 0.53484 0.54117 0.54702 0.56050 0.57506 Eigenvalues --- 0.59748 0.65791 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.95841314D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.01260231D-04 Quartic linear search produced a step of -0.24890. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 0.00000 0.00000 0.00000 3.34980 R2 3.18283 -0.00000 -0.00000 0.00000 -0.00000 3.18283 R3 2.54781 -0.00000 -0.00000 -0.00000 -0.00000 2.54781 R4 2.59633 0.00000 0.00000 0.00000 0.00000 2.59634 R5 1.82744 -0.00000 -0.00000 -0.00000 -0.00000 1.82744 R6 2.66125 0.00000 0.00000 0.00000 0.00000 2.66125 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49610 -0.00000 0.00000 -0.00000 -0.00000 2.49610 R9 2.55570 0.00000 0.00000 -0.00000 0.00000 2.55570 R10 2.49608 -0.00000 -0.00000 0.00000 -0.00000 2.49608 R11 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R12 2.72463 -0.00000 0.00000 -0.00000 -0.00000 2.72463 R13 2.53684 0.00000 -0.00000 0.00000 0.00000 2.53684 R14 2.52839 0.00000 0.00000 -0.00000 -0.00000 2.52839 R15 2.19732 0.00000 0.00000 0.00000 0.00000 2.19732 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92945 0.00000 -0.00000 0.00000 0.00000 2.92945 R19 2.05567 -0.00000 0.00000 -0.00000 -0.00000 2.05566 R20 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R21 2.95656 0.00000 -0.00000 0.00000 0.00000 2.95656 R22 2.79433 -0.00000 -0.00000 0.00000 0.00000 2.79433 R23 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 -0.00000 -0.00000 0.00000 0.00000 2.62176 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.63906 0.00000 -0.00000 0.00000 0.00000 2.63906 R28 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R29 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R30 2.58760 -0.00000 -0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R32 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R33 2.65613 -0.00000 -0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 R35 2.78042 0.00000 -0.00000 0.00000 0.00000 2.78042 R36 2.64895 0.00000 -0.00000 0.00000 0.00000 2.64895 R37 2.65039 0.00000 -0.00000 0.00000 0.00000 2.65039 R38 2.61948 0.00000 0.00000 -0.00000 0.00000 2.61948 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R41 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R42 2.65024 0.00000 -0.00000 0.00000 0.00000 2.65024 R43 2.70213 -0.00000 0.00000 -0.00000 -0.00000 2.70213 R44 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R45 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.90682 0.00000 -0.00000 0.00000 0.00000 1.90682 A3 1.78760 0.00000 -0.00000 0.00000 0.00000 1.78760 A4 1.78560 0.00000 -0.00000 0.00000 0.00000 1.78560 A5 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 0.00000 0.00000 0.00000 2.25423 A8 1.95805 -0.00000 -0.00000 -0.00000 -0.00000 1.95805 A9 2.01055 -0.00000 0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 0.00000 -0.00000 0.00000 0.00000 2.15137 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A13 2.21606 0.00000 0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 -0.00000 -0.00000 -0.00000 2.14163 A15 1.95829 0.00000 -0.00000 0.00000 0.00000 1.95829 A16 1.87856 -0.00000 -0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 0.00000 0.00000 0.00000 1.90764 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88442 -0.00000 0.00000 -0.00000 -0.00000 1.88441 A20 1.91347 -0.00000 -0.00000 0.00000 -0.00000 1.91347 A21 1.83597 0.00000 -0.00000 -0.00000 -0.00000 1.83597 A22 1.95508 0.00000 -0.00000 0.00000 0.00000 1.95508 A23 1.95695 -0.00000 -0.00000 -0.00000 -0.00000 1.95695 A24 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A26 1.85071 0.00000 -0.00000 0.00001 0.00000 1.85071 A27 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A28 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A29 2.06009 0.00000 -0.00000 0.00000 0.00000 2.06009 A30 2.07448 0.00000 0.00000 -0.00000 -0.00000 2.07448 A31 2.13680 -0.00000 -0.00000 -0.00000 -0.00000 2.13680 A32 2.07046 0.00000 0.00000 0.00000 0.00000 2.07047 A33 2.06400 -0.00000 0.00000 -0.00000 0.00000 2.06400 A34 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A35 2.12824 -0.00000 -0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A37 2.06313 -0.00000 -0.00000 0.00000 -0.00000 2.06313 A38 2.14328 0.00000 0.00000 0.00000 0.00000 2.14328 A39 2.07742 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 A40 2.04826 -0.00000 -0.00000 0.00000 -0.00000 2.04826 A41 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A42 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A43 2.23023 -0.00000 0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 A45 2.01140 0.00000 -0.00000 0.00000 0.00000 2.01140 A46 1.96679 -0.00000 0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 -0.00000 0.00000 -0.00000 2.19068 A48 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A49 1.95016 0.00000 0.00000 -0.00000 0.00000 1.95016 A50 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A51 2.23457 -0.00000 -0.00000 -0.00000 -0.00000 2.23457 A52 1.99569 0.00000 -0.00000 0.00000 0.00000 1.99570 A53 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.18803 -0.00000 0.00000 -0.00000 -0.00000 2.18802 A55 2.12261 0.00000 -0.00000 0.00000 0.00000 2.12261 A56 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A57 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A58 2.10510 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A59 2.10932 0.00000 0.00000 0.00000 0.00000 2.10932 A60 2.06876 -0.00000 0.00000 -0.00000 0.00000 2.06876 A61 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A63 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A64 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A65 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A66 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A67 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A70 2.10619 0.00000 -0.00000 0.00000 0.00000 2.10619 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 -0.00000 -0.00000 0.00000 0.00000 2.09763 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D1 -0.00663 0.00000 0.00000 -0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 0.00000 -0.00001 -0.00000 3.08106 D3 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D4 3.13639 -0.00000 -0.00000 -0.00000 -0.00000 3.13639 D5 -2.88431 0.00000 -0.00000 -0.00000 -0.00001 -2.88432 D6 -0.78231 0.00000 -0.00000 -0.00001 -0.00001 -0.78232 D7 1.29611 0.00000 -0.00000 0.00000 -0.00000 1.29610 D8 0.00218 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D9 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D10 -0.00450 0.00000 0.00001 0.00001 0.00001 -0.00449 D11 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D12 -0.00377 0.00000 0.00001 0.00000 0.00001 -0.00376 D13 -3.11417 0.00000 0.00000 0.00000 0.00000 -3.11417 D14 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 -0.00000 -0.00000 -0.00001 -3.13323 D16 0.00549 -0.00000 -0.00001 -0.00001 -0.00001 0.00548 D17 -3.13776 -0.00000 -0.00000 -0.00000 -0.00000 -3.13776 D18 3.11262 -0.00000 -0.00000 -0.00000 -0.00001 3.11262 D19 -0.03063 0.00000 0.00000 0.00000 0.00000 -0.03063 D20 1.78201 0.00000 -0.00000 0.00001 0.00000 1.78202 D21 -0.33441 0.00000 -0.00000 0.00001 0.00001 -0.33440 D22 -2.41142 0.00000 0.00000 0.00001 0.00001 -2.41142 D23 -1.32171 -0.00000 -0.00000 0.00000 -0.00000 -1.32172 D24 2.84505 -0.00000 -0.00000 0.00000 -0.00000 2.84505 D25 0.76803 -0.00000 -0.00000 0.00000 -0.00000 0.76803 D26 0.01004 -0.00000 0.00000 0.00000 0.00000 0.01004 D27 -3.07997 0.00000 -0.00000 0.00001 0.00001 -3.07997 D28 -0.00900 -0.00000 -0.00000 -0.00000 -0.00000 -0.00900 D29 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14113 D30 1.14070 0.00000 0.00001 -0.00000 0.00000 1.14070 D31 -0.97536 0.00000 0.00001 -0.00000 0.00000 -0.97535 D32 -3.02430 0.00000 0.00001 -0.00001 -0.00000 -3.02430 D33 -3.05084 0.00000 0.00001 -0.00001 0.00000 -3.05084 D34 1.11629 0.00000 0.00001 -0.00001 0.00000 1.11629 D35 -0.93266 -0.00000 0.00001 -0.00001 -0.00000 -0.93266 D36 -0.96255 0.00000 0.00001 -0.00001 -0.00000 -0.96255 D37 -3.07860 -0.00000 0.00001 -0.00001 -0.00000 -3.07861 D38 1.15564 -0.00000 0.00001 -0.00001 -0.00001 1.15563 D39 -0.04266 -0.00000 0.00000 -0.00000 -0.00000 -0.04266 D40 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D41 2.00155 0.00000 0.00000 -0.00000 -0.00000 2.00155 D42 -1.08557 0.00000 0.00000 -0.00000 -0.00000 -1.08557 D43 -2.18264 0.00000 0.00000 -0.00000 -0.00000 -2.18264 D44 1.01342 0.00000 0.00000 -0.00000 0.00000 1.01342 D45 0.11026 0.00000 0.00000 0.00001 0.00002 0.11028 D46 -3.02630 0.00000 0.00000 0.00001 0.00001 -3.02629 D47 -1.93499 0.00000 0.00000 0.00002 0.00002 -1.93497 D48 1.21163 0.00000 0.00000 0.00001 0.00002 1.21164 D49 2.24906 0.00000 0.00000 0.00002 0.00002 2.24908 D50 -0.88751 0.00000 0.00000 0.00001 0.00001 -0.88749 D51 -3.11102 0.00000 -0.00000 0.00001 0.00000 -3.11102 D52 -0.02791 0.00000 0.00000 0.00000 0.00000 -0.02790 D53 -0.02177 -0.00000 -0.00000 0.00000 0.00000 -0.02176 D54 3.06135 0.00000 0.00000 -0.00000 0.00000 3.06135 D55 0.05415 -0.00000 -0.00000 -0.00001 -0.00001 0.05414 D56 -3.12585 -0.00000 0.00001 -0.00002 -0.00001 -3.12586 D57 -3.03394 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D58 0.06924 0.00000 0.00001 -0.00001 -0.00001 0.06923 D59 3.13935 0.00000 -0.00000 0.00001 0.00000 3.13936 D60 -0.05358 0.00000 -0.00000 0.00001 0.00000 -0.05358 D61 0.05399 -0.00000 -0.00000 0.00001 0.00000 0.05399 D62 -3.13895 -0.00000 -0.00001 0.00001 0.00000 -3.13894 D63 -3.10966 -0.00000 0.00000 -0.00001 -0.00000 -3.10966 D64 0.08508 -0.00000 0.00000 -0.00001 -0.00001 0.08507 D65 0.08402 0.00000 0.00000 -0.00001 -0.00000 0.08401 D66 -3.00443 -0.00000 0.00000 -0.00001 -0.00001 -3.00444 D67 -0.03692 -0.00000 -0.00000 -0.00000 -0.00000 -0.03692 D68 3.04895 0.00000 -0.00000 0.00001 0.00000 3.04896 D69 3.06294 0.00000 0.00000 0.00000 0.00001 3.06294 D70 -0.03942 0.00000 -0.00000 0.00001 0.00001 -0.03941 D71 0.07827 0.00000 -0.00000 0.00000 -0.00000 0.07827 D72 -3.12180 0.00000 -0.00000 -0.00000 -0.00000 -3.12180 D73 -3.06827 0.00000 -0.00000 0.00000 0.00000 -3.06827 D74 0.01484 0.00000 -0.00000 -0.00000 -0.00000 0.01484 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 3.13543 0.00000 0.00000 -0.00000 -0.00000 3.13543 D77 -3.13034 0.00000 0.00000 0.00000 0.00001 -3.13034 D78 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D79 -3.08543 0.00000 0.00002 0.00003 0.00005 -3.08538 D80 0.05648 0.00000 0.00002 0.00003 0.00005 0.05653 D81 0.06673 0.00000 0.00002 0.00003 0.00005 0.06678 D82 -3.07455 0.00000 0.00002 0.00003 0.00005 -3.07449 D83 -3.13888 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D84 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D86 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D87 3.13913 -0.00000 -0.00000 0.00000 0.00000 3.13913 D88 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 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 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13605 0.00000 -0.00000 -0.00000 -0.00000 3.13605 D94 -0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00402 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 D97 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D98 -0.00208 0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14069 -0.00000 -0.00000 0.00000 0.00000 3.14069 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 -0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.920812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191108 5.353117 7.722424 2 9 0 -0.345964 7.427535 1.440837 3 9 0 2.937935 10.161919 4.811280 4 8 0 2.709236 5.928209 5.037442 5 1 0 1.762703 5.737762 4.982927 6 7 0 5.190716 6.074245 1.646463 7 7 0 4.918939 8.140722 2.528110 8 7 0 4.747452 7.191995 3.476556 9 7 0 1.873040 7.725540 8.747424 10 7 0 -0.088001 9.148342 15.955422 11 6 0 5.182496 7.419805 1.453161 12 6 0 4.908915 5.970250 2.932732 13 6 0 4.402082 7.547491 4.830499 14 6 0 2.898140 7.320667 5.130208 15 6 0 2.004725 8.102932 4.111544 16 6 0 1.189328 7.401612 3.217345 17 6 0 0.433735 8.115842 2.298778 18 6 0 0.416004 9.512176 2.283224 19 6 0 1.251632 10.201945 3.145119 20 6 0 2.037194 9.495469 4.016187 21 6 0 2.545297 7.842651 6.467957 22 6 0 2.193883 7.120990 7.592554 23 6 0 1.764588 5.501287 9.345055 24 6 0 1.638405 6.847417 9.729260 25 6 0 1.270646 7.318363 11.073800 26 6 0 1.083742 6.426704 12.139142 27 6 0 0.734263 6.892973 13.396885 28 6 0 0.567056 8.268799 13.606105 29 6 0 0.753729 9.169881 12.547774 30 6 0 1.102586 8.693109 11.294937 31 6 0 0.205909 8.753796 14.901861 32 1 0 5.382447 7.883028 0.496216 33 1 0 4.813897 5.059230 3.505416 34 1 0 1.165350 6.319021 3.179416 35 1 0 -0.295289 10.011147 1.624922 36 1 0 2.555521 8.920420 6.594152 37 1 0 1.616533 4.618294 9.952094 38 1 0 1.213215 5.359024 12.000065 39 1 0 0.591735 6.198218 14.217145 40 1 0 0.624234 10.233974 12.712523 41 1 0 1.248173 9.382047 10.470656 42 1 0 4.657155 8.595560 4.971287 43 1 0 4.980508 6.932491 5.524095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085074 0.000000 3 F 5.670721 5.442493 0.000000 4 O 2.794336 4.951545 4.245910 0.000000 5 H 2.799343 4.455133 4.580808 0.967041 0.000000 6 N 6.814321 5.703377 5.639163 4.204499 4.795466 7 N 6.495590 5.423099 3.636272 4.009332 4.664994 8 N 5.286185 5.490220 3.725089 2.861441 3.645912 9 N 2.603878 7.641923 4.750071 4.206375 4.258505 10 N 9.347744 14.618512 11.592046 11.721607 11.638419 11 C 7.247293 5.528479 4.882028 4.603145 5.194565 12 C 5.541522 5.653599 4.998379 3.044693 3.762446 13 C 4.250518 5.835078 2.996553 2.351728 3.203853 14 C 3.330274 4.913969 2.859373 1.408272 1.953586 15 C 4.542540 3.621405 2.366419 2.466382 2.532175 16 C 5.049319 2.348143 3.635595 2.791736 2.492877 17 C 6.335372 1.348243 4.095133 4.178986 3.824405 18 C 7.073447 2.374013 3.629513 5.068476 4.831997 19 C 6.733904 3.626878 2.370930 4.895949 4.854654 20 C 5.560482 4.072864 1.373922 3.770935 3.889768 21 C 2.810145 5.814090 2.877107 2.395483 2.692271 22 C 1.772639 6.662463 4.187642 2.866516 2.984860 23 C 1.684282 8.404851 6.607068 4.430593 4.368533 24 C 2.562382 8.542377 6.071345 4.899467 4.875906 25 C 3.992638 9.768281 7.077063 6.359220 6.311826 26 C 4.678274 10.839716 8.431336 7.302388 7.221290 27 C 6.057480 12.016643 9.447475 8.643586 8.554933 28 C 6.764351 12.228453 9.303436 9.137247 9.066141 29 C 6.318049 11.296422 8.099891 8.410561 8.368057 30 C 5.010317 10.040083 6.896646 7.027250 7.000807 31 C 8.188403 13.537455 10.548298 10.562071 10.483573 32 H 8.294768 5.823614 5.457908 5.620508 6.151040 33 H 4.974791 6.041153 5.591238 2.744417 3.457345 34 H 4.756476 2.556469 4.535736 2.447157 1.986792 35 H 8.065912 2.590657 4.541954 6.110879 5.811484 36 H 3.759181 6.099507 2.205945 3.376434 3.654302 37 H 2.416926 9.175223 7.675014 5.202276 5.095801 38 H 4.387998 10.872307 8.815956 7.144240 7.048801 39 H 6.741928 12.869519 10.473102 9.424630 9.319547 40 H 7.153947 11.656255 8.233350 9.043988 9.014360 41 H 4.967312 9.375447 5.957519 6.601781 6.607626 42 H 4.915646 6.233744 2.331266 3.303562 4.067554 43 H 3.886879 6.729738 3.887083 2.530631 3.474840 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352420 0.000000 9 N 8.009831 6.937560 6.027351 0.000000 10 N 15.558317 14.365843 13.525198 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526801 12 C 1.320877 2.207887 1.347024 6.790303 14.305939 13 C 3.595898 2.433117 1.441812 4.665839 12.103201 14 C 4.352695 3.395148 2.484165 3.781402 11.377288 15 C 4.510292 3.316826 2.958981 4.653079 12.072689 16 C 4.498965 3.864107 3.573706 5.581591 12.920574 17 C 5.217519 4.491132 4.566050 6.618834 13.705553 18 C 5.917998 4.713520 5.056552 6.863009 13.686321 19 C 5.899175 4.251879 4.624977 6.156667 12.923179 20 C 5.221596 3.514849 3.597596 5.054126 12.131870 21 C 5.776877 4.609275 3.771117 2.379414 9.932325 22 C 6.740377 5.840751 4.844295 1.342440 8.902511 23 C 8.446002 7.961613 6.796708 2.305694 7.773677 24 C 8.862749 8.018173 6.991510 1.337967 6.858559 25 C 10.285400 9.328189 8.355971 2.437354 5.387484 26 C 11.273322 10.488971 9.436569 3.716681 4.831592 27 C 12.593757 11.713183 10.705513 4.858752 3.508407 28 C 13.008741 11.902825 11.011039 5.060386 2.592679 29 C 12.169979 10.899624 10.106871 4.216828 3.510134 30 C 10.801126 9.577418 8.755883 2.831893 4.831651 31 C 14.412975 13.255120 12.393644 6.458616 1.162773 32 H 2.152097 2.099962 3.124608 8.967897 16.447306 33 H 2.151268 3.234463 2.133994 6.575446 13.991143 34 H 4.314329 4.222822 3.698896 5.786349 13.145428 35 H 6.752474 5.612701 6.066746 7.788176 14.357947 36 H 6.286859 4.767218 4.184665 2.555406 9.730032 37 H 9.158498 8.856010 7.639318 3.342455 7.711467 38 H 11.114366 10.544579 9.407487 4.076204 5.630004 39 H 13.386114 12.614735 11.559317 5.821710 3.490971 40 H 12.673350 11.249376 10.562086 4.855283 3.493175 41 H 10.215262 8.837389 8.121497 2.470628 5.650012 42 H 4.206682 2.498904 2.052406 4.771524 11.978034 43 H 3.977034 3.231027 2.077034 4.546992 11.807302 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519144 0.000000 14 C 4.329987 3.270434 1.550198 0.000000 15 C 4.199034 3.791075 2.563734 1.564546 0.000000 16 C 4.365554 3.995639 3.597962 2.566249 1.398683 17 C 4.873425 5.003269 4.741351 3.837003 2.398811 18 C 5.271286 5.757894 5.122247 4.366809 2.802277 19 C 5.104382 5.597148 4.451064 3.866954 2.430429 20 C 4.557456 4.674166 3.170239 2.590759 1.396176 21 C 5.681707 4.646546 2.493198 1.478695 2.431593 22 C 6.834708 5.514484 3.561880 2.568851 3.621798 23 C 8.811628 7.157136 5.614671 4.728638 5.849432 24 C 9.021198 7.593316 5.667968 4.791887 5.767949 25 C 10.386026 9.018391 6.988361 6.162388 7.044673 26 C 11.488090 9.979894 8.104554 7.294955 8.252289 27 C 12.756052 11.303876 9.341533 8.555889 9.449636 28 C 13.027552 11.749721 9.604111 8.841591 9.604223 29 C 12.073408 10.952271 8.689013 7.939671 8.594961 30 C 10.729750 9.582723 7.347658 6.565935 7.263836 31 C 14.401856 13.157751 10.977037 10.236560 10.958572 32 H 1.081804 3.133618 4.456424 5.287903 4.952571 33 H 3.149592 1.080256 2.849013 3.379966 4.186043 34 H 4.508785 3.767860 3.835576 2.794896 2.180768 35 H 6.062234 6.717362 6.197630 5.451945 3.887755 36 H 5.965118 5.258133 2.899171 2.195389 2.671144 37 H 9.633089 7.870133 6.524584 5.674145 6.812152 38 H 11.455967 9.810622 8.146221 7.340432 8.389534 39 H 13.619348 12.084204 10.219999 9.442024 10.380156 40 H 12.468782 11.497049 9.144158 8.435017 8.967940 41 H 10.032173 9.047745 6.717448 5.957522 6.530453 42 H 3.746411 3.333368 1.087811 2.178243 2.831471 43 H 4.104969 2.765175 1.092647 2.154550 3.495786 16 17 18 19 20 16 C 0.000000 17 C 1.387375 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395220 1.384529 0.000000 20 C 2.396094 2.724692 2.373119 1.369297 0.000000 21 C 3.549598 4.681386 4.983291 4.275639 3.000192 22 C 4.497814 5.666737 6.088317 5.491794 4.295707 23 C 6.441349 7.632632 8.232579 7.797340 6.665181 24 C 6.550865 7.633622 8.002415 7.399552 6.309549 25 C 7.857316 8.850841 9.100409 8.436787 7.425448 26 C 8.975525 10.005421 10.349160 9.755669 8.735490 27 C 10.202393 11.169319 11.422563 10.784974 9.821817 28 C 10.443446 11.309147 11.391946 10.660109 9.779189 29 C 9.506494 10.308021 10.275807 9.472222 8.633728 30 C 8.180647 9.039440 9.074869 8.289653 7.382241 31 C 11.803534 12.621274 12.643151 11.891663 11.063524 32 H 5.021808 5.271925 5.523864 5.427495 5.116726 33 H 4.325186 5.475826 6.376828 6.266344 5.258439 34 H 1.083521 2.130575 3.400135 3.884035 3.398547 35 H 3.398466 2.139565 1.090079 2.177239 3.380022 36 H 3.946655 4.857938 4.848898 3.903622 2.691700 37 H 7.299740 8.497358 9.176214 8.811652 7.694074 38 H 9.017145 10.115463 10.597226 10.092840 9.029475 39 H 11.081555 12.072684 12.386753 11.792160 10.817613 40 H 9.924717 10.628681 10.456320 9.588007 8.841273 41 H 7.519049 8.309402 8.230642 7.371277 6.503505 42 H 4.065421 5.020927 5.104236 4.184848 2.930230 43 H 4.462535 5.698784 6.163823 5.500307 4.183986 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790670 2.424663 0.000000 24 C 3.528320 2.224615 1.405561 0.000000 25 C 4.807639 3.606992 2.556228 1.471334 0.000000 26 C 6.025229 4.731375 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475757 5.552135 4.973714 3.757727 2.422380 30 C 5.109250 4.167749 3.798423 2.478917 1.402524 31 C 8.799639 7.748810 6.624680 5.695799 4.224711 32 H 6.611561 7.817011 9.852083 10.016958 11.362703 33 H 4.655172 5.274469 6.602657 7.212322 8.656716 34 H 3.878170 4.601828 6.248430 6.588128 7.958081 35 H 6.018828 7.082487 9.175096 8.912276 9.949097 36 H 1.085180 2.089387 4.459093 3.868765 4.927954 37 H 4.837178 3.487729 1.081709 2.240340 2.944187 38 H 6.208628 4.846894 2.715387 2.748209 2.168012 39 H 8.159073 6.877761 5.059502 4.653825 3.405329 40 H 6.957263 6.194235 5.919339 4.625708 3.406472 41 H 4.480387 3.780240 4.073569 2.669513 2.150135 42 H 2.695707 3.887557 6.088621 5.899759 7.095092 43 H 2.765777 3.475534 5.195212 5.372179 6.686643 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793010 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496298 13.748203 13.971614 12.973861 11.644133 33 H 9.503960 10.855744 11.417570 10.730641 9.362454 34 H 8.960744 10.242652 10.624285 9.801172 8.455881 35 H 11.193694 12.221378 12.137881 11.005311 9.859030 36 H 6.255531 7.328348 7.317519 6.225295 4.925452 37 H 2.887455 4.221274 5.270615 5.310267 4.321052 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877527 3.412147 2.159554 1.084530 2.147705 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297672 9.448734 9.560113 8.542232 7.254863 43 H 7.694119 8.944998 9.305007 8.497273 7.172216 31 32 33 34 35 31 C 0.000000 32 H 15.332233 0.000000 33 H 12.835977 4.165617 0.000000 34 H 12.011010 5.237327 3.873660 0.000000 35 H 13.345757 6.167622 7.359451 4.264002 0.000000 36 H 8.635187 6.800921 5.435930 4.512236 5.831814 37 H 6.602456 10.688977 7.209522 6.997514 10.103451 38 H 4.578161 12.493663 9.231134 8.872865 11.470023 39 H 2.673701 14.630564 11.570007 11.053283 13.186710 40 H 2.675654 13.319373 11.362309 10.319874 11.127897 41 H 4.595279 10.900859 8.939558 7.908929 9.001392 42 H 10.883700 4.589119 3.831315 4.537194 6.142373 43 H 10.679721 5.132703 2.758972 4.519878 7.246772 36 37 38 39 40 36 H 0.000000 37 H 5.537667 0.000000 38 H 6.611295 2.214844 0.000000 39 H 8.329277 4.662299 2.450699 0.000000 40 H 6.549027 6.335653 4.961818 4.307235 0.000000 41 H 4.116982 4.806032 4.304071 4.960228 2.478114 42 H 2.675087 7.062044 8.469923 10.380789 8.881193 43 H 3.313223 6.023206 7.655487 9.765736 9.030527 41 42 43 41 H 0.000000 42 H 6.517881 0.000000 43 H 6.663267 1.782120 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148711 0.0583604 0.0552027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763692257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000050 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2428 2274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2848 1376. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000223 -0.000000169 0.000000248 2 9 -0.000001289 0.000000369 0.000000651 3 9 0.000000035 0.000000079 0.000000263 4 8 -0.000001366 -0.000000516 0.000000005 5 1 -0.000000178 0.000000133 0.000000027 6 7 -0.000001527 -0.000000636 -0.000000620 7 7 -0.000000937 -0.000000452 -0.000000731 8 7 -0.000001008 -0.000000388 -0.000000453 9 7 0.000000565 -0.000000006 0.000000001 10 7 0.000002346 0.000000357 0.000000865 11 6 -0.000001284 -0.000000079 -0.000000772 12 6 -0.000001187 -0.000000501 -0.000001022 13 6 -0.000000464 -0.000000469 -0.000000680 14 6 -0.000000433 0.000000474 -0.000000139 15 6 -0.000000668 -0.000000145 -0.000000162 16 6 -0.000000747 0.000000445 0.000000304 17 6 -0.000001198 0.000000059 0.000000127 18 6 -0.000000934 0.000000613 0.000000634 19 6 -0.000000282 0.000000231 0.000000599 20 6 -0.000000566 -0.000000166 -0.000000747 21 6 -0.000000139 -0.000000308 0.000000061 22 6 0.000000062 0.000000109 0.000000014 23 6 0.000000283 0.000000332 -0.000000201 24 6 0.000000602 -0.000000136 0.000000099 25 6 0.000000908 0.000000009 0.000000382 26 6 0.000001182 -0.000000051 -0.000000026 27 6 0.000001368 0.000000061 0.000000644 28 6 0.000001685 0.000000201 0.000000591 29 6 0.000001595 0.000000445 0.000000303 30 6 0.000001238 0.000000094 0.000000264 31 6 0.000002238 -0.000000016 -0.000000043 32 1 -0.000001526 -0.000000415 -0.000000736 33 1 -0.000001209 -0.000000190 -0.000000577 34 1 -0.000001086 0.000000230 0.000000471 35 1 -0.000000863 0.000000295 0.000000594 36 1 0.000000096 0.000000020 -0.000000191 37 1 0.000000304 0.000000072 0.000000002 38 1 0.000000857 0.000000214 0.000000288 39 1 0.000001564 0.000000204 0.000000262 40 1 0.000001836 0.000000090 0.000000364 41 1 0.000001129 0.000000091 0.000000278 42 1 -0.000000302 -0.000000354 -0.000000570 43 1 -0.000000477 -0.000000229 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000107 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 24 26 DE= -6.37D-10 DEPred=-5.92D-11 R= 1.08D+01 Trust test= 1.08D+01 RLast= 1.17D-04 DXMaxT set to 1.30D-01 ITU= 0 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 --- 0.00045 0.00318 0.00497 0.00703 0.01130 Eigenvalues --- 0.01170 0.01456 0.01527 0.01704 0.01762 Eigenvalues --- 0.01787 0.01812 0.01882 0.02018 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02147 0.02162 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02241 Eigenvalues --- 0.02295 0.02354 0.02389 0.02456 0.02491 Eigenvalues --- 0.02519 0.03574 0.04710 0.04895 0.05245 Eigenvalues --- 0.05532 0.06146 0.06613 0.07122 0.07314 Eigenvalues --- 0.07672 0.08442 0.09383 0.11631 0.12795 Eigenvalues --- 0.15066 0.15662 0.15804 0.15929 0.15987 Eigenvalues --- 0.16003 0.16005 0.16006 0.16015 0.16111 Eigenvalues --- 0.16179 0.16432 0.19089 0.20831 0.22051 Eigenvalues --- 0.22530 0.22994 0.23266 0.23667 0.23837 Eigenvalues --- 0.23884 0.23973 0.24263 0.24765 0.24975 Eigenvalues --- 0.25130 0.25172 0.25364 0.25817 0.26186 Eigenvalues --- 0.27339 0.28085 0.32027 0.32920 0.34343 Eigenvalues --- 0.34446 0.34770 0.34973 0.35212 0.35319 Eigenvalues --- 0.35359 0.35405 0.35448 0.35529 0.35767 Eigenvalues --- 0.35809 0.35902 0.36211 0.36756 0.39639 Eigenvalues --- 0.40149 0.40361 0.41152 0.41733 0.42374 Eigenvalues --- 0.43108 0.44188 0.44790 0.45561 0.45679 Eigenvalues --- 0.46463 0.46527 0.46683 0.47031 0.48616 Eigenvalues --- 0.49072 0.50611 0.51334 0.51893 0.52130 Eigenvalues --- 0.53560 0.54022 0.54406 0.55720 0.57084 Eigenvalues --- 0.59769 0.65643 1.26521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.01630027D-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: 0.68574 0.31426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 -0.00000 0.00000 0.00000 3.34980 R2 3.18283 -0.00000 0.00000 -0.00000 -0.00000 3.18283 R3 2.54781 -0.00000 0.00000 -0.00000 -0.00000 2.54781 R4 2.59634 0.00000 -0.00000 0.00000 0.00000 2.59634 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.66125 0.00000 -0.00000 0.00000 0.00000 2.66125 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49610 -0.00000 0.00000 -0.00000 -0.00000 2.49610 R9 2.55570 0.00000 -0.00000 0.00000 0.00000 2.55570 R10 2.49608 -0.00000 0.00000 -0.00000 -0.00000 2.49608 R11 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R12 2.72463 0.00000 0.00000 -0.00000 -0.00000 2.72463 R13 2.53684 -0.00000 -0.00000 0.00000 -0.00000 2.53684 R14 2.52839 0.00000 0.00000 -0.00000 -0.00000 2.52839 R15 2.19732 0.00000 -0.00000 0.00000 0.00000 2.19732 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92945 -0.00000 -0.00000 0.00000 -0.00000 2.92945 R19 2.05566 0.00000 0.00000 -0.00000 -0.00000 2.05566 R20 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R21 2.95656 -0.00000 -0.00000 -0.00000 -0.00000 2.95656 R22 2.79433 -0.00000 -0.00000 0.00000 0.00000 2.79433 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 0.00000 2.63839 R25 2.62176 -0.00000 -0.00000 0.00000 0.00000 2.62176 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.63906 0.00000 -0.00000 0.00000 0.00000 2.63907 R28 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R29 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R32 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R33 2.65612 -0.00000 0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 R35 2.78042 0.00000 -0.00000 0.00000 0.00000 2.78042 R36 2.64895 -0.00000 -0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 0.00000 -0.00000 0.00000 0.00000 2.65039 R38 2.61948 0.00000 -0.00000 0.00000 0.00000 2.61948 R39 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R40 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R41 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R42 2.65024 0.00000 -0.00000 0.00000 0.00000 2.65024 R43 2.70213 -0.00000 0.00000 -0.00000 -0.00000 2.70213 R44 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R45 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 A1 1.55404 -0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.90682 0.00000 -0.00000 0.00000 0.00000 1.90682 A3 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A4 1.78560 0.00000 -0.00000 0.00000 -0.00000 1.78560 A5 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 -0.00000 0.00000 0.00000 2.25423 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01055 -0.00000 0.00000 -0.00000 0.00000 2.01055 A10 2.15137 0.00000 -0.00000 0.00000 0.00000 2.15137 A11 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 0.00000 -0.00000 -0.00000 2.14163 A15 1.95829 -0.00000 -0.00000 -0.00000 -0.00000 1.95829 A16 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 -0.00000 0.00000 0.00000 1.90764 A18 1.92137 0.00000 0.00000 -0.00000 0.00000 1.92137 A19 1.88441 -0.00000 0.00000 -0.00000 -0.00000 1.88441 A20 1.91347 -0.00000 0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 0.00000 0.00000 -0.00000 -0.00000 1.83597 A22 1.95508 0.00000 -0.00000 0.00000 0.00000 1.95508 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95695 A24 1.93367 -0.00000 0.00000 -0.00000 0.00000 1.93367 A25 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A26 1.85071 0.00000 -0.00000 0.00000 0.00000 1.85071 A27 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A28 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A29 2.06009 0.00000 -0.00000 -0.00000 -0.00000 2.06009 A30 2.07448 0.00000 0.00000 0.00000 0.00000 2.07448 A31 2.13680 -0.00000 0.00000 -0.00000 -0.00000 2.13680 A32 2.07047 0.00000 -0.00000 0.00000 0.00000 2.07047 A33 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 A34 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A35 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 0.00000 -0.00000 0.00000 0.00000 2.07548 A37 2.06313 -0.00000 0.00000 -0.00000 -0.00000 2.06313 A38 2.14328 0.00000 -0.00000 0.00000 0.00000 2.14328 A39 2.07741 -0.00000 0.00000 -0.00000 -0.00000 2.07741 A40 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 A41 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A42 2.14683 0.00000 -0.00000 0.00000 0.00000 2.14683 A43 2.23023 -0.00000 0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 A45 2.01140 0.00000 -0.00000 0.00000 0.00000 2.01140 A46 1.96679 0.00000 0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12444 A49 1.95016 0.00000 -0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A51 2.23457 -0.00000 0.00000 -0.00000 0.00000 2.23457 A52 1.99570 -0.00000 -0.00000 -0.00000 -0.00000 1.99569 A53 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A54 2.18802 -0.00000 0.00000 -0.00000 0.00000 2.18802 A55 2.12261 0.00000 -0.00000 0.00000 0.00000 2.12261 A56 2.08034 -0.00000 0.00000 -0.00000 -0.00000 2.08034 A57 2.08024 0.00000 -0.00000 0.00000 0.00000 2.08024 A58 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A59 2.10932 0.00000 -0.00000 0.00000 0.00000 2.10932 A60 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A61 2.08942 -0.00000 0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.09475 0.00000 -0.00000 0.00000 0.00000 2.09475 A64 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A65 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A66 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A69 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A70 2.10619 0.00000 -0.00000 0.00000 0.00000 2.10619 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D1 -0.00663 0.00000 0.00000 0.00000 0.00000 -0.00663 D2 3.08106 0.00000 0.00000 0.00000 0.00000 3.08106 D3 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D4 3.13639 -0.00000 0.00000 -0.00000 0.00000 3.13639 D5 -2.88432 0.00000 0.00000 0.00000 0.00000 -2.88431 D6 -0.78232 -0.00000 0.00000 0.00000 0.00000 -0.78231 D7 1.29610 0.00000 0.00000 0.00000 0.00000 1.29611 D8 0.00217 -0.00000 0.00000 -0.00000 0.00000 0.00217 D9 3.13623 0.00000 0.00000 -0.00000 0.00000 3.13623 D10 -0.00449 0.00000 -0.00000 0.00000 0.00000 -0.00449 D11 3.13884 0.00000 -0.00000 0.00000 0.00000 3.13884 D12 -0.00376 -0.00000 -0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 -0.00000 -0.00000 0.00000 -0.00000 -3.11417 D14 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00548 D17 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D18 3.11262 0.00000 0.00000 -0.00000 0.00000 3.11262 D19 -0.03063 -0.00000 -0.00000 0.00000 0.00000 -0.03063 D20 1.78202 0.00000 -0.00000 0.00000 0.00000 1.78202 D21 -0.33440 0.00000 -0.00000 0.00000 0.00000 -0.33440 D22 -2.41142 0.00000 -0.00000 0.00000 0.00000 -2.41142 D23 -1.32172 -0.00000 0.00000 -0.00000 0.00000 -1.32171 D24 2.84505 0.00000 0.00000 0.00000 0.00000 2.84505 D25 0.76803 0.00000 0.00000 0.00000 0.00000 0.76803 D26 0.01004 -0.00000 -0.00000 -0.00000 -0.00000 0.01004 D27 -3.07997 -0.00000 -0.00000 -0.00000 -0.00000 -3.07997 D28 -0.00900 -0.00000 0.00000 -0.00000 0.00000 -0.00900 D29 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D30 1.14070 0.00000 -0.00000 0.00000 0.00000 1.14070 D31 -0.97535 0.00000 -0.00000 0.00000 0.00000 -0.97535 D32 -3.02430 -0.00000 0.00000 0.00000 0.00000 -3.02430 D33 -3.05084 0.00000 -0.00000 0.00000 0.00000 -3.05084 D34 1.11629 0.00000 -0.00000 0.00000 0.00000 1.11629 D35 -0.93266 -0.00000 0.00000 -0.00000 0.00000 -0.93266 D36 -0.96255 -0.00000 0.00000 0.00000 0.00000 -0.96255 D37 -3.07861 -0.00000 0.00000 0.00000 0.00000 -3.07860 D38 1.15563 -0.00000 0.00000 -0.00000 0.00000 1.15563 D39 -0.04266 0.00000 0.00000 0.00000 0.00000 -0.04265 D40 -3.12978 -0.00000 -0.00000 0.00000 0.00000 -3.12977 D41 2.00155 0.00000 0.00000 0.00000 0.00000 2.00155 D42 -1.08557 -0.00000 0.00000 0.00000 0.00000 -1.08557 D43 -2.18264 0.00000 0.00000 0.00000 0.00000 -2.18264 D44 1.01342 0.00000 -0.00000 0.00000 0.00000 1.01342 D45 0.11028 -0.00000 -0.00000 0.00000 -0.00000 0.11028 D46 -3.02629 -0.00000 -0.00000 0.00000 -0.00000 -3.02629 D47 -1.93497 -0.00000 -0.00001 0.00001 -0.00000 -1.93497 D48 1.21164 -0.00000 -0.00000 0.00001 0.00000 1.21164 D49 2.24908 0.00000 -0.00001 0.00000 -0.00000 2.24908 D50 -0.88749 0.00000 -0.00000 0.00000 -0.00000 -0.88749 D51 -3.11102 -0.00000 -0.00000 0.00000 -0.00000 -3.11102 D52 -0.02790 0.00000 -0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 -0.00000 -0.00000 -0.00000 -0.00000 -0.02177 D54 3.06135 0.00000 -0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 0.00000 -0.00001 -0.00000 0.05414 D56 -3.12586 0.00000 0.00000 -0.00000 0.00000 -3.12586 D57 -3.03395 -0.00000 0.00000 -0.00001 -0.00000 -3.03395 D58 0.06923 0.00000 0.00000 -0.00000 0.00000 0.06923 D59 3.13936 -0.00000 -0.00000 0.00000 0.00000 3.13936 D60 -0.05358 -0.00000 -0.00000 0.00000 -0.00000 -0.05358 D61 0.05399 -0.00000 -0.00000 -0.00000 -0.00000 0.05399 D62 -3.13894 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08507 -0.00000 0.00000 -0.00000 -0.00000 0.08507 D65 0.08401 0.00000 0.00000 -0.00000 0.00000 0.08401 D66 -3.00444 0.00000 0.00000 -0.00000 -0.00000 -3.00444 D67 -0.03692 0.00000 0.00000 -0.00000 -0.00000 -0.03692 D68 3.04896 0.00000 -0.00000 0.00000 0.00000 3.04896 D69 3.06294 0.00000 -0.00000 0.00001 0.00000 3.06295 D70 -0.03941 -0.00000 -0.00000 0.00000 -0.00000 -0.03941 D71 0.07827 -0.00000 0.00000 -0.00000 -0.00000 0.07827 D72 -3.12180 -0.00000 0.00000 -0.00000 -0.00000 -3.12180 D73 -3.06827 -0.00000 -0.00000 -0.00000 -0.00000 -3.06827 D74 0.01484 -0.00000 0.00000 -0.00000 -0.00000 0.01484 D75 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D76 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D77 -3.13034 0.00000 -0.00000 0.00000 -0.00000 -3.13034 D78 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D79 -3.08538 -0.00000 -0.00002 -0.00000 -0.00002 -3.08540 D80 0.05653 -0.00000 -0.00002 -0.00000 -0.00002 0.05651 D81 0.06678 -0.00000 -0.00002 -0.00000 -0.00002 0.06676 D82 -3.07449 -0.00000 -0.00002 -0.00000 -0.00002 -3.07451 D83 -3.13889 0.00000 0.00000 -0.00000 -0.00000 -3.13889 D84 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00754 D85 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D86 -3.13437 0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D87 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D88 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 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 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13605 -0.00000 0.00000 -0.00000 0.00000 3.13605 D94 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D97 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D98 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D99 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D104 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.929183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191110 5.353118 7.722423 2 9 0 -0.345968 7.427522 1.440842 3 9 0 2.937931 10.161918 4.811276 4 8 0 2.709242 5.928209 5.037445 5 1 0 1.762710 5.737758 4.982927 6 7 0 5.190719 6.074253 1.646462 7 7 0 4.918939 8.140729 2.528111 8 7 0 4.747453 7.192000 3.476556 9 7 0 1.873041 7.725541 8.747424 10 7 0 -0.087999 9.148341 15.955422 11 6 0 5.182497 7.419813 1.453162 12 6 0 4.908917 5.970256 2.932731 13 6 0 4.402082 7.547495 4.830499 14 6 0 2.898141 7.320668 5.130208 15 6 0 2.004724 8.102928 4.111543 16 6 0 1.189327 7.401605 3.217348 17 6 0 0.433731 8.115832 2.298780 18 6 0 0.415999 9.512166 2.283223 19 6 0 1.251628 10.201940 3.145115 20 6 0 2.037192 9.495465 4.016182 21 6 0 2.545296 7.842653 6.467957 22 6 0 2.193884 7.120992 7.592554 23 6 0 1.764589 5.501288 9.345054 24 6 0 1.638405 6.847417 9.729260 25 6 0 1.270646 7.318363 11.073800 26 6 0 1.083721 6.426703 12.139137 27 6 0 0.734242 6.892972 13.396880 28 6 0 0.567058 8.268799 13.606105 29 6 0 0.753751 9.169883 12.547779 30 6 0 1.102606 8.693111 11.294943 31 6 0 0.205911 8.753796 14.901861 32 1 0 5.382448 7.883037 0.496217 33 1 0 4.813901 5.059237 3.505415 34 1 0 1.165349 6.319014 3.179424 35 1 0 -0.295296 10.011134 1.624920 36 1 0 2.555518 8.920422 6.594150 37 1 0 1.616534 4.618294 9.952092 38 1 0 1.213177 5.359021 12.000056 39 1 0 0.591698 6.198214 14.217135 40 1 0 0.624273 10.233978 12.712532 41 1 0 1.248209 9.382051 10.470665 42 1 0 4.657153 8.595565 4.971287 43 1 0 4.980510 6.932497 5.524095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085067 0.000000 3 F 5.670721 5.442494 0.000000 4 O 2.794333 4.951545 4.245910 0.000000 5 H 2.799342 4.455131 4.580808 0.967040 0.000000 6 N 6.814323 5.703378 5.639159 4.204501 4.795464 7 N 6.495591 5.423105 3.636268 4.009335 4.664994 8 N 5.286186 5.490222 3.725085 2.861441 3.645910 9 N 2.603879 7.641921 4.750072 4.206374 4.258508 10 N 9.347744 14.618509 11.592048 11.721606 11.638422 11 C 7.247294 5.528485 4.882023 4.603147 5.194564 12 C 5.541524 5.653599 4.998374 3.044694 3.762443 13 C 4.250519 5.835079 2.996551 2.351728 3.203852 14 C 3.330274 4.913968 2.859371 1.408273 1.953586 15 C 4.542538 3.621405 2.366419 2.466383 2.532175 16 C 5.049314 2.348143 3.635595 2.791737 2.492875 17 C 6.335367 1.348243 4.095134 4.178987 3.824404 18 C 7.073443 2.374014 3.629514 5.068476 4.831996 19 C 6.733902 3.626879 2.370931 4.895950 4.854655 20 C 5.560481 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814088 2.877107 2.395483 2.692273 22 C 1.772639 6.662460 4.187642 2.866515 2.984862 23 C 1.684281 8.404843 6.607068 4.430589 4.368532 24 C 2.562382 8.542372 6.071346 4.899465 4.875907 25 C 3.992639 9.768276 7.077065 6.359219 6.311828 26 C 4.678274 10.839703 8.431339 7.302386 7.221289 27 C 6.057480 12.016631 9.447478 8.643584 8.554932 28 C 6.764351 12.228450 9.303438 9.137245 9.066143 29 C 6.318050 11.296427 8.099893 8.410560 8.368063 30 C 5.010318 10.040089 6.896647 7.027250 7.000813 31 C 8.188403 13.537451 10.548300 10.562069 10.483575 32 H 8.294769 5.823622 5.457903 5.620511 6.151040 33 H 4.974792 6.041149 5.591234 2.744416 3.457340 34 H 4.756468 2.556469 4.535736 2.447157 1.986787 35 H 8.065908 2.590657 4.541955 6.110880 5.811483 36 H 3.759182 6.099505 2.205945 3.376434 3.654304 37 H 2.416925 9.175214 7.675014 5.202272 5.095799 38 H 4.387998 10.872287 8.815960 7.144238 7.048796 39 H 6.741928 12.869502 10.473106 9.424628 9.319544 40 H 7.153947 11.656267 8.233350 9.043987 9.014368 41 H 4.967312 9.375462 5.957519 6.601781 6.607635 42 H 4.915647 6.233746 2.331264 3.303563 4.067554 43 H 3.886880 6.729738 3.887081 2.530629 3.474839 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352420 0.000000 9 N 8.009832 6.937559 6.027351 0.000000 10 N 15.558317 14.365841 13.525198 7.604293 0.000000 11 C 1.359399 1.320870 2.082135 8.015749 15.526800 12 C 1.320877 2.207888 1.347024 6.790304 14.305939 13 C 3.595898 2.433117 1.441811 4.665839 12.103200 14 C 4.352695 3.395148 2.484165 3.781402 11.377288 15 C 4.510289 3.316825 2.958979 4.653080 12.072691 16 C 4.498965 3.864111 3.573707 5.581590 12.920573 17 C 5.217518 4.491136 4.566050 6.618833 13.705552 18 C 5.917995 4.713521 5.056551 6.863009 13.686322 19 C 5.899169 4.251876 4.624973 6.156669 12.923183 20 C 5.221590 3.514845 3.597591 5.054129 12.131875 21 C 5.776878 4.609275 3.771117 2.379414 9.932324 22 C 6.740378 5.840751 4.844295 1.342440 8.902511 23 C 8.446003 7.961613 6.796709 2.305694 7.773677 24 C 8.862750 8.018173 6.991510 1.337967 6.858559 25 C 10.285401 9.328189 8.355972 2.437354 5.387483 26 C 11.273326 10.488975 9.436573 3.716682 4.831592 27 C 12.593760 11.713186 10.705517 4.858752 3.508406 28 C 13.008741 11.902824 11.011038 5.060386 2.592679 29 C 12.169977 10.899619 10.106867 4.216827 3.510134 30 C 10.801123 9.577414 8.755879 2.831892 4.831650 31 C 14.412975 13.255118 12.393643 6.458616 1.162773 32 H 2.152097 2.099962 3.124608 8.967896 16.447304 33 H 2.151269 3.234463 2.133993 6.575446 13.991143 34 H 4.314335 4.222829 3.698899 5.786344 13.145422 35 H 6.752470 5.612701 6.066744 7.788176 14.357949 36 H 6.286858 4.767217 4.184664 2.555407 9.730033 37 H 9.158499 8.856010 7.639318 3.342455 7.711468 38 H 11.114374 10.544587 9.407495 4.076206 5.630003 39 H 13.386119 12.614740 11.559323 5.821710 3.490971 40 H 12.673344 11.249368 10.562078 4.855282 3.493175 41 H 10.215257 8.837381 8.121489 2.470627 5.650012 42 H 4.206681 2.498903 2.052406 4.771523 11.978033 43 H 3.977035 3.231027 2.077035 4.546992 11.807300 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329987 3.270434 1.550198 0.000000 15 C 4.199033 3.791071 2.563733 1.564545 0.000000 16 C 4.365558 3.995637 3.597963 2.566249 1.398682 17 C 4.873427 5.003267 4.741352 3.837002 2.398811 18 C 5.271285 5.757890 5.122246 4.366808 2.802276 19 C 5.104377 5.597143 4.451062 3.866953 2.430429 20 C 4.557450 4.674160 3.170238 2.590759 1.396176 21 C 5.681707 4.646547 2.493199 1.478695 2.431594 22 C 6.834709 5.514485 3.561880 2.568851 3.621798 23 C 8.811629 7.157137 5.614671 4.728637 5.849430 24 C 9.021199 7.593317 5.667969 4.791886 5.767949 25 C 10.386027 9.018393 6.988361 6.162388 7.044674 26 C 11.488094 9.979899 8.104559 7.294955 8.252287 27 C 12.756055 11.303881 9.341537 8.555889 9.449635 28 C 13.027551 11.749722 9.604111 8.841591 9.604223 29 C 12.073404 10.952268 8.689009 7.939671 8.594964 30 C 10.729746 9.582720 7.347653 6.565935 7.263840 31 C 14.401855 13.157752 10.977037 10.236560 10.958573 32 H 1.081804 3.133618 4.456424 5.287903 4.952570 33 H 3.149592 1.080256 2.849013 3.379964 4.186039 34 H 4.508793 3.767863 3.835578 2.794895 2.180767 35 H 6.062232 6.717357 6.197630 5.451944 3.887755 36 H 5.965116 5.258133 2.899171 2.195388 2.671144 37 H 9.633090 7.870134 6.524585 5.674143 6.812149 38 H 11.455975 9.810631 8.146231 7.340434 8.389530 39 H 13.619353 12.084210 10.220006 9.442025 10.380153 40 H 12.468776 11.497044 9.144150 8.435016 8.967945 41 H 10.032166 9.047738 6.717438 5.957521 6.530460 42 H 3.746410 3.333368 1.087811 2.178243 2.831471 43 H 4.104970 2.765176 1.092646 2.154550 3.495785 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549597 4.681385 4.983290 4.275639 3.000193 22 C 4.497812 5.666735 6.088315 5.491794 4.295709 23 C 6.441344 7.632627 8.232575 7.797339 6.665181 24 C 6.550862 7.633619 8.002414 7.399553 6.309552 25 C 7.857314 8.850839 9.100408 8.436789 7.425451 26 C 8.975517 10.005412 10.349153 9.755667 8.735491 27 C 10.202386 11.169311 11.422557 10.784973 9.821819 28 C 10.443444 11.309146 11.391946 10.660112 9.779193 29 C 9.506497 10.308027 10.275814 9.472229 8.633735 30 C 8.180651 9.039446 9.074876 8.289660 7.382247 31 C 11.803532 12.621273 12.643151 11.891666 11.063528 32 H 5.021812 5.271928 5.523864 5.427490 5.116720 33 H 4.325183 5.475822 6.376823 6.266338 5.258433 34 H 1.083521 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139565 1.090079 2.177240 3.380022 36 H 3.946654 4.857937 4.848896 3.903622 2.691701 37 H 7.299733 8.497351 9.176209 8.811650 7.694074 38 H 9.017133 10.115448 10.597214 10.092835 9.029475 39 H 11.081545 12.072672 12.386743 11.792157 10.817613 40 H 9.924724 10.628691 10.456332 9.588017 8.841281 41 H 7.519059 8.309415 8.230656 7.371290 6.503514 42 H 4.065423 5.020929 5.104237 4.184847 2.930230 43 H 4.462535 5.698784 6.163822 5.500305 4.183985 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790670 2.424663 0.000000 24 C 3.528320 2.224615 1.405561 0.000000 25 C 4.807640 3.606992 2.556228 1.471334 0.000000 26 C 6.025230 4.731376 3.021072 2.508422 1.401764 27 C 7.224388 5.989386 4.406324 3.777701 2.421856 28 C 7.419447 6.334574 5.220130 4.265916 2.794805 29 C 6.475756 5.552134 4.973714 3.757727 2.422380 30 C 5.109249 4.167749 3.798424 2.478917 1.402524 31 C 8.799639 7.748810 6.624680 5.695798 4.224711 32 H 6.611561 7.817011 9.852083 10.016958 11.362703 33 H 4.655172 5.274469 6.602658 7.212323 8.656717 34 H 3.878167 4.601823 6.248420 6.588122 7.958075 35 H 6.018827 7.082485 9.175091 8.912274 9.949096 36 H 1.085180 2.089387 4.459093 3.868766 4.927956 37 H 4.837177 3.487728 1.081709 2.240340 2.944187 38 H 6.208630 4.846896 2.715388 2.748210 2.168012 39 H 8.159074 6.877761 5.059502 4.653825 3.405329 40 H 6.957262 6.194234 5.919340 4.625708 3.406472 41 H 4.480385 3.780239 4.073569 2.669513 2.150135 42 H 2.695707 3.887557 6.088622 5.899760 7.095092 43 H 2.765777 3.475534 5.195213 5.372179 6.686644 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793010 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496301 13.748205 13.971613 12.973857 11.644129 33 H 9.503965 10.855748 11.417570 10.730637 9.362451 34 H 8.960732 10.242641 10.624279 9.801171 8.455881 35 H 11.193685 12.221372 12.137882 11.005320 9.859039 36 H 6.255533 7.328351 7.317520 6.225295 4.925451 37 H 2.887455 4.221275 5.270617 5.310268 4.321053 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877527 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297678 9.448739 9.560112 8.542226 7.254856 43 H 7.694126 8.945004 9.305007 8.497266 7.172209 31 32 33 34 35 31 C 0.000000 32 H 15.332232 0.000000 33 H 12.835977 4.165617 0.000000 34 H 12.011004 5.237336 3.873660 0.000000 35 H 13.345758 6.167621 7.359445 4.264002 0.000000 36 H 8.635188 6.800919 5.435930 4.512234 5.831813 37 H 6.602457 10.688977 7.209523 6.997503 10.103445 38 H 4.578160 12.493670 9.231143 8.872848 11.470009 39 H 2.673701 14.630568 11.570014 11.053269 13.186698 40 H 2.675654 13.319366 11.362303 10.319877 11.127912 41 H 4.595279 10.900853 8.939551 7.908935 9.001409 42 H 10.883698 4.589118 3.831314 4.537197 6.142374 43 H 10.679720 5.132703 2.758973 4.519878 7.246771 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611299 2.214843 0.000000 39 H 8.329280 4.662299 2.450698 0.000000 40 H 6.549025 6.335654 4.961818 4.307235 0.000000 41 H 4.116980 4.806033 4.304072 4.960228 2.478114 42 H 2.675087 7.062044 8.469934 10.380796 8.881183 43 H 3.313223 6.023207 7.655501 9.765746 9.030515 41 42 43 41 H 0.000000 42 H 6.517869 0.000000 43 H 6.663252 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148712 0.0583604 0.0552027 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5765101584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000015 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 944 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2273 2152. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 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 -0.000000198 -0.000000021 0.000000111 2 9 -0.000001314 0.000000441 0.000000630 3 9 -0.000000069 -0.000000054 -0.000000049 4 8 -0.000000847 -0.000000087 -0.000000075 5 1 -0.000000616 0.000000122 0.000000028 6 7 -0.000001523 -0.000000441 -0.000000717 7 7 -0.000000924 -0.000000458 -0.000000736 8 7 -0.000000931 -0.000000426 -0.000000459 9 7 0.000000469 0.000000007 0.000000107 10 7 0.000002399 0.000000274 0.000000638 11 6 -0.000001298 -0.000000238 -0.000000822 12 6 -0.000001203 -0.000000405 -0.000000793 13 6 -0.000000535 -0.000000351 -0.000000600 14 6 -0.000000545 -0.000000130 0.000000050 15 6 -0.000000594 0.000000194 -0.000000122 16 6 -0.000000836 0.000000266 0.000000265 17 6 -0.000001164 0.000000305 0.000000275 18 6 -0.000000824 0.000000256 0.000000470 19 6 -0.000000462 0.000000224 0.000000348 20 6 -0.000000422 -0.000000104 -0.000000058 21 6 -0.000000048 -0.000000194 -0.000000151 22 6 0.000000132 0.000000009 -0.000000052 23 6 0.000000287 0.000000165 0.000000009 24 6 0.000000530 -0.000000031 0.000000155 25 6 0.000000974 0.000000054 0.000000262 26 6 0.000001135 0.000000106 0.000000047 27 6 0.000001441 0.000000177 0.000000442 28 6 0.000001717 0.000000157 0.000000419 29 6 0.000001577 0.000000239 0.000000359 30 6 0.000001252 0.000000011 0.000000230 31 6 0.000002126 0.000000166 0.000000412 32 1 -0.000001504 -0.000000420 -0.000000786 33 1 -0.000001221 -0.000000306 -0.000000616 34 1 -0.000001117 0.000000182 0.000000298 35 1 -0.000000918 0.000000400 0.000000591 36 1 0.000000116 -0.000000018 -0.000000111 37 1 0.000000296 0.000000052 0.000000060 38 1 0.000000890 0.000000110 0.000000226 39 1 0.000001558 0.000000171 0.000000356 40 1 0.000001804 0.000000146 0.000000400 41 1 0.000001124 0.000000105 0.000000234 42 1 -0.000000320 -0.000000308 -0.000000588 43 1 -0.000000394 -0.000000346 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000041 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= 5.60D-10 DEPred=-9.93D-12 R=-5.64D+01 Trust test=-5.64D+01 RLast= 3.85D-05 DXMaxT set to 6.51D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00313 0.00502 0.00641 0.01085 Eigenvalues --- 0.01165 0.01445 0.01532 0.01701 0.01786 Eigenvalues --- 0.01801 0.01812 0.01878 0.02022 0.02064 Eigenvalues --- 0.02065 0.02127 0.02132 0.02143 0.02164 Eigenvalues --- 0.02170 0.02173 0.02200 0.02206 0.02244 Eigenvalues --- 0.02293 0.02368 0.02390 0.02460 0.02491 Eigenvalues --- 0.02521 0.03628 0.04681 0.04961 0.05303 Eigenvalues --- 0.05517 0.06161 0.06617 0.07120 0.07299 Eigenvalues --- 0.07704 0.08442 0.09393 0.11506 0.12782 Eigenvalues --- 0.15006 0.15680 0.15821 0.15927 0.15973 Eigenvalues --- 0.15997 0.16005 0.16006 0.16017 0.16109 Eigenvalues --- 0.16187 0.16334 0.18948 0.20869 0.22046 Eigenvalues --- 0.22545 0.22994 0.23311 0.23660 0.23788 Eigenvalues --- 0.23863 0.23979 0.24227 0.24729 0.24966 Eigenvalues --- 0.25132 0.25178 0.25302 0.25808 0.26139 Eigenvalues --- 0.27355 0.28094 0.32091 0.32913 0.34322 Eigenvalues --- 0.34463 0.34740 0.34967 0.35215 0.35319 Eigenvalues --- 0.35360 0.35391 0.35448 0.35529 0.35797 Eigenvalues --- 0.35809 0.35901 0.36224 0.36713 0.39647 Eigenvalues --- 0.40200 0.40525 0.41156 0.41769 0.42373 Eigenvalues --- 0.43033 0.43988 0.44662 0.45554 0.45637 Eigenvalues --- 0.46464 0.46570 0.46686 0.47022 0.48609 Eigenvalues --- 0.49097 0.50871 0.51390 0.51813 0.52136 Eigenvalues --- 0.53665 0.53918 0.54375 0.55651 0.57033 Eigenvalues --- 0.59808 0.65654 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.37549750D-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= 4.81851648D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 -0.00000 0.00000 0.00000 0.00000 3.34980 R2 3.18283 -0.00000 0.00000 -0.00000 -0.00000 3.18283 R3 2.54781 -0.00000 0.00000 0.00000 0.00000 2.54781 R4 2.59634 0.00000 0.00000 0.00000 0.00000 2.59634 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.66125 -0.00000 0.00000 0.00000 0.00000 2.66125 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49610 0.00000 0.00000 -0.00000 -0.00000 2.49610 R9 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R10 2.49608 -0.00000 0.00000 0.00000 0.00000 2.49608 R11 2.54551 -0.00000 0.00000 0.00000 0.00000 2.54551 R12 2.72463 0.00000 0.00000 -0.00000 -0.00000 2.72463 R13 2.53684 0.00000 0.00000 0.00000 0.00000 2.53684 R14 2.52839 0.00000 0.00000 -0.00000 -0.00000 2.52839 R15 2.19732 0.00000 0.00000 0.00000 0.00000 2.19732 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92945 0.00000 0.00000 0.00000 0.00000 2.92945 R19 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R20 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R21 2.95656 0.00000 0.00000 0.00000 0.00000 2.95656 R22 2.79433 -0.00000 0.00000 0.00000 0.00000 2.79433 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 0.00000 0.00000 0.00000 0.00000 2.62176 R26 2.04756 0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.63907 -0.00000 0.00000 -0.00000 -0.00000 2.63907 R28 2.61638 0.00000 0.00000 0.00000 0.00000 2.61638 R29 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 0.00000 0.00000 -0.00000 -0.00000 2.61097 R32 2.05069 0.00000 0.00000 -0.00000 -0.00000 2.05069 R33 2.65612 -0.00000 0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 R35 2.78042 -0.00000 0.00000 -0.00000 -0.00000 2.78042 R36 2.64895 -0.00000 0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 0.00000 -0.00000 -0.00000 2.65039 R38 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R39 2.04933 -0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64874 -0.00000 0.00000 0.00000 0.00000 2.64874 R41 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R42 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R43 2.70213 -0.00000 0.00000 -0.00000 -0.00000 2.70213 R44 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R45 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55404 0.00000 0.00000 -0.00000 -0.00000 1.55404 A2 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A3 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A4 1.78560 0.00000 0.00000 0.00000 0.00000 1.78560 A5 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 0.00000 0.00000 0.00000 0.00000 2.11293 A7 2.25423 0.00000 0.00000 0.00000 0.00000 2.25423 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01055 -0.00000 0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 0.00000 0.00000 0.00000 0.00000 2.15137 A11 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A13 2.21606 0.00000 0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 0.00000 -0.00000 -0.00000 2.14163 A15 1.95829 0.00000 0.00000 0.00000 0.00000 1.95829 A16 1.87855 -0.00000 0.00000 0.00000 0.00000 1.87855 A17 1.90764 -0.00000 0.00000 0.00000 0.00000 1.90764 A18 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88441 0.00000 0.00000 0.00000 0.00000 1.88441 A20 1.91347 -0.00000 0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 0.00000 0.00000 0.00000 0.00000 1.83597 A22 1.95508 0.00000 0.00000 0.00000 0.00000 1.95508 A23 1.95695 -0.00000 0.00000 -0.00000 -0.00000 1.95694 A24 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A26 1.85071 0.00000 0.00000 0.00000 0.00000 1.85072 A27 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A28 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A29 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 A30 2.07448 0.00000 0.00000 0.00000 0.00000 2.07448 A31 2.13680 -0.00000 0.00000 -0.00000 -0.00000 2.13680 A32 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 A33 2.06400 0.00000 0.00000 -0.00000 -0.00000 2.06400 A34 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A35 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 0.00000 0.00000 -0.00000 -0.00000 2.07548 A37 2.06313 -0.00000 0.00000 0.00000 0.00000 2.06313 A38 2.14328 0.00000 0.00000 0.00000 0.00000 2.14328 A39 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A40 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04826 A41 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A42 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A43 2.23023 -0.00000 0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 A45 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A46 1.96679 -0.00000 0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 0.00000 0.00000 -0.00000 -0.00000 2.12444 A49 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A51 2.23457 0.00000 0.00000 -0.00000 -0.00000 2.23457 A52 1.99569 -0.00000 0.00000 0.00000 0.00000 1.99570 A53 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.18802 -0.00000 0.00000 -0.00000 -0.00000 2.18802 A55 2.12261 -0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A58 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A59 2.10932 0.00000 0.00000 -0.00000 -0.00000 2.10932 A60 2.06876 -0.00000 0.00000 0.00000 0.00000 2.06876 A61 2.08942 0.00000 0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A65 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A66 2.09385 0.00000 0.00000 -0.00000 -0.00000 2.09385 A67 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A70 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D1 -0.00663 -0.00000 0.00000 -0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 0.00000 -0.00000 -0.00000 3.08105 D3 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D4 3.13639 0.00000 0.00000 -0.00000 -0.00000 3.13639 D5 -2.88431 0.00000 0.00000 0.00000 0.00000 -2.88431 D6 -0.78231 -0.00000 0.00000 -0.00000 -0.00000 -0.78231 D7 1.29611 0.00000 0.00000 0.00000 0.00000 1.29611 D8 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D9 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D10 -0.00449 0.00000 0.00000 -0.00000 -0.00000 -0.00449 D11 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D12 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D13 -3.11417 -0.00000 0.00000 -0.00000 -0.00000 -3.11417 D14 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D16 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D17 -3.13776 0.00000 0.00000 -0.00000 -0.00000 -3.13776 D18 3.11262 0.00000 0.00000 0.00000 0.00000 3.11262 D19 -0.03063 0.00000 0.00000 0.00000 0.00000 -0.03063 D20 1.78202 0.00000 0.00000 0.00000 0.00000 1.78202 D21 -0.33440 0.00000 0.00000 0.00000 0.00000 -0.33440 D22 -2.41142 0.00000 0.00000 0.00000 0.00000 -2.41141 D23 -1.32171 0.00000 0.00000 0.00000 0.00000 -1.32171 D24 2.84505 0.00000 0.00000 0.00000 0.00000 2.84505 D25 0.76803 0.00000 0.00000 0.00000 0.00000 0.76804 D26 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D27 -3.07997 0.00000 0.00000 0.00000 0.00000 -3.07996 D28 -0.00900 -0.00000 0.00000 -0.00000 -0.00000 -0.00900 D29 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D30 1.14070 0.00000 0.00000 -0.00000 -0.00000 1.14070 D31 -0.97535 0.00000 0.00000 -0.00000 -0.00000 -0.97535 D32 -3.02430 -0.00000 0.00000 -0.00000 -0.00000 -3.02431 D33 -3.05084 0.00000 0.00000 -0.00000 -0.00000 -3.05084 D34 1.11629 0.00000 0.00000 -0.00000 -0.00000 1.11629 D35 -0.93266 -0.00000 0.00000 -0.00000 -0.00000 -0.93267 D36 -0.96255 -0.00000 0.00000 -0.00000 -0.00000 -0.96255 D37 -3.07860 0.00000 0.00000 -0.00000 -0.00000 -3.07861 D38 1.15563 -0.00000 0.00000 -0.00001 -0.00001 1.15563 D39 -0.04265 0.00000 0.00000 -0.00000 -0.00000 -0.04266 D40 -3.12977 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D41 2.00155 0.00000 0.00000 -0.00000 -0.00000 2.00155 D42 -1.08557 0.00000 0.00000 -0.00000 -0.00000 -1.08557 D43 -2.18264 0.00000 0.00000 -0.00000 -0.00000 -2.18265 D44 1.01342 0.00000 0.00000 -0.00000 -0.00000 1.01342 D45 0.11028 0.00000 0.00000 0.00001 0.00001 0.11029 D46 -3.02629 0.00000 0.00000 0.00000 0.00000 -3.02629 D47 -1.93497 -0.00000 0.00000 0.00001 0.00001 -1.93496 D48 1.21164 -0.00000 0.00000 0.00001 0.00001 1.21165 D49 2.24908 0.00000 0.00000 0.00001 0.00001 2.24909 D50 -0.88749 0.00000 0.00000 0.00001 0.00001 -0.88748 D51 -3.11102 0.00000 0.00000 0.00000 0.00000 -3.11102 D52 -0.02790 0.00000 0.00000 0.00000 0.00000 -0.02790 D53 -0.02177 0.00000 0.00000 0.00000 0.00000 -0.02176 D54 3.06136 0.00000 0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 0.00000 -0.00000 -0.00000 0.05414 D56 -3.12586 0.00000 0.00000 -0.00000 -0.00000 -3.12586 D57 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03395 D58 0.06923 0.00000 0.00000 -0.00000 -0.00000 0.06923 D59 3.13936 -0.00000 0.00000 0.00000 0.00000 3.13936 D60 -0.05358 -0.00000 0.00000 0.00000 0.00000 -0.05358 D61 0.05399 -0.00000 0.00000 0.00000 0.00000 0.05399 D62 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D63 -3.10966 -0.00000 0.00000 -0.00000 -0.00000 -3.10967 D64 0.08507 -0.00000 0.00000 -0.00000 -0.00000 0.08507 D65 0.08401 -0.00000 0.00000 -0.00000 -0.00000 0.08401 D66 -3.00444 -0.00000 0.00000 -0.00000 -0.00000 -3.00444 D67 -0.03692 0.00000 0.00000 0.00000 0.00000 -0.03692 D68 3.04896 0.00000 0.00000 0.00000 0.00000 3.04896 D69 3.06295 0.00000 0.00000 0.00000 0.00000 3.06295 D70 -0.03941 -0.00000 0.00000 0.00000 0.00000 -0.03941 D71 0.07827 -0.00000 0.00000 -0.00001 -0.00001 0.07826 D72 -3.12180 -0.00000 0.00000 -0.00001 -0.00001 -3.12181 D73 -3.06827 0.00000 0.00000 -0.00000 -0.00000 -3.06828 D74 0.01484 -0.00000 0.00000 -0.00000 -0.00000 0.01484 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D77 -3.13034 -0.00000 0.00000 0.00001 0.00001 -3.13033 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D79 -3.08540 0.00000 0.00000 0.00006 0.00006 -3.08534 D80 0.05651 0.00000 0.00000 0.00006 0.00006 0.05657 D81 0.06676 0.00000 0.00000 0.00006 0.00006 0.06682 D82 -3.07451 0.00000 0.00000 0.00006 0.00006 -3.07445 D83 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D84 0.00754 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D86 -3.13437 0.00000 0.00000 0.00001 0.00001 -3.13436 D87 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D88 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13605 -0.00000 0.00000 -0.00001 -0.00001 3.13604 D94 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D97 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D98 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.405220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191079 5.353122 7.722417 2 9 0 -0.345944 7.427548 1.440804 3 9 0 2.937931 10.161922 4.811280 4 8 0 2.709213 5.928213 5.037443 5 1 0 1.762680 5.737770 4.982916 6 7 0 5.190720 6.074232 1.646482 7 7 0 4.918950 8.140712 2.528124 8 7 0 4.747446 7.191987 3.476570 9 7 0 1.873026 7.725545 8.747424 10 7 0 -0.087968 9.148327 15.955439 11 6 0 5.182512 7.419792 1.453179 12 6 0 4.908905 5.970241 2.932748 13 6 0 4.402067 7.547488 4.830509 14 6 0 2.898122 7.320672 5.130207 15 6 0 2.004721 8.102938 4.111532 16 6 0 1.189330 7.401621 3.217327 17 6 0 0.433750 8.115853 2.298751 18 6 0 0.416029 9.512187 2.283192 19 6 0 1.251652 10.201954 3.145095 20 6 0 2.037199 9.495475 4.016173 21 6 0 2.545275 7.842657 6.467955 22 6 0 2.193862 7.120996 7.592551 23 6 0 1.764568 5.501291 9.345050 24 6 0 1.638394 6.847420 9.729259 25 6 0 1.270645 7.318363 11.073803 26 6 0 1.083794 6.426705 12.139155 27 6 0 0.734324 6.892970 13.396902 28 6 0 0.567073 8.268792 13.606115 29 6 0 0.753693 9.169873 12.547775 30 6 0 1.102541 8.693105 11.294935 31 6 0 0.205935 8.753784 14.901875 32 1 0 5.382477 7.883012 0.496235 33 1 0 4.813875 5.059223 3.505434 34 1 0 1.165346 6.319030 3.179404 35 1 0 -0.295251 10.011159 1.624877 36 1 0 2.555500 8.920426 6.594149 37 1 0 1.616508 4.618298 9.952088 38 1 0 1.213307 5.359029 12.000084 39 1 0 0.591838 6.198216 14.217169 40 1 0 0.624164 10.233963 12.712519 41 1 0 1.248088 9.382042 10.470645 42 1 0 4.657144 8.595556 4.971296 43 1 0 4.980486 6.932489 5.524111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085083 0.000000 3 F 5.670720 5.442495 0.000000 4 O 2.794330 4.951545 4.245910 0.000000 5 H 2.799347 4.455133 4.580807 0.967040 0.000000 6 N 6.814311 5.703369 5.639168 4.204499 4.795462 7 N 6.495584 5.423097 3.636279 4.009335 4.664994 8 N 5.286176 5.490215 3.725092 2.861441 3.645910 9 N 2.603879 7.641945 4.750072 4.206373 4.258514 10 N 9.347742 14.618559 11.592054 11.721604 11.638430 11 C 7.247286 5.528476 4.882035 4.603147 5.194564 12 C 5.541511 5.653590 4.998381 3.044692 3.762441 13 C 4.250511 5.835075 2.996553 2.351729 3.203853 14 C 3.330272 4.913968 2.859371 1.408273 1.953586 15 C 4.542544 3.621405 2.366420 2.466383 2.532176 16 C 5.049325 2.348143 3.635595 2.791737 2.492877 17 C 6.335381 1.348243 4.095134 4.178987 3.824406 18 C 7.073457 2.374014 3.629514 5.068477 4.831998 19 C 6.733912 3.626879 2.370931 4.895950 4.854656 20 C 5.560487 4.072864 1.373923 3.770935 3.889769 21 C 2.810145 5.814096 2.877106 2.395482 2.692275 22 C 1.772639 6.662476 4.187641 2.866513 2.984866 23 C 1.684281 8.404870 6.607067 4.430587 4.368539 24 C 2.562382 8.542402 6.071345 4.899463 4.875914 25 C 3.992638 9.768314 7.077066 6.359217 6.311836 26 C 4.678272 10.839767 8.431335 7.302383 7.221307 27 C 6.057478 12.016698 9.447477 8.643581 8.554949 28 C 6.764350 12.228495 9.303442 9.137243 9.066152 29 C 6.318049 11.296446 8.099901 8.410559 8.368062 30 C 5.010317 10.040101 6.896655 7.027249 7.000811 31 C 8.188401 13.537500 10.548306 10.562067 10.483584 32 H 8.294762 5.823613 5.457916 5.620511 6.151041 33 H 4.974775 6.041141 5.591237 2.744412 3.457335 34 H 4.756478 2.556470 4.535736 2.447156 1.986789 35 H 8.065925 2.590657 4.541955 6.110880 5.811486 36 H 3.759182 6.099510 2.205943 3.376433 3.654304 37 H 2.416925 9.175241 7.675013 5.202270 5.095807 38 H 4.387995 10.872370 8.815952 7.144233 7.048822 39 H 6.741925 12.869584 10.473102 9.424625 9.319566 40 H 7.153946 11.656270 8.233364 9.043987 9.014362 41 H 4.967312 9.375447 5.957532 6.601781 6.607624 42 H 4.915640 6.233740 2.331265 3.303563 4.067554 43 H 3.886867 6.729736 3.887081 2.530631 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352420 0.000000 9 N 8.009826 6.937557 6.027344 0.000000 10 N 15.558306 14.365838 13.525187 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015747 15.526795 12 C 1.320877 2.207887 1.347024 6.790295 14.305924 13 C 3.595898 2.433117 1.441811 4.665831 12.103189 14 C 4.352696 3.395150 2.484165 3.781402 11.377290 15 C 4.510289 3.316826 2.958978 4.653092 12.072710 16 C 4.498960 3.864107 3.573702 5.581607 12.920603 17 C 5.217512 4.491130 4.566044 6.618855 13.705595 18 C 5.917990 4.713516 5.056545 6.863033 13.686371 19 C 5.899169 4.251876 4.624971 6.156687 12.923221 20 C 5.221593 3.514849 3.597592 5.054141 12.131897 21 C 5.776877 4.609277 3.771116 2.379414 9.932326 22 C 6.740372 5.840749 4.844289 1.342440 8.902512 23 C 8.445989 7.961604 6.796696 2.305694 7.773674 24 C 8.862738 8.018167 6.991499 1.337967 6.858558 25 C 10.285389 9.328184 8.355960 2.437355 5.387483 26 C 11.273299 10.488954 9.436545 3.716680 4.831592 27 C 12.593735 11.713167 10.705492 4.858751 3.508406 28 C 13.008729 11.902820 11.011027 5.060386 2.592679 29 C 12.169979 10.899630 10.106872 4.216830 3.510133 30 C 10.801127 9.577425 8.755885 2.831895 4.831650 31 C 14.412964 13.255115 12.393633 6.458617 1.162773 32 H 2.152098 2.099962 3.124608 8.967896 16.447303 33 H 2.151269 3.234462 2.133993 6.575433 13.991121 34 H 4.314327 4.222823 3.698893 5.786359 13.145448 35 H 6.752462 5.612693 6.066737 7.788205 14.358010 36 H 6.286860 4.767222 4.184666 2.555407 9.730037 37 H 9.158483 8.856001 7.639305 3.342454 7.711461 38 H 11.114333 10.544551 9.407453 4.076202 5.630003 39 H 13.386085 12.614712 11.559288 5.821709 3.490971 40 H 12.673357 11.249390 10.562094 4.855285 3.493175 41 H 10.215273 8.837407 8.121511 2.470632 5.650012 42 H 4.206681 2.498903 2.052406 4.771517 11.978024 43 H 3.977036 3.231026 2.077035 4.546976 11.807276 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270434 1.550199 0.000000 15 C 4.199034 3.791070 2.563732 1.564546 0.000000 16 C 4.365553 3.995632 3.597960 2.566248 1.398682 17 C 4.873421 5.003260 4.741348 3.837002 2.398811 18 C 5.271281 5.757885 5.122242 4.366808 2.802276 19 C 5.104378 5.597141 4.451060 3.866953 2.430429 20 C 4.557455 4.674161 3.170237 2.590758 1.396176 21 C 5.681709 4.646544 2.493197 1.478695 2.431598 22 C 6.834706 5.514477 3.561873 2.568850 3.621806 23 C 8.811619 7.157121 5.614660 4.728635 5.849440 24 C 9.021191 7.593303 5.667957 4.791885 5.767961 25 C 10.386020 9.018378 6.988349 6.162388 7.044689 26 C 11.488072 9.979867 8.104529 7.294951 8.252308 27 C 12.756035 11.303852 9.341510 8.555886 9.449657 28 C 13.027546 11.749706 9.604099 8.841592 9.604241 29 C 12.073412 10.952268 8.689013 7.939675 8.594976 30 C 10.729755 9.582721 7.347660 6.565939 7.263848 31 C 14.401850 13.157736 10.977025 10.236561 10.958591 32 H 1.081804 3.133618 4.456424 5.287905 4.952573 33 H 3.149592 1.080256 2.849013 3.379962 4.186036 34 H 4.508787 3.767855 3.835574 2.794894 2.180767 35 H 6.062224 6.717350 6.197625 5.451944 3.887755 36 H 5.965121 5.258133 2.899171 2.195388 2.671147 37 H 9.633079 7.870117 6.524573 5.674142 6.812159 38 H 11.455939 9.810586 8.146186 7.340426 8.389554 39 H 13.619325 12.084171 10.219969 9.442020 10.380179 40 H 12.468795 11.497054 9.144166 8.435023 8.967953 41 H 10.032189 9.047754 6.717463 5.957528 6.530461 42 H 3.746409 3.333368 1.087811 2.178243 2.831468 43 H 4.104969 2.765178 1.092646 2.154550 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549602 4.681392 4.983298 4.275645 3.000197 22 C 4.497824 5.666750 6.088331 5.491806 4.295716 23 C 6.441362 7.632650 8.232598 7.797356 6.665190 24 C 6.550882 7.633646 8.002442 7.399574 6.309563 25 C 7.857338 8.850871 9.100443 8.436816 7.425467 26 C 8.975556 10.005465 10.349208 9.755706 8.735512 27 C 10.202426 11.169366 11.422615 10.785015 9.821842 28 C 10.443472 11.309185 11.391990 10.660146 9.779213 29 C 9.506511 10.308046 10.275838 9.472251 8.633749 30 C 8.180660 9.039459 9.074894 8.289677 7.382259 31 C 11.803561 12.621315 12.643198 11.891703 11.063550 32 H 5.021808 5.271923 5.523860 5.427492 5.116726 33 H 4.325177 5.475816 6.376818 6.266335 5.258433 34 H 1.083520 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946658 4.857943 4.848903 3.903627 2.691705 37 H 7.299751 8.497374 9.176233 8.811668 7.694083 38 H 9.017182 10.115515 10.597280 10.092880 9.029497 39 H 11.081593 12.072739 12.386813 11.792206 10.817639 40 H 9.924729 10.628698 10.456344 9.588032 8.841293 41 H 7.519052 8.309407 8.230653 7.371292 6.503520 42 H 4.065418 5.020923 5.104230 4.184842 2.930226 43 H 4.462533 5.698781 6.163819 5.500303 4.183983 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790669 2.424663 0.000000 24 C 3.528319 2.224614 1.405560 0.000000 25 C 4.807640 3.606993 2.556227 1.471334 0.000000 26 C 6.025227 4.731374 3.021070 2.508422 1.401764 27 C 7.224386 5.989385 4.406322 3.777700 2.421856 28 C 7.419448 6.334574 5.220127 4.265916 2.794805 29 C 6.475761 5.552137 4.973712 3.757727 2.422380 30 C 5.109254 4.167751 3.798421 2.478917 1.402524 31 C 8.799640 7.748810 6.624677 5.695798 4.224710 32 H 6.611564 7.817009 9.852075 10.016953 11.362699 33 H 4.655167 5.274458 6.602637 7.212304 8.656697 34 H 3.878171 4.601833 6.248437 6.588140 7.958096 35 H 6.018836 7.082504 9.175121 8.912308 9.949140 36 H 1.085180 2.089387 4.459094 3.868767 4.927957 37 H 4.837177 3.487728 1.081708 2.240339 2.944184 38 H 6.208623 4.846892 2.715388 2.748209 2.168012 39 H 8.159070 6.877759 5.059501 4.653825 3.405328 40 H 6.957269 6.194238 5.919337 4.625708 3.406472 41 H 4.480394 3.780244 4.073567 2.669513 2.150135 42 H 2.695707 3.887552 6.088612 5.899749 7.095082 43 H 2.765773 3.475522 5.195193 5.372158 6.686621 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401652 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496283 13.748189 13.971610 12.973868 11.644141 33 H 9.503928 10.855713 11.417549 10.730631 9.362447 34 H 8.960770 10.242678 10.624303 9.801181 8.455887 35 H 11.193754 12.221444 12.137937 11.005350 9.859062 36 H 6.255530 7.328350 7.317523 6.225303 4.925460 37 H 2.887453 4.221271 5.270611 5.310262 4.321048 38 H 1.084457 2.129202 3.385805 3.877338 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875876 3.396216 2.145672 1.084100 42 H 8.297647 9.448711 9.560102 8.542236 7.254869 43 H 7.694077 8.944958 9.304983 8.497265 7.172212 31 32 33 34 35 31 C 0.000000 32 H 15.332230 0.000000 33 H 12.835956 4.165617 0.000000 34 H 12.011029 5.237330 3.873651 0.000000 35 H 13.345817 6.167612 7.359438 4.264002 0.000000 36 H 8.635192 6.800925 5.435927 4.512236 5.831821 37 H 6.602451 10.688967 7.209502 6.997520 10.103475 38 H 4.578161 12.493638 9.231091 8.872897 11.470090 39 H 2.673700 14.630543 11.569969 11.053315 13.186785 40 H 2.675654 13.319388 11.362307 10.319877 11.127927 41 H 4.595279 10.900877 8.939562 7.908925 9.001405 42 H 10.883689 4.589117 3.831314 4.537191 6.142367 43 H 10.679696 5.132702 2.758975 4.519876 7.246768 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611291 2.214846 0.000000 39 H 8.329276 4.662297 2.450699 0.000000 40 H 6.549037 6.335647 4.961818 4.307236 0.000000 41 H 4.116994 4.806027 4.304071 4.960228 2.478114 42 H 2.675088 7.062035 8.469887 10.380758 8.881207 43 H 3.313221 6.023188 7.655431 9.765687 9.030530 41 42 43 41 H 0.000000 42 H 6.517903 0.000000 43 H 6.663280 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148719 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5761532658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000059 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2557 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3266 378. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 -0.000000033 0.000000020 2 9 -0.000001296 0.000000467 0.000000606 3 9 -0.000000109 -0.000000100 -0.000000100 4 8 -0.000000685 -0.000000057 -0.000000165 5 1 -0.000000779 0.000000093 0.000000077 6 7 -0.000001555 -0.000000424 -0.000000778 7 7 -0.000000834 -0.000000353 -0.000000731 8 7 -0.000000999 -0.000000448 -0.000000637 9 7 0.000000515 0.000000031 -0.000000090 10 7 0.000002427 0.000000240 0.000000551 11 6 -0.000001390 -0.000000301 -0.000000675 12 6 -0.000001082 -0.000000366 -0.000000717 13 6 -0.000000674 -0.000000381 -0.000000512 14 6 -0.000000436 -0.000000007 -0.000000113 15 6 -0.000000537 -0.000000062 0.000000119 16 6 -0.000000847 0.000000271 0.000000252 17 6 -0.000001111 0.000000341 0.000000348 18 6 -0.000000769 0.000000289 0.000000523 19 6 -0.000000546 0.000000128 0.000000258 20 6 -0.000000407 0.000000081 -0.000000083 21 6 -0.000000078 -0.000000104 -0.000000293 22 6 0.000000049 0.000000045 0.000000182 23 6 0.000000333 0.000000095 -0.000000062 24 6 0.000000514 -0.000000037 0.000000343 25 6 0.000000966 0.000000140 0.000000175 26 6 0.000001101 0.000000122 0.000000143 27 6 0.000001419 0.000000255 0.000000397 28 6 0.000001737 0.000000116 0.000000371 29 6 0.000001602 0.000000152 0.000000413 30 6 0.000001251 0.000000019 0.000000231 31 6 0.000002092 0.000000213 0.000000512 32 1 -0.000001504 -0.000000434 -0.000000788 33 1 -0.000001229 -0.000000362 -0.000000624 34 1 -0.000001136 0.000000174 0.000000260 35 1 -0.000000944 0.000000415 0.000000618 36 1 0.000000113 -0.000000018 -0.000000066 37 1 0.000000259 0.000000012 0.000000097 38 1 0.000000887 0.000000063 0.000000219 39 1 0.000001549 0.000000156 0.000000363 40 1 0.000001813 0.000000167 0.000000407 41 1 0.000001143 0.000000116 0.000000233 42 1 -0.000000306 -0.000000318 -0.000000602 43 1 -0.000000350 -0.000000395 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000032 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= -5.66D-10 DEPred=-5.41D-12 R= 1.05D+02 Trust test= 1.05D+02 RLast= 1.27D-04 DXMaxT set to 6.51D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00323 0.00496 0.00645 0.01063 Eigenvalues --- 0.01154 0.01460 0.01532 0.01704 0.01777 Eigenvalues --- 0.01787 0.01814 0.01888 0.02023 0.02063 Eigenvalues --- 0.02064 0.02127 0.02130 0.02132 0.02163 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02244 Eigenvalues --- 0.02295 0.02364 0.02394 0.02457 0.02491 Eigenvalues --- 0.02522 0.03612 0.04681 0.04988 0.05345 Eigenvalues --- 0.05499 0.06176 0.06622 0.07145 0.07279 Eigenvalues --- 0.07711 0.08442 0.09414 0.11567 0.12720 Eigenvalues --- 0.15083 0.15685 0.15819 0.15920 0.15937 Eigenvalues --- 0.15997 0.16005 0.16007 0.16016 0.16115 Eigenvalues --- 0.16188 0.16286 0.18843 0.20803 0.22042 Eigenvalues --- 0.22559 0.22972 0.23281 0.23629 0.23770 Eigenvalues --- 0.23873 0.23999 0.24257 0.24743 0.24952 Eigenvalues --- 0.25144 0.25192 0.25255 0.25807 0.26137 Eigenvalues --- 0.27376 0.28101 0.32109 0.33034 0.34219 Eigenvalues --- 0.34459 0.34714 0.34967 0.35221 0.35315 Eigenvalues --- 0.35356 0.35375 0.35447 0.35530 0.35798 Eigenvalues --- 0.35832 0.35894 0.36271 0.36697 0.39698 Eigenvalues --- 0.40091 0.40464 0.41150 0.41773 0.42374 Eigenvalues --- 0.42993 0.44027 0.44710 0.45551 0.45655 Eigenvalues --- 0.46469 0.46544 0.46692 0.47029 0.48658 Eigenvalues --- 0.49103 0.50939 0.51352 0.51936 0.52150 Eigenvalues --- 0.53697 0.53856 0.54334 0.55603 0.57020 Eigenvalues --- 0.59813 0.65662 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.37697977D-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: 0.35922 0.64078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 -0.00000 0.00000 -0.00000 3.34980 R2 3.18283 -0.00000 0.00000 -0.00000 -0.00000 3.18283 R3 2.54781 -0.00000 -0.00000 -0.00000 -0.00000 2.54781 R4 2.59634 0.00000 -0.00000 0.00000 -0.00000 2.59634 R5 1.82744 0.00000 0.00000 -0.00000 0.00000 1.82744 R6 2.66125 -0.00000 -0.00000 0.00000 0.00000 2.66125 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49610 0.00000 0.00000 0.00000 0.00000 2.49610 R9 2.55570 0.00000 -0.00000 0.00000 0.00000 2.55570 R10 2.49608 -0.00000 -0.00000 -0.00000 -0.00000 2.49608 R11 2.54551 -0.00000 -0.00000 0.00000 -0.00000 2.54551 R12 2.72463 0.00000 0.00000 0.00000 0.00000 2.72463 R13 2.53684 -0.00000 -0.00000 0.00000 -0.00000 2.53684 R14 2.52839 0.00000 0.00000 0.00000 0.00000 2.52839 R15 2.19732 -0.00000 -0.00000 0.00000 -0.00000 2.19732 R16 2.04431 0.00000 0.00000 0.00000 0.00000 2.04431 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92945 -0.00000 -0.00000 0.00000 -0.00000 2.92945 R19 2.05566 0.00000 -0.00000 0.00000 0.00000 2.05566 R20 2.06480 0.00000 0.00000 -0.00000 0.00000 2.06480 R21 2.95656 -0.00000 -0.00000 -0.00000 -0.00000 2.95656 R22 2.79433 -0.00000 -0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 -0.00000 0.00000 -0.00000 0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 0.00000 2.63839 R25 2.62176 0.00000 -0.00000 0.00000 -0.00000 2.62176 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.63907 -0.00000 0.00000 -0.00000 0.00000 2.63907 R28 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R29 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R32 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R33 2.65612 0.00000 0.00000 -0.00000 0.00000 2.65612 R34 2.04413 0.00000 0.00000 -0.00000 0.00000 2.04413 R35 2.78042 -0.00000 0.00000 -0.00000 0.00000 2.78042 R36 2.64895 -0.00000 0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 0.00000 -0.00000 0.00000 2.65039 R38 2.61948 0.00000 -0.00000 0.00000 0.00000 2.61948 R39 2.04933 0.00000 -0.00000 -0.00000 -0.00000 2.04933 R40 2.64874 -0.00000 -0.00000 -0.00000 -0.00000 2.64874 R41 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R42 2.65024 -0.00000 -0.00000 0.00000 -0.00000 2.65024 R43 2.70213 0.00000 0.00000 -0.00000 0.00000 2.70213 R44 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R45 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A3 1.78760 0.00000 -0.00000 -0.00000 -0.00000 1.78760 A4 1.78560 0.00000 -0.00000 0.00000 -0.00000 1.78560 A5 1.91552 -0.00000 0.00000 -0.00000 0.00000 1.91552 A6 2.11293 -0.00000 -0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 -0.00000 0.00000 0.00000 2.25423 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01055 0.00000 0.00000 -0.00000 0.00000 2.01055 A10 2.15137 -0.00000 -0.00000 -0.00000 -0.00000 2.15137 A11 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A12 1.92550 -0.00000 -0.00000 0.00000 0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 0.00000 -0.00000 -0.00000 2.14163 A15 1.95829 0.00000 -0.00000 0.00000 -0.00000 1.95829 A16 1.87855 -0.00000 -0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 -0.00000 -0.00000 0.00000 -0.00000 1.90764 A18 1.92137 -0.00000 0.00000 -0.00000 0.00000 1.92137 A19 1.88441 0.00000 -0.00000 0.00000 0.00000 1.88441 A20 1.91347 -0.00000 0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95508 -0.00000 -0.00000 0.00000 -0.00000 1.95508 A23 1.95694 0.00000 0.00000 -0.00000 0.00000 1.95694 A24 1.93367 -0.00000 0.00000 -0.00000 0.00000 1.93367 A25 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A26 1.85072 -0.00000 -0.00000 0.00000 -0.00000 1.85071 A27 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A28 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A29 2.06009 -0.00000 -0.00000 0.00000 -0.00000 2.06009 A30 2.07448 0.00000 -0.00000 0.00000 0.00000 2.07448 A31 2.13680 -0.00000 0.00000 -0.00000 0.00000 2.13680 A32 2.07047 -0.00000 -0.00000 0.00000 -0.00000 2.07047 A33 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A34 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A35 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A37 2.06313 -0.00000 -0.00000 -0.00000 -0.00000 2.06313 A38 2.14328 0.00000 -0.00000 0.00000 0.00000 2.14328 A39 2.07741 0.00000 -0.00000 -0.00000 -0.00000 2.07741 A40 2.04826 -0.00000 -0.00000 -0.00000 -0.00000 2.04826 A41 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A42 2.14683 -0.00000 0.00000 -0.00000 0.00000 2.14683 A43 2.23023 0.00000 0.00000 -0.00000 0.00000 2.23023 A44 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 A45 2.01140 -0.00000 -0.00000 0.00000 -0.00000 2.01140 A46 1.96679 0.00000 0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A49 1.95016 0.00000 -0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A51 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 A52 1.99570 -0.00000 -0.00000 -0.00000 -0.00000 1.99569 A53 2.09942 -0.00000 -0.00000 0.00000 -0.00000 2.09942 A54 2.18802 0.00000 0.00000 0.00000 0.00000 2.18802 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08034 -0.00000 -0.00000 -0.00000 -0.00000 2.08034 A57 2.08024 -0.00000 -0.00000 0.00000 -0.00000 2.08024 A58 2.10510 -0.00000 0.00000 -0.00000 0.00000 2.10510 A59 2.10932 0.00000 0.00000 0.00000 0.00000 2.10932 A60 2.06876 -0.00000 -0.00000 -0.00000 -0.00000 2.06876 A61 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A64 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A65 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A66 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A67 2.08854 0.00000 0.00000 -0.00000 0.00000 2.08854 A68 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A69 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A70 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 -0.00000 0.00000 -0.00000 3.14175 A74 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D1 -0.00663 0.00000 0.00000 -0.00000 0.00000 -0.00663 D2 3.08105 0.00000 0.00000 0.00000 0.00000 3.08106 D3 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D4 3.13639 -0.00000 0.00000 -0.00000 0.00000 3.13639 D5 -2.88431 0.00000 -0.00000 0.00000 0.00000 -2.88431 D6 -0.78231 0.00000 0.00000 0.00000 0.00000 -0.78231 D7 1.29611 -0.00000 -0.00000 0.00000 -0.00000 1.29611 D8 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D9 3.13623 -0.00000 -0.00000 0.00000 -0.00000 3.13623 D10 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D11 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 0.00000 0.00000 -0.00000 0.00000 -3.11417 D14 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 -0.00000 -0.00000 -0.00000 -0.00000 0.00548 D17 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D18 3.11262 -0.00000 -0.00000 0.00000 -0.00000 3.11262 D19 -0.03063 0.00000 -0.00000 0.00000 -0.00000 -0.03063 D20 1.78202 0.00000 -0.00000 0.00000 0.00000 1.78202 D21 -0.33440 0.00000 -0.00000 0.00000 0.00000 -0.33440 D22 -2.41141 0.00000 -0.00000 0.00000 0.00000 -2.41141 D23 -1.32171 -0.00000 -0.00000 0.00000 0.00000 -1.32171 D24 2.84505 -0.00000 -0.00000 0.00000 0.00000 2.84505 D25 0.76804 0.00000 -0.00000 0.00000 0.00000 0.76804 D26 0.01004 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D27 -3.07996 -0.00000 -0.00000 -0.00000 -0.00000 -3.07997 D28 -0.00900 0.00000 0.00000 -0.00000 0.00000 -0.00900 D29 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D30 1.14070 0.00000 0.00000 0.00000 0.00000 1.14070 D31 -0.97535 0.00000 0.00000 0.00000 0.00000 -0.97535 D32 -3.02431 0.00000 0.00000 -0.00000 0.00000 -3.02430 D33 -3.05084 -0.00000 0.00000 0.00000 0.00000 -3.05084 D34 1.11629 0.00000 0.00000 0.00000 0.00000 1.11629 D35 -0.93267 0.00000 0.00000 -0.00000 0.00000 -0.93266 D36 -0.96255 -0.00000 0.00000 -0.00000 0.00000 -0.96255 D37 -3.07861 0.00000 0.00000 0.00000 0.00000 -3.07860 D38 1.15563 0.00000 0.00000 -0.00000 0.00000 1.15563 D39 -0.04266 -0.00000 0.00000 -0.00000 0.00000 -0.04266 D40 -3.12978 -0.00000 0.00000 -0.00000 0.00000 -3.12978 D41 2.00155 -0.00000 0.00000 -0.00000 0.00000 2.00155 D42 -1.08557 -0.00000 0.00000 -0.00000 0.00000 -1.08557 D43 -2.18265 0.00000 0.00000 -0.00000 0.00000 -2.18264 D44 1.01342 0.00000 0.00000 -0.00000 0.00000 1.01342 D45 0.11029 -0.00000 -0.00001 0.00000 -0.00000 0.11028 D46 -3.02629 0.00000 -0.00000 -0.00000 -0.00000 -3.02629 D47 -1.93496 -0.00000 -0.00001 0.00000 -0.00001 -1.93497 D48 1.21165 -0.00000 -0.00000 0.00000 -0.00000 1.21165 D49 2.24909 -0.00000 -0.00001 0.00000 -0.00001 2.24908 D50 -0.88748 -0.00000 -0.00000 0.00000 -0.00000 -0.88749 D51 -3.11102 -0.00000 -0.00000 -0.00000 -0.00000 -3.11102 D52 -0.02790 0.00000 -0.00000 0.00000 -0.00000 -0.02790 D53 -0.02176 -0.00000 -0.00000 0.00000 -0.00000 -0.02176 D54 3.06136 0.00000 -0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 0.00000 -0.00000 0.00000 0.05414 D56 -3.12586 0.00000 0.00000 0.00000 0.00000 -3.12586 D57 -3.03395 -0.00000 0.00000 -0.00000 0.00000 -3.03395 D58 0.06923 0.00000 0.00000 0.00000 0.00000 0.06923 D59 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 3.13936 D60 -0.05358 -0.00000 -0.00000 -0.00000 -0.00000 -0.05358 D61 0.05399 -0.00000 -0.00000 -0.00000 -0.00000 0.05399 D62 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D63 -3.10967 0.00000 0.00000 -0.00000 0.00000 -3.10966 D64 0.08507 0.00000 0.00000 -0.00000 0.00000 0.08507 D65 0.08401 0.00000 0.00000 -0.00000 0.00000 0.08401 D66 -3.00444 0.00000 0.00000 -0.00000 0.00000 -3.00444 D67 -0.03692 0.00000 -0.00000 0.00000 -0.00000 -0.03692 D68 3.04896 -0.00000 -0.00000 0.00000 -0.00000 3.04896 D69 3.06295 0.00000 -0.00000 0.00000 -0.00000 3.06295 D70 -0.03941 -0.00000 -0.00000 -0.00000 -0.00000 -0.03941 D71 0.07826 -0.00000 0.00000 -0.00000 0.00000 0.07826 D72 -3.12181 -0.00000 0.00001 -0.00000 0.00000 -3.12181 D73 -3.06828 -0.00000 0.00000 -0.00000 0.00000 -3.06828 D74 0.01484 -0.00000 0.00000 -0.00000 0.00000 0.01484 D75 0.00385 0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 3.13543 -0.00000 -0.00000 0.00000 0.00000 3.13543 D77 -3.13033 0.00000 -0.00000 0.00000 -0.00000 -3.13033 D78 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D79 -3.08534 -0.00000 -0.00004 -0.00000 -0.00004 -3.08538 D80 0.05657 -0.00000 -0.00004 -0.00000 -0.00004 0.05653 D81 0.06682 -0.00000 -0.00004 -0.00000 -0.00004 0.06678 D82 -3.07445 -0.00000 -0.00004 -0.00000 -0.00004 -3.07449 D83 -3.13889 0.00000 0.00000 0.00000 0.00000 -3.13889 D84 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D85 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D86 -3.13436 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D87 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D88 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D89 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00215 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 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13604 -0.00000 0.00000 -0.00000 0.00000 3.13604 D94 -0.00403 0.00000 0.00000 -0.00000 0.00000 -0.00402 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14103 D97 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D98 -0.00208 -0.00000 0.00000 -0.00000 0.00000 -0.00208 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 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 0.000027 0.000004 NO Predicted change in Energy=-8.117683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191095 5.353120 7.722421 2 9 0 -0.345956 7.427529 1.440823 3 9 0 2.937927 10.161920 4.811278 4 8 0 2.709230 5.928211 5.037445 5 1 0 1.762698 5.737763 4.982921 6 7 0 5.190720 6.074246 1.646471 7 7 0 4.918945 8.140724 2.528118 8 7 0 4.747450 7.191996 3.476563 9 7 0 1.873034 7.725543 8.747424 10 7 0 -0.087983 9.148335 15.955431 11 6 0 5.182505 7.419807 1.453170 12 6 0 4.908911 5.970252 2.932739 13 6 0 4.402075 7.547494 4.830504 14 6 0 2.898132 7.320670 5.130208 15 6 0 2.004722 8.102931 4.111538 16 6 0 1.189329 7.401610 3.217338 17 6 0 0.433740 8.115838 2.298765 18 6 0 0.416012 9.512172 2.283207 19 6 0 1.251636 10.201944 3.145104 20 6 0 2.037193 9.495468 4.016177 21 6 0 2.545285 7.842655 6.467956 22 6 0 2.193874 7.120994 7.592553 23 6 0 1.764579 5.501290 9.345052 24 6 0 1.638400 6.847419 9.729260 25 6 0 1.270646 7.318363 11.073802 26 6 0 1.083747 6.426703 12.139144 27 6 0 0.734273 6.892971 13.396889 28 6 0 0.567066 8.268796 13.606110 29 6 0 0.753733 9.169879 12.547780 30 6 0 1.102584 8.693109 11.294941 31 6 0 0.205923 8.753791 14.901868 32 1 0 5.382463 7.883029 0.496226 33 1 0 4.813887 5.059233 3.505423 34 1 0 1.165349 6.319019 3.179415 35 1 0 -0.295277 10.011141 1.624898 36 1 0 2.555508 8.920424 6.594149 37 1 0 1.616522 4.618296 9.952090 38 1 0 1.213223 5.359023 12.000066 39 1 0 0.591750 6.198214 14.217148 40 1 0 0.624237 10.233972 12.712530 41 1 0 1.248167 9.382048 10.470659 42 1 0 4.657147 8.595563 4.971291 43 1 0 4.980499 6.932496 5.524103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085073 0.000000 3 F 5.670720 5.442494 0.000000 4 O 2.794331 4.951545 4.245910 0.000000 5 H 2.799345 4.455130 4.580807 0.967040 0.000000 6 N 6.814318 5.703371 5.639162 4.204500 4.795462 7 N 6.495589 5.423102 3.636273 4.009336 4.664995 8 N 5.286182 5.490217 3.725088 2.861442 3.645909 9 N 2.603879 7.641934 4.750072 4.206373 4.258513 10 N 9.347744 14.618535 11.592051 11.721605 11.638428 11 C 7.247291 5.528480 4.882028 4.603149 5.194564 12 C 5.541519 5.653591 4.998376 3.044693 3.762440 13 C 4.250516 5.835077 2.996551 2.351728 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542540 3.621405 2.366419 2.466383 2.532175 16 C 5.049319 2.348143 3.635595 2.791737 2.492875 17 C 6.335372 1.348243 4.095134 4.178987 3.824404 18 C 7.073449 2.374014 3.629514 5.068477 4.831996 19 C 6.733907 3.626879 2.370931 4.895950 4.854654 20 C 5.560483 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814092 2.877106 2.395482 2.692275 22 C 1.772639 6.662468 4.187641 2.866514 2.984865 23 C 1.684281 8.404855 6.607067 4.430587 4.368536 24 C 2.562382 8.542387 6.071346 4.899464 4.875912 25 C 3.992638 9.768295 7.077065 6.359218 6.311833 26 C 4.678273 10.839731 8.431337 7.302384 7.221297 27 C 6.057479 12.016661 9.447478 8.643582 8.554941 28 C 6.764351 12.228473 9.303440 9.137244 9.066149 29 C 6.318049 11.296441 8.099896 8.410559 8.368065 30 C 5.010317 10.040100 6.896650 7.027249 7.000816 31 C 8.188402 13.537476 10.548302 10.562068 10.483581 32 H 8.294767 5.823618 5.457909 5.620513 6.151041 33 H 4.974784 6.041140 5.591234 2.744412 3.457334 34 H 4.756471 2.556469 4.535736 2.447157 1.986786 35 H 8.065915 2.590657 4.541955 6.110880 5.811483 36 H 3.759182 6.099508 2.205944 3.376433 3.654304 37 H 2.416925 9.175226 7.675013 5.202270 5.095803 38 H 4.387997 10.872321 8.815957 7.144235 7.048808 39 H 6.741927 12.869537 10.473104 9.424626 9.319554 40 H 7.153946 11.656276 8.233355 9.043987 9.014369 41 H 4.967312 9.375463 5.957524 6.601781 6.607634 42 H 4.915644 6.233743 2.331265 3.303563 4.067554 43 H 3.886876 6.729737 3.887081 2.530631 3.474840 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009829 6.937559 6.027348 0.000000 10 N 15.558312 14.365839 13.525192 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526797 12 C 1.320877 2.207887 1.347024 6.790300 14.305932 13 C 3.595899 2.433117 1.441811 4.665835 12.103194 14 C 4.352695 3.395150 2.484165 3.781402 11.377289 15 C 4.510288 3.316826 2.958977 4.653086 12.072701 16 C 4.498960 3.864110 3.573704 5.581599 12.920588 17 C 5.217512 4.491134 4.566046 6.618844 13.705574 18 C 5.917989 4.713519 5.056547 6.863021 13.686347 19 C 5.899166 4.251876 4.624971 6.156678 12.923202 20 C 5.221590 3.514847 3.597591 5.054136 12.131886 21 C 5.776877 4.609276 3.771116 2.379415 9.932325 22 C 6.740375 5.840750 4.844292 1.342440 8.902511 23 C 8.445997 7.961610 6.796703 2.305694 7.773676 24 C 8.862745 8.018170 6.991505 1.337967 6.858558 25 C 10.285396 9.328187 8.355966 2.437355 5.387483 26 C 11.273315 10.488967 9.436562 3.716681 4.831592 27 C 12.593750 11.713178 10.705507 4.858752 3.508406 28 C 13.008735 11.902822 11.011033 5.060386 2.592679 29 C 12.169976 10.899623 10.106868 4.216828 3.510134 30 C 10.801124 9.577418 8.755880 2.831893 4.831651 31 C 14.412970 13.255116 12.393638 6.458616 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447304 33 H 2.151269 3.234462 2.133993 6.575440 13.991132 34 H 4.314330 4.222828 3.698896 5.786351 13.145435 35 H 6.752463 5.612697 6.066739 7.788191 14.357980 36 H 6.286859 4.767219 4.184665 2.555407 9.730035 37 H 9.158492 8.856006 7.639312 3.342454 7.711466 38 H 11.114358 10.544574 9.407479 4.076204 5.630003 39 H 13.386106 12.614729 11.559309 5.821710 3.490971 40 H 12.673348 11.249376 10.562083 4.855283 3.493175 41 H 10.215262 8.837390 8.121496 2.470629 5.650012 42 H 4.206681 2.498902 2.052406 4.771520 11.978027 43 H 3.977036 3.231026 2.077035 4.546984 11.807288 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329988 3.270433 1.550199 0.000000 15 C 4.199033 3.791068 2.563732 1.564545 0.000000 16 C 4.365555 3.995632 3.597961 2.566248 1.398682 17 C 4.873424 5.003260 4.741350 3.837002 2.398811 18 C 5.271282 5.757884 5.122244 4.366808 2.802276 19 C 5.104376 5.597140 4.451061 3.866953 2.430429 20 C 4.557452 4.674158 3.170237 2.590758 1.396176 21 C 5.681708 4.646545 2.493198 1.478695 2.431596 22 C 6.834708 5.514481 3.561877 2.568851 3.621802 23 C 8.811625 7.157130 5.614666 4.728636 5.849434 24 C 9.021196 7.593311 5.667963 4.791886 5.767955 25 C 10.386024 9.018386 6.988355 6.162388 7.044682 26 C 11.488085 9.979886 8.104547 7.294954 8.252297 27 C 12.756047 11.303869 9.341526 8.555888 9.449645 28 C 13.027549 11.749714 9.604105 8.841591 9.604233 29 C 12.073406 10.952266 8.689009 7.939672 8.594971 30 C 10.729749 9.582719 7.347654 6.565936 7.263846 31 C 14.401852 13.157744 10.977031 10.236560 10.958582 32 H 1.081804 3.133618 4.456424 5.287905 4.952572 33 H 3.149592 1.080256 2.849012 3.379962 4.186034 34 H 4.508791 3.767857 3.835576 2.794895 2.180767 35 H 6.062227 6.717351 6.197627 5.451944 3.887755 36 H 5.965118 5.258132 2.899171 2.195388 2.671146 37 H 9.633085 7.870127 6.524580 5.674142 6.812153 38 H 11.455961 9.810613 8.146214 7.340431 8.389540 39 H 13.619342 12.084194 10.219991 9.442023 10.380164 40 H 12.468782 11.497046 9.144154 8.435018 8.967951 41 H 10.032174 9.047743 6.717445 5.957523 6.530463 42 H 3.746409 3.333368 1.087811 2.178243 2.831470 43 H 4.104969 2.765178 1.092646 2.154550 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549600 4.681389 4.983294 4.275642 3.000195 22 C 4.497818 5.666743 6.088323 5.491800 4.295712 23 C 6.441352 7.632637 8.232585 7.797347 6.665185 24 C 6.550872 7.633632 8.002427 7.399563 6.309558 25 C 7.857326 8.850855 9.100426 8.436803 7.425459 26 C 8.975534 10.005435 10.349178 9.755684 8.735500 27 C 10.202404 11.169336 11.422584 10.784992 9.821830 28 C 10.443458 11.309166 11.391968 10.660129 9.779204 29 C 9.506507 10.308040 10.275829 9.472242 8.633743 30 C 8.180659 9.039457 9.074888 8.289671 7.382255 31 C 11.803547 12.621295 12.643175 11.891684 11.063539 32 H 5.021811 5.271926 5.523861 5.427490 5.116722 33 H 4.325176 5.475814 6.376816 6.266333 5.258430 34 H 1.083521 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857940 4.848900 3.903625 2.691704 37 H 7.299741 8.497361 9.176220 8.811658 7.694078 38 H 9.017153 10.115476 10.597242 10.092854 9.029484 39 H 11.081566 12.072701 12.386773 11.792178 10.817625 40 H 9.924731 10.628701 10.456344 9.588029 8.841289 41 H 7.519061 8.309418 8.230662 7.371296 6.503520 42 H 4.065420 5.020926 5.104233 4.184844 2.930227 43 H 4.462534 5.698782 6.163820 5.500304 4.183984 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790669 2.424663 0.000000 24 C 3.528320 2.224615 1.405561 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025229 4.731375 3.021071 2.508422 1.401764 27 C 7.224387 5.989386 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475758 5.552135 4.973713 3.757727 2.422380 30 C 5.109251 4.167749 3.798423 2.478917 1.402524 31 C 8.799639 7.748810 6.624679 5.695798 4.224710 32 H 6.611563 7.817011 9.852080 10.016956 11.362702 33 H 4.655169 5.274463 6.602648 7.212314 8.656707 34 H 3.878169 4.601827 6.248427 6.588130 7.958085 35 H 6.018832 7.082494 9.175104 8.912291 9.949118 36 H 1.085180 2.089387 4.459094 3.868767 4.927956 37 H 4.837177 3.487728 1.081709 2.240339 2.944186 38 H 6.208628 4.846895 2.715388 2.748210 2.168012 39 H 8.159073 6.877760 5.059501 4.653825 3.405329 40 H 6.957264 6.194236 5.919339 4.625708 3.406472 41 H 4.480388 3.780241 4.073568 2.669513 2.150135 42 H 2.695707 3.887555 6.088618 5.899755 7.095087 43 H 2.765776 3.475529 5.195204 5.372170 6.686633 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496294 13.748199 13.971612 12.973861 11.644133 33 H 9.503949 10.855733 11.417560 10.730633 9.362447 34 H 8.960748 10.242657 10.624291 9.801178 8.455886 35 H 11.193716 12.221404 12.137910 11.005339 9.859055 36 H 6.255532 7.328351 7.317521 6.225298 4.925455 37 H 2.887454 4.221273 5.270614 5.310266 4.321051 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297665 9.448727 9.560107 8.542228 7.254859 43 H 7.694106 8.944985 9.304995 8.497263 7.172207 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835967 4.165617 0.000000 34 H 12.011016 5.237335 3.873651 0.000000 35 H 13.345788 6.167616 7.359437 4.264002 0.000000 36 H 8.635190 6.800922 5.435927 4.512235 5.831818 37 H 6.602455 10.688973 7.209513 6.997509 10.103458 38 H 4.578160 12.493658 9.231122 8.872867 11.470043 39 H 2.673700 14.630559 11.569995 11.053288 13.186736 40 H 2.675654 13.319374 11.362302 10.319881 11.127927 41 H 4.595279 10.900861 8.939553 7.908935 9.001415 42 H 10.883693 4.589117 3.831314 4.537194 6.142370 43 H 10.679708 5.132702 2.758975 4.519877 7.246769 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611296 2.214844 0.000000 39 H 8.329279 4.662299 2.450699 0.000000 40 H 6.549030 6.335652 4.961818 4.307235 0.000000 41 H 4.116985 4.806031 4.304072 4.960228 2.478114 42 H 2.675087 7.062040 8.469916 10.380781 8.881189 43 H 3.313222 6.023199 7.655474 9.765722 9.030518 41 42 43 41 H 0.000000 42 H 6.517879 0.000000 43 H 6.663260 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148717 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763747176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3374 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2529 1384. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000000035 -0.000000015 2 9 -0.000001317 0.000000464 0.000000623 3 9 -0.000000087 -0.000000065 -0.000000113 4 8 -0.000000709 -0.000000034 -0.000000139 5 1 -0.000000748 0.000000089 0.000000068 6 7 -0.000001514 -0.000000438 -0.000000721 7 7 -0.000000917 -0.000000380 -0.000000682 8 7 -0.000000934 -0.000000391 -0.000000614 9 7 0.000000478 0.000000010 0.000000037 10 7 0.000002424 0.000000242 0.000000560 11 6 -0.000001354 -0.000000315 -0.000000720 12 6 -0.000001185 -0.000000382 -0.000000721 13 6 -0.000000540 -0.000000336 -0.000000562 14 6 -0.000000445 -0.000000140 -0.000000085 15 6 -0.000000622 0.000000093 -0.000000017 16 6 -0.000000878 0.000000220 0.000000248 17 6 -0.000001080 0.000000313 0.000000388 18 6 -0.000000818 0.000000267 0.000000466 19 6 -0.000000507 0.000000199 0.000000246 20 6 -0.000000437 -0.000000018 0.000000018 21 6 -0.000000067 -0.000000096 -0.000000140 22 6 0.000000094 0.000000036 0.000000033 23 6 0.000000282 0.000000069 0.000000056 24 6 0.000000552 0.000000024 0.000000154 25 6 0.000000968 0.000000083 0.000000212 26 6 0.000001100 0.000000114 0.000000203 27 6 0.000001461 0.000000177 0.000000357 28 6 0.000001725 0.000000157 0.000000382 29 6 0.000001592 0.000000157 0.000000359 30 6 0.000001223 0.000000094 0.000000264 31 6 0.000002098 0.000000212 0.000000504 32 1 -0.000001500 -0.000000422 -0.000000788 33 1 -0.000001218 -0.000000356 -0.000000653 34 1 -0.000001108 0.000000190 0.000000238 35 1 -0.000000911 0.000000427 0.000000610 36 1 0.000000123 -0.000000046 -0.000000086 37 1 0.000000281 0.000000040 0.000000096 38 1 0.000000895 0.000000085 0.000000210 39 1 0.000001557 0.000000159 0.000000369 40 1 0.000001799 0.000000166 0.000000402 41 1 0.000001129 0.000000103 0.000000233 42 1 -0.000000332 -0.000000347 -0.000000607 43 1 -0.000000397 -0.000000390 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000014 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= 1.82D-12 DEPred=-8.12D-12 R=-2.24D-01 Trust test=-2.24D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 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 --- 0.00046 0.00312 0.00501 0.00625 0.01039 Eigenvalues --- 0.01166 0.01454 0.01533 0.01701 0.01786 Eigenvalues --- 0.01812 0.01821 0.01879 0.02022 0.02064 Eigenvalues --- 0.02065 0.02127 0.02129 0.02133 0.02163 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02244 Eigenvalues --- 0.02293 0.02373 0.02398 0.02465 0.02492 Eigenvalues --- 0.02525 0.03609 0.04680 0.04990 0.05369 Eigenvalues --- 0.05501 0.06200 0.06625 0.07144 0.07266 Eigenvalues --- 0.07724 0.08442 0.09409 0.11540 0.12738 Eigenvalues --- 0.15050 0.15663 0.15817 0.15911 0.15935 Eigenvalues --- 0.15997 0.16005 0.16008 0.16017 0.16113 Eigenvalues --- 0.16190 0.16293 0.18747 0.20910 0.22041 Eigenvalues --- 0.22573 0.22969 0.23274 0.23635 0.23769 Eigenvalues --- 0.23869 0.24012 0.24233 0.24721 0.24959 Eigenvalues --- 0.25147 0.25200 0.25224 0.25803 0.26119 Eigenvalues --- 0.27371 0.28091 0.32059 0.32914 0.34207 Eigenvalues --- 0.34454 0.34712 0.34967 0.35225 0.35318 Eigenvalues --- 0.35357 0.35378 0.35447 0.35531 0.35800 Eigenvalues --- 0.35833 0.35891 0.36285 0.36706 0.39690 Eigenvalues --- 0.40189 0.40558 0.41128 0.41768 0.42375 Eigenvalues --- 0.42972 0.43908 0.44681 0.45547 0.45634 Eigenvalues --- 0.46466 0.46596 0.46683 0.47040 0.48582 Eigenvalues --- 0.49109 0.50944 0.51381 0.51964 0.52145 Eigenvalues --- 0.53652 0.53912 0.54369 0.55563 0.57033 Eigenvalues --- 0.59789 0.65364 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.97203189D-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: 0.64480 0.35520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 0.00000 0.00000 0.00000 3.34980 R2 3.18283 -0.00000 0.00000 -0.00000 -0.00000 3.18283 R3 2.54781 -0.00000 0.00000 -0.00000 -0.00000 2.54781 R4 2.59634 0.00000 0.00000 0.00000 0.00000 2.59634 R5 1.82744 0.00000 -0.00000 0.00000 -0.00000 1.82744 R6 2.66125 -0.00000 -0.00000 0.00000 -0.00000 2.66125 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49610 -0.00000 -0.00000 -0.00000 -0.00000 2.49610 R9 2.55570 0.00000 -0.00000 0.00000 0.00000 2.55570 R10 2.49608 -0.00000 0.00000 -0.00000 -0.00000 2.49608 R11 2.54551 -0.00000 0.00000 -0.00000 0.00000 2.54551 R12 2.72463 0.00000 -0.00000 0.00000 -0.00000 2.72463 R13 2.53684 -0.00000 0.00000 -0.00000 0.00000 2.53684 R14 2.52839 0.00000 -0.00000 0.00000 -0.00000 2.52839 R15 2.19732 -0.00000 0.00000 -0.00000 0.00000 2.19732 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92945 -0.00000 0.00000 -0.00000 0.00000 2.92945 R19 2.05566 0.00000 -0.00000 0.00000 0.00000 2.05566 R20 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R21 2.95656 0.00000 0.00000 -0.00000 0.00000 2.95656 R22 2.79433 -0.00000 0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 -0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 0.00000 0.00000 0.00000 0.00000 2.62176 R26 2.04756 0.00000 -0.00000 0.00000 -0.00000 2.04756 R27 2.63907 -0.00000 -0.00000 -0.00000 -0.00000 2.63907 R28 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R29 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 R30 2.58760 0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 0.00000 -0.00000 0.00000 -0.00000 2.61097 R32 2.05069 0.00000 -0.00000 0.00000 0.00000 2.05069 R33 2.65612 -0.00000 -0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 0.00000 -0.00000 0.00000 0.00000 2.04413 R35 2.78042 -0.00000 -0.00000 -0.00000 -0.00000 2.78042 R36 2.64895 -0.00000 0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R38 2.61948 0.00000 -0.00000 0.00000 0.00000 2.61948 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R41 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R42 2.65024 -0.00000 0.00000 -0.00000 0.00000 2.65024 R43 2.70213 0.00000 -0.00000 0.00000 0.00000 2.70213 R44 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R45 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A3 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A4 1.78560 0.00000 0.00000 0.00000 0.00000 1.78560 A5 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 -0.00000 0.00000 0.00000 2.25423 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01055 -0.00000 -0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 -0.00000 0.00000 -0.00000 -0.00000 2.15137 A11 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A12 1.92550 -0.00000 -0.00000 0.00000 -0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 0.00000 -0.00000 -0.00000 2.14163 A15 1.95829 0.00000 0.00000 0.00000 0.00000 1.95829 A16 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 0.00000 0.00000 0.00000 1.90764 A18 1.92137 -0.00000 -0.00000 -0.00000 -0.00000 1.92137 A19 1.88441 0.00000 -0.00000 0.00000 0.00000 1.88441 A20 1.91347 -0.00000 0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95508 0.00000 0.00000 -0.00000 -0.00000 1.95508 A23 1.95694 -0.00000 -0.00000 0.00000 -0.00000 1.95694 A24 1.93367 -0.00000 -0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 -0.00000 0.00000 -0.00000 1.93345 A26 1.85071 0.00000 0.00000 -0.00000 0.00000 1.85071 A27 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09261 A28 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A29 2.06009 0.00000 0.00000 -0.00000 0.00000 2.06009 A30 2.07448 0.00000 -0.00000 0.00000 0.00000 2.07448 A31 2.13680 -0.00000 -0.00000 -0.00000 -0.00000 2.13680 A32 2.07047 -0.00000 0.00000 -0.00000 0.00000 2.07047 A33 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 A34 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A35 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 0.00000 -0.00000 0.00000 0.00000 2.07548 A37 2.06313 -0.00000 0.00000 -0.00000 -0.00000 2.06313 A38 2.14328 -0.00000 -0.00000 0.00000 0.00000 2.14328 A39 2.07741 -0.00000 0.00000 -0.00000 0.00000 2.07741 A40 2.04826 -0.00000 0.00000 -0.00000 0.00000 2.04826 A41 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A42 2.14683 -0.00000 -0.00000 -0.00000 -0.00000 2.14683 A43 2.23023 0.00000 -0.00000 0.00000 -0.00000 2.23023 A44 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 A45 2.01140 0.00000 0.00000 -0.00000 0.00000 2.01140 A46 1.96679 -0.00000 0.00000 -0.00000 0.00000 1.96679 A47 2.19068 -0.00000 0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12444 A49 1.95016 0.00000 -0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 0.00000 -0.00000 0.00000 2.09843 A51 2.23457 0.00000 -0.00000 0.00000 -0.00000 2.23457 A52 1.99569 -0.00000 0.00000 -0.00000 0.00000 1.99569 A53 2.09942 -0.00000 0.00000 -0.00000 0.00000 2.09942 A54 2.18802 0.00000 -0.00000 0.00000 -0.00000 2.18802 A55 2.12261 0.00000 -0.00000 0.00000 -0.00000 2.12261 A56 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 -0.00000 0.00000 -0.00000 0.00000 2.08024 A58 2.10510 -0.00000 -0.00000 -0.00000 -0.00000 2.10510 A59 2.10932 0.00000 -0.00000 0.00000 -0.00000 2.10932 A60 2.06876 -0.00000 0.00000 -0.00000 0.00000 2.06876 A61 2.08942 0.00000 -0.00000 0.00000 -0.00000 2.08942 A62 2.09901 -0.00000 0.00000 -0.00000 0.00000 2.09901 A63 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A65 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A66 2.09385 0.00000 -0.00000 0.00000 -0.00000 2.09385 A67 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A68 2.09425 -0.00000 0.00000 -0.00000 0.00000 2.09425 A69 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A70 2.10619 0.00000 -0.00000 0.00000 -0.00000 2.10619 A71 2.07937 -0.00000 -0.00000 0.00000 -0.00000 2.07937 A72 2.09763 0.00000 0.00000 -0.00000 0.00000 2.09763 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D1 -0.00663 -0.00000 -0.00000 0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 -0.00000 0.00000 -0.00000 3.08106 D3 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D4 3.13639 0.00000 -0.00000 -0.00000 -0.00000 3.13639 D5 -2.88431 0.00000 -0.00000 0.00000 0.00000 -2.88431 D6 -0.78231 -0.00000 -0.00000 0.00000 -0.00000 -0.78231 D7 1.29611 0.00000 0.00000 0.00000 0.00000 1.29611 D8 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D9 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D10 -0.00449 0.00000 -0.00000 0.00000 0.00000 -0.00449 D11 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D12 -0.00376 0.00000 -0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 -0.00000 -0.00000 -0.00000 -0.00000 -3.11417 D14 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00548 D17 -3.13776 0.00000 0.00000 -0.00000 -0.00000 -3.13776 D18 3.11262 -0.00000 0.00000 0.00000 0.00000 3.11262 D19 -0.03063 0.00000 0.00000 0.00000 0.00000 -0.03063 D20 1.78202 0.00000 -0.00000 0.00000 0.00000 1.78203 D21 -0.33440 0.00000 -0.00000 0.00000 0.00000 -0.33440 D22 -2.41141 0.00000 -0.00000 0.00000 0.00000 -2.41141 D23 -1.32171 0.00000 -0.00000 0.00000 0.00000 -1.32171 D24 2.84505 0.00000 -0.00000 0.00000 0.00000 2.84505 D25 0.76804 0.00000 -0.00000 0.00000 0.00000 0.76804 D26 0.01004 0.00000 0.00000 -0.00000 0.00000 0.01004 D27 -3.07997 0.00000 0.00000 -0.00000 0.00000 -3.07997 D28 -0.00900 -0.00000 -0.00000 -0.00000 -0.00000 -0.00900 D29 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D30 1.14070 0.00000 -0.00000 0.00000 -0.00000 1.14070 D31 -0.97535 0.00000 -0.00000 0.00000 0.00000 -0.97535 D32 -3.02430 0.00000 -0.00000 0.00000 -0.00000 -3.02430 D33 -3.05084 -0.00000 -0.00000 0.00000 -0.00000 -3.05084 D34 1.11629 -0.00000 -0.00000 0.00000 -0.00000 1.11629 D35 -0.93266 -0.00000 -0.00000 0.00000 -0.00000 -0.93266 D36 -0.96255 -0.00000 -0.00000 0.00000 -0.00000 -0.96255 D37 -3.07860 -0.00000 -0.00000 0.00000 -0.00000 -3.07860 D38 1.15563 -0.00000 -0.00000 0.00000 -0.00000 1.15563 D39 -0.04266 -0.00000 -0.00000 -0.00000 -0.00000 -0.04266 D40 -3.12978 0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D41 2.00155 -0.00000 -0.00000 -0.00000 -0.00000 2.00155 D42 -1.08557 -0.00000 -0.00000 -0.00000 -0.00000 -1.08557 D43 -2.18264 0.00000 -0.00000 -0.00000 -0.00000 -2.18264 D44 1.01342 0.00000 -0.00000 -0.00000 -0.00000 1.01342 D45 0.11028 0.00000 0.00000 -0.00000 0.00000 0.11028 D46 -3.02629 0.00000 0.00000 -0.00000 0.00000 -3.02629 D47 -1.93497 0.00000 0.00000 -0.00000 0.00000 -1.93496 D48 1.21165 -0.00000 0.00000 -0.00000 0.00000 1.21165 D49 2.24908 0.00000 0.00000 -0.00000 0.00000 2.24909 D50 -0.88749 0.00000 0.00000 -0.00000 0.00000 -0.88749 D51 -3.11102 0.00000 0.00000 -0.00000 0.00000 -3.11102 D52 -0.02790 0.00000 0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 0.00000 0.00000 -0.00000 -0.00000 -0.02176 D54 3.06136 0.00000 -0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 -0.00000 -0.00000 -0.00000 0.05414 D56 -3.12586 -0.00000 -0.00000 0.00000 -0.00000 -3.12586 D57 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D58 0.06923 -0.00000 -0.00000 0.00000 -0.00000 0.06923 D59 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D60 -0.05358 -0.00000 0.00000 -0.00000 0.00000 -0.05358 D61 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D62 -3.13895 -0.00000 0.00000 -0.00000 0.00000 -3.13895 D63 -3.10966 0.00000 -0.00000 0.00000 -0.00000 -3.10966 D64 0.08507 -0.00000 -0.00000 0.00000 -0.00000 0.08507 D65 0.08401 -0.00000 -0.00000 0.00000 -0.00000 0.08401 D66 -3.00444 -0.00000 -0.00000 0.00000 -0.00000 -3.00444 D67 -0.03692 0.00000 0.00000 -0.00000 0.00000 -0.03692 D68 3.04896 0.00000 0.00000 -0.00000 0.00000 3.04896 D69 3.06295 0.00000 0.00000 0.00000 0.00000 3.06295 D70 -0.03941 0.00000 0.00000 -0.00000 0.00000 -0.03941 D71 0.07826 0.00000 -0.00000 -0.00000 -0.00000 0.07826 D72 -3.12181 -0.00000 -0.00000 -0.00000 -0.00000 -3.12181 D73 -3.06828 0.00000 -0.00000 -0.00000 -0.00000 -3.06828 D74 0.01484 0.00000 -0.00000 -0.00000 -0.00000 0.01484 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 3.13543 -0.00000 -0.00000 -0.00000 -0.00000 3.13543 D77 -3.13033 0.00000 0.00000 0.00000 0.00000 -3.13033 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D79 -3.08538 0.00000 0.00001 0.00000 0.00001 -3.08536 D80 0.05653 0.00000 0.00001 -0.00000 0.00001 0.05655 D81 0.06678 0.00000 0.00001 0.00000 0.00001 0.06680 D82 -3.07449 0.00000 0.00001 0.00000 0.00001 -3.07448 D83 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D86 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13436 D87 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D88 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 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 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13604 -0.00000 -0.00000 -0.00000 -0.00000 3.13604 D94 -0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00402 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D97 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D98 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D102 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D104 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D105 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.790430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191089 5.353121 7.722420 2 9 0 -0.345951 7.427534 1.440816 3 9 0 2.937928 10.161920 4.811279 4 8 0 2.709224 5.928211 5.037445 5 1 0 1.762692 5.737765 4.982920 6 7 0 5.190718 6.074243 1.646473 7 7 0 4.918948 8.140721 2.528121 8 7 0 4.747448 7.191993 3.476565 9 7 0 1.873031 7.725544 8.747425 10 7 0 -0.087978 9.148333 15.955434 11 6 0 5.182508 7.419803 1.453173 12 6 0 4.908907 5.970249 2.932741 13 6 0 4.402072 7.547491 4.830506 14 6 0 2.898129 7.320670 5.130208 15 6 0 2.004722 8.102933 4.111536 16 6 0 1.189330 7.401613 3.217334 17 6 0 0.433744 8.115842 2.298760 18 6 0 0.416018 9.512176 2.283202 19 6 0 1.251642 10.201947 3.145101 20 6 0 2.037195 9.495470 4.016176 21 6 0 2.545282 7.842655 6.467956 22 6 0 2.193870 7.120994 7.592553 23 6 0 1.764574 5.501290 9.345051 24 6 0 1.638398 6.847419 9.729260 25 6 0 1.270645 7.318363 11.073802 26 6 0 1.083763 6.426704 12.139148 27 6 0 0.734290 6.892971 13.396893 28 6 0 0.567068 8.268795 13.606112 29 6 0 0.753719 9.169878 12.547778 30 6 0 1.102569 8.693108 11.294939 31 6 0 0.205928 8.753789 14.901870 32 1 0 5.382469 7.883026 0.496230 33 1 0 4.813880 5.059230 3.505424 34 1 0 1.165348 6.319022 3.179411 35 1 0 -0.295268 10.011146 1.624891 36 1 0 2.555505 8.920425 6.594149 37 1 0 1.616516 4.618296 9.952089 38 1 0 1.213251 5.359025 12.000072 39 1 0 0.591780 6.198215 14.217156 40 1 0 0.624212 10.233970 12.712526 41 1 0 1.248140 9.382046 10.470654 42 1 0 4.657146 8.595560 4.971293 43 1 0 4.980495 6.932493 5.524105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085076 0.000000 3 F 5.670720 5.442494 0.000000 4 O 2.794331 4.951545 4.245910 0.000000 5 H 2.799346 4.455131 4.580807 0.967040 0.000000 6 N 6.814317 5.703367 5.639163 4.204501 4.795462 7 N 6.495589 5.423101 3.636275 4.009337 4.664996 8 N 5.286181 5.490215 3.725089 2.861442 3.645910 9 N 2.603879 7.641938 4.750071 4.206373 4.258513 10 N 9.347743 14.618544 11.592052 11.721605 11.638429 11 C 7.247291 5.528478 4.882030 4.603149 5.194565 12 C 5.541517 5.653588 4.998377 3.044692 3.762440 13 C 4.250515 5.835076 2.996552 2.351729 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542541 3.621405 2.366419 2.466383 2.532175 16 C 5.049321 2.348143 3.635595 2.791737 2.492875 17 C 6.335375 1.348243 4.095134 4.178987 3.824404 18 C 7.073451 2.374014 3.629514 5.068476 4.831996 19 C 6.733908 3.626879 2.370931 4.895950 4.854654 20 C 5.560484 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814093 2.877106 2.395482 2.692275 22 C 1.772639 6.662471 4.187641 2.866513 2.984866 23 C 1.684281 8.404860 6.607066 4.430587 4.368537 24 C 2.562382 8.542392 6.071345 4.899464 4.875913 25 C 3.992638 9.768302 7.077065 6.359217 6.311834 26 C 4.678273 10.839744 8.431336 7.302384 7.221301 27 C 6.057479 12.016674 9.447477 8.643582 8.554944 28 C 6.764350 12.228481 9.303440 9.137244 9.066150 29 C 6.318049 11.296443 8.099897 8.410559 8.368065 30 C 5.010317 10.040101 6.896652 7.027249 7.000814 31 C 8.188402 13.537485 10.548303 10.562068 10.483583 32 H 8.294766 5.823617 5.457911 5.620514 6.151042 33 H 4.974782 6.041136 5.591234 2.744411 3.457333 34 H 4.756473 2.556470 4.535736 2.447157 1.986787 35 H 8.065918 2.590657 4.541955 6.110880 5.811484 36 H 3.759182 6.099509 2.205943 3.376433 3.654304 37 H 2.416925 9.175230 7.675013 5.202270 5.095804 38 H 4.387997 10.872338 8.815955 7.144235 7.048813 39 H 6.741926 12.869554 10.473103 9.424626 9.319559 40 H 7.153946 11.656274 8.233358 9.043987 9.014367 41 H 4.967312 9.375458 5.957526 6.601781 6.607631 42 H 4.915644 6.233741 2.331265 3.303563 4.067554 43 H 3.886874 6.729736 3.887081 2.530631 3.474840 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009828 6.937559 6.027347 0.000000 10 N 15.558310 14.365839 13.525191 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015748 15.526797 12 C 1.320877 2.207887 1.347024 6.790298 14.305930 13 C 3.595899 2.433117 1.441811 4.665833 12.103192 14 C 4.352695 3.395151 2.484165 3.781402 11.377289 15 C 4.510287 3.316827 2.958977 4.653088 12.072704 16 C 4.498958 3.864110 3.573702 5.581602 12.920593 17 C 5.217510 4.491133 4.566045 6.618848 13.705582 18 C 5.917987 4.713518 5.056545 6.863025 13.686355 19 C 5.899165 4.251876 4.624970 6.156681 12.923208 20 C 5.221589 3.514848 3.597590 5.054137 12.131890 21 C 5.776877 4.609277 3.771116 2.379415 9.932326 22 C 6.740375 5.840750 4.844292 1.342440 8.902512 23 C 8.445996 7.961609 6.796702 2.305694 7.773675 24 C 8.862743 8.018170 6.991504 1.337967 6.858558 25 C 10.285394 9.328186 8.355965 2.437355 5.387483 26 C 11.273310 10.488963 9.436557 3.716681 4.831592 27 C 12.593746 11.713175 10.705502 4.858752 3.508406 28 C 13.008734 11.902821 11.011031 5.060386 2.592679 29 C 12.169978 10.899625 10.106869 4.216829 3.510134 30 C 10.801125 9.577420 8.755882 2.831894 4.831651 31 C 14.412968 13.255116 12.393637 6.458617 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447303 33 H 2.151269 3.234462 2.133993 6.575438 13.991130 34 H 4.314327 4.222828 3.698895 5.786354 13.145440 35 H 6.752460 5.612696 6.066737 7.788195 14.357990 36 H 6.286859 4.767220 4.184665 2.555407 9.730036 37 H 9.158491 8.856005 7.639311 3.342454 7.711464 38 H 11.114351 10.544567 9.407471 4.076204 5.630003 39 H 13.386100 12.614724 11.559303 5.821709 3.490971 40 H 12.673351 11.249380 10.562087 4.855284 3.493175 41 H 10.215266 8.837396 8.121501 2.470630 5.650012 42 H 4.206681 2.498902 2.052405 4.771519 11.978026 43 H 3.977036 3.231026 2.077035 4.546982 11.807285 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270433 1.550199 0.000000 15 C 4.199034 3.791067 2.563732 1.564546 0.000000 16 C 4.365555 3.995629 3.597960 2.566248 1.398682 17 C 4.873422 5.003258 4.741349 3.837002 2.398811 18 C 5.271281 5.757882 5.122243 4.366808 2.802276 19 C 5.104376 5.597138 4.451060 3.866953 2.430429 20 C 4.557452 4.674158 3.170236 2.590758 1.396176 21 C 5.681709 4.646545 2.493198 1.478695 2.431597 22 C 6.834708 5.514480 3.561876 2.568851 3.621803 23 C 8.811624 7.157128 5.614665 4.728636 5.849436 24 C 9.021195 7.593309 5.667962 4.791886 5.767957 25 C 10.386023 9.018384 6.988353 6.162388 7.044684 26 C 11.488082 9.979881 8.104541 7.294953 8.252301 27 C 12.756044 11.303864 9.341521 8.555887 9.449649 28 C 13.027548 11.749712 9.604103 8.841591 9.604235 29 C 12.073408 10.952267 8.689011 7.939673 8.594973 30 C 10.729751 9.582721 7.347656 6.565937 7.263846 31 C 14.401852 13.157742 10.977029 10.236560 10.958585 32 H 1.081804 3.133618 4.456424 5.287906 4.952572 33 H 3.149592 1.080256 2.849012 3.379961 4.186032 34 H 4.508791 3.767854 3.835575 2.794894 2.180767 35 H 6.062225 6.717348 6.197626 5.451944 3.887755 36 H 5.965119 5.258132 2.899171 2.195388 2.671146 37 H 9.633084 7.870125 6.524578 5.674142 6.812155 38 H 11.455955 9.810605 8.146204 7.340429 8.389545 39 H 13.619337 12.084188 10.219984 9.442022 10.380169 40 H 12.468786 11.497049 9.144158 8.435020 8.967952 41 H 10.032179 9.047747 6.717452 5.957525 6.530462 42 H 3.746409 3.333368 1.087811 2.178243 2.831469 43 H 4.104969 2.765178 1.092646 2.154550 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549601 4.681390 4.983295 4.275643 3.000196 22 C 4.497820 5.666745 6.088326 5.491802 4.295713 23 C 6.441355 7.632641 8.232589 7.797349 6.665187 24 C 6.550875 7.633637 8.002432 7.399566 6.309560 25 C 7.857330 8.850861 9.100432 8.436807 7.425462 26 C 8.975542 10.005446 10.349188 9.755691 8.735504 27 C 10.202412 11.169346 11.422594 10.784999 9.821834 28 C 10.443463 11.309172 11.391976 10.660135 9.779207 29 C 9.506508 10.308042 10.275832 9.472245 8.633745 30 C 8.180659 9.039458 9.074890 8.289673 7.382256 31 C 11.803552 12.621302 12.643183 11.891690 11.063543 32 H 5.021811 5.271926 5.523861 5.427490 5.116723 33 H 4.325173 5.475811 6.376813 6.266331 5.258429 34 H 1.083521 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857941 4.848901 3.903626 2.691704 37 H 7.299744 8.497365 9.176223 8.811661 7.694079 38 H 9.017163 10.115490 10.597255 10.092863 9.029489 39 H 11.081575 12.072714 12.386787 11.792187 10.817630 40 H 9.924730 10.628700 10.456344 9.588029 8.841290 41 H 7.519058 8.309414 8.230658 7.371294 6.503520 42 H 4.065419 5.020925 5.104232 4.184843 2.930227 43 H 4.462533 5.698782 6.163820 5.500303 4.183984 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790669 2.424663 0.000000 24 C 3.528319 2.224615 1.405560 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025228 4.731374 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419448 6.334574 5.220129 4.265916 2.794805 29 C 6.475759 5.552136 4.973713 3.757727 2.422380 30 C 5.109252 4.167750 3.798422 2.478917 1.402524 31 C 8.799640 7.748810 6.624679 5.695798 4.224710 32 H 6.611564 7.817011 9.852080 10.016956 11.362701 33 H 4.655168 5.274462 6.602645 7.212311 8.656705 34 H 3.878170 4.601829 6.248430 6.588133 7.958089 35 H 6.018833 7.082497 9.175109 8.912296 9.949125 36 H 1.085180 2.089387 4.459094 3.868767 4.927957 37 H 4.837177 3.487728 1.081709 2.240339 2.944185 38 H 6.208626 4.846894 2.715388 2.748209 2.168012 39 H 8.159072 6.877760 5.059501 4.653825 3.405328 40 H 6.957266 6.194236 5.919338 4.625708 3.406472 41 H 4.480390 3.780242 4.073568 2.669513 2.150135 42 H 2.695707 3.887554 6.088616 5.899753 7.095086 43 H 2.765775 3.475527 5.195202 5.372167 6.686630 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496291 13.748196 13.971611 12.973863 11.644136 33 H 9.503943 10.855727 11.417557 10.730633 9.362448 34 H 8.960755 10.242664 10.624295 9.801179 8.455886 35 H 11.193728 12.221418 12.137919 11.005343 9.859057 36 H 6.255532 7.328350 7.317522 6.225300 4.925456 37 H 2.887454 4.221273 5.270613 5.310265 4.321050 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297659 9.448722 9.560105 8.542231 7.254862 43 H 7.694097 8.944977 9.304992 8.497264 7.172210 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835964 4.165618 0.000000 34 H 12.011021 5.237335 3.873647 0.000000 35 H 13.345798 6.167615 7.359434 4.264002 0.000000 36 H 8.635190 6.800922 5.435927 4.512235 5.831819 37 H 6.602454 10.688973 7.209510 6.997512 10.103463 38 H 4.578160 12.493653 9.231113 8.872877 11.470059 39 H 2.673700 14.630554 11.569987 11.053297 13.186752 40 H 2.675654 13.319378 11.362305 10.319880 11.127926 41 H 4.595279 10.900867 8.939557 7.908931 9.001411 42 H 10.883692 4.589117 3.831314 4.537193 6.142369 43 H 10.679705 5.132702 2.758976 4.519877 7.246769 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611295 2.214845 0.000000 39 H 8.329278 4.662298 2.450699 0.000000 40 H 6.549033 6.335650 4.961818 4.307235 0.000000 41 H 4.116988 4.806030 4.304072 4.960228 2.478114 42 H 2.675087 7.062039 8.469906 10.380773 8.881195 43 H 3.313222 6.023197 7.655461 9.765711 9.030523 41 42 43 41 H 0.000000 42 H 6.517888 0.000000 43 H 6.663268 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148718 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763237815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2035 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1773 1233. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000173 -0.000000011 0.000000087 2 9 -0.000001349 0.000000428 0.000000584 3 9 -0.000000117 -0.000000069 -0.000000139 4 8 -0.000000754 -0.000000074 -0.000000148 5 1 -0.000000698 0.000000098 0.000000068 6 7 -0.000001503 -0.000000464 -0.000000722 7 7 -0.000000937 -0.000000366 -0.000000674 8 7 -0.000000913 -0.000000403 -0.000000644 9 7 0.000000486 -0.000000146 0.000000024 10 7 0.000002416 0.000000252 0.000000583 11 6 -0.000001360 -0.000000315 -0.000000706 12 6 -0.000001204 -0.000000379 -0.000000693 13 6 -0.000000510 -0.000000308 -0.000000511 14 6 -0.000000516 -0.000000117 -0.000000006 15 6 -0.000000541 -0.000000028 0.000000072 16 6 -0.000000884 0.000000240 0.000000243 17 6 -0.000001096 0.000000174 0.000000406 18 6 -0.000000994 -0.000000049 0.000000270 19 6 -0.000000444 0.000001018 0.000000307 20 6 -0.000000272 -0.000000310 0.000000171 21 6 -0.000000117 -0.000000110 0.000000000 22 6 0.000000117 0.000000142 -0.000000044 23 6 0.000000302 0.000000075 -0.000000036 24 6 0.000000565 0.000000130 0.000000055 25 6 0.000000980 0.000000055 0.000000190 26 6 0.000001089 0.000000113 0.000000220 27 6 0.000001443 0.000000236 0.000000352 28 6 0.000001712 0.000000196 0.000000421 29 6 0.000001595 0.000000102 0.000000425 30 6 0.000001224 0.000000120 0.000000297 31 6 0.000002142 0.000000153 0.000000353 32 1 -0.000001504 -0.000000422 -0.000000792 33 1 -0.000001211 -0.000000346 -0.000000672 34 1 -0.000001105 0.000000195 0.000000228 35 1 -0.000000936 0.000000481 0.000000588 36 1 0.000000130 -0.000000131 -0.000000096 37 1 0.000000293 0.000000086 0.000000073 38 1 0.000000874 0.000000094 0.000000204 39 1 0.000001540 0.000000156 0.000000348 40 1 0.000001823 0.000000151 0.000000392 41 1 0.000001149 0.000000099 0.000000241 42 1 -0.000000327 -0.000000364 -0.000000614 43 1 -0.000000413 -0.000000382 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000064 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= -7.28D-12 DEPred=-1.79D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 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 --- 0.00047 0.00325 0.00492 0.00639 0.01026 Eigenvalues --- 0.01156 0.01462 0.01532 0.01700 0.01744 Eigenvalues --- 0.01786 0.01814 0.01897 0.02027 0.02063 Eigenvalues --- 0.02064 0.02117 0.02128 0.02132 0.02167 Eigenvalues --- 0.02170 0.02175 0.02200 0.02207 0.02250 Eigenvalues --- 0.02296 0.02374 0.02398 0.02460 0.02492 Eigenvalues --- 0.02524 0.03623 0.04689 0.04979 0.05358 Eigenvalues --- 0.05491 0.06149 0.06626 0.07159 0.07273 Eigenvalues --- 0.07716 0.08441 0.09421 0.11963 0.12670 Eigenvalues --- 0.15035 0.15646 0.15806 0.15895 0.15939 Eigenvalues --- 0.15998 0.16005 0.16008 0.16019 0.16123 Eigenvalues --- 0.16202 0.16303 0.18658 0.20681 0.22037 Eigenvalues --- 0.22579 0.22954 0.23263 0.23609 0.23761 Eigenvalues --- 0.23887 0.24027 0.24269 0.24708 0.24956 Eigenvalues --- 0.25144 0.25186 0.25209 0.25804 0.26153 Eigenvalues --- 0.27377 0.28091 0.32081 0.33019 0.34190 Eigenvalues --- 0.34456 0.34709 0.34969 0.35229 0.35314 Eigenvalues --- 0.35353 0.35371 0.35447 0.35533 0.35802 Eigenvalues --- 0.35872 0.35888 0.36282 0.36655 0.39684 Eigenvalues --- 0.40113 0.40451 0.41070 0.41755 0.42377 Eigenvalues --- 0.42931 0.43966 0.44614 0.45539 0.45760 Eigenvalues --- 0.46482 0.46558 0.46669 0.47062 0.48781 Eigenvalues --- 0.49068 0.50779 0.51334 0.52017 0.52152 Eigenvalues --- 0.53629 0.53990 0.54354 0.55709 0.57090 Eigenvalues --- 0.59807 0.65472 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.32870103D-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: 0.29376 0.70624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 -0.00000 -0.00000 -0.00000 -0.00000 3.34980 R2 3.18283 -0.00000 0.00000 -0.00000 -0.00000 3.18283 R3 2.54781 0.00000 0.00000 0.00000 0.00000 2.54781 R4 2.59634 0.00000 -0.00000 0.00000 0.00000 2.59634 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.66125 -0.00000 0.00000 -0.00000 -0.00000 2.66125 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49610 -0.00000 0.00000 -0.00000 0.00000 2.49610 R9 2.55570 0.00000 -0.00000 0.00000 -0.00000 2.55570 R10 2.49608 -0.00000 0.00000 -0.00000 0.00000 2.49608 R11 2.54551 -0.00000 -0.00000 -0.00000 -0.00000 2.54551 R12 2.72463 0.00000 0.00000 0.00000 0.00000 2.72463 R13 2.53684 -0.00000 -0.00000 0.00000 -0.00000 2.53684 R14 2.52839 -0.00000 0.00000 -0.00000 -0.00000 2.52839 R15 2.19732 0.00000 -0.00000 0.00000 0.00000 2.19732 R16 2.04431 0.00000 -0.00000 0.00000 0.00000 2.04431 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92945 0.00000 -0.00000 0.00000 0.00000 2.92945 R19 2.05566 -0.00000 -0.00000 -0.00000 -0.00000 2.05566 R20 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R21 2.95656 -0.00000 -0.00000 0.00000 0.00000 2.95656 R22 2.79433 -0.00000 0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 0.00000 0.00000 -0.00000 0.00000 2.63839 R25 2.62176 -0.00000 -0.00000 -0.00000 -0.00000 2.62176 R26 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.63907 0.00000 0.00000 -0.00000 0.00000 2.63907 R28 2.61638 0.00000 -0.00000 0.00000 0.00000 2.61638 R29 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.61097 -0.00000 0.00000 -0.00000 -0.00000 2.61097 R32 2.05069 -0.00000 -0.00000 -0.00000 -0.00000 2.05069 R33 2.65612 -0.00000 0.00000 0.00000 0.00000 2.65612 R34 2.04413 -0.00000 -0.00000 -0.00000 -0.00000 2.04413 R35 2.78042 -0.00000 0.00000 -0.00000 0.00000 2.78042 R36 2.64895 -0.00000 0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 0.00000 0.00000 0.00000 2.65039 R38 2.61948 -0.00000 -0.00000 0.00000 -0.00000 2.61948 R39 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 R40 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R41 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R42 2.65024 -0.00000 -0.00000 -0.00000 -0.00000 2.65024 R43 2.70213 -0.00000 -0.00000 -0.00000 -0.00000 2.70213 R44 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R45 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 A1 1.55404 -0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A3 1.78760 -0.00000 -0.00000 0.00000 -0.00000 1.78760 A4 1.78560 -0.00000 -0.00000 0.00000 -0.00000 1.78560 A5 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A6 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 -0.00000 0.00000 -0.00000 2.25423 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01055 -0.00000 0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 -0.00000 0.00000 -0.00000 0.00000 2.15137 A11 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A12 1.92550 0.00000 0.00000 -0.00000 -0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 0.00000 -0.00000 0.00000 2.14163 A15 1.95829 -0.00000 -0.00000 -0.00000 -0.00000 1.95829 A16 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 -0.00000 0.00000 0.00000 1.90764 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88441 0.00000 -0.00000 0.00000 0.00000 1.88441 A20 1.91347 -0.00000 0.00000 -0.00000 0.00000 1.91347 A21 1.83597 0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95508 -0.00000 0.00000 0.00000 0.00000 1.95508 A23 1.95694 0.00000 0.00000 -0.00000 0.00000 1.95694 A24 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 0.00000 -0.00000 0.00000 1.93345 A26 1.85071 0.00000 -0.00000 0.00000 -0.00000 1.85071 A27 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A28 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A29 2.06009 0.00000 -0.00000 0.00000 -0.00000 2.06009 A30 2.07448 0.00000 -0.00000 -0.00000 -0.00000 2.07448 A31 2.13680 -0.00000 0.00000 0.00000 0.00000 2.13680 A32 2.07047 -0.00000 -0.00000 -0.00000 -0.00000 2.07047 A33 2.06400 -0.00000 -0.00000 0.00000 -0.00000 2.06400 A34 2.08980 0.00000 -0.00000 0.00000 0.00000 2.08980 A35 2.12824 -0.00000 0.00000 -0.00000 0.00000 2.12824 A36 2.07548 0.00000 -0.00000 0.00000 0.00000 2.07548 A37 2.06313 -0.00000 0.00000 -0.00000 -0.00000 2.06313 A38 2.14328 -0.00000 -0.00000 -0.00000 -0.00000 2.14328 A39 2.07741 -0.00000 -0.00000 -0.00000 -0.00000 2.07741 A40 2.04826 -0.00000 -0.00000 -0.00000 -0.00000 2.04826 A41 2.08746 -0.00000 -0.00000 -0.00000 -0.00000 2.08746 A42 2.14683 0.00000 0.00000 0.00000 0.00000 2.14683 A43 2.23023 -0.00000 0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 0.00000 -0.00000 -0.00000 -0.00000 2.04154 A45 2.01140 0.00000 -0.00000 0.00000 0.00000 2.01140 A46 1.96679 0.00000 -0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 0.00000 0.00000 0.00000 2.19068 A48 2.12444 -0.00000 -0.00000 0.00000 -0.00000 2.12444 A49 1.95016 0.00000 -0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A51 2.23457 -0.00000 0.00000 -0.00000 0.00000 2.23457 A52 1.99569 -0.00000 -0.00000 -0.00000 -0.00000 1.99569 A53 2.09942 0.00000 -0.00000 0.00000 -0.00000 2.09942 A54 2.18802 -0.00000 0.00000 -0.00000 0.00000 2.18802 A55 2.12261 -0.00000 0.00000 -0.00000 0.00000 2.12261 A56 2.08034 0.00000 -0.00000 0.00000 -0.00000 2.08034 A57 2.08024 -0.00000 -0.00000 -0.00000 -0.00000 2.08024 A58 2.10510 -0.00000 0.00000 -0.00000 0.00000 2.10510 A59 2.10932 0.00000 0.00000 0.00000 0.00000 2.10932 A60 2.06876 0.00000 -0.00000 -0.00000 -0.00000 2.06876 A61 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 -0.00000 -0.00000 2.09901 A63 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A64 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A65 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A66 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A67 2.08854 0.00000 0.00000 -0.00000 0.00000 2.08854 A68 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A69 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A70 2.10619 -0.00000 0.00000 0.00000 0.00000 2.10619 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 0.00000 -0.00000 0.00000 -0.00000 2.09763 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D1 -0.00663 0.00000 0.00000 -0.00000 0.00000 -0.00663 D2 3.08106 0.00000 0.00000 0.00000 0.00000 3.08106 D3 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D4 3.13639 -0.00000 0.00000 0.00000 0.00000 3.13639 D5 -2.88431 0.00000 -0.00000 0.00000 0.00000 -2.88431 D6 -0.78231 -0.00000 0.00000 0.00000 0.00000 -0.78231 D7 1.29611 -0.00000 -0.00000 0.00000 0.00000 1.29611 D8 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D9 3.13623 0.00000 0.00000 -0.00000 0.00000 3.13623 D10 -0.00449 0.00000 -0.00000 0.00000 -0.00000 -0.00449 D11 3.13884 -0.00000 0.00000 -0.00000 0.00000 3.13884 D12 -0.00376 0.00000 -0.00000 0.00000 -0.00000 -0.00376 D13 -3.11417 0.00000 0.00000 -0.00000 -0.00000 -3.11417 D14 0.00097 -0.00000 0.00000 -0.00000 0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 -0.00000 0.00000 -0.00000 0.00000 0.00548 D17 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D18 3.11262 -0.00000 -0.00000 0.00000 0.00000 3.11262 D19 -0.03063 0.00000 -0.00000 0.00000 0.00000 -0.03063 D20 1.78203 -0.00000 -0.00000 0.00000 0.00000 1.78203 D21 -0.33440 0.00000 -0.00000 0.00000 0.00000 -0.33439 D22 -2.41141 0.00000 -0.00000 0.00000 0.00000 -2.41141 D23 -1.32171 -0.00000 -0.00000 0.00000 0.00000 -1.32171 D24 2.84505 0.00000 -0.00000 0.00000 0.00000 2.84505 D25 0.76804 0.00000 -0.00000 0.00000 0.00000 0.76804 D26 0.01004 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D27 -3.07997 -0.00000 -0.00000 -0.00000 -0.00000 -3.07997 D28 -0.00900 0.00000 0.00000 0.00000 0.00000 -0.00900 D29 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D30 1.14070 0.00000 0.00000 0.00000 0.00000 1.14070 D31 -0.97535 0.00000 -0.00000 0.00000 0.00000 -0.97535 D32 -3.02430 0.00000 0.00000 0.00000 0.00000 -3.02430 D33 -3.05084 -0.00000 0.00000 -0.00000 -0.00000 -3.05084 D34 1.11629 -0.00000 0.00000 -0.00000 -0.00000 1.11629 D35 -0.93266 -0.00000 0.00000 -0.00000 0.00000 -0.93266 D36 -0.96255 -0.00000 0.00000 -0.00000 0.00000 -0.96255 D37 -3.07860 0.00000 0.00000 -0.00000 -0.00000 -3.07860 D38 1.15563 0.00000 0.00000 -0.00000 0.00000 1.15563 D39 -0.04266 -0.00000 0.00000 -0.00000 0.00000 -0.04266 D40 -3.12978 -0.00000 0.00000 -0.00000 0.00000 -3.12978 D41 2.00155 0.00000 0.00000 -0.00000 0.00000 2.00155 D42 -1.08557 -0.00000 0.00000 -0.00000 0.00000 -1.08557 D43 -2.18264 0.00000 0.00000 -0.00000 0.00000 -2.18264 D44 1.01342 -0.00000 0.00000 -0.00000 0.00000 1.01342 D45 0.11028 -0.00000 -0.00000 0.00000 -0.00000 0.11028 D46 -3.02629 -0.00000 -0.00000 -0.00000 -0.00000 -3.02629 D47 -1.93496 -0.00000 -0.00000 -0.00000 -0.00000 -1.93497 D48 1.21165 -0.00000 -0.00000 -0.00000 -0.00000 1.21165 D49 2.24909 -0.00000 -0.00000 0.00000 -0.00000 2.24909 D50 -0.88749 -0.00000 -0.00000 0.00000 -0.00000 -0.88749 D51 -3.11102 -0.00000 -0.00000 0.00000 -0.00000 -3.11102 D52 -0.02790 -0.00000 -0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 -0.00000 0.00000 0.00000 0.00000 -0.02176 D54 3.06136 0.00000 -0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 0.00000 -0.00000 -0.00000 0.05414 D56 -3.12586 0.00000 0.00000 -0.00000 -0.00000 -3.12586 D57 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03395 D58 0.06923 0.00000 0.00000 -0.00000 -0.00000 0.06923 D59 3.13936 -0.00000 0.00000 0.00000 0.00000 3.13936 D60 -0.05358 0.00000 -0.00000 0.00000 0.00000 -0.05358 D61 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D62 -3.13895 -0.00000 -0.00000 0.00000 0.00000 -3.13895 D63 -3.10966 0.00000 0.00000 -0.00000 -0.00000 -3.10966 D64 0.08507 0.00000 0.00000 -0.00000 -0.00000 0.08507 D65 0.08401 -0.00000 0.00000 -0.00000 -0.00000 0.08401 D66 -3.00444 -0.00000 0.00000 -0.00000 -0.00000 -3.00444 D67 -0.03692 0.00000 -0.00000 0.00000 0.00000 -0.03692 D68 3.04896 0.00000 -0.00000 0.00000 0.00000 3.04896 D69 3.06295 0.00000 -0.00000 0.00000 0.00000 3.06295 D70 -0.03941 -0.00000 -0.00000 0.00000 0.00000 -0.03941 D71 0.07826 -0.00000 0.00000 -0.00000 0.00000 0.07826 D72 -3.12181 -0.00000 0.00000 -0.00000 0.00000 -3.12181 D73 -3.06828 -0.00000 0.00000 -0.00000 0.00000 -3.06828 D74 0.01484 -0.00000 0.00000 -0.00000 0.00000 0.01484 D75 0.00385 0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D77 -3.13033 -0.00000 -0.00000 -0.00000 -0.00000 -3.13033 D78 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D79 -3.08536 -0.00000 -0.00001 0.00000 -0.00001 -3.08537 D80 0.05655 -0.00000 -0.00001 0.00000 -0.00001 0.05654 D81 0.06680 -0.00000 -0.00001 -0.00000 -0.00001 0.06679 D82 -3.07448 -0.00000 -0.00001 -0.00000 -0.00001 -3.07449 D83 -3.13889 0.00000 0.00000 -0.00000 0.00000 -3.13889 D84 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D85 0.00239 0.00000 -0.00000 -0.00000 -0.00000 0.00239 D86 -3.13436 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D87 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D88 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D89 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 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 -3.14089 -0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13604 0.00000 0.00000 0.00000 0.00000 3.13604 D94 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 D97 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D98 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D102 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14069 0.00000 -0.00000 0.00000 0.00000 3.14069 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.866617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191093 5.353121 7.722421 2 9 0 -0.345953 7.427529 1.440819 3 9 0 2.937926 10.161920 4.811279 4 8 0 2.709228 5.928211 5.037446 5 1 0 1.762696 5.737763 4.982920 6 7 0 5.190718 6.074246 1.646472 7 7 0 4.918947 8.140723 2.528120 8 7 0 4.747449 7.191996 3.476564 9 7 0 1.873033 7.725543 8.747425 10 7 0 -0.087980 9.148334 15.955433 11 6 0 5.182507 7.419806 1.453171 12 6 0 4.908908 5.970251 2.932739 13 6 0 4.402073 7.547494 4.830505 14 6 0 2.898130 7.320670 5.130208 15 6 0 2.004722 8.102932 4.111537 16 6 0 1.189330 7.401610 3.217336 17 6 0 0.433742 8.115838 2.298762 18 6 0 0.416015 9.512172 2.283204 19 6 0 1.251638 10.201945 3.145102 20 6 0 2.037193 9.495469 4.016176 21 6 0 2.545283 7.842655 6.467956 22 6 0 2.193872 7.120994 7.592553 23 6 0 1.764577 5.501290 9.345052 24 6 0 1.638399 6.847419 9.729260 25 6 0 1.270646 7.318363 11.073802 26 6 0 1.083752 6.426703 12.139145 27 6 0 0.734279 6.892971 13.396890 28 6 0 0.567067 8.268795 13.606112 29 6 0 0.753729 9.169879 12.547780 30 6 0 1.102580 8.693109 11.294941 31 6 0 0.205926 8.753790 14.901869 32 1 0 5.382467 7.883029 0.496228 33 1 0 4.813882 5.059232 3.505423 34 1 0 1.165349 6.319019 3.179413 35 1 0 -0.295272 10.011141 1.624893 36 1 0 2.555506 8.920425 6.594149 37 1 0 1.616520 4.618296 9.952089 38 1 0 1.213231 5.359024 12.000068 39 1 0 0.591759 6.198214 14.217151 40 1 0 0.624231 10.233972 12.712530 41 1 0 1.248159 9.382048 10.470659 42 1 0 4.657146 8.595563 4.971292 43 1 0 4.980498 6.932496 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085075 0.000000 3 F 5.670719 5.442494 0.000000 4 O 2.794331 4.951545 4.245909 0.000000 5 H 2.799346 4.455130 4.580807 0.967040 0.000000 6 N 6.814318 5.703367 5.639163 4.204501 4.795461 7 N 6.495589 5.423102 3.636275 4.009338 4.664996 8 N 5.286182 5.490215 3.725089 2.861442 3.645909 9 N 2.603879 7.641936 4.750071 4.206373 4.258514 10 N 9.347743 14.618540 11.592051 11.721604 11.638429 11 C 7.247291 5.528479 4.882030 4.603150 5.194565 12 C 5.541518 5.653587 4.998376 3.044692 3.762439 13 C 4.250516 5.835076 2.996552 2.351729 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542541 3.621405 2.366419 2.466383 2.532174 16 C 5.049319 2.348143 3.635595 2.791737 2.492875 17 C 6.335373 1.348243 4.095134 4.178987 3.824403 18 C 7.073450 2.374014 3.629514 5.068476 4.831996 19 C 6.733908 3.626880 2.370931 4.895951 4.854655 20 C 5.560484 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814093 2.877106 2.395482 2.692275 22 C 1.772639 6.662469 4.187640 2.866513 2.984866 23 C 1.684281 8.404857 6.607066 4.430587 4.368537 24 C 2.562382 8.542390 6.071345 4.899463 4.875913 25 C 3.992638 9.768299 7.077064 6.359217 6.311834 26 C 4.678273 10.839736 8.431336 7.302383 7.221299 27 C 6.057479 12.016667 9.447477 8.643581 8.554942 28 C 6.764350 12.228478 9.303439 9.137244 9.066150 29 C 6.318049 11.296444 8.099896 8.410559 8.368066 30 C 5.010317 10.040102 6.896650 7.027249 7.000816 31 C 8.188402 13.537481 10.548302 10.562068 10.483582 32 H 8.294767 5.823618 5.457910 5.620514 6.151042 33 H 4.974783 6.041135 5.591233 2.744410 3.457331 34 H 4.756472 2.556469 4.535736 2.447157 1.986786 35 H 8.065916 2.590657 4.541956 6.110880 5.811483 36 H 3.759182 6.099509 2.205943 3.376433 3.654304 37 H 2.416924 9.175228 7.675012 5.202270 5.095804 38 H 4.387997 10.872327 8.815956 7.144235 7.048810 39 H 6.741926 12.869544 10.473103 9.424625 9.319556 40 H 7.153946 11.656278 8.233356 9.043987 9.014369 41 H 4.967312 9.375464 5.957524 6.601781 6.607634 42 H 4.915644 6.233741 2.331264 3.303563 4.067554 43 H 3.886876 6.729736 3.887081 2.530631 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009828 6.937559 6.027347 0.000000 10 N 15.558311 14.365839 13.525192 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526797 12 C 1.320877 2.207887 1.347024 6.790299 14.305931 13 C 3.595899 2.433117 1.441811 4.665834 12.103193 14 C 4.352695 3.395151 2.484165 3.781402 11.377289 15 C 4.510286 3.316828 2.958977 4.653087 12.072702 16 C 4.498958 3.864111 3.573702 5.581600 12.920591 17 C 5.217509 4.491134 4.566044 6.618847 13.705579 18 C 5.917986 4.713518 5.056545 6.863024 13.686352 19 C 5.899165 4.251877 4.624970 6.156680 12.923206 20 C 5.221589 3.514848 3.597590 5.054136 12.131888 21 C 5.776877 4.609277 3.771116 2.379414 9.932325 22 C 6.740375 5.840751 4.844292 1.342440 8.902511 23 C 8.445996 7.961609 6.796702 2.305694 7.773676 24 C 8.862744 8.018170 6.991505 1.337967 6.858558 25 C 10.285395 9.328187 8.355966 2.437355 5.387483 26 C 11.273313 10.488965 9.436560 3.716681 4.831592 27 C 12.593748 11.713177 10.705505 4.858752 3.508406 28 C 13.008735 11.902822 11.011032 5.060386 2.592679 29 C 12.169977 10.899623 10.106868 4.216829 3.510134 30 C 10.801124 9.577419 8.755880 2.831893 4.831650 31 C 14.412969 13.255116 12.393637 6.458616 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447304 33 H 2.151269 3.234462 2.133993 6.575438 13.991131 34 H 4.314328 4.222829 3.698895 5.786352 13.145437 35 H 6.752459 5.612696 6.066737 7.788194 14.357987 36 H 6.286858 4.767220 4.184665 2.555407 9.730036 37 H 9.158491 8.856006 7.639311 3.342454 7.711465 38 H 11.114355 10.544571 9.407476 4.076204 5.630003 39 H 13.386103 12.614727 11.559307 5.821709 3.490971 40 H 12.673349 11.249377 10.562084 4.855283 3.493175 41 H 10.215263 8.837392 8.121497 2.470629 5.650012 42 H 4.206681 2.498902 2.052405 4.771520 11.978027 43 H 3.977036 3.231025 2.077035 4.546983 11.807287 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270433 1.550199 0.000000 15 C 4.199034 3.791067 2.563732 1.564546 0.000000 16 C 4.365555 3.995629 3.597960 2.566248 1.398682 17 C 4.873423 5.003257 4.741349 3.837002 2.398811 18 C 5.271280 5.757881 5.122243 4.366808 2.802276 19 C 5.104376 5.597138 4.451060 3.866953 2.430429 20 C 4.557452 4.674157 3.170236 2.590758 1.396176 21 C 5.681709 4.646545 2.493198 1.478695 2.431597 22 C 6.834708 5.514481 3.561877 2.568850 3.621802 23 C 8.811624 7.157129 5.614665 4.728635 5.849435 24 C 9.021196 7.593309 5.667963 4.791885 5.767956 25 C 10.386023 9.018385 6.988354 6.162387 7.044683 26 C 11.488084 9.979884 8.104545 7.294953 8.252298 27 C 12.756046 11.303867 9.341524 8.555888 9.449647 28 C 13.027548 11.749713 9.604104 8.841591 9.604234 29 C 12.073407 10.952266 8.689009 7.939672 8.594973 30 C 10.729750 9.582719 7.347654 6.565936 7.263847 31 C 14.401852 13.157743 10.977030 10.236560 10.958584 32 H 1.081804 3.133618 4.456424 5.287906 4.952572 33 H 3.149592 1.080256 2.849012 3.379960 4.186031 34 H 4.508792 3.767854 3.835575 2.794894 2.180767 35 H 6.062225 6.717347 6.197626 5.451944 3.887754 36 H 5.965119 5.258132 2.899171 2.195388 2.671146 37 H 9.633085 7.870126 6.524579 5.674142 6.812154 38 H 11.455959 9.810610 8.146210 7.340430 8.389542 39 H 13.619340 12.084192 10.219989 9.442022 10.380166 40 H 12.468783 11.497046 9.144155 8.435019 8.967952 41 H 10.032176 9.047744 6.717447 5.957524 6.530464 42 H 3.746409 3.333368 1.087811 2.178243 2.831469 43 H 4.104969 2.765179 1.092646 2.154551 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801959 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549600 4.681390 4.983295 4.275643 3.000196 22 C 4.497819 5.666744 6.088325 5.491801 4.295713 23 C 6.441353 7.632639 8.232587 7.797348 6.665186 24 C 6.550874 7.633635 8.002430 7.399565 6.309559 25 C 7.857328 8.850858 9.100429 8.436806 7.425461 26 C 8.975537 10.005440 10.349182 9.755688 8.735502 27 C 10.202407 11.169341 11.422589 10.784996 9.821832 28 C 10.443461 11.309170 11.391973 10.660132 9.779205 29 C 9.506509 10.308043 10.275833 9.472245 8.633745 30 C 8.180660 9.039459 9.074891 8.289673 7.382256 31 C 11.803550 12.621299 12.643180 11.891688 11.063541 32 H 5.021812 5.271926 5.523861 5.427490 5.116723 33 H 4.325172 5.475810 6.376812 6.266331 5.258428 34 H 1.083521 2.130576 3.400135 3.884036 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857941 4.848901 3.903626 2.691704 37 H 7.299742 8.497363 9.176221 8.811659 7.694078 38 H 9.017156 10.115481 10.597247 10.092858 9.029486 39 H 11.081569 12.072706 12.386779 11.792182 10.817627 40 H 9.924732 10.628703 10.456347 9.588031 8.841290 41 H 7.519061 8.309419 8.230663 7.371297 6.503521 42 H 4.065419 5.020925 5.104232 4.184843 2.930227 43 H 4.462533 5.698782 6.163819 5.500303 4.183983 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790669 2.424662 0.000000 24 C 3.528319 2.224615 1.405561 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025228 4.731375 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475758 5.552136 4.973713 3.757727 2.422380 30 C 5.109251 4.167750 3.798422 2.478917 1.402524 31 C 8.799639 7.748810 6.624679 5.695798 4.224710 32 H 6.611564 7.817011 9.852080 10.016956 11.362702 33 H 4.655167 5.274462 6.602646 7.212312 8.656706 34 H 3.878169 4.601828 6.248428 6.588131 7.958087 35 H 6.018833 7.082496 9.175107 8.912294 9.949123 36 H 1.085180 2.089387 4.459093 3.868767 4.927957 37 H 4.837176 3.487728 1.081709 2.240339 2.944186 38 H 6.208627 4.846894 2.715388 2.748210 2.168012 39 H 8.159072 6.877760 5.059501 4.653825 3.405328 40 H 6.957265 6.194236 5.919339 4.625708 3.406472 41 H 4.480389 3.780241 4.073568 2.669513 2.150135 42 H 2.695707 3.887555 6.088617 5.899754 7.095087 43 H 2.765776 3.475528 5.195204 5.372169 6.686632 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496293 13.748198 13.971612 12.973862 11.644134 33 H 9.503947 10.855730 11.417558 10.730632 9.362447 34 H 8.960750 10.242659 10.624293 9.801179 8.455887 35 H 11.193722 12.221411 12.137916 11.005344 9.859059 36 H 6.255532 7.328351 7.317522 6.225299 4.925455 37 H 2.887454 4.221273 5.270614 5.310266 4.321051 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297663 9.448726 9.560106 8.542229 7.254860 43 H 7.694103 8.944982 9.304994 8.497263 7.172208 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835965 4.165618 0.000000 34 H 12.011019 5.237336 3.873647 0.000000 35 H 13.345795 6.167614 7.359433 4.264002 0.000000 36 H 8.635190 6.800922 5.435926 4.512235 5.831819 37 H 6.602454 10.688973 7.209511 6.997510 10.103461 38 H 4.578160 12.493657 9.231119 8.872870 11.470049 39 H 2.673700 14.630557 11.569992 11.053291 13.186743 40 H 2.675654 13.319376 11.362302 10.319882 11.127930 41 H 4.595279 10.900863 8.939553 7.908935 9.001417 42 H 10.883693 4.589117 3.831315 4.537193 6.142368 43 H 10.679706 5.132702 2.758976 4.519877 7.246768 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611296 2.214844 0.000000 39 H 8.329279 4.662298 2.450699 0.000000 40 H 6.549031 6.335651 4.961818 4.307235 0.000000 41 H 4.116986 4.806031 4.304072 4.960228 2.478114 42 H 2.675087 7.062039 8.469913 10.380778 8.881191 43 H 3.313222 6.023199 7.655470 9.765718 9.030518 41 42 43 41 H 0.000000 42 H 6.517882 0.000000 43 H 6.663262 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148718 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763896962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3030 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3206 997. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000000054 -0.000000067 2 9 -0.000001316 0.000000472 0.000000630 3 9 -0.000000123 -0.000000100 -0.000000162 4 8 -0.000000675 -0.000000068 -0.000000152 5 1 -0.000000777 0.000000085 0.000000078 6 7 -0.000001503 -0.000000411 -0.000000747 7 7 -0.000000935 -0.000000374 -0.000000677 8 7 -0.000000918 -0.000000375 -0.000000606 9 7 0.000000473 0.000000051 0.000000041 10 7 0.000002428 0.000000236 0.000000538 11 6 -0.000001354 -0.000000366 -0.000000715 12 6 -0.000001196 -0.000000373 -0.000000719 13 6 -0.000000546 -0.000000333 -0.000000551 14 6 -0.000000421 -0.000000085 -0.000000177 15 6 -0.000000614 0.000000080 0.000000027 16 6 -0.000000916 0.000000195 0.000000235 17 6 -0.000001053 0.000000342 0.000000389 18 6 -0.000000767 0.000000377 0.000000503 19 6 -0.000000540 -0.000000039 0.000000231 20 6 -0.000000432 0.000000144 0.000000011 21 6 -0.000000056 -0.000000060 -0.000000184 22 6 0.000000070 0.000000009 0.000000076 23 6 0.000000271 0.000000051 0.000000097 24 6 0.000000548 0.000000003 0.000000193 25 6 0.000000968 0.000000101 0.000000204 26 6 0.000001093 0.000000116 0.000000213 27 6 0.000001466 0.000000111 0.000000332 28 6 0.000001733 0.000000153 0.000000358 29 6 0.000001610 0.000000179 0.000000317 30 6 0.000001234 0.000000084 0.000000251 31 6 0.000002071 0.000000252 0.000000606 32 1 -0.000001503 -0.000000426 -0.000000776 33 1 -0.000001216 -0.000000368 -0.000000657 34 1 -0.000001101 0.000000184 0.000000230 35 1 -0.000000906 0.000000419 0.000000631 36 1 0.000000123 -0.000000024 -0.000000073 37 1 0.000000278 0.000000034 0.000000106 38 1 0.000000899 0.000000083 0.000000209 39 1 0.000001558 0.000000157 0.000000380 40 1 0.000001791 0.000000183 0.000000408 41 1 0.000001124 0.000000103 0.000000236 42 1 -0.000000327 -0.000000340 -0.000000597 43 1 -0.000000404 -0.000000405 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002428 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000022 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= -1.14D-11 DEPred=-3.87D-12 R= 2.94D+00 Trust test= 2.94D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 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 --- 0.00046 0.00311 0.00502 0.00625 0.01014 Eigenvalues --- 0.01169 0.01461 0.01533 0.01700 0.01786 Eigenvalues --- 0.01813 0.01832 0.01880 0.02022 0.02064 Eigenvalues --- 0.02065 0.02124 0.02127 0.02133 0.02163 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02246 Eigenvalues --- 0.02293 0.02382 0.02408 0.02469 0.02494 Eigenvalues --- 0.02527 0.03615 0.04679 0.04987 0.05393 Eigenvalues --- 0.05500 0.06183 0.06627 0.07153 0.07276 Eigenvalues --- 0.07721 0.08442 0.09409 0.11491 0.12686 Eigenvalues --- 0.15010 0.15653 0.15820 0.15903 0.15937 Eigenvalues --- 0.15998 0.16005 0.16009 0.16018 0.16111 Eigenvalues --- 0.16188 0.16321 0.18709 0.20971 0.22038 Eigenvalues --- 0.22592 0.22959 0.23224 0.23624 0.23768 Eigenvalues --- 0.23876 0.24031 0.24221 0.24705 0.24970 Eigenvalues --- 0.25150 0.25171 0.25212 0.25798 0.26111 Eigenvalues --- 0.27379 0.28078 0.31992 0.32947 0.34166 Eigenvalues --- 0.34450 0.34711 0.34972 0.35225 0.35319 Eigenvalues --- 0.35356 0.35379 0.35447 0.35532 0.35802 Eigenvalues --- 0.35864 0.35885 0.36307 0.36712 0.39714 Eigenvalues --- 0.40194 0.40637 0.41151 0.41751 0.42376 Eigenvalues --- 0.42915 0.43785 0.44665 0.45537 0.45682 Eigenvalues --- 0.46454 0.46622 0.46658 0.47063 0.48629 Eigenvalues --- 0.49089 0.50790 0.51429 0.52069 0.52152 Eigenvalues --- 0.53469 0.53993 0.54368 0.55600 0.57181 Eigenvalues --- 0.59763 0.65403 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.58046518D-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: 0.70500 0.29500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 0.00000 0.00000 0.00000 3.34980 R2 3.18283 0.00000 0.00000 -0.00000 0.00000 3.18283 R3 2.54781 -0.00000 -0.00000 -0.00000 -0.00000 2.54781 R4 2.59634 -0.00000 -0.00000 0.00000 -0.00000 2.59634 R5 1.82744 0.00000 0.00000 -0.00000 0.00000 1.82744 R6 2.66125 0.00000 0.00000 -0.00000 0.00000 2.66125 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49610 -0.00000 -0.00000 -0.00000 -0.00000 2.49610 R9 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R10 2.49608 -0.00000 -0.00000 -0.00000 -0.00000 2.49608 R11 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R12 2.72463 0.00000 -0.00000 0.00000 0.00000 2.72463 R13 2.53684 0.00000 0.00000 -0.00000 -0.00000 2.53684 R14 2.52839 0.00000 0.00000 -0.00000 0.00000 2.52839 R15 2.19732 -0.00000 -0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 -0.00000 -0.00000 0.00000 -0.00000 2.04431 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92945 -0.00000 -0.00000 -0.00000 -0.00000 2.92945 R19 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R20 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R21 2.95656 0.00000 -0.00000 0.00000 0.00000 2.95656 R22 2.79433 0.00000 0.00000 -0.00000 -0.00000 2.79433 R23 2.64313 0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 -0.00000 0.00000 0.00000 2.63839 R25 2.62176 0.00000 0.00000 -0.00000 0.00000 2.62176 R26 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R27 2.63907 -0.00000 -0.00000 -0.00000 -0.00000 2.63907 R28 2.61638 -0.00000 -0.00000 0.00000 -0.00000 2.61638 R29 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 R30 2.58760 -0.00000 -0.00000 0.00000 -0.00000 2.58760 R31 2.61097 0.00000 0.00000 -0.00000 0.00000 2.61097 R32 2.05069 0.00000 0.00000 -0.00000 0.00000 2.05069 R33 2.65612 0.00000 -0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 0.00000 0.00000 -0.00000 0.00000 2.04413 R35 2.78042 -0.00000 -0.00000 -0.00000 -0.00000 2.78042 R36 2.64895 -0.00000 0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R38 2.61948 0.00000 0.00000 0.00000 0.00000 2.61948 R39 2.04933 0.00000 0.00000 -0.00000 0.00000 2.04933 R40 2.64874 0.00000 0.00000 0.00000 0.00000 2.64874 R41 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R42 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R43 2.70213 0.00000 0.00000 0.00000 0.00000 2.70213 R44 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R45 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55404 0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.90682 -0.00000 -0.00000 -0.00000 -0.00000 1.90682 A3 1.78760 -0.00000 0.00000 -0.00000 -0.00000 1.78760 A4 1.78560 0.00000 0.00000 0.00000 0.00000 1.78560 A5 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 0.00000 0.00000 0.00000 2.25423 A8 1.95805 0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01055 0.00000 0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 -0.00000 -0.00000 -0.00000 -0.00000 2.15137 A11 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A12 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 -0.00000 -0.00000 -0.00000 2.14163 A15 1.95829 -0.00000 0.00000 -0.00000 -0.00000 1.95829 A16 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 -0.00000 0.00000 0.00000 1.90764 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88441 0.00000 -0.00000 0.00000 0.00000 1.88442 A20 1.91347 -0.00000 -0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 -0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95508 0.00000 -0.00000 0.00000 -0.00000 1.95508 A23 1.95694 -0.00000 -0.00000 0.00000 0.00000 1.95694 A24 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 -0.00000 0.00000 0.00000 1.93345 A26 1.85071 -0.00000 0.00000 -0.00000 -0.00000 1.85071 A27 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A28 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A29 2.06009 -0.00000 0.00000 -0.00000 -0.00000 2.06009 A30 2.07448 -0.00000 0.00000 0.00000 0.00000 2.07448 A31 2.13680 0.00000 -0.00000 0.00000 -0.00000 2.13680 A32 2.07047 0.00000 0.00000 -0.00000 -0.00000 2.07047 A33 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A34 2.08980 -0.00000 -0.00000 0.00000 0.00000 2.08981 A35 2.12824 -0.00000 -0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 -0.00000 -0.00000 0.00000 0.00000 2.07548 A37 2.06313 0.00000 0.00000 -0.00000 -0.00000 2.06313 A38 2.14328 0.00000 0.00000 -0.00000 -0.00000 2.14328 A39 2.07741 0.00000 0.00000 -0.00000 0.00000 2.07741 A40 2.04826 0.00000 0.00000 -0.00000 0.00000 2.04826 A41 2.08746 0.00000 0.00000 -0.00000 0.00000 2.08746 A42 2.14683 -0.00000 -0.00000 0.00000 -0.00000 2.14683 A43 2.23023 0.00000 0.00000 0.00000 0.00000 2.23023 A44 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 A45 2.01140 -0.00000 -0.00000 0.00000 -0.00000 2.01140 A46 1.96679 -0.00000 0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 -0.00000 -0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 0.00000 0.00000 0.00000 0.00000 2.12444 A49 1.95016 -0.00000 -0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 0.00000 -0.00000 0.00000 2.09843 A51 2.23457 0.00000 -0.00000 -0.00000 -0.00000 2.23457 A52 1.99569 -0.00000 0.00000 -0.00000 -0.00000 1.99569 A53 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.18802 0.00000 -0.00000 0.00000 -0.00000 2.18802 A55 2.12261 0.00000 -0.00000 -0.00000 -0.00000 2.12261 A56 2.08034 -0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A58 2.10510 0.00000 -0.00000 -0.00000 -0.00000 2.10510 A59 2.10932 0.00000 -0.00000 0.00000 -0.00000 2.10932 A60 2.06876 -0.00000 0.00000 -0.00000 0.00000 2.06876 A61 2.08942 -0.00000 -0.00000 0.00000 -0.00000 2.08942 A62 2.09901 0.00000 0.00000 0.00000 0.00000 2.09901 A63 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A65 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A66 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A67 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A68 2.09425 -0.00000 -0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A70 2.10619 0.00000 -0.00000 0.00000 0.00000 2.10619 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D1 -0.00663 -0.00000 -0.00000 0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 -0.00000 0.00000 -0.00000 3.08106 D3 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D4 3.13639 0.00000 -0.00000 -0.00000 -0.00000 3.13639 D5 -2.88431 0.00000 -0.00000 0.00000 0.00000 -2.88431 D6 -0.78231 -0.00000 -0.00000 0.00000 -0.00000 -0.78231 D7 1.29611 -0.00000 -0.00000 0.00000 -0.00000 1.29611 D8 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D9 3.13623 -0.00000 -0.00000 0.00000 -0.00000 3.13623 D10 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D11 3.13884 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 -0.00000 0.00000 -0.00000 -0.00000 -3.11417 D14 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 -0.00000 -0.00000 -0.00000 -0.00000 0.00548 D17 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D18 3.11262 -0.00000 -0.00000 0.00000 0.00000 3.11262 D19 -0.03063 0.00000 -0.00000 0.00000 0.00000 -0.03062 D20 1.78203 0.00000 -0.00000 0.00000 0.00000 1.78203 D21 -0.33439 0.00000 -0.00000 0.00000 0.00000 -0.33439 D22 -2.41141 0.00000 -0.00000 0.00000 0.00000 -2.41141 D23 -1.32171 0.00000 -0.00000 0.00000 0.00000 -1.32171 D24 2.84505 0.00000 -0.00000 0.00000 0.00000 2.84506 D25 0.76804 0.00000 -0.00000 0.00000 0.00000 0.76804 D26 0.01004 0.00000 0.00000 -0.00000 0.00000 0.01004 D27 -3.07997 0.00000 0.00000 -0.00000 0.00000 -3.07997 D28 -0.00900 -0.00000 -0.00000 0.00000 -0.00000 -0.00900 D29 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D30 1.14070 0.00000 -0.00000 0.00000 -0.00000 1.14070 D31 -0.97535 -0.00000 -0.00000 0.00000 0.00000 -0.97535 D32 -3.02430 0.00000 -0.00000 0.00000 0.00000 -3.02430 D33 -3.05084 -0.00000 0.00000 -0.00000 -0.00000 -3.05084 D34 1.11629 -0.00000 0.00000 -0.00000 -0.00000 1.11629 D35 -0.93266 -0.00000 -0.00000 -0.00000 -0.00000 -0.93266 D36 -0.96255 -0.00000 -0.00000 -0.00000 -0.00000 -0.96255 D37 -3.07860 -0.00000 0.00000 -0.00000 -0.00000 -3.07860 D38 1.15563 -0.00000 -0.00000 0.00000 -0.00000 1.15563 D39 -0.04266 -0.00000 -0.00000 0.00000 -0.00000 -0.04266 D40 -3.12978 0.00000 -0.00000 -0.00000 -0.00000 -3.12978 D41 2.00155 -0.00000 -0.00000 0.00000 -0.00000 2.00155 D42 -1.08557 -0.00000 -0.00000 -0.00000 -0.00000 -1.08557 D43 -2.18264 0.00000 -0.00000 0.00000 -0.00000 -2.18264 D44 1.01342 0.00000 -0.00000 0.00000 -0.00000 1.01342 D45 0.11028 0.00000 0.00000 -0.00000 0.00000 0.11028 D46 -3.02629 0.00000 0.00000 -0.00000 0.00000 -3.02629 D47 -1.93497 0.00000 0.00000 -0.00000 0.00000 -1.93497 D48 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D49 2.24909 0.00000 0.00000 -0.00000 0.00000 2.24909 D50 -0.88749 0.00000 0.00000 -0.00000 0.00000 -0.88749 D51 -3.11102 0.00000 0.00000 -0.00000 -0.00000 -3.11102 D52 -0.02790 0.00000 -0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 0.00000 -0.00000 0.00000 -0.00000 -0.02176 D54 3.06136 0.00000 -0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 0.00000 -0.00000 -0.00000 0.05414 D56 -3.12586 0.00000 0.00000 0.00000 0.00000 -3.12586 D57 -3.03395 -0.00000 0.00000 -0.00000 -0.00000 -3.03395 D58 0.06923 0.00000 0.00000 0.00000 0.00000 0.06923 D59 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 3.13936 D60 -0.05358 -0.00000 -0.00000 -0.00000 -0.00000 -0.05358 D61 0.05399 -0.00000 0.00000 -0.00000 -0.00000 0.05399 D62 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D63 -3.10966 0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08507 0.00000 0.00000 0.00000 0.00000 0.08507 D65 0.08401 0.00000 0.00000 0.00000 0.00000 0.08401 D66 -3.00444 0.00000 0.00000 0.00000 0.00000 -3.00444 D67 -0.03692 -0.00000 -0.00000 0.00000 -0.00000 -0.03692 D68 3.04896 -0.00000 -0.00000 0.00000 -0.00000 3.04896 D69 3.06295 -0.00000 -0.00000 0.00000 0.00000 3.06295 D70 -0.03941 -0.00000 -0.00000 -0.00000 -0.00000 -0.03941 D71 0.07826 0.00000 -0.00000 -0.00000 -0.00000 0.07826 D72 -3.12181 0.00000 -0.00000 0.00000 -0.00000 -3.12181 D73 -3.06828 0.00000 -0.00000 -0.00000 -0.00000 -3.06828 D74 0.01484 0.00000 -0.00000 0.00000 -0.00000 0.01484 D75 0.00385 -0.00000 0.00000 -0.00000 0.00000 0.00385 D76 3.13543 -0.00000 -0.00000 -0.00000 -0.00000 3.13543 D77 -3.13033 0.00000 0.00000 0.00000 0.00000 -3.13033 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D79 -3.08537 0.00000 0.00000 0.00000 0.00000 -3.08537 D80 0.05654 0.00000 0.00000 0.00000 0.00000 0.05654 D81 0.06679 0.00000 0.00000 0.00000 0.00000 0.06679 D82 -3.07449 0.00000 0.00000 0.00000 0.00000 -3.07448 D83 -3.13889 -0.00000 -0.00000 0.00000 0.00000 -3.13889 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D86 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13436 D87 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D88 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 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 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13604 -0.00000 -0.00000 -0.00000 -0.00000 3.13604 D94 -0.00402 -0.00000 -0.00000 -0.00000 -0.00000 -0.00402 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D97 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D98 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D102 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 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=-4.638477D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191092 5.353121 7.722420 2 9 0 -0.345952 7.427531 1.440819 3 9 0 2.937927 10.161920 4.811279 4 8 0 2.709227 5.928211 5.037446 5 1 0 1.762695 5.737764 4.982920 6 7 0 5.190718 6.074245 1.646472 7 7 0 4.918948 8.140723 2.528120 8 7 0 4.747448 7.191995 3.476564 9 7 0 1.873033 7.725543 8.747425 10 7 0 -0.087980 9.148334 15.955433 11 6 0 5.182508 7.419806 1.453172 12 6 0 4.908907 5.970250 2.932739 13 6 0 4.402073 7.547493 4.830505 14 6 0 2.898130 7.320670 5.130208 15 6 0 2.004722 8.102932 4.111537 16 6 0 1.189330 7.401611 3.217336 17 6 0 0.433743 8.115839 2.298762 18 6 0 0.416015 9.512173 2.283204 19 6 0 1.251639 10.201945 3.145102 20 6 0 2.037194 9.495469 4.016176 21 6 0 2.545283 7.842655 6.467956 22 6 0 2.193871 7.120994 7.592553 23 6 0 1.764576 5.501290 9.345052 24 6 0 1.638399 6.847419 9.729260 25 6 0 1.270646 7.318363 11.073802 26 6 0 1.083755 6.426704 12.139146 27 6 0 0.734282 6.892971 13.396891 28 6 0 0.567067 8.268795 13.606112 29 6 0 0.753726 9.169879 12.547779 30 6 0 1.102577 8.693108 11.294940 31 6 0 0.205926 8.753790 14.901870 32 1 0 5.382469 7.883028 0.496229 33 1 0 4.813879 5.059232 3.505423 34 1 0 1.165349 6.319020 3.179413 35 1 0 -0.295271 10.011142 1.624893 36 1 0 2.555506 8.920424 6.594149 37 1 0 1.616518 4.618296 9.952089 38 1 0 1.213237 5.359024 12.000069 39 1 0 0.591765 6.198214 14.217152 40 1 0 0.624225 10.233971 12.712529 41 1 0 1.248153 9.382047 10.470657 42 1 0 4.657146 8.595562 4.971292 43 1 0 4.980498 6.932496 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085075 0.000000 3 F 5.670719 5.442494 0.000000 4 O 2.794331 4.951545 4.245909 0.000000 5 H 2.799346 4.455130 4.580807 0.967040 0.000000 6 N 6.814318 5.703366 5.639162 4.204501 4.795461 7 N 6.495590 5.423103 3.636275 4.009338 4.664996 8 N 5.286182 5.490215 3.725089 2.861442 3.645909 9 N 2.603879 7.641936 4.750071 4.206373 4.258514 10 N 9.347743 14.618541 11.592051 11.721604 11.638429 11 C 7.247292 5.528479 4.882030 4.603150 5.194565 12 C 5.541518 5.653586 4.998376 3.044692 3.762438 13 C 4.250516 5.835076 2.996552 2.351729 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542541 3.621405 2.366419 2.466383 2.532174 16 C 5.049319 2.348143 3.635595 2.791737 2.492875 17 C 6.335373 1.348243 4.095134 4.178987 3.824403 18 C 7.073450 2.374014 3.629514 5.068476 4.831996 19 C 6.733908 3.626880 2.370931 4.895951 4.854655 20 C 5.560484 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814093 2.877106 2.395482 2.692275 22 C 1.772639 6.662470 4.187640 2.866513 2.984866 23 C 1.684281 8.404857 6.607066 4.430587 4.368537 24 C 2.562382 8.542390 6.071345 4.899463 4.875913 25 C 3.992638 9.768299 7.077064 6.359217 6.311834 26 C 4.678273 10.839738 8.431336 7.302383 7.221299 27 C 6.057479 12.016668 9.447477 8.643581 8.554943 28 C 6.764350 12.228478 9.303439 9.137244 9.066150 29 C 6.318049 11.296443 8.099896 8.410559 8.368066 30 C 5.010317 10.040101 6.896650 7.027249 7.000816 31 C 8.188402 13.537482 10.548302 10.562068 10.483583 32 H 8.294768 5.823619 5.457911 5.620515 6.151042 33 H 4.974782 6.041133 5.591233 2.744409 3.457330 34 H 4.756472 2.556469 4.535736 2.447157 1.986786 35 H 8.065916 2.590656 4.541956 6.110880 5.811483 36 H 3.759182 6.099509 2.205943 3.376433 3.654304 37 H 2.416924 9.175228 7.675012 5.202270 5.095804 38 H 4.387997 10.872330 8.815955 7.144235 7.048810 39 H 6.741926 12.869546 10.473103 9.424625 9.319557 40 H 7.153946 11.656277 8.233356 9.043987 9.014369 41 H 4.967312 9.375462 5.957525 6.601781 6.607633 42 H 4.915644 6.233741 2.331264 3.303563 4.067554 43 H 3.886876 6.729736 3.887081 2.530631 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009828 6.937559 6.027347 0.000000 10 N 15.558311 14.365840 13.525192 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526797 12 C 1.320877 2.207887 1.347024 6.790299 14.305931 13 C 3.595899 2.433117 1.441811 4.665834 12.103193 14 C 4.352695 3.395152 2.484165 3.781402 11.377289 15 C 4.510286 3.316828 2.958977 4.653087 12.072703 16 C 4.498957 3.864112 3.573702 5.581601 12.920591 17 C 5.217509 4.491135 4.566044 6.618847 13.705579 18 C 5.917986 4.713519 5.056545 6.863024 13.686353 19 C 5.899164 4.251877 4.624970 6.156680 12.923206 20 C 5.221588 3.514848 3.597590 5.054137 12.131889 21 C 5.776877 4.609277 3.771116 2.379414 9.932326 22 C 6.740375 5.840751 4.844292 1.342440 8.902512 23 C 8.445997 7.961610 6.796703 2.305694 7.773676 24 C 8.862744 8.018171 6.991505 1.337967 6.858558 25 C 10.285395 9.328187 8.355966 2.437355 5.387483 26 C 11.273313 10.488965 9.436559 3.716681 4.831592 27 C 12.593748 11.713177 10.705504 4.858752 3.508406 28 C 13.008735 11.902822 11.011032 5.060386 2.592679 29 C 12.169977 10.899624 10.106869 4.216829 3.510134 30 C 10.801124 9.577419 8.755881 2.831893 4.831651 31 C 14.412969 13.255116 12.393637 6.458616 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447304 33 H 2.151269 3.234462 2.133993 6.575438 13.991131 34 H 4.314327 4.222830 3.698895 5.786353 13.145438 35 H 6.752458 5.612697 6.066737 7.788194 14.357987 36 H 6.286858 4.767220 4.184665 2.555407 9.730036 37 H 9.158492 8.856006 7.639311 3.342454 7.711465 38 H 11.114354 10.544570 9.407475 4.076204 5.630003 39 H 13.386103 12.614727 11.559306 5.821709 3.490971 40 H 12.673349 11.249378 10.562085 4.855283 3.493175 41 H 10.215264 8.837393 8.121499 2.470629 5.650012 42 H 4.206681 2.498901 2.052405 4.771520 11.978027 43 H 3.977037 3.231025 2.077035 4.546984 11.807287 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270432 1.550199 0.000000 15 C 4.199034 3.791066 2.563732 1.564546 0.000000 16 C 4.365556 3.995628 3.597960 2.566248 1.398682 17 C 4.873423 5.003256 4.741349 3.837002 2.398811 18 C 5.271281 5.757880 5.122243 4.366808 2.802276 19 C 5.104376 5.597137 4.451060 3.866953 2.430429 20 C 4.557452 4.674156 3.170236 2.590758 1.396176 21 C 5.681709 4.646544 2.493198 1.478695 2.431597 22 C 6.834708 5.514481 3.561877 2.568850 3.621803 23 C 8.811625 7.157129 5.614666 4.728635 5.849435 24 C 9.021196 7.593309 5.667963 4.791886 5.767956 25 C 10.386024 9.018385 6.988354 6.162387 7.044683 26 C 11.488084 9.979883 8.104544 7.294953 8.252299 27 C 12.756046 11.303866 9.341524 8.555887 9.449647 28 C 13.027549 11.749713 9.604104 8.841591 9.604234 29 C 12.073408 10.952267 8.689010 7.939672 8.594973 30 C 10.729751 9.582720 7.347655 6.565936 7.263846 31 C 14.401852 13.157743 10.977030 10.236560 10.958584 32 H 1.081804 3.133618 4.456424 5.287906 4.952573 33 H 3.149592 1.080256 2.849012 3.379960 4.186030 34 H 4.508792 3.767853 3.835575 2.794894 2.180767 35 H 6.062225 6.717346 6.197626 5.451944 3.887754 36 H 5.965119 5.258131 2.899171 2.195388 2.671146 37 H 9.633085 7.870126 6.524579 5.674142 6.812154 38 H 11.455958 9.810609 8.146209 7.340430 8.389542 39 H 13.619339 12.084191 10.219988 9.442022 10.380167 40 H 12.468784 11.497047 9.144156 8.435019 8.967952 41 H 10.032177 9.047745 6.717449 5.957524 6.530463 42 H 3.746409 3.333368 1.087811 2.178243 2.831469 43 H 4.104969 2.765179 1.092646 2.154551 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801959 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549600 4.681390 4.983295 4.275643 3.000196 22 C 4.497819 5.666744 6.088325 5.491801 4.295713 23 C 6.441353 7.632639 8.232587 7.797348 6.665186 24 C 6.550874 7.633635 8.002430 7.399565 6.309559 25 C 7.857328 8.850859 9.100429 8.436806 7.425461 26 C 8.975538 10.005441 10.349183 9.755688 8.735502 27 C 10.202408 11.169342 11.422590 10.784996 9.821832 28 C 10.443461 11.309170 11.391973 10.660133 9.779206 29 C 9.506508 10.308042 10.275832 9.472244 8.633745 30 C 8.180659 9.039458 9.074890 8.289673 7.382256 31 C 11.803550 12.621299 12.643180 11.891688 11.063541 32 H 5.021812 5.271927 5.523862 5.427491 5.116724 33 H 4.325170 5.475808 6.376810 6.266330 5.258427 34 H 1.083521 2.130576 3.400135 3.884036 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857941 4.848901 3.903626 2.691704 37 H 7.299742 8.497363 9.176221 8.811659 7.694078 38 H 9.017158 10.115483 10.597249 10.092859 9.029486 39 H 11.081571 12.072708 12.386781 11.792183 10.817627 40 H 9.924731 10.628702 10.456345 9.588030 8.841290 41 H 7.519060 8.309417 8.230661 7.371296 6.503520 42 H 4.065419 5.020925 5.104232 4.184843 2.930226 43 H 4.462533 5.698782 6.163819 5.500303 4.183983 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790669 2.424662 0.000000 24 C 3.528319 2.224615 1.405561 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025228 4.731374 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475758 5.552136 4.973713 3.757727 2.422380 30 C 5.109251 4.167750 3.798422 2.478917 1.402524 31 C 8.799640 7.748810 6.624679 5.695798 4.224710 32 H 6.611564 7.817012 9.852081 10.016956 11.362702 33 H 4.655167 5.274461 6.602646 7.212312 8.656705 34 H 3.878169 4.601828 6.248428 6.588131 7.958087 35 H 6.018833 7.082496 9.175107 8.912294 9.949123 36 H 1.085180 2.089387 4.459094 3.868767 4.927957 37 H 4.837176 3.487728 1.081709 2.240339 2.944186 38 H 6.208627 4.846894 2.715388 2.748210 2.168012 39 H 8.159072 6.877760 5.059501 4.653825 3.405328 40 H 6.957265 6.194236 5.919339 4.625708 3.406472 41 H 4.480390 3.780242 4.073568 2.669513 2.150135 42 H 2.695707 3.887555 6.088617 5.899754 7.095087 43 H 2.765776 3.475528 5.195204 5.372169 6.686632 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496293 13.748198 13.971612 12.973863 11.644135 33 H 9.503946 10.855730 11.417558 10.730632 9.362447 34 H 8.960751 10.242660 10.624293 9.801179 8.455887 35 H 11.193723 12.221412 12.137916 11.005343 9.859058 36 H 6.255532 7.328351 7.317522 6.225299 4.925456 37 H 2.887454 4.221273 5.270614 5.310265 4.321051 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297662 9.448725 9.560106 8.542229 7.254861 43 H 7.694102 8.944981 9.304994 8.497264 7.172209 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835965 4.165618 0.000000 34 H 12.011019 5.237337 3.873645 0.000000 35 H 13.345795 6.167615 7.359431 4.264002 0.000000 36 H 8.635190 6.800922 5.435926 4.512235 5.831819 37 H 6.602454 10.688974 7.209511 6.997510 10.103461 38 H 4.578160 12.493656 9.231117 8.872872 11.470052 39 H 2.673700 14.630557 11.569991 11.053292 13.186745 40 H 2.675654 13.319377 11.362303 10.319881 11.127929 41 H 4.595279 10.900865 8.939554 7.908934 9.001415 42 H 10.883693 4.589116 3.831315 4.537193 6.142368 43 H 10.679706 5.132702 2.758977 4.519877 7.246768 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611295 2.214845 0.000000 39 H 8.329279 4.662298 2.450699 0.000000 40 H 6.549032 6.335651 4.961818 4.307235 0.000000 41 H 4.116987 4.806030 4.304072 4.960228 2.478114 42 H 2.675087 7.062040 8.469911 10.380777 8.881192 43 H 3.313222 6.023199 7.655468 9.765717 9.030520 41 42 43 41 H 0.000000 42 H 6.517884 0.000000 43 H 6.663264 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148718 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763781764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2428 2274. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2003. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1239 282. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 1 cycles NFock= 1 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 -0.000000132 -0.000000013 -0.000000045 2 9 -0.000001331 0.000000453 0.000000624 3 9 -0.000000070 -0.000000062 -0.000000124 4 8 -0.000000660 -0.000000036 -0.000000143 5 1 -0.000000801 0.000000060 0.000000072 6 7 -0.000001469 -0.000000364 -0.000000769 7 7 -0.000001021 -0.000000386 -0.000000672 8 7 -0.000000894 -0.000000343 -0.000000594 9 7 0.000000461 0.000000087 0.000000029 10 7 0.000002426 0.000000239 0.000000548 11 6 -0.000001366 -0.000000431 -0.000000737 12 6 -0.000001160 -0.000000357 -0.000000693 13 6 -0.000000544 -0.000000345 -0.000000557 14 6 -0.000000417 -0.000000035 -0.000000208 15 6 -0.000000596 0.000000026 0.000000048 16 6 -0.000000904 0.000000176 0.000000252 17 6 -0.000001044 0.000000397 0.000000399 18 6 -0.000000753 0.000000416 0.000000524 19 6 -0.000000578 -0.000000077 0.000000182 20 6 -0.000000499 0.000000123 -0.000000027 21 6 -0.000000058 -0.000000074 -0.000000159 22 6 0.000000083 -0.000000048 0.000000058 23 6 0.000000283 0.000000005 0.000000062 24 6 0.000000551 0.000000013 0.000000164 25 6 0.000000961 0.000000125 0.000000215 26 6 0.000001024 0.000000097 0.000000261 27 6 0.000001396 0.000000180 0.000000338 28 6 0.000001718 0.000000145 0.000000415 29 6 0.000001657 0.000000142 0.000000383 30 6 0.000001287 0.000000121 0.000000265 31 6 0.000002107 0.000000210 0.000000475 32 1 -0.000001514 -0.000000424 -0.000000769 33 1 -0.000001198 -0.000000380 -0.000000651 34 1 -0.000001098 0.000000188 0.000000225 35 1 -0.000000894 0.000000408 0.000000638 36 1 0.000000122 -0.000000025 -0.000000071 37 1 0.000000281 0.000000032 0.000000118 38 1 0.000000859 0.000000069 0.000000190 39 1 0.000001520 0.000000158 0.000000348 40 1 0.000001836 0.000000183 0.000000410 41 1 0.000001168 0.000000103 0.000000247 42 1 -0.000000326 -0.000000348 -0.000000595 43 1 -0.000000413 -0.000000405 -0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000063 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= 6.56D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 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 --- 0.00046 0.00352 0.00469 0.00668 0.01072 Eigenvalues --- 0.01151 0.01453 0.01529 0.01620 0.01710 Eigenvalues --- 0.01788 0.01814 0.01938 0.02054 0.02062 Eigenvalues --- 0.02068 0.02098 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02186 0.02201 0.02209 0.02284 Eigenvalues --- 0.02361 0.02389 0.02404 0.02454 0.02494 Eigenvalues --- 0.02527 0.03667 0.04703 0.04966 0.05301 Eigenvalues --- 0.05489 0.06104 0.06630 0.07197 0.07289 Eigenvalues --- 0.07693 0.08442 0.09419 0.11489 0.12515 Eigenvalues --- 0.15036 0.15674 0.15824 0.15889 0.15935 Eigenvalues --- 0.15998 0.16005 0.16010 0.16019 0.16108 Eigenvalues --- 0.16193 0.16291 0.18665 0.20692 0.22034 Eigenvalues --- 0.22604 0.22925 0.23181 0.23633 0.23767 Eigenvalues --- 0.23912 0.24046 0.24295 0.24726 0.24965 Eigenvalues --- 0.25147 0.25179 0.25216 0.25810 0.26173 Eigenvalues --- 0.27394 0.28080 0.32003 0.33050 0.34113 Eigenvalues --- 0.34444 0.34694 0.34970 0.35222 0.35314 Eigenvalues --- 0.35350 0.35372 0.35446 0.35533 0.35804 Eigenvalues --- 0.35879 0.35894 0.36370 0.36682 0.39725 Eigenvalues --- 0.40098 0.40483 0.41100 0.41749 0.42379 Eigenvalues --- 0.42928 0.44144 0.44762 0.45550 0.45698 Eigenvalues --- 0.46495 0.46555 0.46694 0.47074 0.48670 Eigenvalues --- 0.49092 0.50729 0.51337 0.52088 0.52157 Eigenvalues --- 0.53450 0.54011 0.54374 0.55649 0.57205 Eigenvalues --- 0.59766 0.65594 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.23499895D-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: 0.10513 0.89487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 -0.00000 0.00000 0.00000 3.34980 R2 3.18283 0.00000 -0.00000 0.00000 0.00000 3.18283 R3 2.54781 -0.00000 0.00000 -0.00000 -0.00000 2.54781 R4 2.59634 0.00000 0.00000 -0.00000 -0.00000 2.59634 R5 1.82744 0.00000 -0.00000 0.00000 0.00000 1.82744 R6 2.66125 -0.00000 -0.00000 0.00000 0.00000 2.66125 R7 2.56889 -0.00000 -0.00000 0.00000 -0.00000 2.56889 R8 2.49610 0.00000 0.00000 -0.00000 -0.00000 2.49610 R9 2.55570 -0.00000 -0.00000 0.00000 0.00000 2.55570 R10 2.49608 -0.00000 0.00000 -0.00000 -0.00000 2.49608 R11 2.54551 0.00000 -0.00000 0.00000 0.00000 2.54551 R12 2.72463 -0.00000 -0.00000 0.00000 -0.00000 2.72463 R13 2.53684 0.00000 0.00000 -0.00000 -0.00000 2.53684 R14 2.52839 0.00000 -0.00000 0.00000 0.00000 2.52839 R15 2.19732 -0.00000 0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92945 -0.00000 0.00000 -0.00000 -0.00000 2.92945 R19 2.05566 0.00000 -0.00000 0.00000 0.00000 2.05566 R20 2.06480 0.00000 -0.00000 0.00000 0.00000 2.06480 R21 2.95656 -0.00000 -0.00000 0.00000 0.00000 2.95656 R22 2.79433 0.00000 0.00000 -0.00000 0.00000 2.79433 R23 2.64313 -0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63839 -0.00000 -0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 0.00000 -0.00000 0.00000 0.00000 2.62176 R26 2.04756 0.00000 -0.00000 0.00000 0.00000 2.04756 R27 2.63907 -0.00000 0.00000 -0.00000 -0.00000 2.63907 R28 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R29 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 0.00000 -0.00000 0.00000 0.00000 2.61097 R32 2.05069 0.00000 -0.00000 0.00000 0.00000 2.05069 R33 2.65612 0.00000 0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 0.00000 -0.00000 0.00000 0.00000 2.04413 R35 2.78042 0.00000 0.00000 -0.00000 0.00000 2.78042 R36 2.64895 0.00000 0.00000 -0.00000 0.00000 2.64895 R37 2.65039 -0.00000 0.00000 -0.00000 0.00000 2.65039 R38 2.61948 0.00000 -0.00000 0.00000 0.00000 2.61948 R39 2.04933 0.00000 -0.00000 0.00000 0.00000 2.04933 R40 2.64874 -0.00000 -0.00000 0.00000 0.00000 2.64874 R41 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R42 2.65024 0.00000 -0.00000 0.00000 0.00000 2.65024 R43 2.70213 -0.00000 -0.00000 0.00000 0.00000 2.70213 R44 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R45 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 R46 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 A1 1.55404 0.00000 0.00000 -0.00000 0.00000 1.55404 A2 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A3 1.78760 0.00000 0.00000 0.00000 0.00000 1.78760 A4 1.78560 0.00000 -0.00000 0.00000 0.00000 1.78560 A5 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 -0.00000 0.00000 0.00000 2.25423 A8 1.95805 0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01055 0.00000 0.00000 -0.00000 -0.00000 2.01055 A10 2.15137 0.00000 0.00000 -0.00000 -0.00000 2.15137 A11 2.12124 -0.00000 -0.00000 0.00000 0.00000 2.12124 A12 1.92550 0.00000 -0.00000 0.00000 0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14163 -0.00000 0.00000 -0.00000 -0.00000 2.14162 A15 1.95829 0.00000 0.00000 0.00000 0.00000 1.95829 A16 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 -0.00000 -0.00000 0.00000 0.00000 1.90764 A18 1.92137 -0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88442 0.00000 -0.00000 0.00000 0.00000 1.88442 A20 1.91347 -0.00000 0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95508 -0.00000 0.00000 -0.00000 -0.00000 1.95508 A23 1.95694 -0.00000 -0.00000 0.00000 0.00000 1.95694 A24 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 -0.00000 -0.00000 0.00000 0.00000 1.93345 A26 1.85071 0.00000 0.00000 -0.00000 -0.00000 1.85071 A27 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A28 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A29 2.06009 -0.00000 0.00000 0.00000 0.00000 2.06009 A30 2.07448 0.00000 -0.00000 0.00000 0.00000 2.07448 A31 2.13680 0.00000 0.00000 -0.00000 -0.00000 2.13680 A32 2.07047 -0.00000 0.00000 -0.00000 0.00000 2.07047 A33 2.06400 -0.00000 -0.00000 0.00000 0.00000 2.06400 A34 2.08981 0.00000 -0.00000 0.00000 -0.00000 2.08980 A35 2.12824 -0.00000 0.00000 -0.00000 -0.00000 2.12824 A36 2.07548 -0.00000 -0.00000 -0.00000 -0.00000 2.07548 A37 2.06313 -0.00000 0.00000 0.00000 0.00000 2.06313 A38 2.14328 0.00000 0.00000 0.00000 0.00000 2.14328 A39 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 A40 2.04826 0.00000 -0.00000 0.00000 0.00000 2.04826 A41 2.08746 0.00000 -0.00000 0.00000 0.00000 2.08746 A42 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A43 2.23023 0.00000 -0.00000 0.00000 0.00000 2.23023 A44 2.04154 -0.00000 0.00000 -0.00000 0.00000 2.04154 A45 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A46 1.96679 -0.00000 0.00000 -0.00000 -0.00000 1.96679 A47 2.19068 0.00000 0.00000 -0.00000 0.00000 2.19068 A48 2.12444 -0.00000 -0.00000 0.00000 0.00000 2.12444 A49 1.95016 -0.00000 -0.00000 -0.00000 -0.00000 1.95016 A50 2.09843 0.00000 -0.00000 -0.00000 -0.00000 2.09843 A51 2.23457 0.00000 0.00000 0.00000 0.00000 2.23457 A52 1.99569 -0.00000 0.00000 0.00000 0.00000 1.99569 A53 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A54 2.18802 0.00000 0.00000 0.00000 0.00000 2.18802 A55 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A56 2.08034 -0.00000 -0.00000 -0.00000 -0.00000 2.08034 A57 2.08024 -0.00000 -0.00000 0.00000 -0.00000 2.08024 A58 2.10510 -0.00000 0.00000 0.00000 0.00000 2.10510 A59 2.10932 -0.00000 0.00000 -0.00000 0.00000 2.10932 A60 2.06876 0.00000 -0.00000 -0.00000 -0.00000 2.06876 A61 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A62 2.09901 -0.00000 -0.00000 0.00000 0.00000 2.09901 A63 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A65 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A66 2.09385 -0.00000 -0.00000 0.00000 0.00000 2.09385 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 -0.00000 -0.00000 0.00000 0.00000 2.10040 A70 2.10619 -0.00000 -0.00000 0.00000 0.00000 2.10619 A71 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 A74 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D1 -0.00663 0.00000 0.00000 -0.00000 0.00000 -0.00663 D2 3.08106 0.00000 0.00000 -0.00000 0.00000 3.08106 D3 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D4 3.13639 -0.00000 0.00000 -0.00000 0.00000 3.13639 D5 -2.88431 0.00000 -0.00000 -0.00000 -0.00000 -2.88431 D6 -0.78231 -0.00000 0.00000 -0.00000 -0.00000 -0.78231 D7 1.29611 -0.00000 0.00000 -0.00000 -0.00000 1.29611 D8 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D9 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D10 -0.00449 -0.00000 -0.00000 0.00000 -0.00000 -0.00449 D11 3.13884 0.00000 0.00000 -0.00000 -0.00000 3.13884 D12 -0.00376 0.00000 -0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 0.00000 0.00000 -0.00000 0.00000 -3.11417 D14 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 -0.00000 0.00000 -3.13323 D16 0.00548 0.00000 0.00000 -0.00000 0.00000 0.00548 D17 -3.13776 -0.00000 -0.00000 0.00000 0.00000 -3.13776 D18 3.11262 -0.00000 -0.00000 0.00000 -0.00000 3.11262 D19 -0.03062 -0.00000 -0.00000 0.00000 -0.00000 -0.03062 D20 1.78203 -0.00000 -0.00000 0.00000 -0.00000 1.78203 D21 -0.33439 -0.00000 -0.00000 0.00000 -0.00000 -0.33439 D22 -2.41141 -0.00000 -0.00000 0.00000 -0.00000 -2.41141 D23 -1.32171 -0.00000 -0.00000 0.00000 -0.00000 -1.32171 D24 2.84506 -0.00000 -0.00000 0.00000 -0.00000 2.84505 D25 0.76804 -0.00000 -0.00000 0.00000 -0.00000 0.76804 D26 0.01004 -0.00000 -0.00000 0.00000 -0.00000 0.01004 D27 -3.07997 -0.00000 -0.00000 0.00000 -0.00000 -3.07997 D28 -0.00900 0.00000 0.00000 -0.00000 0.00000 -0.00900 D29 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D30 1.14070 -0.00000 0.00000 -0.00000 -0.00000 1.14070 D31 -0.97535 0.00000 -0.00000 -0.00000 -0.00000 -0.97535 D32 -3.02430 0.00000 -0.00000 -0.00000 -0.00000 -3.02430 D33 -3.05084 -0.00000 0.00000 -0.00000 -0.00000 -3.05084 D34 1.11629 0.00000 0.00000 -0.00000 -0.00000 1.11629 D35 -0.93266 -0.00000 0.00000 -0.00000 -0.00000 -0.93266 D36 -0.96255 -0.00000 0.00000 -0.00000 -0.00000 -0.96255 D37 -3.07860 -0.00000 0.00000 -0.00000 -0.00000 -3.07861 D38 1.15563 -0.00000 0.00000 -0.00000 -0.00000 1.15563 D39 -0.04266 -0.00000 0.00000 0.00000 0.00000 -0.04266 D40 -3.12978 -0.00000 0.00000 0.00000 0.00000 -3.12978 D41 2.00155 0.00000 0.00000 -0.00000 0.00000 2.00155 D42 -1.08557 0.00000 0.00000 0.00000 0.00000 -1.08557 D43 -2.18264 0.00000 0.00000 0.00000 0.00000 -2.18264 D44 1.01342 -0.00000 0.00000 0.00000 0.00000 1.01342 D45 0.11028 -0.00000 -0.00000 0.00000 -0.00000 0.11028 D46 -3.02629 -0.00000 -0.00000 0.00000 -0.00000 -3.02629 D47 -1.93497 -0.00000 -0.00000 -0.00000 -0.00000 -1.93497 D48 1.21165 -0.00000 0.00000 -0.00000 -0.00000 1.21165 D49 2.24909 -0.00000 -0.00000 -0.00000 -0.00000 2.24909 D50 -0.88749 -0.00000 -0.00000 -0.00000 -0.00000 -0.88749 D51 -3.11102 -0.00000 0.00000 0.00000 0.00000 -3.11102 D52 -0.02790 -0.00000 -0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 -0.00000 0.00000 0.00000 0.00000 -0.02176 D54 3.06136 0.00000 -0.00000 -0.00000 -0.00000 3.06136 D55 0.05414 0.00000 0.00000 0.00000 0.00000 0.05414 D56 -3.12586 0.00000 -0.00000 0.00000 -0.00000 -3.12586 D57 -3.03395 -0.00000 0.00000 0.00000 0.00000 -3.03395 D58 0.06923 0.00000 -0.00000 0.00000 0.00000 0.06923 D59 3.13936 0.00000 0.00000 -0.00000 -0.00000 3.13936 D60 -0.05358 -0.00000 0.00000 -0.00000 -0.00000 -0.05358 D61 0.05399 -0.00000 0.00000 -0.00000 0.00000 0.05399 D62 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D63 -3.10966 -0.00000 -0.00000 0.00000 0.00000 -3.10966 D64 0.08507 -0.00000 -0.00000 0.00000 0.00000 0.08507 D65 0.08401 0.00000 -0.00000 0.00000 0.00000 0.08401 D66 -3.00444 0.00000 -0.00000 0.00000 0.00000 -3.00444 D67 -0.03692 -0.00000 0.00000 -0.00000 -0.00000 -0.03692 D68 3.04896 -0.00000 0.00000 -0.00000 -0.00000 3.04896 D69 3.06295 0.00000 -0.00000 -0.00000 -0.00000 3.06295 D70 -0.03941 -0.00000 0.00000 -0.00000 -0.00000 -0.03941 D71 0.07826 -0.00000 0.00000 -0.00000 0.00000 0.07826 D72 -3.12181 -0.00000 0.00000 -0.00000 0.00000 -3.12181 D73 -3.06828 -0.00000 0.00000 -0.00000 -0.00000 -3.06828 D74 0.01484 -0.00000 0.00000 -0.00000 0.00000 0.01484 D75 0.00385 0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 3.13543 0.00000 0.00000 0.00000 0.00000 3.13543 D77 -3.13033 -0.00000 -0.00000 0.00000 -0.00000 -3.13033 D78 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D79 -3.08537 -0.00000 -0.00000 -0.00000 -0.00000 -3.08537 D80 0.05654 -0.00000 -0.00000 -0.00000 -0.00000 0.05654 D81 0.06679 -0.00000 -0.00000 -0.00000 -0.00000 0.06679 D82 -3.07448 -0.00000 -0.00000 -0.00000 -0.00000 -3.07449 D83 -3.13889 0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D84 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D85 0.00239 0.00000 -0.00000 -0.00000 -0.00000 0.00239 D86 -3.13436 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D87 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D88 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 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 -3.14089 -0.00000 -0.00000 0.00000 0.00000 -3.14089 D93 3.13604 -0.00000 0.00000 -0.00000 0.00000 3.13604 D94 -0.00402 0.00000 0.00000 -0.00000 0.00000 -0.00402 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D97 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D98 -0.00208 0.00000 0.00000 -0.00000 0.00000 -0.00208 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D104 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D105 -3.14056 -0.00000 -0.00000 0.00000 -0.00000 -3.14056 D106 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 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=-3.222405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191092 5.353120 7.722421 2 9 0 -0.345952 7.427530 1.440819 3 9 0 2.937926 10.161920 4.811279 4 8 0 2.709228 5.928211 5.037445 5 1 0 1.762696 5.737763 4.982921 6 7 0 5.190718 6.074246 1.646472 7 7 0 4.918948 8.140723 2.528119 8 7 0 4.747449 7.191996 3.476563 9 7 0 1.873033 7.725543 8.747425 10 7 0 -0.087980 9.148334 15.955433 11 6 0 5.182507 7.419806 1.453171 12 6 0 4.908908 5.970251 2.932739 13 6 0 4.402073 7.547494 4.830505 14 6 0 2.898130 7.320670 5.130208 15 6 0 2.004722 8.102932 4.111537 16 6 0 1.189330 7.401611 3.217336 17 6 0 0.433742 8.115838 2.298762 18 6 0 0.416014 9.512172 2.283204 19 6 0 1.251638 10.201944 3.145102 20 6 0 2.037193 9.495469 4.016176 21 6 0 2.545284 7.842655 6.467956 22 6 0 2.193872 7.120994 7.592553 23 6 0 1.764577 5.501290 9.345052 24 6 0 1.638399 6.847419 9.729260 25 6 0 1.270645 7.318363 11.073802 26 6 0 1.083752 6.426703 12.139145 27 6 0 0.734279 6.892971 13.396890 28 6 0 0.567067 8.268795 13.606112 29 6 0 0.753729 9.169879 12.547780 30 6 0 1.102580 8.693108 11.294941 31 6 0 0.205926 8.753790 14.901869 32 1 0 5.382468 7.883029 0.496228 33 1 0 4.813881 5.059232 3.505423 34 1 0 1.165349 6.319019 3.179413 35 1 0 -0.295272 10.011141 1.624893 36 1 0 2.555506 8.920424 6.594150 37 1 0 1.616519 4.618296 9.952089 38 1 0 1.213231 5.359024 12.000068 39 1 0 0.591760 6.198214 14.217151 40 1 0 0.624230 10.233972 12.712529 41 1 0 1.248158 9.382047 10.470658 42 1 0 4.657146 8.595563 4.971291 43 1 0 4.980498 6.932497 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085075 0.000000 3 F 5.670720 5.442494 0.000000 4 O 2.794331 4.951545 4.245910 0.000000 5 H 2.799345 4.455131 4.580807 0.967040 0.000000 6 N 6.814318 5.703367 5.639163 4.204500 4.795461 7 N 6.495590 5.423102 3.636275 4.009338 4.664996 8 N 5.286182 5.490215 3.725089 2.861442 3.645909 9 N 2.603879 7.641936 4.750071 4.206373 4.258513 10 N 9.347744 14.618541 11.592051 11.721605 11.638429 11 C 7.247292 5.528479 4.882030 4.603150 5.194565 12 C 5.541518 5.653586 4.998377 3.044692 3.762439 13 C 4.250516 5.835076 2.996552 2.351729 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542541 3.621405 2.366420 2.466383 2.532175 16 C 5.049320 2.348143 3.635595 2.791737 2.492875 17 C 6.335374 1.348243 4.095134 4.178987 3.824404 18 C 7.073450 2.374014 3.629514 5.068476 4.831996 19 C 6.733907 3.626879 2.370931 4.895950 4.854654 20 C 5.560484 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814093 2.877106 2.395482 2.692275 22 C 1.772639 6.662470 4.187641 2.866514 2.984866 23 C 1.684281 8.404857 6.607066 4.430587 4.368537 24 C 2.562382 8.542390 6.071345 4.899464 4.875913 25 C 3.992638 9.768299 7.077065 6.359217 6.311834 26 C 4.678273 10.839737 8.431337 7.302384 7.221299 27 C 6.057479 12.016667 9.447477 8.643582 8.554942 28 C 6.764350 12.228478 9.303439 9.137244 9.066150 29 C 6.318049 11.296444 8.099896 8.410559 8.368066 30 C 5.010317 10.040102 6.896650 7.027249 7.000816 31 C 8.188402 13.537482 10.548302 10.562068 10.483582 32 H 8.294768 5.823618 5.457911 5.620514 6.151042 33 H 4.974783 6.041134 5.591233 2.744409 3.457331 34 H 4.756472 2.556470 4.535736 2.447157 1.986786 35 H 8.065916 2.590657 4.541955 6.110880 5.811484 36 H 3.759182 6.099509 2.205943 3.376433 3.654304 37 H 2.416925 9.175228 7.675013 5.202270 5.095803 38 H 4.387997 10.872328 8.815956 7.144235 7.048810 39 H 6.741927 12.869545 10.473104 9.424626 9.319556 40 H 7.153946 11.656278 8.233356 9.043987 9.014369 41 H 4.967312 9.375464 5.957524 6.601781 6.607633 42 H 4.915645 6.233741 2.331264 3.303563 4.067554 43 H 3.886877 6.729736 3.887081 2.530632 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009829 6.937559 6.027348 0.000000 10 N 15.558311 14.365840 13.525192 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526797 12 C 1.320877 2.207887 1.347024 6.790299 14.305931 13 C 3.595899 2.433117 1.441811 4.665834 12.103194 14 C 4.352695 3.395152 2.484165 3.781402 11.377289 15 C 4.510286 3.316828 2.958977 4.653087 12.072702 16 C 4.498958 3.864111 3.573702 5.581600 12.920591 17 C 5.217509 4.491135 4.566044 6.618847 13.705579 18 C 5.917986 4.713519 5.056545 6.863024 13.686352 19 C 5.899164 4.251877 4.624970 6.156680 12.923206 20 C 5.221589 3.514848 3.597590 5.054137 12.131888 21 C 5.776877 4.609277 3.771116 2.379415 9.932326 22 C 6.740375 5.840751 4.844292 1.342440 8.902512 23 C 8.445997 7.961610 6.796703 2.305694 7.773676 24 C 8.862745 8.018171 6.991505 1.337967 6.858558 25 C 10.285395 9.328187 8.355966 2.437355 5.387483 26 C 11.273314 10.488966 9.436560 3.716681 4.831592 27 C 12.593749 11.713177 10.705505 4.858752 3.508406 28 C 13.008735 11.902822 11.011032 5.060386 2.592679 29 C 12.169977 10.899624 10.106868 4.216829 3.510134 30 C 10.801124 9.577419 8.755880 2.831893 4.831651 31 C 14.412969 13.255117 12.393638 6.458616 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447304 33 H 2.151269 3.234462 2.133993 6.575438 13.991131 34 H 4.314327 4.222830 3.698895 5.786352 13.145438 35 H 6.752459 5.612697 6.066737 7.788194 14.357986 36 H 6.286859 4.767220 4.184665 2.555407 9.730035 37 H 9.158492 8.856007 7.639312 3.342454 7.711465 38 H 11.114356 10.544572 9.407477 4.076204 5.630003 39 H 13.386104 12.614728 11.559307 5.821710 3.490971 40 H 12.673349 11.249377 10.562084 4.855283 3.493176 41 H 10.215263 8.837392 8.121497 2.470629 5.650012 42 H 4.206681 2.498901 2.052405 4.771520 11.978027 43 H 3.977037 3.231025 2.077035 4.546984 11.807287 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270432 1.550199 0.000000 15 C 4.199034 3.791067 2.563732 1.564546 0.000000 16 C 4.365556 3.995628 3.597960 2.566248 1.398682 17 C 4.873423 5.003257 4.741349 3.837002 2.398811 18 C 5.271281 5.757881 5.122243 4.366808 2.802276 19 C 5.104376 5.597137 4.451060 3.866953 2.430429 20 C 4.557452 4.674157 3.170236 2.590759 1.396176 21 C 5.681709 4.646545 2.493198 1.478695 2.431597 22 C 6.834709 5.514481 3.561877 2.568851 3.621803 23 C 8.811625 7.157130 5.614666 4.728636 5.849435 24 C 9.021196 7.593310 5.667963 4.791886 5.767956 25 C 10.386024 9.018385 6.988355 6.162388 7.044683 26 C 11.488085 9.979884 8.104545 7.294953 8.252298 27 C 12.756046 11.303867 9.341525 8.555888 9.449647 28 C 13.027549 11.749714 9.604104 8.841591 9.604234 29 C 12.073407 10.952266 8.689009 7.939672 8.594973 30 C 10.729750 9.582719 7.347654 6.565936 7.263846 31 C 14.401853 13.157744 10.977030 10.236560 10.958584 32 H 1.081804 3.133618 4.456424 5.287906 4.952573 33 H 3.149592 1.080256 2.849013 3.379960 4.186031 34 H 4.508792 3.767853 3.835575 2.794894 2.180767 35 H 6.062225 6.717347 6.197626 5.451944 3.887754 36 H 5.965119 5.258132 2.899171 2.195388 2.671146 37 H 9.633086 7.870126 6.524580 5.674142 6.812154 38 H 11.455960 9.810611 8.146211 7.340430 8.389542 39 H 13.619341 12.084192 10.219989 9.442022 10.380166 40 H 12.468783 11.497046 9.144155 8.435019 8.967952 41 H 10.032176 9.047744 6.717447 5.957524 6.530463 42 H 3.746409 3.333368 1.087811 2.178243 2.831468 43 H 4.104969 2.765179 1.092646 2.154551 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549600 4.681390 4.983295 4.275643 3.000196 22 C 4.497819 5.666744 6.088325 5.491801 4.295713 23 C 6.441353 7.632639 8.232587 7.797348 6.665186 24 C 6.550874 7.633635 8.002430 7.399565 6.309559 25 C 7.857328 8.850859 9.100429 8.436805 7.425461 26 C 8.975538 10.005440 10.349182 9.755688 8.735502 27 C 10.202407 11.169341 11.422589 10.784995 9.821832 28 C 10.443461 11.309170 11.391973 10.660132 9.779205 29 C 9.506508 10.308043 10.275832 9.472244 8.633744 30 C 8.180660 9.039459 9.074891 8.289673 7.382256 31 C 11.803550 12.621299 12.643180 11.891688 11.063541 32 H 5.021812 5.271927 5.523862 5.427491 5.116724 33 H 4.325171 5.475809 6.376811 6.266330 5.258427 34 H 1.083521 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857941 4.848901 3.903625 2.691704 37 H 7.299742 8.497363 9.176221 8.811659 7.694079 38 H 9.017157 10.115482 10.597247 10.092858 9.029486 39 H 11.081570 12.072707 12.386779 11.792182 10.817627 40 H 9.924732 10.628702 10.456346 9.588030 8.841290 41 H 7.519061 8.309419 8.230662 7.371297 6.503520 42 H 4.065419 5.020924 5.104231 4.184843 2.930226 43 H 4.462534 5.698782 6.163820 5.500303 4.183983 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790670 2.424663 0.000000 24 C 3.528320 2.224615 1.405560 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025229 4.731375 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475758 5.552135 4.973713 3.757727 2.422380 30 C 5.109251 4.167750 3.798422 2.478917 1.402524 31 C 8.799640 7.748810 6.624679 5.695798 4.224710 32 H 6.611564 7.817012 9.852081 10.016957 11.362702 33 H 4.655167 5.274462 6.602647 7.212312 8.656706 34 H 3.878169 4.601828 6.248428 6.588131 7.958087 35 H 6.018833 7.082496 9.175107 8.912294 9.949122 36 H 1.085180 2.089387 4.459094 3.868767 4.927957 37 H 4.837177 3.487728 1.081709 2.240339 2.944186 38 H 6.208627 4.846894 2.715388 2.748210 2.168012 39 H 8.159073 6.877760 5.059501 4.653825 3.405329 40 H 6.957265 6.194236 5.919339 4.625708 3.406472 41 H 4.480389 3.780241 4.073568 2.669513 2.150135 42 H 2.695707 3.887555 6.088618 5.899755 7.095087 43 H 2.765776 3.475529 5.195204 5.372170 6.686632 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496294 13.748199 13.971612 12.973862 11.644135 33 H 9.503947 10.855731 11.417558 10.730632 9.362447 34 H 8.960751 10.242660 10.624293 9.801179 8.455887 35 H 11.193721 12.221411 12.137915 11.005343 9.859058 36 H 6.255532 7.328351 7.317522 6.225298 4.925455 37 H 2.887454 4.221273 5.270614 5.310266 4.321051 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297664 9.448726 9.560107 8.542229 7.254860 43 H 7.694103 8.944982 9.304994 8.497263 7.172208 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835965 4.165618 0.000000 34 H 12.011019 5.237337 3.873646 0.000000 35 H 13.345794 6.167616 7.359432 4.264002 0.000000 36 H 8.635190 6.800923 5.435926 4.512235 5.831819 37 H 6.602455 10.688974 7.209512 6.997511 10.103461 38 H 4.578160 12.493657 9.231119 8.872871 11.470050 39 H 2.673700 14.630558 11.569992 11.053292 13.186743 40 H 2.675654 13.319376 11.362302 10.319882 11.127929 41 H 4.595279 10.900864 8.939553 7.908935 9.001416 42 H 10.883693 4.589116 3.831315 4.537193 6.142368 43 H 10.679707 5.132702 2.758977 4.519877 7.246768 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611296 2.214845 0.000000 39 H 8.329279 4.662299 2.450699 0.000000 40 H 6.549031 6.335651 4.961818 4.307236 0.000000 41 H 4.116986 4.806031 4.304072 4.960228 2.478114 42 H 2.675087 7.062040 8.469914 10.380779 8.881191 43 H 3.313222 6.023200 7.655471 9.765719 9.030518 41 42 43 41 H 0.000000 42 H 6.517882 0.000000 43 H 6.663262 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148718 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763327395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3201 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3193 1092. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000152 -0.000000037 -0.000000028 2 9 -0.000001343 0.000000446 0.000000604 3 9 -0.000000125 -0.000000107 -0.000000153 4 8 -0.000000727 -0.000000065 -0.000000136 5 1 -0.000000726 0.000000098 0.000000070 6 7 -0.000001520 -0.000000432 -0.000000744 7 7 -0.000000919 -0.000000353 -0.000000661 8 7 -0.000000904 -0.000000378 -0.000000664 9 7 0.000000465 -0.000000014 0.000000113 10 7 0.000002420 0.000000226 0.000000549 11 6 -0.000001342 -0.000000357 -0.000000696 12 6 -0.000001228 -0.000000387 -0.000000678 13 6 -0.000000504 -0.000000318 -0.000000518 14 6 -0.000000490 -0.000000154 -0.000000201 15 6 -0.000000599 0.000000080 0.000000041 16 6 -0.000000919 0.000000199 0.000000228 17 6 -0.000001041 0.000000269 0.000000434 18 6 -0.000000836 0.000000275 0.000000419 19 6 -0.000000463 0.000000254 0.000000288 20 6 -0.000000407 0.000000026 0.000000047 21 6 -0.000000066 -0.000000055 -0.000000075 22 6 0.000000095 0.000000027 -0.000000020 23 6 0.000000273 0.000000053 0.000000067 24 6 0.000000568 0.000000084 0.000000120 25 6 0.000000971 0.000000077 0.000000209 26 6 0.000001152 0.000000134 0.000000197 27 6 0.000001520 0.000000075 0.000000334 28 6 0.000001736 0.000000160 0.000000326 29 6 0.000001561 0.000000197 0.000000291 30 6 0.000001181 0.000000068 0.000000248 31 6 0.000002071 0.000000268 0.000000618 32 1 -0.000001499 -0.000000421 -0.000000779 33 1 -0.000001216 -0.000000357 -0.000000673 34 1 -0.000001099 0.000000195 0.000000230 35 1 -0.000000917 0.000000438 0.000000604 36 1 0.000000128 -0.000000051 -0.000000079 37 1 0.000000283 0.000000057 0.000000089 38 1 0.000000913 0.000000098 0.000000220 39 1 0.000001573 0.000000158 0.000000392 40 1 0.000001775 0.000000173 0.000000409 41 1 0.000001106 0.000000103 0.000000243 42 1 -0.000000320 -0.000000348 -0.000000596 43 1 -0.000000427 -0.000000405 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000050 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= 1.59D-11 DEPred=-3.22D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 5.84D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 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 --- 0.00038 0.00279 0.00521 0.00602 0.00967 Eigenvalues --- 0.01183 0.01436 0.01534 0.01691 0.01773 Eigenvalues --- 0.01806 0.01816 0.01934 0.02022 0.02063 Eigenvalues --- 0.02067 0.02125 0.02128 0.02133 0.02161 Eigenvalues --- 0.02170 0.02179 0.02201 0.02211 0.02261 Eigenvalues --- 0.02293 0.02388 0.02424 0.02488 0.02527 Eigenvalues --- 0.02567 0.03602 0.04666 0.05001 0.05441 Eigenvalues --- 0.05501 0.06218 0.06628 0.07207 0.07283 Eigenvalues --- 0.07688 0.08442 0.09407 0.11239 0.12687 Eigenvalues --- 0.14625 0.15665 0.15857 0.15906 0.15943 Eigenvalues --- 0.15996 0.16005 0.16010 0.16018 0.16092 Eigenvalues --- 0.16190 0.16374 0.18707 0.21314 0.22035 Eigenvalues --- 0.22611 0.22965 0.23198 0.23635 0.23780 Eigenvalues --- 0.23876 0.24047 0.24151 0.24686 0.24988 Eigenvalues --- 0.25127 0.25155 0.25220 0.25779 0.26059 Eigenvalues --- 0.27378 0.28053 0.31898 0.32752 0.34195 Eigenvalues --- 0.34441 0.34714 0.34970 0.35226 0.35319 Eigenvalues --- 0.35357 0.35375 0.35446 0.35534 0.35803 Eigenvalues --- 0.35855 0.35888 0.36311 0.36741 0.39713 Eigenvalues --- 0.40283 0.40801 0.41322 0.41787 0.42370 Eigenvalues --- 0.42868 0.43466 0.44650 0.45534 0.45573 Eigenvalues --- 0.46447 0.46633 0.46688 0.47091 0.48485 Eigenvalues --- 0.49105 0.50788 0.51531 0.51945 0.52168 Eigenvalues --- 0.53476 0.54013 0.54417 0.55646 0.57169 Eigenvalues --- 0.59775 0.65280 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.68748765D-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: 0.55942 0.44058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 0.00000 -0.00000 0.00000 -0.00000 3.34980 R2 3.18283 -0.00000 -0.00000 -0.00000 -0.00000 3.18283 R3 2.54781 -0.00000 0.00000 -0.00000 0.00000 2.54781 R4 2.59634 -0.00000 0.00000 0.00000 0.00000 2.59634 R5 1.82744 -0.00000 -0.00000 0.00000 -0.00000 1.82744 R6 2.66125 -0.00000 -0.00000 -0.00000 -0.00000 2.66125 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49610 -0.00000 0.00000 -0.00000 0.00000 2.49610 R9 2.55570 0.00000 -0.00000 0.00000 -0.00000 2.55570 R10 2.49608 -0.00000 0.00000 -0.00000 -0.00000 2.49608 R11 2.54551 -0.00000 -0.00000 0.00000 0.00000 2.54551 R12 2.72463 0.00000 0.00000 -0.00000 0.00000 2.72463 R13 2.53684 0.00000 0.00000 0.00000 0.00000 2.53684 R14 2.52839 -0.00000 -0.00000 0.00000 -0.00000 2.52839 R15 2.19732 -0.00000 0.00000 -0.00000 -0.00000 2.19732 R16 2.04431 0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92945 -0.00000 0.00000 -0.00000 0.00000 2.92945 R19 2.05566 0.00000 -0.00000 0.00000 0.00000 2.05566 R20 2.06480 -0.00000 -0.00000 0.00000 -0.00000 2.06480 R21 2.95656 -0.00000 -0.00000 -0.00000 -0.00000 2.95656 R22 2.79433 0.00000 -0.00000 0.00000 0.00000 2.79433 R23 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 -0.00000 -0.00000 0.00000 -0.00000 2.62176 R26 2.04756 -0.00000 -0.00000 0.00000 -0.00000 2.04756 R27 2.63907 0.00000 0.00000 -0.00000 -0.00000 2.63907 R28 2.61638 0.00000 0.00000 -0.00000 0.00000 2.61638 R29 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 R30 2.58760 -0.00000 0.00000 -0.00000 0.00000 2.58760 R31 2.61097 -0.00000 -0.00000 0.00000 -0.00000 2.61097 R32 2.05069 0.00000 -0.00000 0.00000 0.00000 2.05069 R33 2.65612 -0.00000 0.00000 0.00000 0.00000 2.65612 R34 2.04413 -0.00000 -0.00000 0.00000 -0.00000 2.04413 R35 2.78042 -0.00000 -0.00000 -0.00000 -0.00000 2.78042 R36 2.64895 -0.00000 -0.00000 -0.00000 -0.00000 2.64895 R37 2.65039 -0.00000 -0.00000 -0.00000 -0.00000 2.65039 R38 2.61948 0.00000 -0.00000 0.00000 0.00000 2.61948 R39 2.04933 -0.00000 -0.00000 0.00000 0.00000 2.04933 R40 2.64874 0.00000 -0.00000 0.00000 0.00000 2.64874 R41 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R42 2.65024 0.00000 -0.00000 0.00000 0.00000 2.65024 R43 2.70213 0.00000 -0.00000 0.00000 0.00000 2.70213 R44 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R45 2.04947 0.00000 -0.00000 0.00000 0.00000 2.04947 R46 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 A1 1.55404 -0.00000 -0.00000 -0.00000 -0.00000 1.55404 A2 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A3 1.78760 -0.00000 -0.00000 -0.00000 -0.00000 1.78760 A4 1.78560 -0.00000 -0.00000 -0.00000 -0.00000 1.78560 A5 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A6 2.11293 0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 -0.00000 -0.00000 0.00000 0.00000 2.25423 A8 1.95805 -0.00000 -0.00000 -0.00000 -0.00000 1.95805 A9 2.01055 0.00000 0.00000 0.00000 0.00000 2.01055 A10 2.15137 -0.00000 0.00000 -0.00000 -0.00000 2.15137 A11 2.12124 0.00000 -0.00000 0.00000 -0.00000 2.12124 A12 1.92550 -0.00000 -0.00000 -0.00000 -0.00000 1.92550 A13 2.21606 0.00000 -0.00000 0.00000 0.00000 2.21606 A14 2.14162 0.00000 0.00000 -0.00000 -0.00000 2.14162 A15 1.95829 -0.00000 -0.00000 -0.00000 -0.00000 1.95829 A16 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 -0.00000 0.00000 0.00000 1.90764 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88442 -0.00000 -0.00000 0.00000 0.00000 1.88442 A20 1.91347 -0.00000 0.00000 -0.00000 0.00000 1.91347 A21 1.83597 -0.00000 -0.00000 0.00000 0.00000 1.83597 A22 1.95508 0.00000 0.00000 0.00000 0.00000 1.95508 A23 1.95694 -0.00000 -0.00000 -0.00000 -0.00000 1.95694 A24 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 -0.00000 0.00000 -0.00000 1.93345 A26 1.85071 -0.00000 0.00000 0.00000 0.00000 1.85071 A27 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A28 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A29 2.06009 0.00000 -0.00000 0.00000 -0.00000 2.06009 A30 2.07448 -0.00000 -0.00000 -0.00000 -0.00000 2.07448 A31 2.13680 0.00000 0.00000 0.00000 0.00000 2.13680 A32 2.07047 0.00000 -0.00000 -0.00000 -0.00000 2.07047 A33 2.06400 0.00000 -0.00000 0.00000 -0.00000 2.06400 A34 2.08980 -0.00000 0.00000 -0.00000 -0.00000 2.08980 A35 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A36 2.07548 0.00000 0.00000 -0.00000 0.00000 2.07548 A37 2.06313 -0.00000 -0.00000 -0.00000 -0.00000 2.06313 A38 2.14328 -0.00000 -0.00000 0.00000 -0.00000 2.14328 A39 2.07741 -0.00000 -0.00000 0.00000 -0.00000 2.07741 A40 2.04826 -0.00000 -0.00000 0.00000 -0.00000 2.04826 A41 2.08746 -0.00000 -0.00000 0.00000 -0.00000 2.08746 A42 2.14683 0.00000 0.00000 -0.00000 0.00000 2.14683 A43 2.23023 -0.00000 -0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 0.00000 -0.00000 0.00000 0.00000 2.04154 A45 2.01140 0.00000 0.00000 0.00000 0.00000 2.01140 A46 1.96679 0.00000 0.00000 0.00000 0.00000 1.96679 A47 2.19068 -0.00000 -0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 0.00000 -0.00000 0.00000 0.00000 2.12444 A49 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A50 2.09843 -0.00000 0.00000 -0.00000 0.00000 2.09843 A51 2.23457 -0.00000 -0.00000 -0.00000 -0.00000 2.23457 A52 1.99569 0.00000 -0.00000 0.00000 -0.00000 1.99569 A53 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.18802 -0.00000 -0.00000 -0.00000 -0.00000 2.18802 A55 2.12261 -0.00000 -0.00000 -0.00000 -0.00000 2.12261 A56 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 0.00000 0.00000 0.00000 0.00000 2.08024 A58 2.10510 0.00000 -0.00000 0.00000 0.00000 2.10510 A59 2.10932 -0.00000 -0.00000 0.00000 0.00000 2.10932 A60 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A61 2.08942 -0.00000 -0.00000 -0.00000 -0.00000 2.08942 A62 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A63 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A64 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A65 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A66 2.09385 0.00000 -0.00000 0.00000 0.00000 2.09385 A67 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A68 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A69 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A70 2.10619 0.00000 -0.00000 0.00000 -0.00000 2.10619 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A73 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A74 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D1 -0.00663 -0.00000 -0.00000 0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 -0.00000 0.00000 0.00000 3.08106 D3 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D4 3.13639 0.00000 -0.00000 -0.00000 -0.00000 3.13639 D5 -2.88431 0.00000 0.00000 0.00000 0.00000 -2.88431 D6 -0.78231 -0.00000 0.00000 0.00000 0.00000 -0.78231 D7 1.29611 0.00000 0.00000 0.00000 0.00000 1.29611 D8 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D9 3.13623 -0.00000 0.00000 0.00000 0.00000 3.13623 D10 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D11 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D12 -0.00376 0.00000 -0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 -0.00000 -0.00000 0.00000 0.00000 -3.11417 D14 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 -0.00000 -0.00000 -0.00000 -0.00000 0.00548 D17 -3.13776 0.00000 -0.00000 0.00000 0.00000 -3.13776 D18 3.11262 -0.00000 0.00000 -0.00000 -0.00000 3.11262 D19 -0.03062 0.00000 0.00000 -0.00000 0.00000 -0.03062 D20 1.78203 0.00000 0.00000 -0.00000 -0.00000 1.78203 D21 -0.33439 0.00000 0.00000 0.00000 0.00000 -0.33439 D22 -2.41141 0.00000 0.00000 0.00000 0.00000 -2.41141 D23 -1.32171 0.00000 0.00000 -0.00000 -0.00000 -1.32171 D24 2.84505 0.00000 0.00000 0.00000 0.00000 2.84506 D25 0.76804 0.00000 0.00000 0.00000 0.00000 0.76804 D26 0.01004 0.00000 0.00000 -0.00000 -0.00000 0.01004 D27 -3.07997 0.00000 0.00000 -0.00000 -0.00000 -3.07997 D28 -0.00900 -0.00000 -0.00000 0.00000 0.00000 -0.00900 D29 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D30 1.14070 0.00000 0.00000 -0.00000 -0.00000 1.14070 D31 -0.97535 -0.00000 0.00000 -0.00000 -0.00000 -0.97535 D32 -3.02430 -0.00000 0.00000 -0.00000 -0.00000 -3.02430 D33 -3.05084 0.00000 0.00000 -0.00000 -0.00000 -3.05084 D34 1.11629 -0.00000 0.00000 -0.00000 -0.00000 1.11629 D35 -0.93266 0.00000 0.00000 -0.00000 -0.00000 -0.93266 D36 -0.96255 0.00000 0.00000 -0.00000 -0.00000 -0.96255 D37 -3.07861 -0.00000 0.00000 -0.00000 -0.00000 -3.07861 D38 1.15563 0.00000 0.00000 -0.00000 -0.00000 1.15563 D39 -0.04266 0.00000 -0.00000 0.00000 0.00000 -0.04266 D40 -3.12978 0.00000 -0.00000 0.00000 0.00000 -3.12978 D41 2.00155 -0.00000 -0.00000 0.00000 0.00000 2.00155 D42 -1.08557 -0.00000 -0.00000 0.00000 0.00000 -1.08557 D43 -2.18264 -0.00000 -0.00000 0.00000 0.00000 -2.18264 D44 1.01342 0.00000 -0.00000 0.00000 0.00000 1.01342 D45 0.11028 0.00000 0.00000 0.00000 0.00000 0.11028 D46 -3.02629 0.00000 0.00000 0.00000 0.00000 -3.02629 D47 -1.93497 0.00000 0.00000 -0.00000 0.00000 -1.93497 D48 1.21165 0.00000 0.00000 -0.00000 -0.00000 1.21165 D49 2.24909 0.00000 0.00000 0.00000 0.00000 2.24909 D50 -0.88749 0.00000 0.00000 0.00000 0.00000 -0.88749 D51 -3.11102 0.00000 -0.00000 0.00000 0.00000 -3.11102 D52 -0.02790 0.00000 -0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 0.00000 -0.00000 0.00000 0.00000 -0.02176 D54 3.06136 0.00000 0.00000 0.00000 0.00000 3.06136 D55 0.05414 -0.00000 -0.00000 -0.00000 -0.00000 0.05414 D56 -3.12586 -0.00000 0.00000 -0.00000 -0.00000 -3.12586 D57 -3.03395 -0.00000 -0.00000 -0.00000 -0.00000 -3.03395 D58 0.06923 -0.00000 -0.00000 -0.00000 -0.00000 0.06923 D59 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D60 -0.05358 0.00000 0.00000 0.00000 0.00000 -0.05358 D61 0.05399 0.00000 -0.00000 0.00000 -0.00000 0.05399 D62 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D63 -3.10966 0.00000 -0.00000 -0.00000 -0.00000 -3.10966 D64 0.08507 0.00000 -0.00000 -0.00000 -0.00000 0.08507 D65 0.08401 -0.00000 -0.00000 -0.00000 -0.00000 0.08401 D66 -3.00444 -0.00000 -0.00000 -0.00000 -0.00000 -3.00444 D67 -0.03692 0.00000 0.00000 0.00000 0.00000 -0.03692 D68 3.04896 0.00000 0.00000 0.00000 0.00000 3.04896 D69 3.06295 -0.00000 0.00000 0.00000 0.00000 3.06295 D70 -0.03941 0.00000 0.00000 0.00000 0.00000 -0.03941 D71 0.07826 0.00000 -0.00000 -0.00000 -0.00000 0.07826 D72 -3.12181 0.00000 -0.00000 0.00000 0.00000 -3.12181 D73 -3.06828 0.00000 0.00000 -0.00000 -0.00000 -3.06828 D74 0.01484 0.00000 -0.00000 0.00000 0.00000 0.01484 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 3.13543 -0.00000 -0.00000 -0.00000 -0.00000 3.13543 D77 -3.13033 0.00000 0.00000 0.00000 0.00000 -3.13033 D78 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D79 -3.08537 0.00000 0.00000 -0.00000 0.00000 -3.08537 D80 0.05654 0.00000 0.00000 -0.00000 0.00000 0.05654 D81 0.06679 0.00000 0.00000 -0.00000 0.00000 0.06679 D82 -3.07449 0.00000 0.00000 0.00000 0.00000 -3.07449 D83 -3.13889 -0.00000 0.00000 0.00000 0.00000 -3.13889 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D86 -3.13437 0.00000 0.00000 -0.00000 0.00000 -3.13437 D87 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D88 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D89 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 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 -3.14089 0.00000 -0.00000 -0.00000 -0.00000 -3.14089 D93 3.13604 0.00000 -0.00000 0.00000 0.00000 3.13604 D94 -0.00402 -0.00000 -0.00000 0.00000 -0.00000 -0.00402 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D97 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D98 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D103 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D104 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 D105 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.799518D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7726 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6843 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3482 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3739 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4083 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3209 -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) 1.347 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4418 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3424 -DE/DX = 0.0 ! ! R14 R(9,24) 1.338 -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) 1.5502 -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) 1.5645 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4787 -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) 1.3874 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3965 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3845 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0901 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3817 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4056 -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) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -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) 89.0398 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2526 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.422 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3073 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7509 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.062 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1581 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1879 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1961 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2643 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5381 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3228 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9711 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7061 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2017 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6332 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0865 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.969 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6335 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1933 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0177 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1247 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7909 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.7783 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0381 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8975 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9973 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0344 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8588 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4297 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6291 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2586 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.737 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9393 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9163 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2086 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8009 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.027 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3567 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6028 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.0043 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7829 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9716 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.245 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6887 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5165 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7212 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7359 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2314 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0314 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3449 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2881 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3645 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6165 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1945 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.189 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6132 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8553 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.531 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7152 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2642 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0206 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1423 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8891 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9686 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6645 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9915 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3439 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6757 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1391 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1851 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0092 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9852 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3796 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5316 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0886 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7018 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2587 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8231 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2618 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1246 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6928 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.257 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8425 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2157 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4288 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0553 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.521 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3138 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7807 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3398 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7547 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1027 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1593 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1635 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7284 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.0096 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0055 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5754 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4691 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5158 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9738 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3575 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.8836 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.2798 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.8004 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9585 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4377 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.15 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3911 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2127 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.444 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3229 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6803 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1986 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0563 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0648 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3187 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3937 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.8653 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.4222 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.8631 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8493 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2484 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5984 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.247 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4029 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.1019 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0987 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8328 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9667 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8719 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0698 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0932 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8485 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1707 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.874 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8134 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.1419 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1153 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.6925 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.494 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2582 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.484 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.8665 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7993 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8501 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2207 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6468 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3549 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0712 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7788 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2394 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8267 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1551 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8449 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4324 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1369 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5859 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8588 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0702 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1234 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9476 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.047 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9596 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6821 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2305 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.058 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.968 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8549 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1192 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0712 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9674 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9547 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0067 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0203 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9486 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.941 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191092 5.353120 7.722421 2 9 0 -0.345952 7.427530 1.440819 3 9 0 2.937926 10.161920 4.811279 4 8 0 2.709228 5.928211 5.037445 5 1 0 1.762696 5.737763 4.982921 6 7 0 5.190718 6.074246 1.646472 7 7 0 4.918948 8.140723 2.528119 8 7 0 4.747449 7.191996 3.476563 9 7 0 1.873033 7.725543 8.747425 10 7 0 -0.087980 9.148334 15.955433 11 6 0 5.182507 7.419806 1.453171 12 6 0 4.908908 5.970251 2.932739 13 6 0 4.402073 7.547494 4.830505 14 6 0 2.898130 7.320670 5.130208 15 6 0 2.004722 8.102932 4.111537 16 6 0 1.189330 7.401611 3.217336 17 6 0 0.433742 8.115838 2.298762 18 6 0 0.416014 9.512172 2.283204 19 6 0 1.251638 10.201944 3.145102 20 6 0 2.037193 9.495469 4.016176 21 6 0 2.545284 7.842655 6.467956 22 6 0 2.193872 7.120994 7.592553 23 6 0 1.764577 5.501290 9.345052 24 6 0 1.638399 6.847419 9.729260 25 6 0 1.270645 7.318363 11.073802 26 6 0 1.083752 6.426703 12.139145 27 6 0 0.734279 6.892971 13.396890 28 6 0 0.567067 8.268795 13.606112 29 6 0 0.753729 9.169879 12.547780 30 6 0 1.102580 8.693108 11.294941 31 6 0 0.205926 8.753790 14.901869 32 1 0 5.382468 7.883029 0.496228 33 1 0 4.813881 5.059232 3.505423 34 1 0 1.165349 6.319019 3.179413 35 1 0 -0.295272 10.011141 1.624893 36 1 0 2.555506 8.920424 6.594150 37 1 0 1.616519 4.618296 9.952089 38 1 0 1.213231 5.359024 12.000068 39 1 0 0.591760 6.198214 14.217151 40 1 0 0.624230 10.233972 12.712529 41 1 0 1.248158 9.382047 10.470658 42 1 0 4.657146 8.595563 4.971291 43 1 0 4.980498 6.932497 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085075 0.000000 3 F 5.670720 5.442494 0.000000 4 O 2.794331 4.951545 4.245910 0.000000 5 H 2.799345 4.455131 4.580807 0.967040 0.000000 6 N 6.814318 5.703367 5.639163 4.204500 4.795461 7 N 6.495590 5.423102 3.636275 4.009338 4.664996 8 N 5.286182 5.490215 3.725089 2.861442 3.645909 9 N 2.603879 7.641936 4.750071 4.206373 4.258513 10 N 9.347744 14.618541 11.592051 11.721605 11.638429 11 C 7.247292 5.528479 4.882030 4.603150 5.194565 12 C 5.541518 5.653586 4.998377 3.044692 3.762439 13 C 4.250516 5.835076 2.996552 2.351729 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542541 3.621405 2.366420 2.466383 2.532175 16 C 5.049320 2.348143 3.635595 2.791737 2.492875 17 C 6.335374 1.348243 4.095134 4.178987 3.824404 18 C 7.073450 2.374014 3.629514 5.068476 4.831996 19 C 6.733907 3.626879 2.370931 4.895950 4.854654 20 C 5.560484 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814093 2.877106 2.395482 2.692275 22 C 1.772639 6.662470 4.187641 2.866514 2.984866 23 C 1.684281 8.404857 6.607066 4.430587 4.368537 24 C 2.562382 8.542390 6.071345 4.899464 4.875913 25 C 3.992638 9.768299 7.077065 6.359217 6.311834 26 C 4.678273 10.839737 8.431337 7.302384 7.221299 27 C 6.057479 12.016667 9.447477 8.643582 8.554942 28 C 6.764350 12.228478 9.303439 9.137244 9.066150 29 C 6.318049 11.296444 8.099896 8.410559 8.368066 30 C 5.010317 10.040102 6.896650 7.027249 7.000816 31 C 8.188402 13.537482 10.548302 10.562068 10.483582 32 H 8.294768 5.823618 5.457911 5.620514 6.151042 33 H 4.974783 6.041134 5.591233 2.744409 3.457331 34 H 4.756472 2.556470 4.535736 2.447157 1.986786 35 H 8.065916 2.590657 4.541955 6.110880 5.811484 36 H 3.759182 6.099509 2.205943 3.376433 3.654304 37 H 2.416925 9.175228 7.675013 5.202270 5.095803 38 H 4.387997 10.872328 8.815956 7.144235 7.048810 39 H 6.741927 12.869545 10.473104 9.424626 9.319556 40 H 7.153946 11.656278 8.233356 9.043987 9.014369 41 H 4.967312 9.375464 5.957524 6.601781 6.607633 42 H 4.915645 6.233741 2.331264 3.303563 4.067554 43 H 3.886877 6.729736 3.887081 2.530632 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009829 6.937559 6.027348 0.000000 10 N 15.558311 14.365840 13.525192 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526797 12 C 1.320877 2.207887 1.347024 6.790299 14.305931 13 C 3.595899 2.433117 1.441811 4.665834 12.103194 14 C 4.352695 3.395152 2.484165 3.781402 11.377289 15 C 4.510286 3.316828 2.958977 4.653087 12.072702 16 C 4.498958 3.864111 3.573702 5.581600 12.920591 17 C 5.217509 4.491135 4.566044 6.618847 13.705579 18 C 5.917986 4.713519 5.056545 6.863024 13.686352 19 C 5.899164 4.251877 4.624970 6.156680 12.923206 20 C 5.221589 3.514848 3.597590 5.054137 12.131888 21 C 5.776877 4.609277 3.771116 2.379415 9.932326 22 C 6.740375 5.840751 4.844292 1.342440 8.902512 23 C 8.445997 7.961610 6.796703 2.305694 7.773676 24 C 8.862745 8.018171 6.991505 1.337967 6.858558 25 C 10.285395 9.328187 8.355966 2.437355 5.387483 26 C 11.273314 10.488966 9.436560 3.716681 4.831592 27 C 12.593749 11.713177 10.705505 4.858752 3.508406 28 C 13.008735 11.902822 11.011032 5.060386 2.592679 29 C 12.169977 10.899624 10.106868 4.216829 3.510134 30 C 10.801124 9.577419 8.755880 2.831893 4.831651 31 C 14.412969 13.255117 12.393638 6.458616 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447304 33 H 2.151269 3.234462 2.133993 6.575438 13.991131 34 H 4.314327 4.222830 3.698895 5.786352 13.145438 35 H 6.752459 5.612697 6.066737 7.788194 14.357986 36 H 6.286859 4.767220 4.184665 2.555407 9.730035 37 H 9.158492 8.856007 7.639312 3.342454 7.711465 38 H 11.114356 10.544572 9.407477 4.076204 5.630003 39 H 13.386104 12.614728 11.559307 5.821710 3.490971 40 H 12.673349 11.249377 10.562084 4.855283 3.493176 41 H 10.215263 8.837392 8.121497 2.470629 5.650012 42 H 4.206681 2.498901 2.052405 4.771520 11.978027 43 H 3.977037 3.231025 2.077035 4.546984 11.807287 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270432 1.550199 0.000000 15 C 4.199034 3.791067 2.563732 1.564546 0.000000 16 C 4.365556 3.995628 3.597960 2.566248 1.398682 17 C 4.873423 5.003257 4.741349 3.837002 2.398811 18 C 5.271281 5.757881 5.122243 4.366808 2.802276 19 C 5.104376 5.597137 4.451060 3.866953 2.430429 20 C 4.557452 4.674157 3.170236 2.590759 1.396176 21 C 5.681709 4.646545 2.493198 1.478695 2.431597 22 C 6.834709 5.514481 3.561877 2.568851 3.621803 23 C 8.811625 7.157130 5.614666 4.728636 5.849435 24 C 9.021196 7.593310 5.667963 4.791886 5.767956 25 C 10.386024 9.018385 6.988355 6.162388 7.044683 26 C 11.488085 9.979884 8.104545 7.294953 8.252298 27 C 12.756046 11.303867 9.341525 8.555888 9.449647 28 C 13.027549 11.749714 9.604104 8.841591 9.604234 29 C 12.073407 10.952266 8.689009 7.939672 8.594973 30 C 10.729750 9.582719 7.347654 6.565936 7.263846 31 C 14.401853 13.157744 10.977030 10.236560 10.958584 32 H 1.081804 3.133618 4.456424 5.287906 4.952573 33 H 3.149592 1.080256 2.849013 3.379960 4.186031 34 H 4.508792 3.767853 3.835575 2.794894 2.180767 35 H 6.062225 6.717347 6.197626 5.451944 3.887754 36 H 5.965119 5.258132 2.899171 2.195388 2.671146 37 H 9.633086 7.870126 6.524580 5.674142 6.812154 38 H 11.455960 9.810611 8.146211 7.340430 8.389542 39 H 13.619341 12.084192 10.219989 9.442022 10.380166 40 H 12.468783 11.497046 9.144155 8.435019 8.967952 41 H 10.032176 9.047744 6.717447 5.957524 6.530463 42 H 3.746409 3.333368 1.087811 2.178243 2.831468 43 H 4.104969 2.765179 1.092646 2.154551 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549600 4.681390 4.983295 4.275643 3.000196 22 C 4.497819 5.666744 6.088325 5.491801 4.295713 23 C 6.441353 7.632639 8.232587 7.797348 6.665186 24 C 6.550874 7.633635 8.002430 7.399565 6.309559 25 C 7.857328 8.850859 9.100429 8.436805 7.425461 26 C 8.975538 10.005440 10.349182 9.755688 8.735502 27 C 10.202407 11.169341 11.422589 10.784995 9.821832 28 C 10.443461 11.309170 11.391973 10.660132 9.779205 29 C 9.506508 10.308043 10.275832 9.472244 8.633744 30 C 8.180660 9.039459 9.074891 8.289673 7.382256 31 C 11.803550 12.621299 12.643180 11.891688 11.063541 32 H 5.021812 5.271927 5.523862 5.427491 5.116724 33 H 4.325171 5.475809 6.376811 6.266330 5.258427 34 H 1.083521 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857941 4.848901 3.903625 2.691704 37 H 7.299742 8.497363 9.176221 8.811659 7.694079 38 H 9.017157 10.115482 10.597247 10.092858 9.029486 39 H 11.081570 12.072707 12.386779 11.792182 10.817627 40 H 9.924732 10.628702 10.456346 9.588030 8.841290 41 H 7.519061 8.309419 8.230662 7.371297 6.503520 42 H 4.065419 5.020924 5.104231 4.184843 2.930226 43 H 4.462534 5.698782 6.163820 5.500303 4.183983 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790670 2.424663 0.000000 24 C 3.528320 2.224615 1.405560 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025229 4.731375 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475758 5.552135 4.973713 3.757727 2.422380 30 C 5.109251 4.167750 3.798422 2.478917 1.402524 31 C 8.799640 7.748810 6.624679 5.695798 4.224710 32 H 6.611564 7.817012 9.852081 10.016957 11.362702 33 H 4.655167 5.274462 6.602647 7.212312 8.656706 34 H 3.878169 4.601828 6.248428 6.588131 7.958087 35 H 6.018833 7.082496 9.175107 8.912294 9.949122 36 H 1.085180 2.089387 4.459094 3.868767 4.927957 37 H 4.837177 3.487728 1.081709 2.240339 2.944186 38 H 6.208627 4.846894 2.715388 2.748210 2.168012 39 H 8.159073 6.877760 5.059501 4.653825 3.405329 40 H 6.957265 6.194236 5.919339 4.625708 3.406472 41 H 4.480389 3.780241 4.073568 2.669513 2.150135 42 H 2.695707 3.887555 6.088618 5.899755 7.095087 43 H 2.765776 3.475529 5.195204 5.372170 6.686632 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496294 13.748199 13.971612 12.973862 11.644135 33 H 9.503947 10.855731 11.417558 10.730632 9.362447 34 H 8.960751 10.242660 10.624293 9.801179 8.455887 35 H 11.193721 12.221411 12.137915 11.005343 9.859058 36 H 6.255532 7.328351 7.317522 6.225298 4.925455 37 H 2.887454 4.221273 5.270614 5.310266 4.321051 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297664 9.448726 9.560107 8.542229 7.254860 43 H 7.694103 8.944982 9.304994 8.497263 7.172208 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835965 4.165618 0.000000 34 H 12.011019 5.237337 3.873646 0.000000 35 H 13.345794 6.167616 7.359432 4.264002 0.000000 36 H 8.635190 6.800923 5.435926 4.512235 5.831819 37 H 6.602455 10.688974 7.209512 6.997511 10.103461 38 H 4.578160 12.493657 9.231119 8.872871 11.470050 39 H 2.673700 14.630558 11.569992 11.053292 13.186743 40 H 2.675654 13.319376 11.362302 10.319882 11.127929 41 H 4.595279 10.900864 8.939553 7.908935 9.001416 42 H 10.883693 4.589116 3.831315 4.537193 6.142368 43 H 10.679707 5.132702 2.758977 4.519877 7.246768 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611296 2.214845 0.000000 39 H 8.329279 4.662299 2.450699 0.000000 40 H 6.549031 6.335651 4.961818 4.307236 0.000000 41 H 4.116986 4.806031 4.304072 4.960228 2.478114 42 H 2.675087 7.062040 8.469914 10.380779 8.881191 43 H 3.313222 6.023200 7.655471 9.765719 9.030518 41 42 43 41 H 0.000000 42 H 6.517882 0.000000 43 H 6.663262 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148718 0.0583604 0.0552026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04374 -24.75519 -24.75129 -19.23616 -14.46900 Alpha occ. eigenvalues -- -14.41029 -14.39997 -14.38407 -14.36839 -10.32671 Alpha occ. eigenvalues -- -10.31579 -10.29795 -10.29601 -10.29370 -10.29019 Alpha occ. eigenvalues -- -10.28214 -10.28093 -10.27591 -10.27351 -10.26910 Alpha occ. eigenvalues -- -10.26092 -10.26084 -10.25231 -10.24949 -10.24865 Alpha occ. eigenvalues -- -10.24556 -10.24086 -10.22848 -10.21974 -10.19451 Alpha occ. eigenvalues -- -8.05893 -6.00512 -6.00140 -5.99958 -1.24180 Alpha occ. eigenvalues -- -1.23148 -1.11211 -1.09521 -1.02584 -0.93912 Alpha occ. eigenvalues -- -0.93407 -0.90865 -0.88888 -0.87091 -0.86021 Alpha occ. eigenvalues -- -0.85669 -0.82680 -0.79371 -0.79255 -0.76535 Alpha occ. eigenvalues -- -0.75547 -0.73810 -0.68928 -0.67838 -0.65157 Alpha occ. eigenvalues -- -0.64912 -0.63286 -0.62429 -0.61941 -0.60963 Alpha occ. eigenvalues -- -0.59563 -0.58296 -0.56555 -0.56155 -0.54626 Alpha occ. eigenvalues -- -0.53845 -0.52975 -0.51730 -0.50898 -0.50705 Alpha occ. eigenvalues -- -0.49256 -0.48326 -0.47643 -0.47246 -0.46907 Alpha occ. eigenvalues -- -0.46770 -0.45586 -0.45455 -0.44843 -0.44464 Alpha occ. eigenvalues -- -0.43769 -0.43475 -0.42998 -0.42534 -0.42333 Alpha occ. eigenvalues -- -0.41885 -0.40029 -0.39694 -0.38505 -0.38386 Alpha occ. eigenvalues -- -0.38225 -0.37711 -0.36920 -0.35784 -0.35272 Alpha occ. eigenvalues -- -0.34630 -0.33583 -0.33405 -0.32583 -0.32097 Alpha occ. eigenvalues -- -0.30584 -0.29565 -0.28957 -0.28083 -0.26917 Alpha occ. eigenvalues -- -0.26398 -0.24207 -0.19366 Alpha virt. eigenvalues -- -0.15830 -0.07756 -0.02825 -0.01844 -0.00132 Alpha virt. eigenvalues -- 0.00406 0.00742 0.01313 0.02674 0.03222 Alpha virt. eigenvalues -- 0.05034 0.06524 0.08574 0.09757 0.10259 Alpha virt. eigenvalues -- 0.10823 0.11929 0.12800 0.13846 0.14019 Alpha virt. eigenvalues -- 0.15025 0.15381 0.15699 0.16398 0.16979 Alpha virt. eigenvalues -- 0.17333 0.17579 0.17812 0.18358 0.19004 Alpha virt. eigenvalues -- 0.19989 0.20391 0.20808 0.21928 0.22201 Alpha virt. eigenvalues -- 0.23006 0.23920 0.24767 0.25549 0.26569 Alpha virt. eigenvalues -- 0.27171 0.28573 0.29265 0.30061 0.30528 Alpha virt. eigenvalues -- 0.32162 0.32602 0.34228 0.34708 0.35333 Alpha virt. eigenvalues -- 0.36153 0.37343 0.38333 0.39857 0.40052 Alpha virt. eigenvalues -- 0.41114 0.43081 0.44414 0.45319 0.46932 Alpha virt. eigenvalues -- 0.47675 0.48373 0.49008 0.49662 0.49956 Alpha virt. eigenvalues -- 0.50488 0.51513 0.52196 0.53235 0.53630 Alpha virt. eigenvalues -- 0.53804 0.54052 0.54661 0.54854 0.55511 Alpha virt. eigenvalues -- 0.56120 0.56413 0.57346 0.57741 0.57916 Alpha virt. eigenvalues -- 0.58676 0.58981 0.59373 0.59575 0.59989 Alpha virt. eigenvalues -- 0.60483 0.61420 0.61796 0.62213 0.62485 Alpha virt. eigenvalues -- 0.63877 0.64229 0.64898 0.65403 0.65632 Alpha virt. eigenvalues -- 0.66186 0.66567 0.66782 0.67195 0.68122 Alpha virt. eigenvalues -- 0.69921 0.70404 0.70586 0.71292 0.72071 Alpha virt. eigenvalues -- 0.72309 0.72907 0.73817 0.74575 0.75652 Alpha virt. eigenvalues -- 0.76020 0.77087 0.77413 0.77611 0.78400 Alpha virt. eigenvalues -- 0.78870 0.79166 0.79621 0.80147 0.80493 Alpha virt. eigenvalues -- 0.81889 0.82334 0.83094 0.83383 0.83513 Alpha virt. eigenvalues -- 0.84010 0.84678 0.85809 0.86173 0.86532 Alpha virt. eigenvalues -- 0.86895 0.87654 0.88002 0.88506 0.88941 Alpha virt. eigenvalues -- 0.89941 0.90168 0.90533 0.91608 0.92393 Alpha virt. eigenvalues -- 0.92798 0.93914 0.94453 0.94958 0.96470 Alpha virt. eigenvalues -- 0.97272 0.98038 0.98881 0.99462 1.00705 Alpha virt. eigenvalues -- 1.01589 1.02610 1.04086 1.05465 1.06244 Alpha virt. eigenvalues -- 1.07762 1.09762 1.11113 1.11444 1.12723 Alpha virt. eigenvalues -- 1.13085 1.15056 1.16098 1.16468 1.18084 Alpha virt. eigenvalues -- 1.19289 1.20079 1.21515 1.22516 1.22606 Alpha virt. eigenvalues -- 1.23868 1.23928 1.24963 1.25497 1.27567 Alpha virt. eigenvalues -- 1.27786 1.29505 1.30031 1.30527 1.31073 Alpha virt. eigenvalues -- 1.31459 1.32904 1.34342 1.35124 1.35453 Alpha virt. eigenvalues -- 1.36362 1.36471 1.37081 1.37448 1.38103 Alpha virt. eigenvalues -- 1.39062 1.39887 1.40969 1.41809 1.42296 Alpha virt. eigenvalues -- 1.43643 1.44340 1.45506 1.46213 1.46937 Alpha virt. eigenvalues -- 1.47429 1.48635 1.49405 1.49803 1.50235 Alpha virt. eigenvalues -- 1.51402 1.51529 1.53088 1.53782 1.54842 Alpha virt. eigenvalues -- 1.57419 1.58277 1.61422 1.62612 1.64062 Alpha virt. eigenvalues -- 1.65994 1.66744 1.68496 1.70187 1.71631 Alpha virt. eigenvalues -- 1.72712 1.74352 1.75418 1.76138 1.76804 Alpha virt. eigenvalues -- 1.77619 1.78163 1.78963 1.79776 1.80628 Alpha virt. eigenvalues -- 1.81347 1.81784 1.82810 1.83174 1.84307 Alpha virt. eigenvalues -- 1.85125 1.86835 1.87602 1.88123 1.88580 Alpha virt. eigenvalues -- 1.89221 1.91047 1.91272 1.91741 1.92022 Alpha virt. eigenvalues -- 1.92822 1.92866 1.94623 1.94950 1.95757 Alpha virt. eigenvalues -- 1.95880 1.96519 1.96872 1.97997 1.99301 Alpha virt. eigenvalues -- 2.00108 2.00919 2.02354 2.02630 2.03181 Alpha virt. eigenvalues -- 2.04663 2.05140 2.05786 2.06419 2.06964 Alpha virt. eigenvalues -- 2.08291 2.09435 2.09914 2.10596 2.11395 Alpha virt. eigenvalues -- 2.12428 2.12781 2.14433 2.15614 2.16781 Alpha virt. eigenvalues -- 2.18616 2.19916 2.21908 2.22689 2.24286 Alpha virt. eigenvalues -- 2.24517 2.25461 2.26461 2.27528 2.27985 Alpha virt. eigenvalues -- 2.28003 2.29358 2.30265 2.30469 2.31242 Alpha virt. eigenvalues -- 2.31874 2.32589 2.34098 2.35174 2.36729 Alpha virt. eigenvalues -- 2.37363 2.38599 2.39158 2.39472 2.40213 Alpha virt. eigenvalues -- 2.42139 2.42839 2.43368 2.43983 2.44855 Alpha virt. eigenvalues -- 2.47009 2.47266 2.48105 2.49031 2.49353 Alpha virt. eigenvalues -- 2.49665 2.50953 2.51591 2.52547 2.52756 Alpha virt. eigenvalues -- 2.54610 2.55384 2.57029 2.58296 2.59374 Alpha virt. eigenvalues -- 2.59618 2.60241 2.61451 2.62300 2.63054 Alpha virt. eigenvalues -- 2.63539 2.64082 2.64286 2.65846 2.66415 Alpha virt. eigenvalues -- 2.66944 2.68007 2.69604 2.69969 2.70851 Alpha virt. eigenvalues -- 2.71946 2.74423 2.76209 2.77032 2.77726 Alpha virt. eigenvalues -- 2.80549 2.81505 2.82454 2.82970 2.83147 Alpha virt. eigenvalues -- 2.84823 2.87276 2.88860 2.90723 2.93850 Alpha virt. eigenvalues -- 2.95218 2.96324 2.97573 2.98481 3.04299 Alpha virt. eigenvalues -- 3.04953 3.06782 3.07122 3.09220 3.12460 Alpha virt. eigenvalues -- 3.14511 3.16595 3.18188 3.19219 3.21081 Alpha virt. eigenvalues -- 3.25491 3.26489 3.30662 3.33122 3.36138 Alpha virt. eigenvalues -- 3.38976 3.41434 3.41967 3.44653 3.44853 Alpha virt. eigenvalues -- 3.48630 3.51396 3.51936 3.57227 3.67738 Alpha virt. eigenvalues -- 3.79437 3.83736 3.94945 4.03752 4.04627 Alpha virt. eigenvalues -- 4.05979 4.08955 4.11932 4.13212 4.15263 Alpha virt. eigenvalues -- 4.15556 4.17636 4.18889 4.22839 4.23314 Alpha virt. eigenvalues -- 4.29073 4.32442 4.34560 4.38564 4.42074 Alpha virt. eigenvalues -- 4.42821 4.43436 4.47394 4.53867 4.62838 Alpha virt. eigenvalues -- 4.65005 4.71398 4.78774 4.90803 5.20717 Alpha virt. eigenvalues -- 5.48731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.191853 -0.000000 -0.000003 0.023015 -0.000947 0.000000 2 F -0.000000 9.111150 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.153772 0.000010 0.000001 0.000000 4 O 0.023015 0.000000 0.000010 8.204293 0.289756 -0.000058 5 H -0.000947 0.000000 0.000001 0.289756 0.373001 0.000004 6 N 0.000000 0.000000 0.000000 -0.000058 0.000004 6.775871 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068571 8 N -0.000030 -0.000000 -0.000365 -0.002458 -0.000187 -0.075604 9 N -0.074375 -0.000000 -0.000006 0.000234 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000008 0.000001 0.448891 12 C 0.000002 -0.000000 -0.000009 0.004099 -0.000325 0.503927 13 C -0.000042 0.000000 -0.003556 -0.067688 0.008156 0.005678 14 C -0.002090 -0.000020 -0.001978 0.199046 -0.024683 -0.000043 15 C 0.000882 0.004386 -0.062860 -0.035692 -0.006005 -0.000087 16 C -0.000034 -0.042030 0.002033 -0.003713 0.004667 -0.000193 17 C -0.000009 0.272580 0.000150 0.000883 0.000012 -0.000009 18 C 0.000001 -0.042735 0.001858 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004071 -0.039047 -0.000078 0.000007 0.000001 20 C -0.000067 0.000030 0.238340 0.002491 0.000376 0.000009 21 C -0.073465 0.000000 -0.002974 -0.056170 -0.003707 -0.000000 22 C 0.265258 0.000000 0.000852 -0.007726 0.001179 0.000000 23 C 0.315699 0.000000 0.000000 0.000625 -0.000143 0.000000 24 C -0.070494 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001886 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 -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 0.000130 -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 -0.040910 33 H 0.000037 -0.000000 0.000000 0.004322 -0.000159 -0.029523 34 H -0.000061 -0.000925 -0.000016 0.007075 0.001080 0.000002 35 H -0.000000 0.000289 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004179 -0.000000 0.019258 0.002649 -0.000029 -0.000000 37 H -0.027273 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 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 0.000082 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013628 0.002870 -0.000192 -0.000176 43 H 0.001006 -0.000000 0.000153 -0.001378 -0.000274 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000030 -0.074375 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000365 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002458 0.000234 0.000000 0.000008 0.004099 5 H 0.000001 -0.000187 0.000005 0.000000 0.000001 -0.000325 6 N -0.068571 -0.075604 -0.000000 0.000000 0.448891 0.503927 7 N 6.799210 0.281621 -0.000000 0.000000 0.467167 -0.103995 8 N 0.281621 6.743832 0.000000 0.000000 -0.114608 0.376027 9 N -0.000000 0.000000 6.938764 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.741071 0.000000 0.000000 11 C 0.467167 -0.114608 0.000000 0.000000 4.717193 -0.124715 12 C -0.103995 0.376027 -0.000000 0.000000 -0.124715 4.702375 13 C -0.051620 0.233332 -0.000029 -0.000000 0.008926 -0.041986 14 C -0.001327 -0.044467 0.002694 -0.000000 -0.000078 -0.001800 15 C 0.000831 -0.005816 -0.000090 -0.000000 0.000340 0.000393 16 C -0.000618 0.003792 -0.000001 0.000000 0.000162 0.001665 17 C 0.000027 -0.000120 -0.000000 0.000000 0.000074 0.000017 18 C -0.000039 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000033 -0.000194 -0.000001 0.000000 -0.000009 -0.000010 20 C 0.003499 -0.001975 -0.000020 0.000000 0.000065 -0.000028 21 C -0.000110 0.004751 -0.046312 0.000000 0.000001 0.000275 22 C -0.000001 -0.000003 0.369413 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109930 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464456 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063765 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005049 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000103 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.099434 0.000000 0.000000 29 C -0.000000 0.000000 0.000620 -0.000066 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010065 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.888937 0.000000 0.000000 32 H -0.047458 0.005298 -0.000000 0.000000 0.404051 0.005965 33 H 0.003016 -0.040724 -0.000000 0.000000 0.005434 0.391201 34 H -0.000034 0.000127 0.000000 0.000000 -0.000004 0.000538 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000031 0.000736 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003646 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000524 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015121 -0.000000 0.000000 -0.000000 42 H 0.004483 -0.028744 0.000002 0.000000 -0.000048 0.003821 43 H 0.002476 -0.036109 -0.000025 0.000000 -0.000208 -0.001037 13 14 15 16 17 18 1 S -0.000042 -0.002090 0.000882 -0.000034 -0.000009 0.000001 2 F 0.000000 -0.000020 0.004386 -0.042030 0.272580 -0.042735 3 F -0.003556 -0.001978 -0.062860 0.002033 0.000150 0.001858 4 O -0.067688 0.199046 -0.035692 -0.003713 0.000883 -0.000007 5 H 0.008156 -0.024683 -0.006005 0.004667 0.000012 -0.000030 6 N 0.005678 -0.000043 -0.000087 -0.000193 -0.000009 0.000000 7 N -0.051620 -0.001327 0.000831 -0.000618 0.000027 -0.000039 8 N 0.233332 -0.044467 -0.005816 0.003792 -0.000120 0.000030 9 N -0.000029 0.002694 -0.000090 -0.000001 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008926 -0.000078 0.000340 0.000162 0.000074 -0.000003 12 C -0.041986 -0.001800 0.000393 0.001665 0.000017 0.000001 13 C 5.044737 0.339263 -0.076635 -0.006700 -0.000009 -0.000047 14 C 0.339263 5.000615 0.228334 -0.045756 0.004563 -0.000420 15 C -0.076635 0.228334 5.282704 0.429390 -0.026032 -0.015115 16 C -0.006700 -0.045756 0.429390 5.232033 0.485685 -0.083500 17 C -0.000009 0.004563 -0.026032 0.485685 4.524700 0.500022 18 C -0.000047 -0.000420 -0.015115 -0.083500 0.500022 5.099251 19 C 0.000745 0.008352 -0.073087 -0.060893 -0.023675 0.467570 20 C 0.001018 -0.043928 0.480668 -0.042475 -0.025301 -0.057850 21 C -0.078451 0.364473 -0.070469 0.001631 0.000097 -0.000143 22 C -0.001505 -0.027671 0.001656 0.000190 -0.000004 -0.000003 23 C -0.000001 0.000050 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000130 0.000003 0.000003 0.000004 0.000001 0.000000 33 H 0.001883 -0.000266 0.000104 0.000044 -0.000000 0.000000 34 H -0.000689 -0.009237 -0.043228 0.359477 -0.016530 0.006117 35 H 0.000000 0.000014 0.000589 0.005341 -0.046018 0.366037 36 H -0.001371 -0.023195 -0.009226 -0.000196 0.000008 -0.000015 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.372816 -0.028887 -0.006336 0.000037 0.000010 -0.000011 43 H 0.387038 -0.039543 0.005668 -0.000002 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000067 -0.073465 0.265258 0.315699 -0.070494 2 F 0.004071 0.000030 0.000000 0.000000 0.000000 0.000000 3 F -0.039047 0.238340 -0.002974 0.000852 0.000000 -0.000000 4 O -0.000078 0.002491 -0.056170 -0.007726 0.000625 0.000025 5 H 0.000007 0.000376 -0.003707 0.001179 -0.000143 -0.000002 6 N 0.000001 0.000009 -0.000000 0.000000 0.000000 0.000000 7 N -0.000033 0.003499 -0.000110 -0.000001 -0.000000 -0.000000 8 N -0.000194 -0.001975 0.004751 -0.000003 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.046312 0.369413 -0.109930 0.464456 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000009 0.000065 0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000010 -0.000028 0.000275 -0.000003 -0.000000 -0.000000 13 C 0.000745 0.001018 -0.078451 -0.001505 -0.000001 0.000004 14 C 0.008352 -0.043928 0.364473 -0.027671 0.000050 -0.000165 15 C -0.073087 0.480668 -0.070469 0.001656 0.000008 0.000004 16 C -0.060893 -0.042475 0.001631 0.000190 -0.000001 0.000000 17 C -0.023675 -0.025301 0.000097 -0.000004 -0.000000 0.000000 18 C 0.467570 -0.057850 -0.000143 -0.000003 -0.000000 -0.000000 19 C 5.372748 0.576730 0.001273 -0.000015 0.000000 0.000000 20 C 0.576730 4.574528 -0.002636 0.000223 0.000000 0.000000 21 C 0.001273 -0.002636 5.219891 0.453274 0.005091 0.004446 22 C -0.000015 0.000223 0.453274 5.029310 -0.056674 -0.065508 23 C 0.000000 0.000000 0.005091 -0.056674 5.456994 0.442629 24 C 0.000000 0.000000 0.004446 -0.065508 0.442629 4.695110 25 C 0.000000 0.000000 -0.000219 0.012072 -0.069720 0.338056 26 C -0.000000 0.000000 0.000004 -0.000072 -0.016185 -0.044491 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000118 0.006294 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000208 0.006768 30 C -0.000000 -0.000000 -0.000018 -0.000058 0.011095 -0.041924 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H -0.000106 0.003317 0.000549 -0.000014 -0.000000 -0.000000 35 H -0.031275 0.002905 0.000002 -0.000000 0.000000 0.000000 36 H 0.000164 -0.000349 0.347303 -0.026061 0.000053 0.000432 37 H 0.000000 0.000000 -0.000078 0.002588 0.361345 -0.006429 38 H -0.000000 0.000000 0.000000 -0.000001 0.004195 -0.010093 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000033 -0.000280 0.000543 -0.011206 42 H 0.000105 0.001092 -0.000850 0.000176 0.000000 0.000000 43 H 0.000000 0.000024 -0.002706 0.001086 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001886 0.000129 -0.000000 -0.000001 0.000013 0.000130 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063765 0.005049 -0.000124 -0.000004 0.000620 -0.010065 10 N 0.000013 -0.000093 -0.000103 -0.099434 -0.000066 -0.000092 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000219 0.000004 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.012072 -0.000072 0.000002 0.000001 -0.000014 -0.000058 23 C -0.069720 -0.016185 0.000118 -0.000003 -0.000208 0.011095 24 C 0.338056 -0.044491 0.006294 0.000612 0.006768 -0.041924 25 C 4.844049 0.539664 -0.030293 -0.021147 -0.033603 0.499619 26 C 0.539664 4.949264 0.510807 -0.041658 -0.046291 -0.064046 27 C -0.030293 0.510807 4.854066 0.535133 -0.030979 -0.045174 28 C -0.021147 -0.041658 0.535133 4.915209 0.529278 -0.039652 29 C -0.033603 -0.046291 -0.030979 0.529278 4.876232 0.494640 30 C 0.499619 -0.064046 -0.045174 -0.039652 0.494640 4.969404 31 C 0.001111 0.005068 -0.040850 0.246262 -0.041248 0.004724 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004559 0.002214 0.000075 0.000001 0.000001 -0.000156 38 H -0.034713 0.374258 -0.029238 0.003286 0.000498 0.004106 39 H 0.002576 -0.026898 0.380284 -0.038218 0.003660 0.000529 40 H 0.002744 0.000453 0.003750 -0.039074 0.380865 -0.027122 41 H -0.038641 0.004219 0.000432 0.003414 -0.032068 0.378120 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 -0.000061 -0.000000 0.004179 2 F 0.000000 -0.000000 -0.000000 -0.000925 0.000289 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019258 4 O 0.000000 0.000000 0.004322 0.007075 -0.000000 0.002649 5 H 0.000000 0.000000 -0.000159 0.001080 -0.000000 -0.000029 6 N 0.000000 -0.040910 -0.029523 0.000002 0.000000 -0.000000 7 N 0.000000 -0.047458 0.003016 -0.000034 -0.000000 -0.000007 8 N 0.000000 0.005298 -0.040724 0.000127 -0.000000 0.000031 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000736 10 N 0.888937 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404051 0.005434 -0.000004 0.000000 -0.000000 12 C 0.000000 0.005965 0.391201 0.000538 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.001883 -0.000689 0.000000 -0.001371 14 C 0.000000 0.000003 -0.000266 -0.009237 0.000014 -0.023195 15 C -0.000000 0.000003 0.000104 -0.043228 0.000589 -0.009226 16 C 0.000000 0.000004 0.000044 0.359477 0.005341 -0.000196 17 C -0.000000 0.000001 -0.000000 -0.016530 -0.046018 0.000008 18 C -0.000000 0.000000 0.000000 0.006117 0.366037 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000106 -0.031275 0.000164 20 C 0.000000 0.000000 -0.000005 0.003317 0.002905 -0.000349 21 C -0.000000 -0.000000 0.000038 0.000549 0.000002 0.347303 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026061 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 0.000432 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005068 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040850 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246262 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041248 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004724 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.658944 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506755 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.471861 0.000047 0.000000 -0.000001 34 H -0.000000 0.000000 0.000047 0.533893 -0.000145 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000145 0.557046 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.467428 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005189 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005326 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000073 42 H 0.000000 -0.000020 -0.000085 0.000001 -0.000000 0.000376 43 H -0.000000 0.000005 0.001037 -0.000007 -0.000000 0.000124 37 38 39 40 41 42 1 S -0.027273 0.000012 -0.000000 -0.000000 0.000082 -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 0.013628 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002870 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000192 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000176 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004483 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028744 9 N 0.003646 0.000022 0.000001 -0.000003 0.015121 0.000002 10 N 0.000000 -0.000000 0.000524 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000048 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003821 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372816 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028887 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006336 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 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 0.000105 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001092 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000033 -0.000850 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000280 0.000176 23 C 0.361345 0.004195 0.000005 0.000001 0.000543 0.000000 24 C -0.006429 -0.010093 -0.000166 -0.000157 -0.011206 0.000000 25 C -0.004559 -0.034713 0.002576 0.002744 -0.038641 0.000000 26 C 0.002214 0.374258 -0.026898 0.000453 0.004219 0.000000 27 C 0.000075 -0.029238 0.380284 0.003750 0.000432 -0.000000 28 C 0.000001 0.003286 -0.038218 -0.039074 0.003414 0.000000 29 C 0.000001 0.000498 0.003660 0.380865 -0.032068 -0.000000 30 C -0.000156 0.004106 0.000529 -0.027122 0.378120 -0.000000 31 C 0.000000 -0.000196 -0.005189 -0.005326 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 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 0.000073 0.000376 37 H 0.431107 0.002438 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002438 0.521400 -0.004062 0.000014 -0.000123 0.000000 39 H -0.000002 -0.004062 0.506299 -0.000123 0.000014 0.000000 40 H 0.000000 0.000014 -0.000123 0.507628 -0.004000 0.000000 41 H -0.000007 -0.000123 0.000014 -0.004000 0.508359 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486024 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017135 43 1 S 0.001006 2 F -0.000000 3 F 0.000153 4 O -0.001378 5 H -0.000274 6 N 0.000118 7 N 0.002476 8 N -0.036109 9 N -0.000025 10 N 0.000000 11 C -0.000208 12 C -0.001037 13 C 0.387038 14 C -0.039543 15 C 0.005668 16 C -0.000002 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002706 22 C 0.001086 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 0.001037 34 H -0.000007 35 H -0.000000 36 H 0.000124 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017135 43 H 0.500326 Mulliken charges: 1 1 S 0.444738 2 F -0.306796 3 F -0.319181 4 O -0.566538 5 H 0.358437 6 N -0.519328 7 N -0.288570 8 N -0.297438 9 N -0.496014 10 N -0.531268 11 C 0.187354 12 C 0.283608 13 C -0.073139 14 C 0.148147 15 C -0.005282 16 C -0.240039 17 C 0.348881 18 C -0.240969 19 C -0.203340 20 C 0.289317 21 C -0.064759 22 C 0.048336 23 C -0.345582 24 C 0.291801 25 C 0.054882 26 C -0.151395 27 C -0.114201 28 C 0.045995 29 C -0.108098 30 C -0.134054 31 C 0.287940 32 H 0.166534 33 H 0.191840 34 H 0.158796 35 H 0.145225 36 H 0.217681 37 H 0.235090 38 H 0.168195 39 H 0.180765 40 H 0.179838 41 H 0.176158 42 H 0.197067 43 H 0.199366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.444738 2 F -0.306796 3 F -0.319181 4 O -0.208101 6 N -0.519328 7 N -0.288570 8 N -0.297438 9 N -0.496014 10 N -0.531268 11 C 0.353888 12 C 0.475448 13 C 0.323295 14 C 0.148147 15 C -0.005282 16 C -0.081242 17 C 0.348881 18 C -0.095744 19 C -0.203340 20 C 0.289317 21 C 0.152922 22 C 0.048336 23 C -0.110492 24 C 0.291801 25 C 0.054882 26 C 0.016800 27 C 0.066564 28 C 0.045995 29 C 0.071740 30 C 0.042105 31 C 0.287940 Electronic spatial extent (au): = 101907.7022 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5534 Y= -10.5544 Z= 8.0273 Tot= 13.2717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4632 YY= -334.8390 ZZ= -160.9259 XY= -8.6695 XZ= 42.3726 YZ= -29.5366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.6128 YY= -108.7630 ZZ= 65.1501 XY= -8.6695 XZ= 42.3726 YZ= -29.5366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.6018 YYY= -5891.4772 ZZZ= -4941.9832 XYY= -547.3317 XXY= -1396.5799 XXZ= -1141.6826 XZZ= 107.1089 YZZ= -2184.8399 YYZ= -2021.3774 XYZ= 217.4448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7839.4097 YYYY= -83749.5309 ZZZZ= -108105.2663 XXXY= -8337.5255 XXXZ= -5406.3342 YYYX= -10507.6128 YYYZ= -38043.3430 ZZZX= -588.5061 ZZZY= -50300.4903 XXYY= -12405.9176 XXZZ= -12321.8370 YYZZ= -34830.1149 XXYZ= -8955.5135 YYXZ= -844.1919 ZZXY= 270.2999 N-N= 2.801576332739D+03 E-N=-9.707813950638D+03 KE= 1.741006194709D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\25-Feb-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.1910924781, 5.3531204486,7.7224206401\F,-0.3459523537,7.4275295432,1.4408193112\F, 2.9379262467,10.1619200666,4.8112785757\O,2.709227927,5.9282107016,5.0 374453578\H,1.762695862,5.7377631984,4.9829206022\N,5.190718287,6.0742 457746,1.6464716536\N,4.9189475763,8.1407231908,2.5281194135\N,4.74744 86261,7.1919958127,3.4765633395\N,1.8730325432,7.7255430931,8.74742474 88\N,-0.0879796532,9.1483343012,15.9554329645\C,5.1825073773,7.4198063 31,1.4531713151\C,4.9089078068,5.9702510855,2.9327388805\C,4.402073436 8,7.5474936327,4.8305048565\C,2.8981303997,7.320669971,5.1302082238\C, 2.0047221679,8.1029317319,4.1115368054\C,1.1893297902,7.4016105639,3.2 173359335\C,0.4337424182,8.1158383936,2.2987623477\C,0.4160144459,9.51 21723111,2.2832040615\C,1.2516380603,10.2019442385,3.1451023233\C,2.03 71932137,9.4954687999,4.0161764274\C,2.545283541,7.8426548873,6.467956 1296\C,2.1938717339,7.1209940819,7.5925531906\C,1.7645765788,5.5012896 396,9.3450520114\C,1.6383986837,6.8474187239,9.7292601726\C,1.27064543 14,7.3183628562,11.0738021516\C,1.0837523178,6.4267033707,12.139145427 9\C,0.7342786947,6.8929706531,13.3968904978\C,0.5670672807,8.268795388 5,13.6061115991\C,0.7537290928,9.1698787817,12.547779623\C,1.102579698 7,8.6931082678,11.2949409675\C,0.2059258812,8.7537901399,14.9018694757 \H,5.3824677902,7.8830287925,0.4962280575\H,4.8138809853,5.0592323495, 3.5054227249\H,1.1653491541,6.3190194511,3.1794134376\H,-0.2952724905, 10.0111413119,1.6248933919\H,2.5555062745,8.9204243529,6.5941495045\H, 1.6165192961,4.6182958584,9.9520893825\H,1.2132313684,5.3590238064,12. 0000683335\H,0.5917595801,6.1982143714,14.2171512694\H,0.6242302958,10 .2339715748,12.7125292883\H,1.2481583865,9.3820471338,10.4706582142\H, 4.6571455172,8.5955632387,4.9712912906\H,4.9804982514,6.932496778,5.52 41040767\\Version=ES64L-G16RevA.03\HF=-1753.5464222\RMSD=7.353e-09\RMS F=6.824e-07\Dipole=0.2177073,-4.1524143,3.1581907\Quadrupole=32.425081 4,-80.8626036,48.4375223,-6.4455341,31.503014,-21.9597035\PG=C01 [X(C2 1H13F2N5O1S1)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 6 hours 16 minutes 32.9 seconds. Elapsed time: 0 days 1 hours 34 minutes 16.3 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 11:51:38 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-45602.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1910924781,5.3531204486,7.7224206401 F,0,-0.3459523537,7.4275295432,1.4408193112 F,0,2.9379262467,10.1619200666,4.8112785757 O,0,2.709227927,5.9282107016,5.0374453578 H,0,1.762695862,5.7377631984,4.9829206022 N,0,5.190718287,6.0742457746,1.6464716536 N,0,4.9189475763,8.1407231908,2.5281194135 N,0,4.7474486261,7.1919958127,3.4765633395 N,0,1.8730325432,7.7255430931,8.7474247488 N,0,-0.0879796532,9.1483343012,15.9554329645 C,0,5.1825073773,7.419806331,1.4531713151 C,0,4.9089078068,5.9702510855,2.9327388805 C,0,4.4020734368,7.5474936327,4.8305048565 C,0,2.8981303997,7.320669971,5.1302082238 C,0,2.0047221679,8.1029317319,4.1115368054 C,0,1.1893297902,7.4016105639,3.2173359335 C,0,0.4337424182,8.1158383936,2.2987623477 C,0,0.4160144459,9.5121723111,2.2832040615 C,0,1.2516380603,10.2019442385,3.1451023233 C,0,2.0371932137,9.4954687999,4.0161764274 C,0,2.545283541,7.8426548873,6.4679561296 C,0,2.1938717339,7.1209940819,7.5925531906 C,0,1.7645765788,5.5012896396,9.3450520114 C,0,1.6383986837,6.8474187239,9.7292601726 C,0,1.2706454314,7.3183628562,11.0738021516 C,0,1.0837523178,6.4267033707,12.1391454279 C,0,0.7342786947,6.8929706531,13.3968904978 C,0,0.5670672807,8.2687953885,13.6061115991 C,0,0.7537290928,9.1698787817,12.547779623 C,0,1.1025796987,8.6931082678,11.2949409675 C,0,0.2059258812,8.7537901399,14.9018694757 H,0,5.3824677902,7.8830287925,0.4962280575 H,0,4.8138809853,5.0592323495,3.5054227249 H,0,1.1653491541,6.3190194511,3.1794134376 H,0,-0.2952724905,10.0111413119,1.6248933919 H,0,2.5555062745,8.9204243529,6.5941495045 H,0,1.6165192961,4.6182958584,9.9520893825 H,0,1.2132313684,5.3590238064,12.0000683335 H,0,0.5917595801,6.1982143714,14.2171512694 H,0,0.6242302958,10.2339715748,12.7125292883 H,0,1.2481583865,9.3820471338,10.4706582142 H,0,4.6571455172,8.5955632387,4.9712912906 H,0,4.9804982514,6.932496778,5.5241040767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7726 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6843 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3482 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3739 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4083 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3209 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) 1.347 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4418 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3424 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.338 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) 1.5502 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) 1.5645 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4787 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) 1.3874 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3965 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3845 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0901 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3693 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3817 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0852 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4056 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) 1.4025 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3862 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0845 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4017 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4024 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) 89.0398 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2526 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.422 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.3073 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7509 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.062 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1581 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1879 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1961 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2643 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5381 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3228 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9711 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7061 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.2017 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6332 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0865 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.969 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6335 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.1933 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0177 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1247 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7909 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.7783 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.0381 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8975 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9973 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.0344 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.8588 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.4297 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.6291 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2586 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.737 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9393 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.9163 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.2086 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.8009 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.027 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.3567 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.6028 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.0043 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7829 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9716 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.245 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6887 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5165 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7212 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7359 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2314 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0314 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3449 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2881 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3645 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6165 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1945 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.189 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6132 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.8553 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.531 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7152 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2642 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0206 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1423 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8891 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9686 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6645 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9915 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3439 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6757 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1391 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.1851 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0092 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9852 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3796 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5316 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0886 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7018 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2587 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.8231 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.2618 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1246 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6928 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.257 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8425 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2157 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.4288 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0553 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.521 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3138 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7807 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3398 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7547 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.1027 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1593 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.1635 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.7284 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.0096 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.0055 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5754 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.4691 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5158 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9738 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3575 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.8836 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.2798 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.8004 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.9585 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.4377 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.15 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3911 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.2127 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.444 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3229 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.6803 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.1986 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0563 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.0648 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.3187 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3937 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -110.8653 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.4222 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.8631 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.8493 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.2484 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.5984 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.247 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4029 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.1019 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0987 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.8328 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.9667 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.8719 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0698 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.0932 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8485 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1707 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.874 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8134 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.1419 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1153 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.6925 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.494 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.2582 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.484 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.8665 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.7993 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8501 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2207 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6468 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.3549 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.0712 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7788 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.2394 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.8267 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.1551 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8449 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4324 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1369 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5859 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8588 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0702 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1234 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9476 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.047 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9596 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6821 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2305 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.058 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.968 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8549 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1192 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0712 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9674 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9547 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.0067 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0203 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9486 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.941 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0127 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 2.191092 5.353120 7.722421 2 9 0 -0.345952 7.427530 1.440819 3 9 0 2.937926 10.161920 4.811279 4 8 0 2.709228 5.928211 5.037445 5 1 0 1.762696 5.737763 4.982921 6 7 0 5.190718 6.074246 1.646472 7 7 0 4.918948 8.140723 2.528119 8 7 0 4.747449 7.191996 3.476563 9 7 0 1.873033 7.725543 8.747425 10 7 0 -0.087980 9.148334 15.955433 11 6 0 5.182507 7.419806 1.453171 12 6 0 4.908908 5.970251 2.932739 13 6 0 4.402073 7.547494 4.830505 14 6 0 2.898130 7.320670 5.130208 15 6 0 2.004722 8.102932 4.111537 16 6 0 1.189330 7.401611 3.217336 17 6 0 0.433742 8.115838 2.298762 18 6 0 0.416014 9.512172 2.283204 19 6 0 1.251638 10.201944 3.145102 20 6 0 2.037193 9.495469 4.016176 21 6 0 2.545284 7.842655 6.467956 22 6 0 2.193872 7.120994 7.592553 23 6 0 1.764577 5.501290 9.345052 24 6 0 1.638399 6.847419 9.729260 25 6 0 1.270645 7.318363 11.073802 26 6 0 1.083752 6.426703 12.139145 27 6 0 0.734279 6.892971 13.396890 28 6 0 0.567067 8.268795 13.606112 29 6 0 0.753729 9.169879 12.547780 30 6 0 1.102580 8.693108 11.294941 31 6 0 0.205926 8.753790 14.901869 32 1 0 5.382468 7.883029 0.496228 33 1 0 4.813881 5.059232 3.505423 34 1 0 1.165349 6.319019 3.179413 35 1 0 -0.295272 10.011141 1.624893 36 1 0 2.555506 8.920424 6.594150 37 1 0 1.616519 4.618296 9.952089 38 1 0 1.213231 5.359024 12.000068 39 1 0 0.591760 6.198214 14.217151 40 1 0 0.624230 10.233972 12.712529 41 1 0 1.248158 9.382047 10.470658 42 1 0 4.657146 8.595563 4.971291 43 1 0 4.980498 6.932497 5.524104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085075 0.000000 3 F 5.670720 5.442494 0.000000 4 O 2.794331 4.951545 4.245910 0.000000 5 H 2.799345 4.455131 4.580807 0.967040 0.000000 6 N 6.814318 5.703367 5.639163 4.204500 4.795461 7 N 6.495590 5.423102 3.636275 4.009338 4.664996 8 N 5.286182 5.490215 3.725089 2.861442 3.645909 9 N 2.603879 7.641936 4.750071 4.206373 4.258513 10 N 9.347744 14.618541 11.592051 11.721605 11.638429 11 C 7.247292 5.528479 4.882030 4.603150 5.194565 12 C 5.541518 5.653586 4.998377 3.044692 3.762439 13 C 4.250516 5.835076 2.996552 2.351729 3.203852 14 C 3.330273 4.913968 2.859371 1.408273 1.953586 15 C 4.542541 3.621405 2.366420 2.466383 2.532175 16 C 5.049320 2.348143 3.635595 2.791737 2.492875 17 C 6.335374 1.348243 4.095134 4.178987 3.824404 18 C 7.073450 2.374014 3.629514 5.068476 4.831996 19 C 6.733907 3.626879 2.370931 4.895950 4.854654 20 C 5.560484 4.072864 1.373923 3.770935 3.889768 21 C 2.810145 5.814093 2.877106 2.395482 2.692275 22 C 1.772639 6.662470 4.187641 2.866514 2.984866 23 C 1.684281 8.404857 6.607066 4.430587 4.368537 24 C 2.562382 8.542390 6.071345 4.899464 4.875913 25 C 3.992638 9.768299 7.077065 6.359217 6.311834 26 C 4.678273 10.839737 8.431337 7.302384 7.221299 27 C 6.057479 12.016667 9.447477 8.643582 8.554942 28 C 6.764350 12.228478 9.303439 9.137244 9.066150 29 C 6.318049 11.296444 8.099896 8.410559 8.368066 30 C 5.010317 10.040102 6.896650 7.027249 7.000816 31 C 8.188402 13.537482 10.548302 10.562068 10.483582 32 H 8.294768 5.823618 5.457911 5.620514 6.151042 33 H 4.974783 6.041134 5.591233 2.744409 3.457331 34 H 4.756472 2.556470 4.535736 2.447157 1.986786 35 H 8.065916 2.590657 4.541955 6.110880 5.811484 36 H 3.759182 6.099509 2.205943 3.376433 3.654304 37 H 2.416925 9.175228 7.675013 5.202270 5.095803 38 H 4.387997 10.872328 8.815956 7.144235 7.048810 39 H 6.741927 12.869545 10.473104 9.424626 9.319556 40 H 7.153946 11.656278 8.233356 9.043987 9.014369 41 H 4.967312 9.375464 5.957524 6.601781 6.607633 42 H 4.915645 6.233741 2.331264 3.303563 4.067554 43 H 3.886877 6.729736 3.887081 2.530632 3.474841 6 7 8 9 10 6 N 0.000000 7 N 2.263071 0.000000 8 N 2.189769 1.352421 0.000000 9 N 8.009829 6.937559 6.027348 0.000000 10 N 15.558311 14.365840 13.525192 7.604294 0.000000 11 C 1.359399 1.320870 2.082136 8.015749 15.526797 12 C 1.320877 2.207887 1.347024 6.790299 14.305931 13 C 3.595899 2.433117 1.441811 4.665834 12.103194 14 C 4.352695 3.395152 2.484165 3.781402 11.377289 15 C 4.510286 3.316828 2.958977 4.653087 12.072702 16 C 4.498958 3.864111 3.573702 5.581600 12.920591 17 C 5.217509 4.491135 4.566044 6.618847 13.705579 18 C 5.917986 4.713519 5.056545 6.863024 13.686352 19 C 5.899164 4.251877 4.624970 6.156680 12.923206 20 C 5.221589 3.514848 3.597590 5.054137 12.131888 21 C 5.776877 4.609277 3.771116 2.379415 9.932326 22 C 6.740375 5.840751 4.844292 1.342440 8.902512 23 C 8.445997 7.961610 6.796703 2.305694 7.773676 24 C 8.862745 8.018171 6.991505 1.337967 6.858558 25 C 10.285395 9.328187 8.355966 2.437355 5.387483 26 C 11.273314 10.488966 9.436560 3.716681 4.831592 27 C 12.593749 11.713177 10.705505 4.858752 3.508406 28 C 13.008735 11.902822 11.011032 5.060386 2.592679 29 C 12.169977 10.899624 10.106868 4.216829 3.510134 30 C 10.801124 9.577419 8.755880 2.831893 4.831651 31 C 14.412969 13.255117 12.393638 6.458616 1.162773 32 H 2.152098 2.099962 3.124608 8.967897 16.447304 33 H 2.151269 3.234462 2.133993 6.575438 13.991131 34 H 4.314327 4.222830 3.698895 5.786352 13.145438 35 H 6.752459 5.612697 6.066737 7.788194 14.357986 36 H 6.286859 4.767220 4.184665 2.555407 9.730035 37 H 9.158492 8.856007 7.639312 3.342454 7.711465 38 H 11.114356 10.544572 9.407477 4.076204 5.630003 39 H 13.386104 12.614728 11.559307 5.821710 3.490971 40 H 12.673349 11.249377 10.562084 4.855283 3.493176 41 H 10.215263 8.837392 8.121497 2.470629 5.650012 42 H 4.206681 2.498901 2.052405 4.771520 11.978027 43 H 3.977037 3.231025 2.077035 4.546984 11.807287 11 12 13 14 15 11 C 0.000000 12 C 2.089303 0.000000 13 C 3.468683 2.519145 0.000000 14 C 4.329989 3.270432 1.550199 0.000000 15 C 4.199034 3.791067 2.563732 1.564546 0.000000 16 C 4.365556 3.995628 3.597960 2.566248 1.398682 17 C 4.873423 5.003257 4.741349 3.837002 2.398811 18 C 5.271281 5.757881 5.122243 4.366808 2.802276 19 C 5.104376 5.597137 4.451060 3.866953 2.430429 20 C 4.557452 4.674157 3.170236 2.590759 1.396176 21 C 5.681709 4.646545 2.493198 1.478695 2.431597 22 C 6.834709 5.514481 3.561877 2.568851 3.621803 23 C 8.811625 7.157130 5.614666 4.728636 5.849435 24 C 9.021196 7.593310 5.667963 4.791886 5.767956 25 C 10.386024 9.018385 6.988355 6.162388 7.044683 26 C 11.488085 9.979884 8.104545 7.294953 8.252298 27 C 12.756046 11.303867 9.341525 8.555888 9.449647 28 C 13.027549 11.749714 9.604104 8.841591 9.604234 29 C 12.073407 10.952266 8.689009 7.939672 8.594973 30 C 10.729750 9.582719 7.347654 6.565936 7.263846 31 C 14.401853 13.157744 10.977030 10.236560 10.958584 32 H 1.081804 3.133618 4.456424 5.287906 4.952573 33 H 3.149592 1.080256 2.849013 3.379960 4.186031 34 H 4.508792 3.767853 3.835575 2.794894 2.180767 35 H 6.062225 6.717347 6.197626 5.451944 3.887754 36 H 5.965119 5.258132 2.899171 2.195388 2.671146 37 H 9.633086 7.870126 6.524580 5.674142 6.812154 38 H 11.455960 9.810611 8.146211 7.340430 8.389542 39 H 13.619341 12.084192 10.219989 9.442022 10.380166 40 H 12.468783 11.497046 9.144155 8.435019 8.967952 41 H 10.032176 9.047744 6.717447 5.957524 6.530463 42 H 3.746409 3.333368 1.087811 2.178243 2.831468 43 H 4.104969 2.765179 1.092646 2.154551 3.495784 16 17 18 19 20 16 C 0.000000 17 C 1.387376 0.000000 18 C 2.434151 1.396533 0.000000 19 C 2.801958 2.395221 1.384529 0.000000 20 C 2.396093 2.724692 2.373119 1.369297 0.000000 21 C 3.549600 4.681390 4.983295 4.275643 3.000196 22 C 4.497819 5.666744 6.088325 5.491801 4.295713 23 C 6.441353 7.632639 8.232587 7.797348 6.665186 24 C 6.550874 7.633635 8.002430 7.399565 6.309559 25 C 7.857328 8.850859 9.100429 8.436805 7.425461 26 C 8.975538 10.005440 10.349182 9.755688 8.735502 27 C 10.202407 11.169341 11.422589 10.784995 9.821832 28 C 10.443461 11.309170 11.391973 10.660132 9.779205 29 C 9.506508 10.308043 10.275832 9.472244 8.633744 30 C 8.180660 9.039459 9.074891 8.289673 7.382256 31 C 11.803550 12.621299 12.643180 11.891688 11.063541 32 H 5.021812 5.271927 5.523862 5.427491 5.116724 33 H 4.325171 5.475809 6.376811 6.266330 5.258427 34 H 1.083521 2.130576 3.400135 3.884035 3.398546 35 H 3.398466 2.139564 1.090079 2.177240 3.380022 36 H 3.946657 4.857941 4.848901 3.903625 2.691704 37 H 7.299742 8.497363 9.176221 8.811659 7.694079 38 H 9.017157 10.115482 10.597247 10.092858 9.029486 39 H 11.081570 12.072707 12.386779 11.792182 10.817627 40 H 9.924732 10.628702 10.456346 9.588030 8.841290 41 H 7.519061 8.309419 8.230662 7.371297 6.503520 42 H 4.065419 5.020924 5.104231 4.184843 2.930226 43 H 4.462534 5.698782 6.163820 5.500303 4.183983 21 22 23 24 25 21 C 0.000000 22 C 1.381667 0.000000 23 C 3.790670 2.424663 0.000000 24 C 3.528320 2.224615 1.405560 0.000000 25 C 4.807640 3.606993 2.556228 1.471334 0.000000 26 C 6.025229 4.731375 3.021071 2.508422 1.401764 27 C 7.224387 5.989385 4.406323 3.777700 2.421856 28 C 7.419447 6.334574 5.220129 4.265916 2.794805 29 C 6.475758 5.552135 4.973713 3.757727 2.422380 30 C 5.109251 4.167750 3.798422 2.478917 1.402524 31 C 8.799640 7.748810 6.624679 5.695798 4.224710 32 H 6.611564 7.817012 9.852081 10.016957 11.362702 33 H 4.655167 5.274462 6.602647 7.212312 8.656706 34 H 3.878169 4.601828 6.248428 6.588131 7.958087 35 H 6.018833 7.082496 9.175107 8.912294 9.949122 36 H 1.085180 2.089387 4.459094 3.868767 4.927957 37 H 4.837177 3.487728 1.081709 2.240339 2.944186 38 H 6.208627 4.846894 2.715388 2.748210 2.168012 39 H 8.159073 6.877760 5.059501 4.653825 3.405329 40 H 6.957265 6.194236 5.919339 4.625708 3.406472 41 H 4.480389 3.780241 4.073568 2.669513 2.150135 42 H 2.695707 3.887555 6.088618 5.899755 7.095087 43 H 2.765776 3.475529 5.195204 5.372170 6.686632 26 27 28 29 30 26 C 0.000000 27 C 1.386167 0.000000 28 C 2.410862 1.401651 0.000000 29 C 2.793011 2.430160 1.402448 0.000000 30 C 2.418600 2.791833 2.410047 1.385140 0.000000 31 C 3.717332 2.450871 1.429906 2.452541 3.717204 32 H 12.496294 13.748199 13.971612 12.973862 11.644135 33 H 9.503947 10.855731 11.417558 10.730632 9.362447 34 H 8.960751 10.242660 10.624293 9.801179 8.455887 35 H 11.193721 12.221411 12.137915 11.005343 9.859058 36 H 6.255532 7.328351 7.317522 6.225298 4.925455 37 H 2.887454 4.221273 5.270614 5.310266 4.321051 38 H 1.084457 2.129202 3.385805 3.877337 3.409629 39 H 2.147643 1.084355 2.159001 3.412305 3.876177 40 H 3.877528 3.412147 2.159554 1.084530 2.147704 41 H 3.397784 3.875875 3.396216 2.145672 1.084100 42 H 8.297664 9.448726 9.560107 8.542229 7.254860 43 H 7.694103 8.944982 9.304994 8.497263 7.172208 31 32 33 34 35 31 C 0.000000 32 H 15.332231 0.000000 33 H 12.835965 4.165618 0.000000 34 H 12.011019 5.237337 3.873646 0.000000 35 H 13.345794 6.167616 7.359432 4.264002 0.000000 36 H 8.635190 6.800923 5.435926 4.512235 5.831819 37 H 6.602455 10.688974 7.209512 6.997511 10.103461 38 H 4.578160 12.493657 9.231119 8.872871 11.470050 39 H 2.673700 14.630558 11.569992 11.053292 13.186743 40 H 2.675654 13.319376 11.362302 10.319882 11.127929 41 H 4.595279 10.900864 8.939553 7.908935 9.001416 42 H 10.883693 4.589116 3.831315 4.537193 6.142368 43 H 10.679707 5.132702 2.758977 4.519877 7.246768 36 37 38 39 40 36 H 0.000000 37 H 5.537668 0.000000 38 H 6.611296 2.214845 0.000000 39 H 8.329279 4.662299 2.450699 0.000000 40 H 6.549031 6.335651 4.961818 4.307236 0.000000 41 H 4.116986 4.806031 4.304072 4.960228 2.478114 42 H 2.675087 7.062040 8.469914 10.380779 8.881191 43 H 3.313222 6.023200 7.655471 9.765719 9.030518 41 42 43 41 H 0.000000 42 H 6.517882 0.000000 43 H 6.663262 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148718 0.0583604 0.0552026 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5763327395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-45602.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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3201 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3193 1092. Error on total polarization charges = 0.00987 SCF Done: E(RAPF) = -1753.54642224 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35359712D-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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 1.85D+03 2.04D+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 4.24D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.58D+00 1.86D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.95D-02 1.53D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.37D-05 8.61D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.04D-08 2.26D-05. 54 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.21D-10 7.60D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.41D-13 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 829 with 132 vectors. Isotropic polarizability for W= 0.000000 632.98 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 -- -89.04374 -24.75519 -24.75129 -19.23616 -14.46900 Alpha occ. eigenvalues -- -14.41029 -14.39997 -14.38407 -14.36839 -10.32671 Alpha occ. eigenvalues -- -10.31579 -10.29795 -10.29601 -10.29370 -10.29019 Alpha occ. eigenvalues -- -10.28214 -10.28093 -10.27591 -10.27351 -10.26910 Alpha occ. eigenvalues -- -10.26092 -10.26084 -10.25231 -10.24949 -10.24865 Alpha occ. eigenvalues -- -10.24556 -10.24086 -10.22848 -10.21974 -10.19451 Alpha occ. eigenvalues -- -8.05893 -6.00512 -6.00140 -5.99958 -1.24180 Alpha occ. eigenvalues -- -1.23148 -1.11211 -1.09521 -1.02584 -0.93912 Alpha occ. eigenvalues -- -0.93407 -0.90865 -0.88888 -0.87091 -0.86021 Alpha occ. eigenvalues -- -0.85669 -0.82680 -0.79371 -0.79255 -0.76535 Alpha occ. eigenvalues -- -0.75547 -0.73810 -0.68928 -0.67838 -0.65157 Alpha occ. eigenvalues -- -0.64912 -0.63286 -0.62429 -0.61941 -0.60963 Alpha occ. eigenvalues -- -0.59563 -0.58296 -0.56555 -0.56155 -0.54626 Alpha occ. eigenvalues -- -0.53845 -0.52975 -0.51730 -0.50898 -0.50705 Alpha occ. eigenvalues -- -0.49256 -0.48326 -0.47643 -0.47246 -0.46907 Alpha occ. eigenvalues -- -0.46770 -0.45586 -0.45455 -0.44843 -0.44464 Alpha occ. eigenvalues -- -0.43769 -0.43475 -0.42998 -0.42534 -0.42333 Alpha occ. eigenvalues -- -0.41885 -0.40029 -0.39694 -0.38505 -0.38386 Alpha occ. eigenvalues -- -0.38225 -0.37711 -0.36920 -0.35784 -0.35272 Alpha occ. eigenvalues -- -0.34630 -0.33583 -0.33405 -0.32583 -0.32097 Alpha occ. eigenvalues -- -0.30584 -0.29565 -0.28957 -0.28083 -0.26917 Alpha occ. eigenvalues -- -0.26398 -0.24207 -0.19366 Alpha virt. eigenvalues -- -0.15830 -0.07756 -0.02825 -0.01844 -0.00132 Alpha virt. eigenvalues -- 0.00406 0.00742 0.01313 0.02674 0.03222 Alpha virt. eigenvalues -- 0.05034 0.06524 0.08574 0.09757 0.10259 Alpha virt. eigenvalues -- 0.10823 0.11929 0.12800 0.13846 0.14019 Alpha virt. eigenvalues -- 0.15025 0.15381 0.15699 0.16398 0.16979 Alpha virt. eigenvalues -- 0.17333 0.17579 0.17812 0.18358 0.19004 Alpha virt. eigenvalues -- 0.19989 0.20391 0.20808 0.21928 0.22201 Alpha virt. eigenvalues -- 0.23006 0.23920 0.24767 0.25549 0.26569 Alpha virt. eigenvalues -- 0.27171 0.28573 0.29265 0.30061 0.30528 Alpha virt. eigenvalues -- 0.32162 0.32602 0.34228 0.34708 0.35333 Alpha virt. eigenvalues -- 0.36153 0.37343 0.38333 0.39857 0.40052 Alpha virt. eigenvalues -- 0.41114 0.43081 0.44414 0.45319 0.46932 Alpha virt. eigenvalues -- 0.47675 0.48373 0.49008 0.49662 0.49956 Alpha virt. eigenvalues -- 0.50488 0.51513 0.52196 0.53235 0.53630 Alpha virt. eigenvalues -- 0.53804 0.54052 0.54661 0.54854 0.55511 Alpha virt. eigenvalues -- 0.56120 0.56413 0.57346 0.57741 0.57916 Alpha virt. eigenvalues -- 0.58676 0.58981 0.59373 0.59575 0.59989 Alpha virt. eigenvalues -- 0.60483 0.61420 0.61796 0.62213 0.62485 Alpha virt. eigenvalues -- 0.63877 0.64229 0.64898 0.65403 0.65632 Alpha virt. eigenvalues -- 0.66186 0.66567 0.66782 0.67195 0.68122 Alpha virt. eigenvalues -- 0.69921 0.70404 0.70586 0.71292 0.72071 Alpha virt. eigenvalues -- 0.72309 0.72907 0.73817 0.74575 0.75652 Alpha virt. eigenvalues -- 0.76020 0.77087 0.77413 0.77611 0.78400 Alpha virt. eigenvalues -- 0.78870 0.79166 0.79621 0.80147 0.80493 Alpha virt. eigenvalues -- 0.81889 0.82334 0.83094 0.83383 0.83513 Alpha virt. eigenvalues -- 0.84010 0.84678 0.85809 0.86173 0.86532 Alpha virt. eigenvalues -- 0.86895 0.87654 0.88002 0.88506 0.88941 Alpha virt. eigenvalues -- 0.89941 0.90168 0.90533 0.91608 0.92393 Alpha virt. eigenvalues -- 0.92798 0.93914 0.94453 0.94958 0.96470 Alpha virt. eigenvalues -- 0.97272 0.98038 0.98881 0.99462 1.00705 Alpha virt. eigenvalues -- 1.01589 1.02610 1.04086 1.05465 1.06244 Alpha virt. eigenvalues -- 1.07762 1.09762 1.11113 1.11444 1.12723 Alpha virt. eigenvalues -- 1.13085 1.15056 1.16098 1.16468 1.18084 Alpha virt. eigenvalues -- 1.19289 1.20079 1.21515 1.22516 1.22606 Alpha virt. eigenvalues -- 1.23868 1.23928 1.24963 1.25497 1.27567 Alpha virt. eigenvalues -- 1.27786 1.29505 1.30031 1.30527 1.31073 Alpha virt. eigenvalues -- 1.31459 1.32904 1.34342 1.35124 1.35453 Alpha virt. eigenvalues -- 1.36362 1.36471 1.37081 1.37448 1.38103 Alpha virt. eigenvalues -- 1.39062 1.39887 1.40969 1.41809 1.42296 Alpha virt. eigenvalues -- 1.43643 1.44340 1.45506 1.46213 1.46937 Alpha virt. eigenvalues -- 1.47429 1.48635 1.49405 1.49803 1.50235 Alpha virt. eigenvalues -- 1.51402 1.51529 1.53088 1.53782 1.54842 Alpha virt. eigenvalues -- 1.57419 1.58277 1.61422 1.62612 1.64062 Alpha virt. eigenvalues -- 1.65994 1.66744 1.68496 1.70187 1.71631 Alpha virt. eigenvalues -- 1.72712 1.74352 1.75418 1.76138 1.76804 Alpha virt. eigenvalues -- 1.77619 1.78163 1.78963 1.79776 1.80628 Alpha virt. eigenvalues -- 1.81347 1.81784 1.82810 1.83174 1.84307 Alpha virt. eigenvalues -- 1.85125 1.86835 1.87602 1.88123 1.88580 Alpha virt. eigenvalues -- 1.89221 1.91047 1.91272 1.91741 1.92022 Alpha virt. eigenvalues -- 1.92822 1.92866 1.94623 1.94950 1.95757 Alpha virt. eigenvalues -- 1.95880 1.96519 1.96872 1.97997 1.99301 Alpha virt. eigenvalues -- 2.00108 2.00919 2.02354 2.02630 2.03181 Alpha virt. eigenvalues -- 2.04663 2.05140 2.05786 2.06419 2.06964 Alpha virt. eigenvalues -- 2.08291 2.09435 2.09914 2.10596 2.11395 Alpha virt. eigenvalues -- 2.12428 2.12781 2.14433 2.15614 2.16781 Alpha virt. eigenvalues -- 2.18616 2.19916 2.21908 2.22689 2.24286 Alpha virt. eigenvalues -- 2.24517 2.25461 2.26461 2.27528 2.27985 Alpha virt. eigenvalues -- 2.28003 2.29358 2.30265 2.30469 2.31242 Alpha virt. eigenvalues -- 2.31874 2.32589 2.34098 2.35174 2.36729 Alpha virt. eigenvalues -- 2.37363 2.38599 2.39158 2.39472 2.40213 Alpha virt. eigenvalues -- 2.42139 2.42839 2.43368 2.43983 2.44855 Alpha virt. eigenvalues -- 2.47009 2.47266 2.48105 2.49031 2.49353 Alpha virt. eigenvalues -- 2.49665 2.50953 2.51591 2.52547 2.52756 Alpha virt. eigenvalues -- 2.54610 2.55384 2.57029 2.58296 2.59374 Alpha virt. eigenvalues -- 2.59618 2.60241 2.61451 2.62300 2.63054 Alpha virt. eigenvalues -- 2.63539 2.64082 2.64286 2.65846 2.66415 Alpha virt. eigenvalues -- 2.66944 2.68007 2.69604 2.69969 2.70851 Alpha virt. eigenvalues -- 2.71946 2.74423 2.76209 2.77032 2.77726 Alpha virt. eigenvalues -- 2.80549 2.81505 2.82454 2.82970 2.83147 Alpha virt. eigenvalues -- 2.84823 2.87276 2.88860 2.90723 2.93850 Alpha virt. eigenvalues -- 2.95218 2.96324 2.97573 2.98481 3.04299 Alpha virt. eigenvalues -- 3.04953 3.06782 3.07122 3.09220 3.12460 Alpha virt. eigenvalues -- 3.14511 3.16595 3.18188 3.19219 3.21081 Alpha virt. eigenvalues -- 3.25491 3.26489 3.30662 3.33122 3.36138 Alpha virt. eigenvalues -- 3.38976 3.41434 3.41967 3.44653 3.44853 Alpha virt. eigenvalues -- 3.48630 3.51396 3.51936 3.57227 3.67738 Alpha virt. eigenvalues -- 3.79437 3.83736 3.94945 4.03752 4.04627 Alpha virt. eigenvalues -- 4.05979 4.08955 4.11932 4.13212 4.15263 Alpha virt. eigenvalues -- 4.15556 4.17636 4.18889 4.22839 4.23314 Alpha virt. eigenvalues -- 4.29073 4.32442 4.34560 4.38564 4.42074 Alpha virt. eigenvalues -- 4.42821 4.43436 4.47394 4.53867 4.62838 Alpha virt. eigenvalues -- 4.65005 4.71398 4.78774 4.90803 5.20717 Alpha virt. eigenvalues -- 5.48731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.191852 -0.000000 -0.000003 0.023015 -0.000947 0.000000 2 F -0.000000 9.111150 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.153772 0.000010 0.000001 0.000000 4 O 0.023015 0.000000 0.000010 8.204294 0.289756 -0.000058 5 H -0.000947 0.000000 0.000001 0.289756 0.373001 0.000004 6 N 0.000000 0.000000 0.000000 -0.000058 0.000004 6.775871 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068571 8 N -0.000030 -0.000000 -0.000365 -0.002458 -0.000187 -0.075604 9 N -0.074375 -0.000000 -0.000006 0.000234 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000008 0.000001 0.448892 12 C 0.000002 -0.000000 -0.000009 0.004099 -0.000325 0.503927 13 C -0.000042 0.000000 -0.003556 -0.067688 0.008156 0.005678 14 C -0.002090 -0.000020 -0.001978 0.199046 -0.024683 -0.000043 15 C 0.000882 0.004386 -0.062860 -0.035692 -0.006005 -0.000087 16 C -0.000034 -0.042030 0.002033 -0.003713 0.004667 -0.000193 17 C -0.000009 0.272580 0.000150 0.000883 0.000012 -0.000009 18 C 0.000001 -0.042735 0.001858 -0.000007 -0.000030 0.000000 19 C -0.000002 0.004071 -0.039047 -0.000078 0.000007 0.000001 20 C -0.000067 0.000030 0.238340 0.002491 0.000376 0.000009 21 C -0.073465 0.000000 -0.002973 -0.056170 -0.003707 -0.000000 22 C 0.265258 0.000000 0.000852 -0.007726 0.001179 0.000000 23 C 0.315699 0.000000 0.000000 0.000625 -0.000143 0.000000 24 C -0.070494 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001886 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 -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 0.000130 -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 -0.040910 33 H 0.000037 -0.000000 0.000000 0.004322 -0.000159 -0.029523 34 H -0.000061 -0.000925 -0.000016 0.007075 0.001080 0.000002 35 H -0.000000 0.000289 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004179 -0.000000 0.019258 0.002649 -0.000029 -0.000000 37 H -0.027273 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000012 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 0.000082 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013628 0.002870 -0.000192 -0.000176 43 H 0.001006 -0.000000 0.000153 -0.001378 -0.000274 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000030 -0.074375 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000365 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002458 0.000234 0.000000 0.000008 0.004099 5 H 0.000001 -0.000187 0.000005 0.000000 0.000001 -0.000325 6 N -0.068571 -0.075604 -0.000000 0.000000 0.448892 0.503927 7 N 6.799211 0.281621 -0.000000 0.000000 0.467167 -0.103996 8 N 0.281621 6.743831 0.000000 0.000000 -0.114608 0.376027 9 N -0.000000 0.000000 6.938764 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.741078 0.000000 0.000000 11 C 0.467167 -0.114608 0.000000 0.000000 4.717193 -0.124715 12 C -0.103996 0.376027 -0.000000 0.000000 -0.124715 4.702375 13 C -0.051620 0.233332 -0.000029 -0.000000 0.008926 -0.041986 14 C -0.001327 -0.044467 0.002694 -0.000000 -0.000078 -0.001800 15 C 0.000831 -0.005816 -0.000090 -0.000000 0.000340 0.000393 16 C -0.000618 0.003792 -0.000001 0.000000 0.000162 0.001665 17 C 0.000027 -0.000120 -0.000000 0.000000 0.000074 0.000017 18 C -0.000039 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000033 -0.000194 -0.000001 0.000000 -0.000009 -0.000010 20 C 0.003499 -0.001975 -0.000020 0.000000 0.000065 -0.000028 21 C -0.000110 0.004751 -0.046312 0.000000 0.000001 0.000275 22 C -0.000001 -0.000003 0.369413 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109930 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464456 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.063765 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005049 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000103 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.099434 0.000000 0.000000 29 C -0.000000 0.000000 0.000620 -0.000066 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010065 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.888935 0.000000 0.000000 32 H -0.047458 0.005298 -0.000000 0.000000 0.404051 0.005965 33 H 0.003016 -0.040724 -0.000000 0.000000 0.005434 0.391201 34 H -0.000034 0.000127 0.000000 0.000000 -0.000004 0.000538 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000031 0.000736 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003646 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000524 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015121 -0.000000 0.000000 -0.000000 42 H 0.004483 -0.028744 0.000002 0.000000 -0.000048 0.003821 43 H 0.002476 -0.036109 -0.000025 0.000000 -0.000208 -0.001037 13 14 15 16 17 18 1 S -0.000042 -0.002090 0.000882 -0.000034 -0.000009 0.000001 2 F 0.000000 -0.000020 0.004386 -0.042030 0.272580 -0.042735 3 F -0.003556 -0.001978 -0.062860 0.002033 0.000150 0.001858 4 O -0.067688 0.199046 -0.035692 -0.003713 0.000883 -0.000007 5 H 0.008156 -0.024683 -0.006005 0.004667 0.000012 -0.000030 6 N 0.005678 -0.000043 -0.000087 -0.000193 -0.000009 0.000000 7 N -0.051620 -0.001327 0.000831 -0.000618 0.000027 -0.000039 8 N 0.233332 -0.044467 -0.005816 0.003792 -0.000120 0.000030 9 N -0.000029 0.002694 -0.000090 -0.000001 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008926 -0.000078 0.000340 0.000162 0.000074 -0.000003 12 C -0.041986 -0.001800 0.000393 0.001665 0.000017 0.000001 13 C 5.044737 0.339263 -0.076635 -0.006700 -0.000009 -0.000047 14 C 0.339263 5.000614 0.228334 -0.045756 0.004563 -0.000420 15 C -0.076635 0.228334 5.282704 0.429390 -0.026032 -0.015115 16 C -0.006700 -0.045756 0.429390 5.232033 0.485685 -0.083500 17 C -0.000009 0.004563 -0.026032 0.485685 4.524700 0.500022 18 C -0.000047 -0.000420 -0.015115 -0.083500 0.500022 5.099250 19 C 0.000745 0.008352 -0.073087 -0.060893 -0.023675 0.467570 20 C 0.001018 -0.043928 0.480668 -0.042475 -0.025301 -0.057850 21 C -0.078451 0.364473 -0.070469 0.001631 0.000097 -0.000143 22 C -0.001505 -0.027671 0.001656 0.000190 -0.000004 -0.000003 23 C -0.000001 0.000050 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000165 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000130 0.000003 0.000003 0.000004 0.000001 0.000000 33 H 0.001883 -0.000266 0.000104 0.000044 -0.000000 0.000000 34 H -0.000689 -0.009237 -0.043227 0.359477 -0.016530 0.006117 35 H 0.000000 0.000014 0.000589 0.005341 -0.046018 0.366037 36 H -0.001371 -0.023195 -0.009226 -0.000196 0.000008 -0.000015 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.372816 -0.028887 -0.006336 0.000037 0.000010 -0.000011 43 H 0.387038 -0.039543 0.005668 -0.000002 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000067 -0.073465 0.265258 0.315699 -0.070494 2 F 0.004071 0.000030 0.000000 0.000000 0.000000 0.000000 3 F -0.039047 0.238340 -0.002973 0.000852 0.000000 -0.000000 4 O -0.000078 0.002491 -0.056170 -0.007726 0.000625 0.000025 5 H 0.000007 0.000376 -0.003707 0.001179 -0.000143 -0.000002 6 N 0.000001 0.000009 -0.000000 0.000000 0.000000 0.000000 7 N -0.000033 0.003499 -0.000110 -0.000001 -0.000000 -0.000000 8 N -0.000194 -0.001975 0.004751 -0.000003 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.046312 0.369413 -0.109930 0.464456 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000009 0.000065 0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000010 -0.000028 0.000275 -0.000003 -0.000000 -0.000000 13 C 0.000745 0.001018 -0.078451 -0.001505 -0.000001 0.000004 14 C 0.008352 -0.043928 0.364473 -0.027671 0.000050 -0.000165 15 C -0.073087 0.480668 -0.070469 0.001656 0.000008 0.000004 16 C -0.060893 -0.042475 0.001631 0.000190 -0.000001 0.000000 17 C -0.023675 -0.025301 0.000097 -0.000004 -0.000000 0.000000 18 C 0.467570 -0.057850 -0.000143 -0.000003 -0.000000 -0.000000 19 C 5.372745 0.576730 0.001273 -0.000015 0.000000 0.000000 20 C 0.576730 4.574529 -0.002636 0.000223 0.000000 0.000000 21 C 0.001273 -0.002636 5.219891 0.453274 0.005091 0.004446 22 C -0.000015 0.000223 0.453274 5.029309 -0.056674 -0.065508 23 C 0.000000 0.000000 0.005091 -0.056674 5.456995 0.442629 24 C 0.000000 0.000000 0.004446 -0.065508 0.442629 4.695111 25 C 0.000000 0.000000 -0.000219 0.012072 -0.069720 0.338056 26 C -0.000000 0.000000 0.000004 -0.000072 -0.016185 -0.044491 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000118 0.006293 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000208 0.006768 30 C -0.000000 -0.000000 -0.000018 -0.000058 0.011095 -0.041924 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H -0.000106 0.003317 0.000549 -0.000014 -0.000000 -0.000000 35 H -0.031275 0.002905 0.000002 -0.000000 0.000000 0.000000 36 H 0.000164 -0.000349 0.347303 -0.026061 0.000053 0.000432 37 H 0.000000 0.000000 -0.000078 0.002588 0.361345 -0.006429 38 H -0.000000 0.000000 0.000000 -0.000001 0.004195 -0.010093 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000033 -0.000280 0.000543 -0.011206 42 H 0.000105 0.001092 -0.000850 0.000176 0.000000 0.000000 43 H 0.000000 0.000024 -0.002706 0.001086 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001886 0.000129 -0.000000 -0.000001 0.000013 0.000130 2 F 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.063765 0.005049 -0.000124 -0.000004 0.000620 -0.010065 10 N 0.000013 -0.000093 -0.000103 -0.099434 -0.000066 -0.000092 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000219 0.000004 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.012072 -0.000072 0.000002 0.000001 -0.000014 -0.000058 23 C -0.069720 -0.016185 0.000118 -0.000003 -0.000208 0.011095 24 C 0.338056 -0.044491 0.006293 0.000612 0.006768 -0.041924 25 C 4.844050 0.539664 -0.030293 -0.021147 -0.033603 0.499619 26 C 0.539664 4.949265 0.510807 -0.041658 -0.046291 -0.064046 27 C -0.030293 0.510807 4.854065 0.535133 -0.030979 -0.045174 28 C -0.021147 -0.041658 0.535133 4.915207 0.529278 -0.039652 29 C -0.033603 -0.046291 -0.030979 0.529278 4.876232 0.494640 30 C 0.499619 -0.064046 -0.045174 -0.039652 0.494640 4.969404 31 C 0.001111 0.005068 -0.040850 0.246263 -0.041248 0.004724 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004559 0.002214 0.000075 0.000001 0.000001 -0.000156 38 H -0.034713 0.374258 -0.029238 0.003286 0.000498 0.004106 39 H 0.002576 -0.026898 0.380284 -0.038218 0.003660 0.000529 40 H 0.002744 0.000453 0.003750 -0.039074 0.380865 -0.027122 41 H -0.038641 0.004219 0.000432 0.003414 -0.032068 0.378120 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 -0.000061 -0.000000 0.004179 2 F 0.000000 -0.000000 -0.000000 -0.000925 0.000289 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019258 4 O 0.000000 0.000000 0.004322 0.007075 -0.000000 0.002649 5 H 0.000000 0.000000 -0.000159 0.001080 -0.000000 -0.000029 6 N 0.000000 -0.040910 -0.029523 0.000002 0.000000 -0.000000 7 N 0.000000 -0.047458 0.003016 -0.000034 -0.000000 -0.000007 8 N 0.000000 0.005298 -0.040724 0.000127 -0.000000 0.000031 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000736 10 N 0.888935 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404051 0.005434 -0.000004 0.000000 -0.000000 12 C 0.000000 0.005965 0.391201 0.000538 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.001883 -0.000689 0.000000 -0.001371 14 C 0.000000 0.000003 -0.000266 -0.009237 0.000014 -0.023195 15 C -0.000000 0.000003 0.000104 -0.043227 0.000589 -0.009226 16 C 0.000000 0.000004 0.000044 0.359477 0.005341 -0.000196 17 C -0.000000 0.000001 -0.000000 -0.016530 -0.046018 0.000008 18 C -0.000000 0.000000 0.000000 0.006117 0.366037 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000106 -0.031275 0.000164 20 C 0.000000 0.000000 -0.000005 0.003317 0.002905 -0.000349 21 C -0.000000 -0.000000 0.000038 0.000549 0.000002 0.347303 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026061 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 0.000432 25 C 0.001111 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005068 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040850 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246263 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041248 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004724 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.658939 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506755 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.471861 0.000047 0.000000 -0.000001 34 H -0.000000 0.000000 0.000047 0.533893 -0.000145 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000145 0.557046 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.467428 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005189 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005326 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000073 42 H 0.000000 -0.000020 -0.000085 0.000001 -0.000000 0.000376 43 H -0.000000 0.000005 0.001037 -0.000007 -0.000000 0.000124 37 38 39 40 41 42 1 S -0.027273 0.000012 -0.000000 -0.000000 0.000082 -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 0.013628 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002870 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000192 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000176 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004483 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028744 9 N 0.003646 0.000022 0.000001 -0.000003 0.015121 0.000002 10 N 0.000000 -0.000000 0.000524 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000048 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003821 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372816 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028887 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006336 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000037 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 0.000105 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001092 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000033 -0.000850 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000280 0.000176 23 C 0.361345 0.004195 0.000005 0.000001 0.000543 0.000000 24 C -0.006429 -0.010093 -0.000166 -0.000157 -0.011206 0.000000 25 C -0.004559 -0.034713 0.002576 0.002744 -0.038641 0.000000 26 C 0.002214 0.374258 -0.026898 0.000453 0.004219 0.000000 27 C 0.000075 -0.029238 0.380284 0.003750 0.000432 -0.000000 28 C 0.000001 0.003286 -0.038218 -0.039074 0.003414 0.000000 29 C 0.000001 0.000498 0.003660 0.380865 -0.032068 -0.000000 30 C -0.000156 0.004106 0.000529 -0.027122 0.378120 -0.000000 31 C 0.000000 -0.000196 -0.005189 -0.005326 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 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 0.000073 0.000376 37 H 0.431107 0.002438 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002438 0.521400 -0.004062 0.000014 -0.000123 0.000000 39 H -0.000002 -0.004062 0.506299 -0.000123 0.000014 0.000000 40 H 0.000000 0.000014 -0.000123 0.507628 -0.004000 0.000000 41 H -0.000007 -0.000123 0.000014 -0.004000 0.508359 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486024 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017135 43 1 S 0.001006 2 F -0.000000 3 F 0.000153 4 O -0.001378 5 H -0.000274 6 N 0.000118 7 N 0.002476 8 N -0.036109 9 N -0.000025 10 N 0.000000 11 C -0.000208 12 C -0.001037 13 C 0.387038 14 C -0.039543 15 C 0.005668 16 C -0.000002 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002706 22 C 0.001086 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 0.001037 34 H -0.000007 35 H -0.000000 36 H 0.000124 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017135 43 H 0.500326 Mulliken charges: 1 1 S 0.444738 2 F -0.306796 3 F -0.319181 4 O -0.566539 5 H 0.358438 6 N -0.519328 7 N -0.288571 8 N -0.297438 9 N -0.496015 10 N -0.531274 11 C 0.187354 12 C 0.283607 13 C -0.073139 14 C 0.148148 15 C -0.005282 16 C -0.240039 17 C 0.348880 18 C -0.240968 19 C -0.203337 20 C 0.289317 21 C -0.064760 22 C 0.048336 23 C -0.345583 24 C 0.291800 25 C 0.054881 26 C -0.151396 27 C -0.114200 28 C 0.045996 29 C -0.108098 30 C -0.134054 31 C 0.287946 32 H 0.166534 33 H 0.191840 34 H 0.158796 35 H 0.145225 36 H 0.217681 37 H 0.235090 38 H 0.168195 39 H 0.180764 40 H 0.179838 41 H 0.176158 42 H 0.197067 43 H 0.199366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.444738 2 F -0.306796 3 F -0.319181 4 O -0.208102 6 N -0.519328 7 N -0.288571 8 N -0.297438 9 N -0.496015 10 N -0.531274 11 C 0.353889 12 C 0.475448 13 C 0.323295 14 C 0.148148 15 C -0.005282 16 C -0.081243 17 C 0.348880 18 C -0.095743 19 C -0.203337 20 C 0.289317 21 C 0.152921 22 C 0.048336 23 C -0.110493 24 C 0.291800 25 C 0.054881 26 C 0.016799 27 C 0.066565 28 C 0.045996 29 C 0.071740 30 C 0.042105 31 C 0.287946 APT charges: 1 1 S 0.522852 2 F -0.820619 3 F -0.359245 4 O -0.540126 5 H 0.246740 6 N -0.636869 7 N -0.315282 8 N -0.395372 9 N 0.121877 10 N -0.617089 11 C 0.291596 12 C 0.434745 13 C 0.581717 14 C -0.000489 15 C 0.425665 16 C -0.284078 17 C 0.793252 18 C 0.681403 19 C -1.012294 20 C 0.103672 21 C 0.711002 22 C -0.174317 23 C -0.713654 24 C -0.197746 25 C 0.191398 26 C -0.182594 27 C 0.055934 28 C -0.104500 29 C -0.006183 30 C -0.221210 31 C 0.518564 32 H 0.075631 33 H 0.124843 34 H 0.120296 35 H -0.087921 36 H 0.083830 37 H 0.185641 38 H 0.096946 39 H 0.061273 40 H 0.065410 41 H 0.114540 42 H 0.067894 43 H -0.007134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.522852 2 F -0.820619 3 F -0.359245 4 O -0.293386 6 N -0.636869 7 N -0.315282 8 N -0.395372 9 N 0.121877 10 N -0.617089 11 C 0.367227 12 C 0.559588 13 C 0.642477 14 C -0.000489 15 C 0.425665 16 C -0.163782 17 C 0.793252 18 C 0.593482 19 C -1.012294 20 C 0.103672 21 C 0.794832 22 C -0.174317 23 C -0.528013 24 C -0.197746 25 C 0.191398 26 C -0.085649 27 C 0.117207 28 C -0.104500 29 C 0.059228 30 C -0.106670 31 C 0.518564 Electronic spatial extent (au): = 101907.7027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5533 Y= -10.5543 Z= 8.0272 Tot= 13.2717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4632 YY= -334.8384 ZZ= -160.9271 XY= -8.6695 XZ= 42.3725 YZ= -29.5371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.6130 YY= -108.7621 ZZ= 65.1491 XY= -8.6695 XZ= 42.3725 YZ= -29.5371 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.6019 YYY= -5891.4695 ZZZ= -4942.0025 XYY= -547.3314 XXY= -1396.5802 XXZ= -1141.6831 XZZ= 107.1086 YZZ= -2184.8508 YYZ= -2021.3816 XYZ= 217.4445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7839.4100 YYYY= -83749.4394 ZZZZ= -108105.5997 XXXY= -8337.5265 XXXZ= -5406.3355 YYYX= -10507.6055 YYYZ= -38043.3766 ZZZX= -588.4980 ZZZY= -50300.6773 XXYY= -12405.9196 XXZZ= -12321.8406 YYZZ= -34830.2171 XXYZ= -8955.5166 YYXZ= -844.1913 ZZXY= 270.3022 N-N= 2.801576332739D+03 E-N=-9.707813967628D+03 KE= 1.741006202935D+03 Exact polarizability: 227.008 -67.135 525.642 23.190-294.5411146.290 Approx polarizability: 317.931-223.3891256.356 246.436********2177.090 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 --- -5.2729 -2.1137 -0.0019 -0.0017 0.0014 5.9700 Low frequencies --- 12.8035 16.8448 28.7332 Diagonal vibrational polarizability: 332.2543591 228.5199698 395.5132631 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 -- 11.7935 16.6372 28.6838 Red. masses -- 5.4877 5.4523 8.3198 Frc consts -- 0.0004 0.0009 0.0040 IR Inten -- 0.8751 0.2653 3.5111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.03 0.00 -0.00 0.17 0.07 0.01 2 9 0.10 0.01 -0.15 0.10 -0.06 -0.13 0.01 0.05 -0.07 3 9 -0.06 0.01 0.01 -0.11 0.01 0.01 -0.06 0.08 -0.01 4 8 -0.07 0.01 -0.00 -0.03 0.01 0.00 -0.06 0.08 0.00 5 1 -0.07 0.02 -0.02 -0.03 -0.00 -0.01 -0.06 0.09 0.05 6 7 0.04 -0.03 0.08 0.06 0.04 0.06 -0.01 -0.25 0.13 7 7 0.02 -0.02 0.05 0.01 0.04 0.05 -0.10 -0.16 -0.09 8 7 -0.01 -0.01 0.06 -0.01 0.03 0.05 -0.04 -0.06 0.01 9 7 -0.06 0.01 0.00 -0.06 -0.00 0.00 0.03 0.05 0.02 10 7 0.12 -0.04 0.06 0.15 0.00 0.05 -0.18 -0.14 0.01 11 6 0.05 -0.03 0.07 0.05 0.04 0.06 -0.07 -0.27 -0.02 12 6 -0.00 -0.02 0.07 0.02 0.04 0.05 0.01 -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 -0.07 0.01 -0.00 -0.05 0.01 0.00 -0.05 0.08 -0.01 15 6 -0.02 0.01 -0.04 -0.03 -0.01 -0.03 -0.04 0.07 -0.03 16 6 0.02 0.01 -0.07 0.02 -0.03 -0.07 -0.02 0.07 -0.04 17 6 0.06 0.01 -0.11 0.05 -0.04 -0.10 -0.00 0.06 -0.06 18 6 0.06 0.01 -0.11 0.02 -0.04 -0.10 -0.00 0.06 -0.07 19 6 0.02 0.01 -0.07 -0.04 -0.02 -0.06 -0.02 0.07 -0.05 20 6 -0.02 0.01 -0.04 -0.06 -0.01 -0.03 -0.04 0.07 -0.03 21 6 -0.09 0.02 -0.01 -0.08 0.01 -0.00 -0.03 0.09 -0.01 22 6 -0.08 0.01 -0.01 -0.06 0.00 -0.00 0.04 0.07 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 0.02 -0.01 -0.01 0.01 0.08 0.01 0.02 26 6 0.22 0.01 0.06 -0.20 -0.02 -0.03 0.02 -0.02 -0.01 27 6 0.25 -0.00 0.07 -0.16 -0.02 -0.02 -0.04 -0.06 -0.02 28 6 0.06 -0.02 0.04 0.07 -0.00 0.03 -0.04 -0.06 0.02 29 6 -0.15 -0.03 -0.00 0.24 0.01 0.08 0.03 -0.03 0.06 30 6 -0.18 -0.02 -0.02 0.20 0.01 0.07 0.09 0.00 0.06 31 6 0.10 -0.03 0.05 0.11 0.00 0.04 -0.12 -0.10 0.01 32 1 0.09 -0.04 0.07 0.07 0.04 0.07 -0.11 -0.37 -0.07 33 1 -0.03 -0.01 0.07 0.01 0.03 0.05 0.06 -0.06 0.25 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 -0.15 0.04 -0.06 -0.14 0.02 0.06 -0.09 36 1 -0.10 0.02 -0.01 -0.11 0.01 -0.01 -0.08 0.09 -0.02 37 1 -0.04 0.01 0.00 0.02 -0.01 0.00 0.29 0.04 0.03 38 1 0.37 0.02 0.08 -0.38 -0.04 -0.08 0.00 -0.02 -0.04 39 1 0.42 0.00 0.11 -0.30 -0.03 -0.06 -0.10 -0.08 -0.05 40 1 -0.29 -0.04 -0.03 0.41 0.03 0.12 0.04 -0.03 0.08 41 1 -0.34 -0.02 -0.05 0.34 0.02 0.10 0.14 0.03 0.09 42 1 -0.05 0.00 0.04 -0.07 0.04 0.04 -0.05 0.08 -0.11 43 1 -0.08 0.00 0.06 -0.06 0.04 0.06 -0.05 0.12 0.03 4 5 6 A A A Frequencies -- 31.1377 43.8784 44.6274 Red. masses -- 8.4251 7.6945 8.2755 Frc consts -- 0.0048 0.0087 0.0097 IR Inten -- 0.8163 2.0260 2.6812 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.08 0.13 -0.08 0.03 -0.02 -0.08 -0.01 2 9 -0.18 -0.01 0.16 -0.15 0.14 -0.01 0.18 0.08 -0.12 3 9 0.01 0.04 -0.07 -0.02 -0.05 0.03 -0.14 0.03 0.22 4 8 0.07 0.04 -0.03 -0.12 -0.04 -0.07 0.05 -0.01 -0.04 5 1 0.08 0.02 -0.08 -0.13 -0.04 0.00 0.05 -0.02 -0.05 6 7 0.30 -0.12 0.16 0.16 0.04 0.05 0.06 -0.05 0.03 7 7 0.01 -0.07 -0.05 0.14 0.01 0.11 -0.22 -0.03 -0.10 8 7 0.10 0.00 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.02 9 7 -0.04 0.03 -0.05 -0.07 -0.08 -0.03 0.03 -0.08 -0.00 10 7 0.15 -0.05 0.03 -0.04 0.16 -0.11 0.04 0.19 -0.09 11 6 0.14 -0.14 0.03 0.24 0.05 0.11 -0.18 -0.06 -0.07 12 6 0.27 -0.03 0.16 0.01 -0.01 0.02 0.17 -0.00 0.05 13 6 0.03 0.08 -0.00 -0.09 -0.06 0.04 0.02 0.03 -0.03 14 6 0.04 0.04 -0.03 -0.11 -0.05 -0.04 0.03 -0.01 0.00 15 6 -0.00 0.02 -0.01 -0.07 -0.00 -0.03 0.01 0.02 0.04 16 6 -0.05 0.01 0.05 -0.11 0.04 -0.04 0.09 0.03 -0.05 17 6 -0.13 -0.00 0.10 -0.10 0.09 -0.01 0.07 0.06 -0.01 18 6 -0.15 -0.00 0.10 -0.06 0.09 0.03 -0.05 0.06 0.12 19 6 -0.10 0.01 0.04 -0.03 0.05 0.03 -0.13 0.05 0.21 20 6 -0.03 0.03 -0.02 -0.04 -0.00 0.01 -0.09 0.03 0.16 21 6 0.01 0.04 -0.03 -0.13 -0.07 -0.04 0.04 -0.06 0.02 22 6 -0.04 0.04 -0.05 -0.05 -0.09 -0.02 0.03 -0.08 0.00 23 6 -0.13 0.02 -0.09 0.19 -0.07 0.05 -0.03 -0.08 -0.01 24 6 -0.08 0.02 -0.06 0.06 -0.08 0.01 -0.01 -0.08 -0.01 25 6 -0.06 0.00 -0.05 0.05 -0.05 -0.00 -0.01 -0.04 -0.02 26 6 -0.04 -0.01 -0.06 0.03 -0.01 0.02 0.00 -0.00 0.02 27 6 0.01 -0.02 -0.04 0.02 0.04 0.00 0.01 0.05 0.00 28 6 0.03 -0.02 -0.02 0.01 0.05 -0.05 0.01 0.05 -0.05 29 6 0.01 -0.01 -0.01 0.03 0.01 -0.08 -0.01 0.01 -0.09 30 6 -0.04 0.00 -0.03 0.04 -0.04 -0.06 -0.01 -0.04 -0.07 31 6 0.10 -0.04 0.01 -0.01 0.10 -0.08 0.03 0.12 -0.07 32 1 0.12 -0.20 -0.01 0.37 0.08 0.16 -0.33 -0.10 -0.12 33 1 0.36 0.01 0.24 -0.10 -0.03 -0.03 0.37 0.02 0.12 34 1 -0.04 0.01 0.05 -0.14 0.05 -0.06 0.19 0.03 -0.14 35 1 -0.21 -0.01 0.16 -0.06 0.13 0.05 -0.07 0.06 0.15 36 1 0.03 0.04 -0.02 -0.20 -0.07 -0.04 0.05 -0.07 0.06 37 1 -0.18 0.01 -0.11 0.32 -0.07 0.09 -0.06 -0.08 -0.01 38 1 -0.05 -0.01 -0.08 0.02 -0.01 0.06 0.01 -0.01 0.05 39 1 0.03 -0.03 -0.05 0.00 0.07 0.02 0.02 0.08 0.03 40 1 0.02 -0.01 0.01 0.02 0.01 -0.12 -0.01 0.02 -0.13 41 1 -0.06 0.01 -0.02 0.05 -0.07 -0.08 -0.02 -0.07 -0.10 42 1 -0.01 0.10 -0.06 -0.09 -0.07 0.08 -0.02 0.05 -0.05 43 1 0.04 0.15 0.05 -0.14 -0.09 0.06 0.06 0.07 -0.03 7 8 9 A A A Frequencies -- 58.9099 63.1334 85.8595 Red. masses -- 8.0886 7.2596 8.0993 Frc consts -- 0.0165 0.0170 0.0352 IR Inten -- 0.2179 0.6737 0.4403 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.02 0.05 0.13 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 0.06 0.04 0.01 0.08 0.10 0.04 5 1 0.02 -0.03 0.07 0.06 0.03 0.02 0.10 0.06 -0.03 6 7 -0.01 0.03 0.03 -0.17 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.22 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 -0.02 -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 0.23 0.00 0.05 -0.04 0.24 -0.17 11 6 -0.21 0.02 -0.01 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 -0.01 -0.06 -0.06 0.03 0.07 0.03 0.06 -0.05 21 6 -0.07 -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 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.03 -0.01 -0.07 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.16 -0.03 -0.03 -0.13 -0.00 -0.05 0.04 -0.14 0.00 26 6 -0.15 -0.02 -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 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.11 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.17 -0.03 -0.04 -0.15 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.11 0.02 0.02 0.09 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.36 0.02 -0.05 0.29 -0.12 0.01 -0.06 -0.12 0.03 33 1 0.29 0.03 0.09 -0.48 -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 0.04 0.00 -0.03 0.05 0.11 37 1 0.23 -0.03 0.06 0.07 0.01 -0.02 -0.05 -0.14 -0.12 38 1 -0.17 -0.03 -0.02 -0.13 -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 -0.10 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.19 -0.04 -0.05 -0.17 -0.00 -0.05 0.06 -0.17 -0.08 42 1 0.00 0.01 0.06 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.01 -0.01 0.02 0.06 0.08 -0.01 0.04 0.24 0.11 10 11 12 A A A Frequencies -- 104.4561 127.6573 138.9190 Red. masses -- 6.7428 7.7740 9.5558 Frc consts -- 0.0433 0.0746 0.1087 IR Inten -- 3.6958 1.3638 2.2216 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.03 0.07 -0.04 -0.07 -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 0.01 -0.04 0.12 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.01 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.16 -0.14 -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 -0.03 0.03 0.00 -0.00 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 -0.00 23 6 -0.07 -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 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.06 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 0.11 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 -- 153.9553 164.5099 174.1447 Red. masses -- 8.4229 8.8363 9.3846 Frc consts -- 0.1176 0.1409 0.1677 IR Inten -- 10.7861 18.2712 1.5002 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 0.01 -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 0.02 -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 0.07 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.03 -0.09 0.00 23 6 0.02 0.05 -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 -0.05 -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 0.01 -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 0.00 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.04 0.00 0.09 31 6 0.04 -0.04 -0.05 -0.03 -0.07 0.06 -0.01 0.02 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 0.15 -0.08 -0.09 34 1 0.07 -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 -0.04 -0.09 -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 -- 190.1016 220.8980 239.2941 Red. masses -- 7.5095 7.2521 6.9436 Frc consts -- 0.1599 0.2085 0.2343 IR Inten -- 3.1128 8.5562 5.2715 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 -0.03 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 0.06 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 0.17 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 -0.13 -0.00 0.10 16 6 0.08 0.02 0.02 -0.19 0.05 0.22 -0.26 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.02 0.02 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 -0.01 -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 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.07 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 -0.34 0.01 0.22 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.13 0.02 -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 0.01 0.15 -0.07 0.14 0.15 0.14 -0.06 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.03 -0.02 0.18 39 1 -0.21 -0.01 -0.04 0.04 -0.21 -0.20 -0.04 0.10 0.12 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 -- 274.8630 285.1069 293.7672 Red. masses -- 10.6537 6.0980 6.7820 Frc consts -- 0.4742 0.2920 0.3448 IR Inten -- 4.6848 3.3623 3.9222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.02 0.01 -0.02 0.00 0.04 -0.01 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 -0.11 0.03 0.11 0.33 -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 -0.08 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 0.01 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 -0.03 -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 -0.13 -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 0.01 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 -0.09 0.03 0.17 0.50 0.02 0.19 0.17 0.01 -0.01 38 1 0.16 -0.03 -0.05 -0.31 -0.03 -0.12 -0.18 -0.01 -0.03 39 1 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.07 -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 -- 311.9056 344.2540 360.1545 Red. masses -- 10.5045 8.0022 4.5510 Frc consts -- 0.6021 0.5587 0.3478 IR Inten -- 7.6385 27.1316 15.9722 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 0.01 -0.11 -0.01 4 8 -0.03 0.04 0.35 -0.11 -0.26 0.05 -0.00 0.10 -0.16 5 1 -0.02 0.12 -0.10 -0.13 -0.18 0.08 -0.02 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 0.05 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 0.07 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 -0.02 -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 0.12 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 -0.02 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 -0.03 -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 0.43 -0.11 -0.13 0.67 -0.02 0.22 37 1 0.10 -0.05 -0.09 0.11 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 -0.12 -0.05 25 26 27 A A A Frequencies -- 378.7414 394.4813 400.6827 Red. masses -- 7.7138 3.0379 3.0057 Frc consts -- 0.6519 0.2785 0.2843 IR Inten -- 2.5390 33.0457 3.3137 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 -0.00 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 0.21 -0.00 -0.11 -0.16 6 7 0.01 0.00 0.01 -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 0.00 -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 0.00 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 -0.10 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 -0.06 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 0.00 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 -0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 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 0.02 -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 -0.11 -0.12 0.04 -0.06 -0.05 34 1 -0.08 -0.00 0.11 0.15 -0.10 0.05 -0.05 0.09 -0.14 35 1 -0.43 0.02 0.47 0.01 -0.14 0.09 -0.06 0.17 0.02 36 1 0.05 0.01 0.02 -0.01 0.02 0.03 0.30 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.01 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.03 -0.01 0.01 39 1 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.08 0.01 0.03 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 -0.02 0.04 -0.32 0.27 -0.41 -0.40 0.23 -0.35 43 1 0.02 -0.06 -0.02 0.09 0.54 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 405.3709 444.1673 450.5513 Red. masses -- 2.9291 9.0028 6.3833 Frc consts -- 0.2836 1.0465 0.7635 IR Inten -- 0.0072 391.3583 64.7917 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 0.00 -0.18 -0.20 -0.15 0.08 0.08 0.07 3 9 0.00 -0.00 0.00 0.22 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 -0.03 -0.07 5 1 -0.00 -0.01 -0.02 0.11 -0.16 0.18 0.04 -0.06 -0.40 6 7 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 7 7 -0.00 -0.00 0.01 0.04 0.01 -0.03 0.04 -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 0.19 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 -0.01 0.03 0.00 -0.02 13 6 -0.01 0.01 -0.01 -0.03 -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 -0.12 -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 0.08 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 0.14 23 6 0.01 0.00 0.00 0.03 -0.11 0.01 0.08 -0.16 0.00 24 6 0.00 0.00 -0.00 -0.02 -0.11 0.06 -0.06 -0.15 0.10 25 6 -0.01 -0.00 -0.00 -0.03 0.09 -0.02 -0.14 0.12 -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 0.01 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 0.17 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 0.04 0.16 -0.03 0.08 -0.05 -0.13 35 1 -0.01 0.02 0.00 0.05 0.27 0.03 -0.11 -0.07 0.07 36 1 0.05 -0.01 0.01 -0.03 0.01 0.08 -0.10 -0.01 0.04 37 1 -0.01 0.01 0.00 0.07 -0.17 -0.08 0.17 -0.26 -0.12 38 1 0.46 0.04 0.12 0.05 0.10 -0.13 0.11 0.13 -0.16 39 1 -0.42 -0.03 -0.10 0.06 -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 0.21 41 1 -0.42 -0.04 -0.10 -0.00 0.15 0.03 0.05 0.21 0.06 42 1 -0.04 0.03 -0.04 0.11 -0.10 0.15 -0.02 -0.02 0.05 43 1 0.01 0.05 0.01 -0.13 -0.20 -0.03 -0.02 -0.03 0.00 31 32 33 A A A Frequencies -- 461.3532 484.6364 498.4627 Red. masses -- 5.4809 5.3335 1.1813 Frc consts -- 0.6873 0.7381 0.1729 IR Inten -- 0.5480 13.2398 35.8689 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.02 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.03 -0.04 -0.03 -0.03 0.02 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.03 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.02 0.09 -0.10 0.14 0.13 -0.02 -0.10 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 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 0.05 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 0.01 -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 0.02 -0.02 0.00 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 -0.01 -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 -0.00 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.01 -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 0.22 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 -0.04 37 1 -0.21 -0.11 -0.13 0.00 -0.11 -0.05 0.03 -0.03 -0.00 38 1 -0.13 0.04 -0.11 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.42 -0.05 -0.14 -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 0.06 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 -- 535.6500 544.1623 559.0259 Red. masses -- 6.1191 6.9888 6.3131 Frc consts -- 1.0344 1.2193 1.1624 IR Inten -- 846.2902 56.3938 1.6590 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.03 -0.03 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 0.06 -0.10 0.07 0.01 -0.03 0.02 0.06 0.04 -0.02 5 1 0.10 -0.30 0.10 0.05 -0.09 -0.45 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 -0.10 -0.07 0.12 0.23 -0.10 -0.01 -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 -0.03 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 -0.06 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 -0.03 0.02 0.03 0.37 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 -0.03 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 -0.21 -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 0.06 -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 -0.12 -0.04 0.01 35 1 0.03 -0.38 -0.11 0.03 -0.15 -0.05 0.02 0.04 0.09 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 0.30 0.02 0.07 39 1 -0.06 0.04 0.11 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.05 0.04 0.11 0.06 -0.07 -0.29 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 -- 568.0881 570.6381 581.5310 Red. masses -- 3.7302 6.7631 3.7096 Frc consts -- 0.7093 1.2975 0.7391 IR Inten -- 55.7788 2.6565 62.9199 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.00 -0.00 0.05 -0.00 0.03 0.01 -0.00 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.02 -0.03 0.01 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 -0.23 -0.04 0.04 0.05 -0.04 0.08 -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 -0.07 -0.01 0.05 0.11 -0.01 -0.11 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 -0.02 -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 -0.00 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 0.01 -0.02 0.02 0.09 -0.07 0.05 -0.00 0.02 31 6 -0.09 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 -0.04 -0.00 -0.01 34 1 -0.37 -0.01 0.20 0.13 0.01 -0.04 -0.13 0.04 0.13 35 1 -0.31 -0.00 0.38 0.08 -0.02 -0.14 -0.24 -0.04 0.17 36 1 0.28 0.03 0.15 -0.09 -0.04 -0.02 0.09 -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 0.07 -0.35 -0.02 0.34 0.05 0.09 40 1 -0.06 -0.06 0.01 0.01 -0.26 0.21 0.31 0.04 0.07 41 1 -0.13 0.03 -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 0.02 0.04 -0.04 43 1 -0.25 -0.15 -0.01 0.12 0.08 0.01 0.15 0.08 0.01 40 41 42 A A A Frequencies -- 595.0423 603.3606 635.2865 Red. masses -- 4.0166 7.2783 8.3639 Frc consts -- 0.8379 1.5611 1.9888 IR Inten -- 119.4380 32.3853 1158.2454 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.02 0.02 -0.12 -0.08 0.01 -0.13 -0.06 2 9 -0.04 0.03 0.00 0.03 0.11 0.01 -0.11 -0.17 -0.11 3 9 0.02 -0.05 0.04 0.04 -0.07 0.06 -0.05 0.04 -0.07 4 8 -0.06 -0.05 0.01 0.03 -0.03 -0.06 -0.04 -0.04 -0.06 5 1 -0.08 0.14 -0.26 0.05 -0.15 -0.07 -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 -0.04 -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 0.14 10 7 0.02 0.00 0.00 -0.01 0.02 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 -0.04 -0.00 -0.00 0.07 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.12 0.02 0.02 -0.10 0.00 0.08 0.15 0.03 0.11 14 6 0.10 -0.05 0.03 -0.09 -0.02 0.18 0.06 -0.05 0.13 15 6 -0.00 0.05 0.11 0.09 0.07 0.06 -0.02 -0.06 0.00 16 6 -0.02 0.08 0.09 0.13 0.11 0.06 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.15 -0.09 0.02 0.14 -0.02 -0.03 -0.09 18 6 -0.10 -0.03 -0.03 -0.11 -0.05 -0.20 0.14 0.07 0.19 19 6 -0.05 -0.02 -0.08 -0.18 -0.18 -0.05 0.11 0.35 0.09 20 6 -0.01 0.06 -0.03 0.08 0.02 -0.09 -0.02 -0.01 -0.03 21 6 -0.07 -0.07 -0.03 -0.06 -0.04 0.20 -0.07 -0.04 0.16 22 6 0.24 -0.05 0.07 -0.03 0.01 0.14 -0.00 0.07 0.19 23 6 0.03 0.01 0.01 0.02 0.14 -0.07 0.03 0.08 -0.09 24 6 -0.05 0.00 -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 -0.00 0.01 0.02 -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 -0.01 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.02 -0.02 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 -0.09 -0.00 -0.01 0.16 -0.00 -0.03 -0.13 -0.01 -0.08 34 1 -0.15 0.07 0.22 0.26 0.11 0.01 -0.15 -0.08 0.01 35 1 -0.37 -0.11 0.20 0.06 -0.12 -0.43 0.14 0.11 0.21 36 1 -0.42 -0.06 -0.13 -0.11 -0.04 0.18 -0.17 -0.02 0.05 37 1 0.03 0.01 0.00 -0.03 0.23 0.05 -0.02 0.14 -0.01 38 1 -0.14 -0.02 -0.02 0.02 -0.06 -0.03 0.03 -0.07 -0.09 39 1 -0.17 -0.00 -0.03 0.03 -0.00 -0.09 0.04 -0.03 -0.14 40 1 -0.15 -0.01 -0.04 0.02 0.00 -0.08 0.01 0.01 -0.06 41 1 -0.13 -0.02 -0.03 0.01 -0.06 -0.01 0.00 -0.03 0.01 42 1 0.00 0.07 -0.08 -0.13 0.01 0.07 0.03 0.08 0.00 43 1 0.24 0.14 0.02 -0.04 0.02 0.05 0.31 0.15 0.08 43 44 45 A A A Frequencies -- 657.6053 668.1999 670.9136 Red. masses -- 7.5290 4.4167 4.8558 Frc consts -- 1.9183 1.1619 1.2878 IR Inten -- 4.9857 121.9709 34.0965 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 0.00 -0.08 0.02 -0.00 -0.11 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 -0.00 -0.21 6 7 -0.01 0.00 0.00 0.15 -0.00 0.01 -0.08 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.06 0.06 0.02 0.05 8 7 -0.02 -0.00 -0.00 0.27 0.02 0.07 -0.12 -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 0.08 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 -0.06 0.06 -0.05 -0.05 15 6 -0.01 -0.00 -0.01 0.01 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 0.02 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 -0.09 0.03 0.06 21 6 0.00 -0.07 -0.00 0.02 0.13 -0.05 0.04 0.20 -0.08 22 6 -0.01 -0.11 -0.03 -0.03 0.15 -0.01 0.04 0.23 0.00 23 6 0.00 -0.04 0.02 0.00 -0.04 0.01 -0.02 -0.07 -0.00 24 6 -0.03 -0.02 -0.01 -0.05 -0.03 -0.00 0.19 -0.05 0.07 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 -0.03 -0.04 -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 0.00 -0.05 -0.01 -0.03 0.03 -0.00 0.04 33 1 0.05 -0.00 0.01 -0.72 -0.02 -0.18 0.31 0.03 0.14 34 1 0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.07 0.02 0.06 35 1 0.01 0.01 -0.01 -0.07 -0.06 -0.03 -0.09 -0.05 0.02 36 1 -0.01 -0.09 0.10 0.20 0.14 -0.13 -0.01 0.24 -0.33 37 1 0.07 -0.11 -0.06 0.11 -0.03 0.05 -0.43 -0.07 -0.09 38 1 0.04 -0.29 -0.10 -0.01 -0.02 -0.04 0.08 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.05 -0.01 -0.06 0.21 0.01 -0.02 40 1 -0.09 0.24 0.15 -0.06 0.02 0.01 0.16 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 -0.08 0.01 0.08 -0.07 -0.01 -0.15 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.14 0.10 0.04 -0.11 46 47 48 A A A Frequencies -- 675.8112 697.5333 700.8552 Red. masses -- 3.8514 3.6395 5.6080 Frc consts -- 1.0364 1.0433 1.6230 IR Inten -- 12.0438 40.1887 28.9228 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 -0.01 -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 -0.01 0.01 -0.00 -0.01 0.00 -0.04 0.05 0.02 6 7 0.06 -0.00 0.00 -0.24 -0.01 -0.06 0.03 0.01 0.05 7 7 -0.05 -0.01 -0.02 -0.23 -0.01 -0.05 0.04 0.02 0.04 8 7 0.11 0.01 0.03 0.09 0.00 0.03 -0.03 -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 -0.05 0.01 0.02 12 6 -0.08 -0.00 -0.03 0.10 0.00 0.01 -0.02 -0.01 0.03 13 6 -0.03 0.00 0.01 0.01 0.01 0.01 0.09 -0.02 -0.08 14 6 -0.03 0.02 -0.00 -0.00 -0.00 -0.01 0.07 -0.04 -0.00 15 6 -0.08 0.00 0.05 -0.04 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 -0.01 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 0.04 -0.02 0.00 0.01 -0.11 0.06 0.09 20 6 0.09 -0.01 -0.08 0.04 -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 -0.08 0.01 0.00 0.01 -0.01 -0.01 0.12 -0.06 23 6 -0.04 0.01 -0.01 0.00 -0.01 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 0.02 -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 0.80 0.03 0.18 -0.14 -0.01 -0.00 33 1 -0.28 -0.01 -0.08 0.30 0.00 0.05 -0.04 0.01 0.05 34 1 0.11 -0.01 -0.08 0.07 -0.00 -0.05 0.52 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 -0.06 0.06 0.01 0.02 -0.02 -0.09 0.14 -0.26 37 1 -0.60 -0.00 -0.17 0.00 -0.01 0.00 0.11 -0.06 0.03 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 0.02 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 0.00 -0.01 0.07 0.01 0.01 0.04 0.07 -0.01 -0.12 43 1 -0.11 -0.03 0.04 -0.01 0.00 0.02 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 745.6294 748.9163 774.0545 Red. masses -- 3.1966 6.0945 6.5058 Frc consts -- 1.0471 2.0140 2.2966 IR Inten -- 15.6598 116.8456 21.6777 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 -0.02 0.03 0.06 0.00 -0.01 -0.01 2 9 0.01 0.01 0.01 -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 0.01 0.01 0.00 -0.07 -0.07 0.02 0.03 0.02 5 1 0.00 0.02 0.02 0.02 -0.14 -0.10 0.05 -0.05 -0.04 6 7 -0.00 0.01 0.02 0.02 -0.04 -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 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.11 -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 0.01 0.03 0.04 -0.07 -0.02 -0.02 0.05 13 6 0.00 -0.01 -0.06 -0.09 0.03 0.30 -0.13 -0.08 -0.23 14 6 0.00 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 -0.01 0.06 0.11 0.07 0.12 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 0.06 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 -0.04 0.01 0.01 0.22 0.02 0.00 -0.03 -0.00 22 6 -0.03 -0.01 0.02 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.06 0.01 0.02 0.02 -0.04 0.01 0.00 0.01 0.01 24 6 0.08 0.01 0.04 0.06 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.23 -0.01 -0.05 -0.06 -0.03 -0.07 0.00 0.01 0.03 26 6 0.09 -0.00 0.02 0.02 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.03 -0.05 0.04 0.03 0.01 -0.03 -0.01 28 6 0.23 0.02 0.05 0.07 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.05 -0.01 0.05 0.01 0.02 -0.02 30 6 0.11 0.02 0.01 0.02 -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 -0.09 0.02 -0.01 0.04 33 1 -0.03 0.00 0.02 0.10 -0.01 -0.14 -0.19 0.01 0.08 34 1 -0.03 -0.02 -0.01 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 -0.07 -0.04 0.00 0.15 0.22 0.01 -0.17 -0.03 0.02 37 1 -0.57 0.01 -0.14 -0.21 -0.06 -0.06 0.02 0.01 0.00 38 1 0.42 0.03 0.07 0.11 0.05 0.15 -0.01 -0.03 -0.05 39 1 -0.21 -0.03 -0.05 -0.08 0.04 0.02 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.08 -0.02 0.02 -0.00 0.02 -0.01 41 1 0.37 0.03 0.07 0.10 0.02 0.14 -0.01 -0.01 -0.06 42 1 0.03 -0.02 -0.04 -0.27 0.08 0.24 -0.10 -0.10 -0.18 43 1 -0.03 -0.03 -0.05 0.04 0.16 0.31 -0.18 -0.07 -0.18 52 53 54 A A A Frequencies -- 790.5075 807.8352 818.5918 Red. masses -- 6.8770 1.6774 2.9943 Frc consts -- 2.5320 0.6449 1.1822 IR Inten -- 17.0447 77.1897 183.9438 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 0.06 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 -0.01 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 0.01 0.02 -0.01 -0.09 -0.16 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 -0.00 0.01 0.00 0.03 -0.06 0.02 16 6 0.01 0.01 -0.01 -0.01 0.01 0.01 0.06 -0.06 -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 -0.01 0.01 -0.01 0.07 -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 0.03 -0.02 -0.02 -0.03 -0.00 0.16 0.14 22 6 -0.03 0.04 0.10 0.04 0.01 0.01 -0.01 -0.08 -0.03 23 6 -0.00 -0.10 -0.05 -0.16 -0.01 -0.04 -0.05 0.05 -0.01 24 6 0.05 -0.05 -0.13 0.11 -0.00 0.04 0.02 0.03 -0.01 25 6 0.04 -0.07 -0.19 -0.05 -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 0.01 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 0.01 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 -0.00 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.03 0.03 -0.00 -0.01 -0.19 0.02 0.06 34 1 -0.07 0.01 0.06 0.08 0.01 -0.03 -0.49 -0.05 0.23 35 1 0.05 0.01 -0.02 -0.02 0.01 0.04 0.09 -0.03 -0.20 36 1 -0.09 -0.12 0.03 0.14 -0.03 -0.01 -0.38 0.16 0.18 37 1 0.04 -0.02 0.08 0.86 0.00 0.23 0.33 0.05 0.09 38 1 -0.09 0.27 0.28 0.19 0.01 0.04 0.03 0.00 0.04 39 1 0.01 0.10 -0.14 0.07 -0.00 0.01 0.01 0.01 0.01 40 1 0.02 -0.17 -0.02 0.11 0.01 0.03 0.04 -0.01 -0.00 41 1 -0.09 0.06 0.42 0.23 0.02 0.05 0.07 -0.01 0.03 42 1 0.07 -0.03 -0.07 0.02 0.01 0.03 -0.10 -0.06 -0.23 43 1 -0.03 -0.05 -0.10 -0.01 -0.00 0.02 0.12 0.03 -0.16 55 56 57 A A A Frequencies -- 844.0652 849.4707 862.0786 Red. masses -- 1.5998 1.3481 1.6118 Frc consts -- 0.6715 0.5731 0.7058 IR Inten -- 35.3851 9.9681 301.6411 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 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 -0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.01 -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 0.02 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 0.02 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 -0.14 -0.01 0.08 35 1 -0.12 0.02 0.11 -0.01 -0.00 0.01 -0.62 -0.01 0.70 36 1 -0.10 0.04 0.09 0.02 0.00 0.01 0.13 0.01 0.08 37 1 0.02 0.04 0.03 -0.00 0.01 0.02 -0.05 0.05 0.06 38 1 0.00 0.01 0.01 0.63 0.06 0.15 -0.02 0.01 0.00 39 1 0.01 0.00 -0.01 0.60 0.05 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.27 -0.02 -0.07 0.03 -0.01 -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 -0.01 -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 -- 869.1141 872.4636 879.6124 Red. masses -- 1.4855 1.6301 3.2986 Frc consts -- 0.6611 0.7311 1.5037 IR Inten -- 17.2388 34.1900 482.2711 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 0.00 -0.00 0.17 0.07 -0.03 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 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 0.00 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.07 0.10 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 -0.00 0.00 -0.00 -0.02 0.01 0.01 33 1 0.95 0.01 0.19 -0.03 -0.00 -0.01 -0.10 -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 0.03 0.03 0.00 -0.03 0.35 -0.00 -0.21 36 1 -0.03 0.02 0.03 0.02 0.00 0.01 0.51 0.07 0.23 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 0.03 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.16 0.01 0.04 -0.05 -0.00 -0.08 40 1 0.02 -0.01 -0.00 0.71 0.06 0.17 -0.05 -0.05 -0.06 41 1 0.01 -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 0.34 0.04 -0.06 43 1 0.00 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.02 -0.08 61 62 63 A A A Frequencies -- 903.5321 905.7875 912.1860 Red. masses -- 1.4168 2.0708 4.0588 Frc consts -- 0.6815 1.0010 1.9898 IR Inten -- 23.4223 228.9656 5.7821 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 0.00 0.04 0.02 -0.01 -0.08 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -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 0.05 -0.01 0.03 0.13 0.02 5 1 0.00 -0.01 0.00 0.04 -0.09 0.02 0.03 0.15 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 0.00 0.00 0.01 9 7 -0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.02 -0.12 0.04 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.17 -0.00 -0.04 0.04 0.01 0.02 -0.00 -0.01 -0.01 12 6 0.02 -0.00 0.00 -0.02 -0.02 0.01 0.00 0.02 -0.00 13 6 0.01 0.00 -0.01 0.03 -0.04 -0.06 -0.09 -0.09 0.02 14 6 -0.01 -0.00 0.01 -0.05 -0.01 0.07 0.07 -0.06 -0.02 15 6 0.01 -0.01 0.00 0.04 -0.04 0.03 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 0.01 -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 -0.02 20 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.02 21 6 -0.03 -0.00 -0.00 -0.16 -0.02 -0.02 -0.07 -0.02 -0.13 22 6 0.01 0.00 0.00 0.06 -0.00 0.02 0.04 0.01 -0.00 23 6 0.01 -0.01 -0.01 0.04 -0.04 -0.08 -0.04 0.12 0.17 24 6 0.00 -0.00 -0.01 0.02 -0.01 -0.06 -0.04 0.03 0.16 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 0.03 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.06 -0.03 27 6 -0.00 -0.01 0.01 -0.01 -0.03 0.04 0.02 0.08 -0.10 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 0.05 0.01 0.01 -0.13 -0.01 30 6 -0.00 0.01 -0.00 -0.00 0.03 -0.01 0.00 -0.08 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 0.21 -0.21 -0.03 -0.05 0.02 -0.02 -0.01 33 1 -0.12 -0.00 -0.02 0.05 -0.00 0.05 -0.01 0.02 0.00 34 1 0.01 -0.00 -0.01 0.05 -0.02 -0.02 -0.08 -0.04 0.06 35 1 -0.01 0.00 0.00 -0.05 0.02 -0.02 0.11 0.04 -0.23 36 1 0.14 -0.01 0.03 0.84 -0.05 0.20 0.57 -0.02 -0.17 37 1 -0.02 -0.01 -0.03 -0.09 -0.08 -0.18 -0.14 0.19 0.25 38 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.06 0.00 39 1 -0.00 -0.00 0.01 -0.02 -0.00 0.07 0.00 0.01 -0.17 40 1 -0.00 0.01 0.01 -0.01 0.05 0.05 0.03 -0.12 -0.11 41 1 -0.00 0.01 -0.00 -0.00 0.04 -0.01 -0.00 -0.09 0.02 42 1 0.01 0.00 -0.01 -0.00 -0.02 -0.15 -0.31 -0.03 -0.04 43 1 0.01 -0.01 -0.02 0.10 0.03 -0.06 0.01 0.08 0.09 64 65 66 A A A Frequencies -- 936.2713 951.2676 977.7733 Red. masses -- 3.4524 3.9156 6.8950 Frc consts -- 1.7831 2.0876 3.8838 IR Inten -- 783.7584 135.9002 11.4512 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.08 -0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.04 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 -0.02 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 0.10 -0.09 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 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.01 -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 0.05 -0.04 0.01 -0.05 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 -0.01 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.05 0.07 0.03 -0.04 0.05 0.02 0.13 -0.13 -0.43 33 1 0.01 -0.06 -0.05 0.02 -0.06 -0.04 0.03 -0.44 -0.29 34 1 0.06 -0.00 0.07 0.04 -0.08 0.08 -0.00 0.00 -0.00 35 1 -0.18 0.01 0.05 -0.05 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.06 0.01 0.05 0.05 0.00 0.04 -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 -0.05 -0.02 0.06 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.50 0.04 0.29 0.34 0.01 0.22 -0.02 -0.01 -0.02 43 1 -0.38 -0.30 -0.16 -0.29 -0.24 -0.17 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 982.4119 1002.5329 1006.7814 Red. masses -- 1.3395 1.3357 3.0434 Frc consts -- 0.7617 0.7910 1.8175 IR Inten -- 2.0224 0.3803 278.7197 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 -0.00 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 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.00 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 0.25 0.01 -0.07 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 0.04 0.00 0.01 -0.01 -0.01 0.00 40 1 0.06 0.00 0.01 -0.62 -0.05 -0.16 0.02 0.01 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 0.11 -0.04 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.28 -0.24 -0.28 70 71 72 A A A Frequencies -- 1031.5629 1035.9533 1044.3937 Red. masses -- 3.8232 2.9297 3.0925 Frc consts -- 2.3970 1.8525 1.9874 IR Inten -- 1284.7828 21.9093 78.4773 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 0.03 0.15 -0.00 0.01 0.03 0.10 -0.33 -0.02 6 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 8 7 -0.01 -0.00 -0.00 -0.01 -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 0.00 -0.00 0.01 0.00 -0.01 0.01 0.07 0.09 -0.05 14 6 0.01 0.01 -0.11 0.01 0.01 -0.05 -0.18 -0.15 0.21 15 6 0.07 -0.16 0.09 0.01 -0.03 0.02 0.03 -0.03 -0.02 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 0.04 -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 -0.05 -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 -0.05 0.01 -0.00 0.19 -0.05 -0.00 0.00 0.00 27 6 0.00 0.04 -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 -0.05 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 -0.00 -0.00 -0.02 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 -0.40 -0.03 0.05 -0.06 0.03 0.06 -0.12 35 1 -0.10 -0.56 -0.05 -0.02 -0.11 -0.02 -0.09 -0.14 0.06 36 1 0.10 0.02 0.22 0.02 0.01 0.05 -0.17 -0.01 -0.66 37 1 -0.04 -0.04 0.10 -0.01 0.06 0.05 -0.01 0.09 0.09 38 1 -0.03 -0.07 0.11 0.06 0.25 -0.36 -0.01 0.00 0.01 39 1 -0.01 0.11 0.03 0.06 -0.42 -0.10 0.01 -0.02 -0.01 40 1 -0.02 -0.06 0.06 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 0.22 0.03 0.12 43 1 -0.06 -0.01 0.05 -0.01 0.01 0.03 0.06 -0.16 -0.26 73 74 75 A A A Frequencies -- 1053.2361 1100.6775 1149.4942 Red. masses -- 4.3381 2.1710 1.3464 Frc consts -- 2.8353 1.5496 1.0482 IR Inten -- 54.6284 34.5671 15.1803 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 0.15 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 0.00 -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 0.12 -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 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.48 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.30 -0.00 0.01 0.00 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 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.01 -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 0.56 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.08 0.32 -0.08 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.04 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 -- 1177.4647 1180.1465 1188.0606 Red. masses -- 1.7165 1.8923 1.9839 Frc consts -- 1.4021 1.5528 1.6499 IR Inten -- 103.1690 28.3983 231.6575 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 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.03 -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 -0.04 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 8 7 -0.00 0.09 -0.04 0.01 -0.01 -0.07 0.00 -0.02 0.02 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 -0.03 -0.01 -0.14 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 -0.02 -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 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.01 -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 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.14 -0.10 -0.13 21 6 -0.01 0.06 0.03 -0.00 0.01 0.01 -0.00 -0.01 0.00 22 6 0.00 -0.04 0.01 0.00 -0.01 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 -0.02 0.05 -0.05 0.65 0.12 0.01 -0.04 -0.02 33 1 0.06 -0.26 -0.31 -0.12 0.19 0.62 -0.01 0.06 0.04 34 1 0.18 -0.00 0.27 0.03 -0.00 0.06 0.37 0.03 0.52 35 1 0.04 0.13 0.04 0.02 0.05 0.02 0.23 0.53 0.24 36 1 -0.02 0.04 0.26 -0.00 0.01 0.04 0.05 0.02 -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 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.39 0.06 0.47 -0.12 0.03 0.18 0.07 -0.02 -0.13 43 1 0.26 -0.09 -0.30 0.01 0.00 0.03 -0.08 -0.00 0.07 79 80 81 A A A Frequencies -- 1209.5749 1216.3081 1240.4827 Red. masses -- 1.2202 1.4869 3.2970 Frc consts -- 1.0518 1.2961 2.9891 IR Inten -- 6.1287 4.5828 83.9249 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 -0.01 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 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 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 0.00 -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 -0.03 -0.02 0.02 -0.15 -0.07 33 1 -0.00 0.00 0.00 -0.02 0.05 0.06 -0.03 0.10 0.15 34 1 0.02 0.00 0.02 0.40 0.01 0.57 -0.01 -0.00 -0.02 35 1 0.00 0.00 0.00 -0.29 -0.53 -0.23 0.04 0.09 0.02 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.08 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 -0.49 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 -0.01 -0.07 0.05 0.01 -0.01 43 1 -0.01 -0.00 0.00 -0.04 0.01 0.05 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.3344 1252.4106 1254.3492 Red. masses -- 1.5900 1.9035 3.5543 Frc consts -- 1.4506 1.7591 3.2949 IR Inten -- 13.1342 80.7015 165.0158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.07 -0.07 -0.08 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 5 1 -0.02 0.07 -0.00 0.00 -0.03 -0.00 -0.02 0.12 -0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.01 0.00 0.06 -0.02 7 7 0.02 -0.01 -0.08 -0.01 -0.01 0.03 -0.01 -0.02 0.06 8 7 -0.01 0.05 0.06 0.01 0.01 -0.03 0.02 0.03 -0.07 9 7 0.00 -0.01 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 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 -0.01 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.04 -0.01 -0.00 0.01 -0.00 -0.01 0.04 14 6 -0.00 0.07 0.03 -0.00 0.03 0.03 0.02 0.06 0.03 15 6 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.04 17 6 0.02 0.03 0.02 -0.02 -0.02 -0.03 0.14 0.17 0.15 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.07 0.04 0.07 19 6 0.01 -0.02 0.01 -0.00 0.02 -0.00 0.03 -0.12 0.03 20 6 -0.02 -0.03 -0.02 0.01 -0.00 0.02 -0.13 -0.07 -0.13 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 22 6 0.00 0.03 -0.00 0.01 0.09 -0.04 -0.00 -0.02 0.01 23 6 0.00 -0.01 -0.01 0.03 -0.08 -0.09 0.00 -0.01 -0.01 24 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.00 0.01 -0.01 25 6 -0.00 0.01 0.02 -0.04 0.07 0.14 -0.00 0.01 0.00 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 0.00 0.00 28 6 -0.02 0.02 0.06 -0.02 0.02 0.06 -0.00 0.01 0.02 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 -0.00 0.00 30 6 0.00 0.01 -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 0.02 -0.16 -0.07 0.04 -0.31 -0.12 33 1 0.11 -0.33 -0.55 -0.02 0.06 0.13 -0.05 0.12 0.26 34 1 0.01 0.01 0.01 0.04 -0.01 0.05 -0.06 0.06 -0.09 35 1 -0.06 -0.15 -0.04 0.00 0.06 0.02 -0.15 -0.57 -0.14 36 1 -0.00 -0.03 -0.02 -0.08 -0.09 0.31 0.05 0.02 -0.17 37 1 -0.02 0.05 0.08 -0.14 0.38 0.54 -0.01 0.03 0.06 38 1 0.03 -0.00 -0.13 0.05 0.03 -0.27 0.01 -0.00 -0.04 39 1 -0.00 -0.00 0.01 0.02 -0.02 -0.06 -0.00 0.01 0.01 40 1 0.01 0.01 -0.06 0.08 0.00 -0.30 0.00 0.00 -0.01 41 1 0.03 -0.10 -0.10 0.06 -0.23 -0.18 0.01 -0.04 -0.04 42 1 -0.06 -0.02 -0.06 -0.08 0.01 0.07 -0.26 0.03 0.19 43 1 0.08 0.03 -0.03 0.08 -0.00 -0.06 0.16 -0.01 -0.10 85 86 87 A A A Frequencies -- 1277.8941 1291.8841 1306.7263 Red. masses -- 3.5623 3.2794 1.6367 Frc consts -- 3.4275 3.2247 1.6466 IR Inten -- 152.2486 223.4663 66.8443 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 0.02 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.06 -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 0.04 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 -0.00 0.24 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 0.02 -0.02 25 6 0.02 0.03 -0.10 0.01 -0.09 0.00 -0.01 0.02 0.02 26 6 -0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 -0.00 0.00 27 6 -0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 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 0.00 -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 0.04 -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 0.01 -0.00 -0.05 -0.10 -0.07 0.00 0.09 0.02 36 1 -0.07 -0.17 0.21 0.06 0.03 -0.41 0.14 0.11 -0.56 37 1 0.10 -0.37 -0.40 -0.01 0.12 0.05 -0.02 0.06 0.09 38 1 -0.06 -0.07 0.32 0.05 0.05 -0.24 -0.00 -0.00 0.01 39 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.09 -0.03 0.01 0.12 0.01 0.00 -0.05 41 1 0.01 -0.05 -0.02 -0.04 0.19 0.12 0.01 -0.05 -0.03 42 1 -0.32 0.02 0.17 -0.23 0.00 0.15 -0.08 0.00 -0.00 43 1 0.29 0.05 -0.14 0.20 0.07 -0.09 0.18 0.04 -0.04 88 89 90 A A A Frequencies -- 1326.5725 1332.9433 1340.1861 Red. masses -- 1.6372 2.7258 2.0219 Frc consts -- 1.6975 2.8535 2.1396 IR Inten -- 62.7611 4.0621 92.0374 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 -0.03 0.17 0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 0.00 0.04 -0.01 7 7 -0.00 0.00 0.02 0.03 -0.02 -0.15 0.01 -0.00 -0.04 8 7 0.00 0.01 0.01 0.01 -0.02 -0.11 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.01 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 0.00 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 -0.01 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 -0.08 22 6 0.02 0.04 -0.09 -0.00 0.03 0.01 0.03 -0.03 -0.13 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 0.01 0.04 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 0.02 0.00 -0.06 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 0.02 -0.01 32 1 0.02 -0.07 -0.07 -0.12 0.43 0.50 -0.03 0.10 0.11 33 1 -0.00 -0.00 -0.01 -0.04 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 0.04 0.03 36 1 -0.13 -0.09 0.50 -0.02 -0.02 0.09 -0.09 -0.05 0.32 37 1 0.01 0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 38 1 0.07 0.07 -0.34 0.05 0.04 -0.23 -0.11 -0.07 0.47 39 1 0.05 -0.17 -0.14 0.04 -0.14 -0.12 -0.11 0.37 0.30 40 1 -0.07 -0.04 0.29 -0.04 -0.04 0.16 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 -0.04 43 1 0.13 -0.02 -0.11 -0.30 0.03 0.32 0.07 0.01 -0.04 91 92 93 A A A Frequencies -- 1361.7924 1371.2850 1383.5216 Red. masses -- 2.9871 2.1133 6.0054 Frc consts -- 3.2638 2.3414 6.7728 IR Inten -- 525.3675 9.8104 135.2759 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 0.04 7 7 0.01 0.03 -0.04 0.01 0.04 -0.04 -0.01 -0.02 0.03 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.05 -0.08 9 7 -0.04 -0.03 0.16 0.02 -0.01 -0.09 -0.00 -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 0.06 14 6 0.01 -0.00 0.00 0.01 0.01 -0.07 0.06 0.04 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.23 0.01 16 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.02 0.07 -0.08 0.09 17 6 0.00 0.01 0.00 0.02 -0.04 0.02 -0.10 0.28 -0.12 18 6 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.18 -0.01 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 0.00 0.00 -0.05 0.01 -0.03 0.29 -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 0.07 0.01 0.02 -0.02 23 6 0.01 -0.08 -0.03 -0.01 0.03 0.02 -0.00 -0.05 0.01 24 6 0.00 0.15 -0.02 0.00 -0.04 -0.01 0.00 0.14 -0.04 25 6 0.01 0.10 -0.08 -0.01 -0.08 0.05 -0.00 -0.13 0.05 26 6 -0.01 -0.05 0.05 0.01 0.03 -0.03 0.02 0.02 -0.08 27 6 0.00 -0.07 0.02 -0.01 0.05 0.00 -0.02 0.09 0.06 28 6 -0.00 0.18 -0.05 0.00 -0.10 0.03 -0.00 -0.10 0.04 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.02 0.03 -0.11 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 -0.00 0.08 0.03 -0.05 -0.10 34 1 -0.00 -0.01 0.00 -0.03 0.02 -0.02 0.19 -0.09 0.23 35 1 -0.01 0.02 0.02 0.00 0.01 -0.01 0.04 -0.04 0.05 36 1 0.00 0.01 -0.02 0.02 0.01 -0.08 0.08 0.00 -0.22 37 1 -0.05 0.07 0.18 0.02 -0.05 -0.08 -0.01 -0.04 0.05 38 1 0.01 -0.05 -0.02 0.01 0.04 -0.06 0.02 0.02 -0.09 39 1 0.04 -0.22 -0.09 -0.00 0.04 -0.01 0.03 -0.10 -0.10 40 1 -0.07 -0.09 0.32 0.02 0.03 -0.08 -0.04 -0.02 0.16 41 1 -0.02 0.05 0.08 -0.00 0.02 -0.01 -0.02 0.08 0.06 42 1 0.36 -0.08 -0.08 0.37 -0.09 -0.06 0.34 -0.07 -0.19 43 1 0.50 0.05 -0.41 0.64 0.05 -0.54 0.14 0.14 0.02 94 95 96 A A A Frequencies -- 1388.9085 1390.3300 1424.6568 Red. masses -- 3.6524 3.6605 3.8967 Frc consts -- 4.1512 4.1689 4.6598 IR Inten -- 205.7049 596.2873 73.3810 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.00 0.01 0.01 0.01 0.01 -0.02 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 0.11 -0.01 -0.01 0.05 0.02 0.01 -0.14 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 0.19 -0.04 -0.07 0.12 -0.00 -0.01 0.01 9 7 0.01 0.04 -0.05 -0.02 -0.08 0.09 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 12 6 -0.02 -0.00 0.09 -0.01 0.01 0.05 0.00 0.00 -0.01 13 6 0.07 0.00 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.01 14 6 -0.04 0.08 0.01 -0.00 0.01 0.02 0.06 0.04 0.03 15 6 0.01 -0.11 0.02 0.01 0.09 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 -0.06 0.11 -0.07 0.01 -0.06 0.01 0.10 -0.04 0.11 18 6 -0.01 -0.08 -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 0.08 0.13 0.08 20 6 -0.02 0.13 -0.04 0.01 -0.05 0.02 0.05 -0.07 0.07 21 6 0.01 -0.00 -0.02 -0.02 -0.01 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 -0.12 0.02 0.00 0.23 -0.04 -0.00 0.01 0.00 25 6 -0.00 0.07 -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 0.02 -0.05 -0.05 -0.03 0.10 0.09 -0.00 0.00 0.01 28 6 0.00 0.04 -0.02 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.02 -0.02 0.07 0.03 0.03 -0.13 0.00 0.00 -0.01 30 6 0.01 -0.03 -0.03 -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 -0.01 -0.01 0.00 -0.02 -0.00 33 1 -0.04 0.05 0.20 -0.02 0.04 0.10 -0.00 0.02 0.02 34 1 0.05 -0.04 0.05 -0.05 -0.01 -0.06 -0.26 0.17 -0.35 35 1 0.01 -0.05 0.00 -0.05 -0.03 -0.02 0.10 0.64 0.21 36 1 0.02 0.00 -0.05 0.05 0.02 -0.17 0.01 0.00 -0.05 37 1 0.01 0.01 -0.06 -0.03 -0.02 0.13 -0.00 -0.00 0.01 38 1 -0.01 -0.00 0.03 0.01 -0.00 -0.06 -0.00 -0.00 0.00 39 1 -0.02 0.09 0.06 0.05 -0.17 -0.12 0.00 -0.01 -0.01 40 1 0.03 0.02 -0.14 -0.07 -0.04 0.28 -0.00 -0.00 0.01 41 1 0.01 -0.04 -0.04 -0.03 0.08 0.07 0.00 -0.00 -0.00 42 1 -0.57 0.08 0.44 -0.56 0.11 0.36 -0.03 -0.02 0.14 43 1 0.11 -0.17 -0.32 -0.25 -0.18 0.00 0.03 0.08 0.05 97 98 99 A A A Frequencies -- 1433.0771 1459.5222 1463.6752 Red. masses -- 4.2016 2.5531 3.3484 Frc consts -- 5.0840 3.2044 4.2264 IR Inten -- 20.4952 267.8286 156.9286 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 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 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 -0.03 0.03 -0.00 0.02 -0.00 6 7 0.04 0.06 -0.19 -0.01 -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 0.15 -0.03 0.02 -0.04 -0.05 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 -0.20 -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 0.09 -0.00 0.00 0.02 14 6 0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.01 0.11 0.01 0.00 -0.00 0.00 16 6 0.00 0.01 0.00 0.06 -0.03 0.08 0.01 -0.00 0.02 17 6 0.01 -0.01 0.01 -0.09 -0.08 -0.10 -0.02 -0.01 -0.02 18 6 -0.00 -0.01 -0.00 -0.05 0.02 -0.05 -0.00 0.01 -0.00 19 6 -0.00 0.01 -0.00 0.14 -0.01 0.15 0.01 0.00 0.02 20 6 0.01 -0.01 0.01 -0.09 -0.03 -0.09 -0.02 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 0.02 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 0.01 -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 -0.01 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 -0.06 -0.00 0.00 0.01 34 1 -0.00 0.02 -0.01 -0.26 -0.03 -0.35 -0.03 0.00 -0.05 35 1 0.01 0.04 0.02 -0.14 -0.17 -0.12 -0.01 -0.04 -0.03 36 1 -0.01 -0.01 0.03 -0.02 -0.00 0.09 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 0.01 -0.07 38 1 -0.00 -0.00 0.00 0.01 0.02 -0.04 -0.08 -0.19 0.40 39 1 -0.00 -0.00 0.00 -0.01 0.05 0.03 0.07 -0.41 -0.15 40 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.20 0.29 41 1 -0.00 0.00 0.00 -0.01 0.05 0.02 0.08 -0.43 -0.18 42 1 0.07 0.01 -0.46 -0.19 0.16 -0.45 -0.02 0.02 -0.09 43 1 -0.27 -0.09 0.19 -0.09 -0.47 -0.30 0.01 -0.07 -0.06 100 101 102 A A A Frequencies -- 1472.1022 1493.2166 1501.2733 Red. masses -- 1.5849 4.4696 3.3533 Frc consts -- 2.0237 5.8717 4.4529 IR Inten -- 74.3482 326.5067 35.6171 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 0.01 0.01 -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 0.05 0.04 -0.00 0.01 0.01 -0.05 0.24 0.19 9 7 0.00 0.00 -0.01 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 0.06 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.03 -0.02 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.05 -0.05 -0.06 0.01 0.03 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 0.07 -0.01 0.07 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.06 -0.01 -0.06 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 0.01 -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 0.08 0.36 0.01 0.01 -0.02 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 -0.03 -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 -0.13 -0.02 -0.17 0.04 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.08 -0.12 -0.08 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.05 -0.01 0.01 0.04 37 1 -0.00 0.00 0.01 -0.11 0.22 0.41 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.01 -0.08 -0.04 0.34 0.01 0.01 -0.03 39 1 -0.00 0.00 0.00 -0.08 0.21 0.26 0.00 -0.00 -0.01 40 1 -0.00 -0.00 0.01 -0.09 -0.00 0.35 0.00 0.01 -0.02 41 1 -0.00 0.00 0.00 -0.06 0.21 0.20 0.00 0.00 -0.00 42 1 0.38 -0.21 0.44 0.02 -0.00 -0.04 0.06 0.03 -0.70 43 1 0.11 0.57 0.37 0.00 -0.01 -0.01 -0.15 -0.25 -0.05 103 104 105 A A A Frequencies -- 1561.9664 1576.5008 1580.9394 Red. masses -- 3.5288 5.7923 7.2812 Frc consts -- 5.0724 8.4818 10.7222 IR Inten -- 57.9401 186.3380 1308.7414 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 0.06 0.02 -0.03 -0.09 7 7 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.06 -0.04 8 7 -0.00 0.01 0.00 -0.01 0.00 0.03 0.01 -0.01 -0.06 9 7 -0.01 0.02 0.03 -0.01 -0.05 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 0.01 11 6 -0.00 0.02 0.01 0.02 -0.09 -0.07 -0.02 0.11 0.09 12 6 -0.00 -0.00 0.01 0.02 -0.03 -0.10 -0.03 0.05 0.14 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.02 0.00 -0.03 -0.03 -0.01 0.03 0.02 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.07 0.19 0.07 0.09 0.30 0.09 16 6 0.01 0.03 0.01 -0.04 -0.11 -0.04 -0.08 -0.14 -0.08 17 6 0.01 -0.06 0.01 -0.01 0.22 -0.02 0.01 0.27 -0.00 18 6 0.00 0.05 0.01 -0.03 -0.18 -0.04 -0.06 -0.25 -0.08 19 6 0.01 -0.01 0.01 0.00 0.06 0.00 0.05 0.08 0.05 20 6 -0.00 0.04 -0.01 0.00 -0.16 0.02 -0.01 -0.20 0.02 21 6 -0.05 -0.06 0.16 0.07 0.07 -0.21 -0.08 -0.07 0.22 22 6 0.05 0.05 -0.16 -0.06 -0.07 0.22 0.07 0.08 -0.22 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 -0.09 0.05 0.01 -0.19 -0.02 -0.10 0.10 25 6 -0.05 0.08 0.16 -0.04 0.08 0.12 0.01 -0.04 -0.04 26 6 0.02 0.06 -0.11 0.00 0.02 -0.03 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.02 -0.05 -0.05 -0.01 -0.00 0.03 28 6 -0.04 0.06 0.14 -0.03 -0.01 0.11 0.01 0.04 -0.06 29 6 0.03 0.05 -0.13 0.02 0.05 -0.11 -0.01 -0.04 0.07 30 6 0.02 -0.11 -0.03 0.01 -0.09 -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 -0.05 -0.01 -0.02 0.21 0.06 0.03 -0.27 -0.08 33 1 0.00 -0.02 -0.01 -0.03 0.13 0.14 0.04 -0.18 -0.19 34 1 -0.02 0.03 -0.04 0.06 -0.12 0.11 0.08 -0.17 0.15 35 1 -0.03 -0.03 -0.03 0.07 0.14 0.13 0.07 0.23 0.18 36 1 0.08 -0.02 -0.23 -0.11 0.03 0.32 0.08 -0.02 -0.25 37 1 0.03 -0.04 -0.11 0.03 -0.09 -0.15 -0.01 0.04 0.04 38 1 -0.10 -0.03 0.45 -0.05 -0.01 0.20 0.00 -0.00 -0.02 39 1 -0.09 0.27 0.28 -0.05 0.17 0.13 0.01 -0.07 -0.02 40 1 -0.10 -0.03 0.40 -0.07 -0.01 0.28 0.03 -0.01 -0.13 41 1 -0.09 0.25 0.27 -0.06 0.17 0.20 0.03 -0.08 -0.10 42 1 -0.02 0.01 -0.01 0.05 -0.01 0.00 0.05 -0.02 0.03 43 1 -0.02 -0.02 0.01 0.04 0.02 -0.03 -0.06 0.06 0.10 106 107 108 A A A Frequencies -- 1583.8057 1628.5813 1645.4083 Red. masses -- 4.8335 7.0607 7.9024 Frc consts -- 7.1436 11.0336 12.6053 IR Inten -- 51.8518 0.7260 153.2057 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -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 -0.03 0.01 -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 -0.05 0.22 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.10 0.28 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 -0.02 0.01 0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.04 -0.01 0.01 0.01 0.01 -0.13 0.05 -0.14 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.28 -0.07 0.33 17 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.21 0.16 -0.26 18 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.14 0.05 0.15 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.23 0.04 -0.26 20 6 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.14 -0.21 0.17 21 6 0.05 0.05 -0.16 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.05 0.15 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 0.02 0.04 -0.08 -0.01 -0.09 0.06 -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 -0.03 -0.19 0.17 -0.00 -0.00 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 -0.02 0.04 0.01 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.05 0.02 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.00 -0.04 -0.00 0.02 -0.24 -0.02 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.05 -0.51 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.35 -0.40 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.33 -0.06 -0.42 35 1 0.00 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.26 0.04 36 1 -0.07 0.01 0.20 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.05 -0.01 0.07 0.06 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.05 0.03 0.10 -0.17 -0.34 0.00 -0.01 -0.01 40 1 -0.03 0.00 0.10 -0.07 0.11 0.23 -0.00 0.00 0.00 41 1 -0.02 0.06 0.07 -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 0.10 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 109 110 111 A A A Frequencies -- 1680.8940 2363.2236 3124.4798 Red. masses -- 6.1006 12.6797 1.0649 Frc consts -- 10.1555 41.7223 6.1252 IR Inten -- 31.7602 221.4315 9.1634 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.01 -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 0.48 -0.51 0.57 112 113 114 A A A Frequencies -- 3164.5167 3217.4479 3233.8811 Red. masses -- 1.0885 1.1031 1.0889 Frc consts -- 6.4221 6.7282 6.7094 IR Inten -- 288.1486 1.2790 5.1953 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 0.03 -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 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.47 0.60 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 0.77 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.39 0.45 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.12 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 -- 3237.7378 3246.1662 3246.5353 Red. masses -- 1.0898 1.0894 1.0910 Frc consts -- 6.7312 6.7636 6.7751 IR Inten -- 1.1207 26.9685 0.3671 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 0.03 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 -0.08 -0.01 -0.00 -0.03 -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 -0.00 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 -0.37 -0.01 0.02 0.92 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 0.92 0.10 0.00 0.37 0.04 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 0.01 -0.11 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 39 1 0.01 0.06 -0.07 0.00 0.01 -0.02 -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 0.38 -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 0.00 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 -- 3247.7304 3251.5868 3284.3877 Red. masses -- 1.0964 1.0959 1.0975 Frc consts -- 6.8136 6.8268 6.9754 IR Inten -- 9.5119 3.6584 5.7792 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 -0.18 -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 0.59 0.08 -0.01 0.10 0.01 -0.00 0.00 0.00 39 1 0.10 0.50 -0.59 0.02 0.08 -0.10 0.00 0.00 -0.00 40 1 -0.01 0.07 0.01 0.06 -0.50 -0.08 0.00 -0.00 -0.00 41 1 0.02 0.09 -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 -- 3291.3337 3306.1592 3822.7443 Red. masses -- 1.0943 1.1004 1.0663 Frc consts -- 6.9845 7.0870 9.1808 IR Inten -- 39.7778 1.8973 59.9529 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 0.01 -0.01 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 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 -- 5731.66978******************** X -0.20821 -0.67963 0.70338 Y 0.01585 0.71670 0.69720 Z 0.97796 -0.15631 0.13845 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): 0.31487 0.05836 0.05520 Zero-point vibrational energy 802010.7 (Joules/Mol) 191.68517 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.97 23.94 41.27 44.80 63.13 (Kelvin) 64.21 84.76 90.83 123.53 150.29 183.67 199.87 221.51 236.69 250.56 273.51 317.82 344.29 395.47 410.21 422.67 448.76 495.30 518.18 544.92 567.57 576.49 583.24 639.06 648.24 663.78 697.28 717.18 770.68 782.93 804.31 817.35 821.02 836.69 856.13 868.10 914.04 946.15 961.39 965.30 972.34 1003.59 1008.37 1072.79 1077.52 1113.69 1137.36 1162.29 1177.77 1214.42 1222.20 1240.34 1250.46 1255.28 1265.57 1299.98 1303.23 1312.43 1347.09 1368.66 1406.80 1413.47 1442.42 1448.53 1484.19 1490.51 1502.65 1515.37 1583.63 1653.87 1694.11 1697.97 1709.35 1740.31 1750.00 1784.78 1790.32 1801.94 1804.73 1838.60 1858.73 1880.09 1908.64 1917.81 1928.23 1959.32 1972.97 1990.58 1998.33 2000.37 2049.76 2061.88 2099.93 2105.90 2118.03 2148.41 2160.00 2247.32 2268.23 2274.62 2278.74 2343.17 2367.38 2418.43 3400.15 4495.43 4553.03 4629.19 4652.83 4658.38 4670.51 4671.04 4672.76 4678.31 4725.50 4735.50 4756.83 5500.08 Zero-point correction= 0.305470 (Hartree/Particle) Thermal correction to Energy= 0.330502 Thermal correction to Enthalpy= 0.331446 Thermal correction to Gibbs Free Energy= 0.246126 Sum of electronic and zero-point Energies= -1753.240952 Sum of electronic and thermal Energies= -1753.215920 Sum of electronic and thermal Enthalpies= -1753.214976 Sum of electronic and thermal Free Energies= -1753.300296 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.393 95.354 179.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.616 89.392 98.565 Vibration 1 0.593 1.987 7.683 Vibration 2 0.593 1.986 7.000 Vibration 3 0.593 1.984 5.918 Vibration 4 0.594 1.983 5.756 Vibration 5 0.595 1.980 5.076 Vibration 6 0.595 1.980 5.042 Vibration 7 0.596 1.974 4.493 Vibration 8 0.597 1.972 4.357 Vibration 9 0.601 1.959 3.752 Vibration 10 0.605 1.946 3.369 Vibration 11 0.611 1.926 2.981 Vibration 12 0.615 1.914 2.819 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.497 Vibration 15 0.627 1.874 2.390 Vibration 16 0.633 1.854 2.227 Vibration 17 0.648 1.809 1.952 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 1.452 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.587 1.192 Vibration 24 0.735 1.554 1.121 Vibration 25 0.749 1.515 1.044 Vibration 26 0.761 1.482 0.983 Vibration 27 0.767 1.469 0.960 Vibration 28 0.770 1.459 0.943 Vibration 29 0.804 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 0.698 Vibration 33 0.854 1.253 0.662 Vibration 34 0.891 1.171 0.575 Vibration 35 0.899 1.152 0.556 Vibration 36 0.915 1.120 0.526 Vibration 37 0.924 1.100 0.508 Vibration 38 0.927 1.095 0.503 Vibration 39 0.938 1.071 0.483 Vibration 40 0.953 1.042 0.458 Vibration 41 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.616352-113 -113.210171 -260.676053 Total V=0 0.197715D+28 27.296039 62.851453 Vib (Bot) 0.665985-129 -129.176536 -297.439966 Vib (Bot) 1 0.175687D+02 1.244740 2.866121 Vib (Bot) 2 0.124521D+02 1.095244 2.521892 Vib (Bot) 3 0.721868D+01 0.858458 1.976672 Vib (Bot) 4 0.664885D+01 0.822747 1.894444 Vib (Bot) 5 0.471390D+01 0.673380 1.550515 Vib (Bot) 6 0.463448D+01 0.666001 1.533524 Vib (Bot) 7 0.350583D+01 0.544791 1.254428 Vib (Bot) 8 0.326967D+01 0.514504 1.184688 Vib (Bot) 9 0.239635D+01 0.379551 0.873948 Vib (Bot) 10 0.196300D+01 0.292919 0.674472 Vib (Bot) 11 0.159790D+01 0.203550 0.468691 Vib (Bot) 12 0.146412D+01 0.165578 0.381257 Vib (Bot) 13 0.131554D+01 0.119104 0.274247 Vib (Bot) 14 0.122717D+01 0.088904 0.204709 Vib (Bot) 15 0.115565D+01 0.062826 0.144662 Vib (Bot) 16 0.105277D+01 0.022332 0.051422 Vib (Bot) 17 0.895114D+00 -0.048122 -0.110804 Vib (Bot) 18 0.819676D+00 -0.086358 -0.198846 Vib (Bot) 19 0.701363D+00 -0.154057 -0.354730 Vib (Bot) 20 0.672519D+00 -0.172295 -0.396724 Vib (Bot) 21 0.649624D+00 -0.187338 -0.431361 Vib (Bot) 22 0.605578D+00 -0.217830 -0.501572 Vib (Bot) 23 0.537927D+00 -0.269277 -0.620033 Vib (Bot) 24 0.508869D+00 -0.293394 -0.675564 Vib (Bot) 25 0.477804D+00 -0.320750 -0.738554 Vib (Bot) 26 0.453641D+00 -0.343287 -0.790448 Vib (Bot) 27 0.444609D+00 -0.352022 -0.810561 Vib (Bot) 28 0.437951D+00 -0.358574 -0.825648 Vib (Bot) 29 0.387908D+00 -0.411271 -0.946987 Vib (Bot) 30 0.380446D+00 -0.419707 -0.966412 Vib (Bot) 31 0.368259D+00 -0.433847 -0.998970 Vib (Bot) 32 0.343722D+00 -0.463793 -1.067923 Vib (Bot) 33 0.330169D+00 -0.481264 -1.108151 Vib (Bot) 34 0.296995D+00 -0.527250 -1.214038 Vib (Bot) 35 0.290006D+00 -0.537593 -1.237854 Vib (Bot) 36 0.278287D+00 -0.555507 -1.279103 Vib (Bot) 37 0.271429D+00 -0.566344 -1.304054 Vib (Bot) 38 0.269537D+00 -0.569382 -1.311049 Vib (Bot) 39 0.261634D+00 -0.582306 -1.340810 Vib (Bot) 40 0.252218D+00 -0.598224 -1.377462 Vib (Bot) 41 0.246624D+00 -0.607965 -1.399891 Vib (V=0) 0.213636D+12 11.329675 26.087540 Vib (V=0) 1 0.180758D+02 1.257099 2.894576 Vib (V=0) 2 0.129622D+02 1.112677 2.562035 Vib (V=0) 3 0.773597D+01 0.888515 2.045881 Vib (V=0) 4 0.716763D+01 0.855375 1.969575 Vib (V=0) 5 0.524034D+01 0.719359 1.656386 Vib (V=0) 6 0.516137D+01 0.712765 1.641203 Vib (V=0) 7 0.404131D+01 0.606522 1.396569 Vib (V=0) 8 0.380768D+01 0.580660 1.337019 Vib (V=0) 9 0.294796D+01 0.469522 1.081114 Vib (V=0) 10 0.252567D+01 0.402377 0.926508 Vib (V=0) 11 0.217430D+01 0.337320 0.776708 Vib (V=0) 12 0.204714D+01 0.311149 0.716446 Vib (V=0) 13 0.190735D+01 0.280431 0.645717 Vib (V=0) 14 0.182512D+01 0.261291 0.601646 Vib (V=0) 15 0.175918D+01 0.245309 0.564846 Vib (V=0) 16 0.166547D+01 0.221537 0.510107 Vib (V=0) 17 0.152529D+01 0.183354 0.422188 Vib (V=0) 18 0.146014D+01 0.164394 0.378532 Vib (V=0) 19 0.136134D+01 0.133967 0.308471 Vib (V=0) 20 0.133802D+01 0.126464 0.291193 Vib (V=0) 21 0.131976D+01 0.120496 0.277452 Vib (V=0) 22 0.128532D+01 0.109011 0.251006 Vib (V=0) 23 0.123441D+01 0.091461 0.210597 Vib (V=0) 24 0.121341D+01 0.084006 0.193431 Vib (V=0) 25 0.119159D+01 0.076127 0.175289 Vib (V=0) 26 0.117512D+01 0.070083 0.161373 Vib (V=0) 27 0.116909D+01 0.067847 0.156223 Vib (V=0) 28 0.116468D+01 0.066207 0.152447 Vib (V=0) 29 0.113283D+01 0.054164 0.124718 Vib (V=0) 30 0.112828D+01 0.052418 0.120697 Vib (V=0) 31 0.112098D+01 0.049597 0.114202 Vib (V=0) 32 0.110675D+01 0.044049 0.101427 Vib (V=0) 33 0.109918D+01 0.041067 0.094561 Vib (V=0) 34 0.108156D+01 0.034049 0.078400 Vib (V=0) 35 0.107802D+01 0.032626 0.075123 Vib (V=0) 36 0.107223D+01 0.030287 0.069738 Vib (V=0) 37 0.106892D+01 0.028947 0.066652 Vib (V=0) 38 0.106802D+01 0.028581 0.065809 Vib (V=0) 39 0.106432D+01 0.027070 0.062332 Vib (V=0) 40 0.106001D+01 0.025311 0.058281 Vib (V=0) 41 0.105752D+01 0.024287 0.055922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272497D+08 7.435362 17.120554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 0.000000034 -0.000000058 2 9 -0.000001339 0.000000442 0.000000616 3 9 -0.000000032 -0.000000050 -0.000000088 4 8 -0.000000665 -0.000000019 -0.000000141 5 1 -0.000000810 0.000000049 0.000000067 6 7 -0.000001502 -0.000000341 -0.000000786 7 7 -0.000000952 -0.000000371 -0.000000638 8 7 -0.000000909 -0.000000341 -0.000000596 9 7 0.000000487 0.000000168 -0.000000032 10 7 0.000002410 0.000000254 0.000000598 11 6 -0.000001336 -0.000000475 -0.000000744 12 6 -0.000001202 -0.000000350 -0.000000711 13 6 -0.000000554 -0.000000346 -0.000000551 14 6 -0.000000403 -0.000000011 -0.000000193 15 6 -0.000000582 0.000000030 0.000000066 16 6 -0.000000910 0.000000146 0.000000249 17 6 -0.000001030 0.000000472 0.000000398 18 6 -0.000000704 0.000000508 0.000000575 19 6 -0.000000600 -0.000000275 0.000000161 20 6 -0.000000580 0.000000190 -0.000000108 21 6 -0.000000053 -0.000000076 -0.000000157 22 6 0.000000087 -0.000000099 0.000000028 23 6 0.000000286 -0.000000041 0.000000043 24 6 0.000000554 -0.000000027 0.000000186 25 6 0.000000959 0.000000147 0.000000223 26 6 0.000001066 0.000000069 0.000000378 27 6 0.000001431 0.000000384 0.000000406 28 6 0.000001688 0.000000167 0.000000525 29 6 0.000001561 0.000000028 0.000000528 30 6 0.000001207 0.000000194 0.000000284 31 6 0.000002204 0.000000086 0.000000133 32 1 -0.000001506 -0.000000419 -0.000000761 33 1 -0.000001213 -0.000000385 -0.000000651 34 1 -0.000001100 0.000000183 0.000000227 35 1 -0.000000888 0.000000389 0.000000645 36 1 0.000000123 -0.000000030 -0.000000071 37 1 0.000000269 0.000000009 0.000000141 38 1 0.000000903 0.000000051 0.000000180 39 1 0.000001568 0.000000166 0.000000312 40 1 0.000001809 0.000000153 0.000000371 41 1 0.000001135 0.000000101 0.000000217 42 1 -0.000000321 -0.000000354 -0.000000593 43 1 -0.000000417 -0.000000408 -0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000346 RMS 0.000000049 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 --- 0.00046 0.00298 0.00329 0.00515 0.00652 Eigenvalues --- 0.00831 0.01065 0.01280 0.01531 0.01563 Eigenvalues --- 0.01640 0.01710 0.01746 0.01838 0.01855 Eigenvalues --- 0.02068 0.02127 0.02293 0.02331 0.02357 Eigenvalues --- 0.02443 0.02620 0.02648 0.02723 0.02734 Eigenvalues --- 0.02789 0.02851 0.03113 0.03327 0.03560 Eigenvalues --- 0.03745 0.04241 0.04310 0.04770 0.05145 Eigenvalues --- 0.05642 0.05877 0.06330 0.06555 0.07041 Eigenvalues --- 0.07350 0.08053 0.08276 0.09910 0.10698 Eigenvalues --- 0.10737 0.11103 0.11285 0.11390 0.11685 Eigenvalues --- 0.11838 0.11933 0.11988 0.12198 0.12743 Eigenvalues --- 0.14105 0.14992 0.15456 0.15784 0.16184 Eigenvalues --- 0.17710 0.17839 0.18091 0.18194 0.18997 Eigenvalues --- 0.19346 0.19528 0.19871 0.20602 0.21431 Eigenvalues --- 0.22450 0.23450 0.23768 0.24493 0.25787 Eigenvalues --- 0.26816 0.27604 0.27947 0.28129 0.29851 Eigenvalues --- 0.30743 0.31774 0.31822 0.34636 0.34733 Eigenvalues --- 0.35130 0.35411 0.36027 0.36401 0.36754 Eigenvalues --- 0.36867 0.36953 0.37298 0.37381 0.37394 Eigenvalues --- 0.37746 0.37858 0.37916 0.38326 0.38387 Eigenvalues --- 0.39665 0.40066 0.40262 0.41188 0.43206 Eigenvalues --- 0.43264 0.43399 0.44149 0.44693 0.46563 Eigenvalues --- 0.47346 0.47604 0.48138 0.48990 0.50225 Eigenvalues --- 0.52475 0.52630 0.53035 0.53377 0.53689 Eigenvalues --- 0.56280 0.62347 1.25972 Angle between quadratic step and forces= 84.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34980 -0.00000 0.00000 0.00000 0.00000 3.34980 R2 3.18283 0.00000 0.00000 0.00000 0.00000 3.18283 R3 2.54781 -0.00000 0.00000 -0.00000 -0.00000 2.54781 R4 2.59634 0.00000 0.00000 0.00000 0.00000 2.59634 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.66125 -0.00000 0.00000 0.00000 0.00000 2.66125 R7 2.56889 -0.00000 0.00000 -0.00000 -0.00000 2.56889 R8 2.49610 0.00000 0.00000 0.00000 0.00000 2.49610 R9 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R10 2.49608 0.00000 0.00000 0.00000 0.00000 2.49608 R11 2.54551 0.00000 0.00000 0.00000 0.00000 2.54551 R12 2.72463 -0.00000 0.00000 0.00000 0.00000 2.72463 R13 2.53684 0.00000 0.00000 0.00000 0.00000 2.53684 R14 2.52839 0.00000 0.00000 0.00000 0.00000 2.52839 R15 2.19732 0.00000 0.00000 0.00000 0.00000 2.19732 R16 2.04431 -0.00000 0.00000 -0.00000 -0.00000 2.04431 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92945 -0.00000 0.00000 -0.00000 -0.00000 2.92945 R19 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R20 2.06480 0.00000 0.00000 0.00000 0.00000 2.06480 R21 2.95656 -0.00000 0.00000 -0.00000 -0.00000 2.95656 R22 2.79433 -0.00000 0.00000 0.00000 0.00000 2.79433 R23 2.64313 0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R25 2.62176 0.00000 0.00000 0.00000 0.00000 2.62176 R26 2.04756 0.00000 0.00000 -0.00000 -0.00000 2.04756 R27 2.63907 -0.00000 0.00000 -0.00000 -0.00000 2.63906 R28 2.61638 -0.00000 0.00000 -0.00000 -0.00000 2.61638 R29 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R32 2.05069 0.00000 0.00000 0.00000 0.00000 2.05069 R33 2.65612 0.00000 0.00000 -0.00000 -0.00000 2.65612 R34 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 R35 2.78042 0.00000 0.00000 0.00000 0.00000 2.78042 R36 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R37 2.65039 0.00000 0.00000 -0.00000 -0.00000 2.65039 R38 2.61948 -0.00000 0.00000 -0.00000 -0.00000 2.61948 R39 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R40 2.64874 -0.00000 0.00000 -0.00000 -0.00000 2.64874 R41 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R42 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R43 2.70213 -0.00000 0.00000 -0.00000 -0.00000 2.70213 R44 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R45 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R46 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55404 0.00000 0.00000 0.00000 0.00000 1.55404 A2 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A3 1.78760 -0.00000 0.00000 0.00000 0.00000 1.78760 A4 1.78560 0.00000 0.00000 0.00000 0.00000 1.78560 A5 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A6 2.11293 -0.00000 0.00000 -0.00000 -0.00000 2.11293 A7 2.25423 0.00000 0.00000 0.00000 0.00000 2.25423 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01055 0.00000 0.00000 0.00000 0.00000 2.01055 A10 2.15137 -0.00000 0.00000 0.00000 0.00000 2.15137 A11 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A12 1.92550 0.00000 0.00000 -0.00000 -0.00000 1.92550 A13 2.21606 -0.00000 0.00000 0.00000 0.00000 2.21606 A14 2.14162 -0.00000 0.00000 -0.00000 -0.00000 2.14162 A15 1.95829 0.00000 0.00000 0.00000 0.00000 1.95829 A16 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A17 1.90764 0.00000 0.00000 0.00000 0.00000 1.90765 A18 1.92137 0.00000 0.00000 -0.00000 -0.00000 1.92137 A19 1.88442 -0.00000 0.00000 0.00000 0.00000 1.88442 A20 1.91347 -0.00000 0.00000 -0.00000 -0.00000 1.91347 A21 1.83597 -0.00000 0.00000 -0.00000 -0.00000 1.83597 A22 1.95508 -0.00000 0.00000 -0.00000 -0.00000 1.95508 A23 1.95694 -0.00000 0.00000 -0.00000 -0.00000 1.95694 A24 1.93367 0.00000 0.00000 -0.00000 -0.00000 1.93367 A25 1.93345 0.00000 0.00000 -0.00000 -0.00000 1.93345 A26 1.85071 -0.00000 0.00000 0.00000 0.00000 1.85071 A27 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A28 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A29 2.06009 -0.00000 0.00000 -0.00000 -0.00000 2.06009 A30 2.07448 -0.00000 0.00000 0.00000 0.00000 2.07448 A31 2.13680 0.00000 0.00000 -0.00000 -0.00000 2.13680 A32 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 A33 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A34 2.08980 -0.00000 0.00000 0.00000 0.00000 2.08981 A35 2.12824 0.00000 0.00000 0.00000 0.00000 2.12824 A36 2.07548 -0.00000 0.00000 -0.00000 -0.00000 2.07548 A37 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 A38 2.14328 0.00000 0.00000 0.00000 0.00000 2.14328 A39 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A40 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 A41 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A42 2.14683 -0.00000 0.00000 -0.00000 -0.00000 2.14683 A43 2.23023 0.00000 0.00000 -0.00000 -0.00000 2.23023 A44 2.04154 -0.00000 0.00000 0.00000 0.00000 2.04154 A45 2.01140 -0.00000 0.00000 -0.00000 -0.00000 2.01140 A46 1.96679 0.00000 0.00000 0.00000 0.00000 1.96679 A47 2.19068 0.00000 0.00000 -0.00000 -0.00000 2.19068 A48 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A49 1.95016 -0.00000 0.00000 -0.00000 -0.00000 1.95016 A50 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A51 2.23457 0.00000 0.00000 -0.00000 -0.00000 2.23457 A52 1.99569 -0.00000 0.00000 0.00000 0.00000 1.99570 A53 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.18802 0.00000 0.00000 -0.00000 -0.00000 2.18802 A55 2.12261 0.00000 0.00000 -0.00000 -0.00000 2.12261 A56 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A57 2.08024 -0.00000 0.00000 0.00000 0.00000 2.08024 A58 2.10510 -0.00000 0.00000 -0.00000 -0.00000 2.10510 A59 2.10932 -0.00000 0.00000 -0.00000 -0.00000 2.10932 A60 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A61 2.08942 0.00000 0.00000 0.00000 0.00000 2.08942 A62 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09901 A63 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A64 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A65 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A66 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09385 A67 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A68 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A69 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A70 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A71 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D1 -0.00663 -0.00000 0.00000 -0.00000 -0.00000 -0.00663 D2 3.08106 -0.00000 0.00000 -0.00000 -0.00000 3.08106 D3 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D4 3.13639 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D5 -2.88431 0.00000 0.00000 -0.00000 -0.00000 -2.88431 D6 -0.78231 0.00000 0.00000 -0.00000 -0.00000 -0.78231 D7 1.29611 -0.00000 0.00000 -0.00000 -0.00000 1.29611 D8 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D9 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D10 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D11 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D12 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D13 -3.11417 -0.00000 0.00000 -0.00000 -0.00000 -3.11417 D14 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D15 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D16 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00548 D17 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D18 3.11262 -0.00000 0.00000 0.00000 0.00000 3.11262 D19 -0.03062 0.00000 0.00000 0.00000 0.00000 -0.03062 D20 1.78203 0.00000 0.00000 0.00000 0.00000 1.78203 D21 -0.33439 0.00000 0.00000 0.00001 0.00001 -0.33439 D22 -2.41141 0.00000 0.00000 0.00001 0.00001 -2.41140 D23 -1.32171 0.00000 0.00000 0.00000 0.00000 -1.32171 D24 2.84505 0.00000 0.00000 0.00000 0.00000 2.84506 D25 0.76804 0.00000 0.00000 0.00000 0.00000 0.76805 D26 0.01004 0.00000 0.00000 0.00000 0.00000 0.01004 D27 -3.07997 0.00000 0.00000 0.00000 0.00000 -3.07996 D28 -0.00900 0.00000 0.00000 -0.00000 -0.00000 -0.00900 D29 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D30 1.14070 0.00000 0.00000 0.00000 0.00000 1.14070 D31 -0.97535 0.00000 0.00000 0.00000 0.00000 -0.97535 D32 -3.02430 0.00000 0.00000 0.00000 0.00000 -3.02430 D33 -3.05084 0.00000 0.00000 0.00000 0.00000 -3.05084 D34 1.11629 0.00000 0.00000 0.00000 0.00000 1.11629 D35 -0.93266 0.00000 0.00000 -0.00000 -0.00000 -0.93266 D36 -0.96255 0.00000 0.00000 0.00000 0.00000 -0.96255 D37 -3.07861 0.00000 0.00000 0.00000 0.00000 -3.07860 D38 1.15563 -0.00000 0.00000 -0.00000 -0.00000 1.15563 D39 -0.04266 -0.00000 0.00000 -0.00000 -0.00000 -0.04266 D40 -3.12978 0.00000 0.00000 -0.00000 -0.00000 -3.12978 D41 2.00155 -0.00000 0.00000 -0.00000 -0.00000 2.00155 D42 -1.08557 -0.00000 0.00000 -0.00000 -0.00000 -1.08557 D43 -2.18264 0.00000 0.00000 -0.00000 -0.00000 -2.18265 D44 1.01342 0.00000 0.00000 -0.00000 -0.00000 1.01342 D45 0.11028 0.00000 0.00000 0.00000 0.00000 0.11029 D46 -3.02629 0.00000 0.00000 0.00000 0.00000 -3.02629 D47 -1.93497 0.00000 0.00000 0.00001 0.00001 -1.93496 D48 1.21165 0.00000 0.00000 0.00000 0.00000 1.21165 D49 2.24909 0.00000 0.00000 0.00001 0.00001 2.24909 D50 -0.88749 0.00000 0.00000 0.00000 0.00000 -0.88749 D51 -3.11102 0.00000 0.00000 0.00000 0.00000 -3.11102 D52 -0.02790 0.00000 0.00000 0.00000 0.00000 -0.02790 D53 -0.02176 0.00000 0.00000 -0.00000 -0.00000 -0.02176 D54 3.06136 0.00000 0.00000 0.00000 0.00000 3.06136 D55 0.05414 0.00000 0.00000 -0.00000 -0.00000 0.05414 D56 -3.12586 -0.00000 0.00000 -0.00000 -0.00000 -3.12586 D57 -3.03395 0.00000 0.00000 0.00000 0.00000 -3.03395 D58 0.06923 -0.00000 0.00000 -0.00000 -0.00000 0.06923 D59 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D60 -0.05358 -0.00000 0.00000 0.00000 0.00000 -0.05358 D61 0.05399 0.00000 0.00000 -0.00000 -0.00000 0.05399 D62 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D63 -3.10966 -0.00000 0.00000 0.00000 0.00000 -3.10966 D64 0.08507 -0.00000 0.00000 -0.00000 -0.00000 0.08507 D65 0.08401 0.00000 0.00000 -0.00000 -0.00000 0.08401 D66 -3.00444 0.00000 0.00000 -0.00000 -0.00000 -3.00444 D67 -0.03692 -0.00000 0.00000 -0.00000 -0.00000 -0.03692 D68 3.04896 -0.00000 0.00000 0.00000 0.00000 3.04896 D69 3.06295 -0.00000 0.00000 -0.00000 -0.00000 3.06295 D70 -0.03941 0.00000 0.00000 0.00000 0.00000 -0.03941 D71 0.07826 0.00000 0.00000 -0.00000 -0.00000 0.07826 D72 -3.12181 0.00000 0.00000 -0.00000 -0.00000 -3.12181 D73 -3.06828 0.00000 0.00000 -0.00000 -0.00000 -3.06828 D74 0.01484 0.00000 0.00000 -0.00000 -0.00000 0.01483 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 3.13543 -0.00000 0.00000 -0.00000 -0.00000 3.13543 D77 -3.13033 0.00000 0.00000 0.00001 0.00001 -3.13033 D78 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D79 -3.08537 0.00000 0.00000 0.00005 0.00005 -3.08532 D80 0.05654 0.00000 0.00000 0.00005 0.00005 0.05659 D81 0.06679 0.00000 0.00000 0.00005 0.00005 0.06684 D82 -3.07449 0.00000 0.00000 0.00005 0.00005 -3.07444 D83 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D86 -3.13437 0.00000 0.00000 0.00001 0.00001 -3.13436 D87 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D88 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D89 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 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 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14089 D93 3.13604 0.00000 0.00000 -0.00000 -0.00000 3.13604 D94 -0.00402 -0.00000 0.00000 -0.00000 -0.00000 -0.00403 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D97 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D98 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D103 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D104 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.749505D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7726 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6843 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3482 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3739 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4083 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3209 -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) 1.347 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4418 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3424 -DE/DX = 0.0 ! ! R14 R(9,24) 1.338 -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) 1.5502 -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) 1.5645 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4787 -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) 1.3874 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3965 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3845 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0901 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3817 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4056 -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) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3862 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -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) 89.0398 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2527 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.422 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3073 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7509 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.062 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1581 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1879 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1961 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2643 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5381 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3228 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9711 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7061 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2017 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6331 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0864 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.969 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6335 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1933 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0177 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1247 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7909 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.7783 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.0382 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8975 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9973 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0344 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.8588 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4296 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6291 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2586 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.737 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9393 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.9163 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.2086 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.8009 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.0271 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3567 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6028 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.0043 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7829 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9716 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.245 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6887 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5165 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7212 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7359 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2314 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0314 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3449 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2881 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3645 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6165 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1945 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.189 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6132 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8553 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.531 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7152 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2642 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0206 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1423 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8891 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9686 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6645 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9915 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3439 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6757 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1391 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.1852 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0092 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9852 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3796 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5315 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0886 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7015 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2588 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.8232 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2618 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1246 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6928 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.257 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8425 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2157 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4289 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0553 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.521 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3138 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7807 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3399 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7546 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1029 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.159 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1632 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.7281 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.0099 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0057 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5755 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4689 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5159 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9738 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3575 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.8835 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.2798 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.8004 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.9586 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.4377 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.15 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.391 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2127 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.4441 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.323 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6802 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.1987 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0564 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.0647 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.3189 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3936 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -110.865 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.4224 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.8634 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.8491 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.2483 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5984 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.247 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4029 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.1019 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0987 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.8327 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.9667 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8719 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0698 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.0932 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8485 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1707 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.874 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8134 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.1419 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1153 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.6926 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4939 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.2582 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.4839 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.8668 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7994 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.85 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2208 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6468 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3546 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.0714 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.776 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2422 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8297 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1522 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8449 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4326 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1369 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5856 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8588 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0702 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1235 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9475 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.047 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9596 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6819 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2307 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.058 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.968 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8548 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1192 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0713 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9674 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9547 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0066 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0203 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9486 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9409 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0127 -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 0.522147D+01 0.132717D+02 0.442695D+02 x 0.217704D+00 0.553347D+00 0.184577D+01 y -0.415240D+01 -0.105543D+02 -0.352055D+02 z 0.315816D+01 0.802724D+01 0.267760D+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 0.632980D+03 0.937979D+02 0.104364D+03 aniso 0.967022D+03 0.143298D+03 0.159440D+03 xx 0.227008D+03 0.336391D+02 0.374285D+02 yx -0.671353D+02 -0.994842D+01 -0.110691D+02 yy 0.525642D+03 0.778920D+02 0.866666D+02 zx 0.231897D+02 0.343636D+01 0.382346D+01 zy -0.294541D+03 -0.436465D+02 -0.485633D+02 zz 0.114629D+04 0.169863D+03 0.188998D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.73663277 17.82038454 0.95449258 9 -0.47657467 10.65651861 -9.54261355 9 5.56353527 18.98086076 -9.54077670 8 4.94870893 14.46409403 -2.93781763 1 3.15882041 14.12712978 -2.78850881 7 9.90584318 9.63219457 -6.83758951 7 9.40404412 13.31271399 -8.95682307 7 8.96853983 13.64503072 -6.46052039 7 3.14810454 22.06485091 -1.46431270 7 -1.06602621 34.44971362 4.48162060 6 9.95810876 10.88208686 -9.08130133 6 9.26847008 11.43513385 -5.23332726 6 8.22378496 16.07332272 -5.47444716 6 5.35235348 16.20528218 -4.90951350 6 3.77668855 15.53524116 -7.31982239 6 2.28056165 13.35655520 -7.35216899 6 0.95451532 12.76442258 -9.53496658 6 0.97679379 14.33919337 -11.65257497 6 2.51320498 16.45690021 -11.63819933 6 3.89986603 16.98769675 -9.51898208 6 4.60127058 18.79957920 -4.19273696 6 3.82113484 19.64959480 -1.85050818 6 2.80944541 20.41190165 2.55285682 6 2.59354745 22.52572639 0.95907837 6 1.81179796 25.07120840 1.75915070 6 1.34025204 25.64394640 4.30209206 6 0.59966476 28.05434746 5.01142569 6 0.32125533 29.93759970 3.16977996 6 0.79218015 29.38618000 0.62067180 6 1.53079472 26.97110152 -0.06731857 6 -0.44362082 32.42611486 3.89349839 1 10.42905315 9.98219078 -10.85545302 1 9.00839905 11.24891669 -3.21715576 1 2.19601399 12.05902926 -5.77047121 1 -0.29453806 13.89343907 -13.21091228 1 4.65270461 20.22370168 -5.66738058 1 2.44765736 20.30733035 4.56199928 1 1.55393920 24.21746975 5.75785369 1 0.23888051 28.48596486 6.98182946 1 0.57629293 30.84712999 -0.80035783 1 1.89744423 26.52689818 -2.03333585 1 8.73510664 17.49492831 -6.86848615 1 9.23700526 16.43406638 -3.71187569 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.522147D+01 0.132717D+02 0.442695D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.522147D+01 0.132717D+02 0.442695D+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 0.632980D+03 0.937979D+02 0.104364D+03 aniso 0.967022D+03 0.143298D+03 0.159440D+03 xx 0.224538D+03 0.332731D+02 0.370213D+02 yx -0.464024D+02 -0.687613D+01 -0.765073D+01 yy 0.633255D+03 0.938386D+02 0.104410D+03 zx 0.257083D+02 0.380957D+01 0.423872D+01 zy 0.377073D+03 0.558764D+02 0.621709D+02 zz 0.104115D+04 0.154282D+03 0.171662D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\25-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1910924781,5.3531204486, 7.7224206401\F,-0.3459523537,7.4275295432,1.4408193112\F,2.9379262467, 10.1619200666,4.8112785757\O,2.709227927,5.9282107016,5.0374453578\H,1 .762695862,5.7377631984,4.9829206022\N,5.190718287,6.0742457746,1.6464 716536\N,4.9189475763,8.1407231908,2.5281194135\N,4.7474486261,7.19199 58127,3.4765633395\N,1.8730325432,7.7255430931,8.7474247488\N,-0.08797 96532,9.1483343012,15.9554329645\C,5.1825073773,7.419806331,1.45317131 51\C,4.9089078068,5.9702510855,2.9327388805\C,4.4020734368,7.547493632 7,4.8305048565\C,2.8981303997,7.320669971,5.1302082238\C,2.0047221679, 8.1029317319,4.1115368054\C,1.1893297902,7.4016105639,3.2173359335\C,0 .4337424182,8.1158383936,2.2987623477\C,0.4160144459,9.5121723111,2.28 32040615\C,1.2516380603,10.2019442385,3.1451023233\C,2.0371932137,9.49 54687999,4.0161764274\C,2.545283541,7.8426548873,6.4679561296\C,2.1938 717339,7.1209940819,7.5925531906\C,1.7645765788,5.5012896396,9.3450520 114\C,1.6383986837,6.8474187239,9.7292601726\C,1.2706454314,7.31836285 62,11.0738021516\C,1.0837523178,6.4267033707,12.1391454279\C,0.7342786 947,6.8929706531,13.3968904978\C,0.5670672807,8.2687953885,13.60611159 91\C,0.7537290928,9.1698787817,12.547779623\C,1.1025796987,8.693108267 8,11.2949409675\C,0.2059258812,8.7537901399,14.9018694757\H,5.38246779 02,7.8830287925,0.4962280575\H,4.8138809853,5.0592323495,3.5054227249\ H,1.1653491541,6.3190194511,3.1794134376\H,-0.2952724905,10.0111413119 ,1.6248933919\H,2.5555062745,8.9204243529,6.5941495045\H,1.6165192961, 4.6182958584,9.9520893825\H,1.2132313684,5.3590238064,12.0000683335\H, 0.5917595801,6.1982143714,14.2171512694\H,0.6242302958,10.2339715748,1 2.7125292883\H,1.2481583865,9.3820471338,10.4706582142\H,4.6571455172, 8.5955632387,4.9712912906\H,4.9804982514,6.932496778,5.5241040767\\Ver sion=ES64L-G16RevA.03\HF=-1753.5464222\RMSD=6.940e-09\RMSF=6.867e-07\Z eroPoint=0.3054698\Thermal=0.3305021\Dipole=0.2177036,-4.1524002,3.158 1593\DipoleDeriv=0.1800788,0.2427895,-0.26744,0.0969219,-0.0076974,-0. 4242457,0.1197409,-0.9837817,1.3961759,-0.7588158,-0.1053266,-1.164361 4,-0.6100613,-0.0603382,-1.4999693,-0.7016467,0.0035986,-1.6427024,-0. 6663115,-0.819279,0.413011,-0.2966034,-0.8472662,0.2702622,-0.3078167, -0.8781179,0.4358414,-0.4889546,-0.1575147,0.2563826,-0.0327155,-0.824 9491,-0.367008,0.1306681,-0.3096238,-0.3064732,0.1846179,0.0305717,0.0 175224,0.0192783,0.3525899,0.0955893,0.0078136,0.1274791,0.2030115,-0. 426356,0.040313,0.1116053,-0.05255,-0.5651817,0.0420009,0.3176022,-0.0 975618,-0.9190696,-0.2786984,-0.0089182,0.0217762,0.1935315,-0.6496183 ,-0.3653244,-0.1338927,0.0387942,-0.0175304,-0.3412042,0.1199337,0.089 7481,0.1166558,-0.0798255,-0.1280523,0.3707054,-0.2898694,-0.7650851,- 0.2562612,0.2423379,-0.2286052,0.0138669,-0.3245715,-1.1149756,0.11566 38,-1.0597779,0.9464636,-0.4391907,0.023765,0.1663228,0.0400768,-0.413 5064,-0.2309049,0.1068646,-0.0957941,-0.9985689,0.0308,0.0094957,-0.05 35465,0.140219,0.5043232,-0.2180056,0.0101242,-0.1580344,0.3396648,0.1 765284,-0.050482,-0.1808009,-0.3099584,0.4104153,0.4246933,-0.3015866, 0.2191578,0.7172911,0.6819583,-0.277014,-0.2031275,0.0650217,0.0708379 ,0.1553134,-0.3648625,0.0665653,0.9923556,0.1357158,0.5260573,-1.11698 81,-0.195645,0.9580127,-0.0553024,0.0809133,0.5437189,-1.0951942,0.096 1597,-0.6054234,1.6632377,0.0424522,-0.0189392,0.0092009,0.1811862,-0. 5180297,1.1997754,-0.2344013,-0.113101,-0.092918,0.0103885,0.089191,-0 .1692971,-0.0696991,0.0020148,-0.7070232,0.6427751,0.4818706,0.4724884 ,0.6641993,0.0977611,1.6288507,0.743893,0.1346755,1.6392187,0.0653255, -0.1580574,0.3211235,-0.6386599,1.3717308,-2.7709218,0.2039062,-0.4057 375,0.6071522,-0.3519994,-0.6356789,0.7674396,0.9188903,-3.2387821,5.0 770371,0.1588938,-0.5408097,0.5538994,0.5580972,1.7384268,-1.6987342,- 0.0839128,1.8633613,-2.4795141,0.0925275,1.742292,-2.1104422,-0.102471 ,0.1229479,-0.1297168,-0.0020649,0.2526601,-0.7627741,-0.3262274,-0.59 72046,1.9828176,-0.018917,-0.1441195,0.4589191,-0.2552015,0.7783146,0. 3986799,0.2064881,0.4529941,-1.2823494,-0.0673779,-0.4747048,0.6969768 ,0.0087086,0.7972587,-1.7082011,-0.2997748,1.7349463,-2.8708435,0.1919 559,-0.0113782,-0.3276333,0.0377646,-1.6090903,4.0666616,-0.2038777,0. 29083,0.8238956,0.0369555,0.0011699,-0.0870745,0.0246725,0.1410846,-0. 0178189,0.0044879,-0.0010621,0.3961533,-0.1342973,-0.0744197,0.1083331 ,-0.0163001,0.1456941,-0.2063704,0.0096231,0.208285,-0.5591793,-0.0829 683,0.042879,-0.0986552,-0.0220563,-0.0402195,0.1696423,-0.0407227,-0. 2035828,0.2909903,0.0149457,0.0117396,0.1782362,0.0366346,0.2060945,-0 .4153909,0.0870116,-0.1066901,-0.5345412,-0.0834403,-0.0813204,-0.0236 859,-0.0065402,0.0818038,0.0119766,-0.0463048,0.2542347,-0.0169116,-0. 1310761,0.0654172,0.0469912,0.0268683,-0.2459119,-0.0723389,0.0114847, -0.2214976,-0.2866413,0.2635038,-0.047329,-0.2643914,-0.0686271,0.1597 62,0.3885851,-0.1797345,0.2100283,1.1324253,0.1539261,-0.0170654,0.031 3661,-0.0068319,0.0681002,0.0561439,0.044919,0.05166,0.0048681,0.18743 98,-0.0137062,0.0033072,-0.0185247,0.1008601,0.0482564,0.0042871,0.041 0631,0.0862301,0.1804163,0.0149351,0.0156185,-0.0286662,0.0164069,-0.0 986351,-0.0275286,0.010482,0.1640641,0.04141,0.0542938,-0.0853463,0.06 89443,0.0586188,0.1216552,-0.1988758,0.223894,-0.3637914,0.1521443,-0. 0239289,-0.0002499,0.0588209,0.0129503,0.0920181,0.0257698,0.0113943,0 .0863956,0.1932354,-0.0386749,0.0566003,-0.0127453,0.2150178,-0.070688 1,0.0189274,0.0432329,0.1486709,0.1394794,0.0429519,-0.0099049,0.02657 17,-0.0511286,-0.0503935,0.0183803,-0.0997925,0.202486,0.1485025,-0.01 03954,0.0382894,-0.008565,0.0621076,0.069641,0.0280088,0.0784731,-0.02 67908,0.147453,0.0213924,0.0290276,0.0231662,-0.0128378,-0.0659552,0.0 159795,-0.0211646,0.0616155,0.1460564,-0.0061753,-0.0158899,-0.0067165 ,0.0700385,0.136483,0.0138671,0.055159,0.127524,0.1374604,0.0044057,0. 0109247,-0.0404485,0.0383107,-0.0273577,0.0487665,0.0284023,0.0279119, -0.0242001,0.0363192,0.0738217,0.0797409,0.0665574,0.056754,0.0240469, 0.014757,-0.0637603\Polar=227.0077119,-67.1352591,525.6415554,23.18969 15,-294.5412313,1146.2904874\Quadrupole=32.4252162,-80.8619912,48.4367 75,-6.4455469,31.5029424,-21.96012\PG=C01 [X(C21H13F2N5O1S1)]\NImag=0\ \0.06380993,-0.01498854,0.26582686,-0.07458140,0.04192007,0.33132721,- 0.00024512,-0.00027673,0.00117456,0.15636538,-0.00048178,-0.00005686,0 .00181094,0.09941296,0.15135421,-0.00036227,-0.00029599,0.00163256,0.1 4834404,0.10804951,0.18798060,0.00042240,-0.00027002,-0.00192163,-0.00 400015,-0.00224583,-0.00148240,0.16158303,0.00022451,0.00019613,-0.001 11660,-0.00170316,-0.00092497,-0.00164644,0.08918084,0.14349333,0.0006 8569,0.00033222,-0.00252427,-0.00098216,-0.00071780,-0.00214100,0.1217 9905,0.06962265,0.13337143,-0.00256590,0.00031008,-0.00048847,-0.00025 890,0.00002385,0.00004428,0.00064446,-0.00010844,-0.00003411,0.6100968 0,-0.00009621,-0.00211143,0.00203052,0.00057525,0.00058590,0.00070824, 0.00017731,0.00013171,0.00033437,0.11387516,0.38374764,0.00232505,0.00 050905,-0.00429714,-0.00004203,0.00055894,0.00019540,-0.00060477,-0.00 044172,-0.00043253,0.03368463,0.03326860,0.07614983,-0.00007040,-0.000 16835,-0.00158752,0.00001791,-0.00014704,-0.00007556,0.00003820,-0.000 03972,0.00003340,-0.49839292,-0.10453403,-0.02894147,0.50116939,0.0005 1556,0.00114182,-0.00052976,-0.00051237,-0.00023601,-0.00050793,0.0004 2271,0.00037661,0.00029337,-0.05262490,-0.05529841,-0.00592388,0.09947 937,0.07406321,-0.00235426,0.00055392,-0.00392723,0.00017229,-0.000249 12,0.00012891,0.00003417,-0.00007210,0.00014014,-0.02688142,-0.0093210 5,-0.00218223,0.03129967,0.00858636,0.01222742,-0.00000185,0.00006260, -0.00010712,-0.00005599,-0.00005019,-0.00006202,-0.00006708,0.00013490 ,0.00006563,-0.00051295,-0.00002823,0.00021516,-0.00001912,0.00000057, 0.00011484,0.12834097,-0.00001735,0.00009990,-0.00001075,0.00000723,-0 .00006863,-0.00006104,0.00042178,0.00020768,0.00036227,0.00011457,0.00 036913,-0.00024130,-0.00001735,0.00010324,0.00008099,-0.01564994,0.507 00197,-0.00006268,-0.00042039,0.00036810,0.00036888,0.00045586,0.00050 437,0.00011190,-0.00042907,-0.00030290,0.00060804,0.00101315,0.0005028 0,0.00000907,-0.00000623,-0.00023386,-0.10679352,0.00088491,0.58356779 ,-0.00000211,0.00008211,-0.00016063,-0.00015311,-0.00011778,-0.0001457 1,-0.00021230,-0.00024287,-0.00030355,-0.00019979,0.00012067,0.0002683 8,0.00001845,0.00008262,0.00002231,0.03128748,0.02214231,0.00605470,0. 12891040,-0.00007283,-0.00028725,0.00029523,0.00031072,0.00027142,0.00 033944,0.00024687,-0.00009503,0.00005104,0.00008922,0.00046524,0.00021 962,-0.00006321,0.00005487,0.00003080,0.00221007,-0.08009849,0.0087770 8,-0.03329380,0.54354763,0.00002476,0.00024691,-0.00013999,-0.00012895 ,-0.00017139,-0.00021711,0.00051607,0.00039178,0.00025416,0.00063979,0 .00003457,-0.00061389,0.00014450,0.00000904,-0.00002215,0.00889827,-0. 08495816,0.00680082,-0.10006184,0.07328744,0.54036279,-0.00005022,0.00 040734,-0.00014602,-0.00031980,-0.00050402,-0.00048362,0.00075754,0.00 028844,0.00053237,0.00214889,0.00117641,-0.00000036,0.00031106,0.00034 669,-0.00031127,0.01647535,0.00186570,0.02621340,-0.07131202,-0.006127 31,0.02120934,0.18866175,0.00001076,-0.00015859,0.00005066,0.00002328, 0.00015297,0.00010859,0.00034333,-0.00036885,0.00016309,-0.00005224,0. 00056127,0.00054286,-0.00000443,-0.00001273,0.00002719,0.02010521,-0.0 1217058,-0.08401986,-0.01878535,-0.19720422,0.11107816,-0.04120078,0.6 7395580,-0.00008146,-0.00058300,0.00023548,0.00034187,0.00050291,0.000 48752,-0.00046380,-0.00009811,-0.00048883,-0.00249953,-0.00175549,0.00 067562,-0.00038266,-0.00016759,0.00060976,0.02432108,0.00611341,-0.086 62925,0.02160243,0.04935841,-0.16846531,-0.15513340,0.08098179,0.78048 822,0.01077818,0.01067566,0.01232496,-0.00015152,-0.00027283,-0.000249 63,-0.00002407,0.00017487,0.00022305,0.00071873,0.00044430,0.00032275, -0.00023779,0.00025484,0.00019864,0.00002602,0.00011796,-0.00035269,0. 00011177,-0.00022763,0.00024995,0.00059387,-0.00016736,-0.00055486,0.1 2630860,0.00131603,-0.05699761,0.00219500,-0.00062305,-0.00119684,-0.0 0091683,0.00130509,0.00071111,0.00134094,0.00052060,-0.00022338,-0.000 55324,0.00008757,0.00011952,0.00003324,0.00000050,-0.00006248,0.000070 45,0.00005196,-0.00000688,-0.00006738,-0.00030733,0.00007730,0.0001638 0,-0.00039262,0.45550481,0.01337550,-0.04168688,-0.03111532,0.00129038 ,0.00164861,0.00169632,-0.00095698,-0.00121918,-0.00231036,-0.00068999 ,0.00209810,-0.00251830,0.00028942,-0.00057019,0.00152733,-0.00001571, -0.00004018,0.00024926,-0.00013850,0.00026048,-0.00028881,0.00036623,0 .00022468,0.00026483,-0.13263401,-0.03308410,0.59267539,-0.00000728,0. 00001827,0.00007404,0.00004364,0.00006691,0.00006017,-0.00005808,-0.00 004369,-0.00006445,-0.00002662,0.00003620,0.00000649,-0.00000464,-0.00 001551,-0.00000670,-0.00000240,-0.00000039,0.00001400,-0.00000480,0.00 001091,-0.00000619,-0.00000835,0.00000274,0.00001279,-0.00002228,0.000 17118,-0.00015503,0.09982745,0.00003356,-0.00004363,-0.00011420,-0.000 05537,-0.00008595,-0.00007706,0.00007789,0.00005853,0.00008531,0.00003 498,-0.00004290,-0.00000988,0.00000541,0.00001928,0.00000986,0.0000033 6,0.00000112,-0.00001818,0.00000663,-0.00001372,0.00000831,0.00001179, -0.00000367,-0.00001666,-0.00001185,-0.00024637,0.00013338,-0.10623429 ,0.16095076,0.00007877,-0.00006498,-0.00026329,-0.00015170,-0.00023474 ,-0.00021063,0.00020894,0.00015593,0.00022904,0.00009356,-0.00012271,- 0.00002322,0.00001436,0.00005409,0.00002434,0.00000937,0.00000186,-0.0 0005012,0.00001818,-0.00003906,0.00002295,0.00003262,-0.00001031,-0.00 004659,-0.00008119,-0.00062346,0.00048832,-0.28354659,0.38157305,1.036 98479,0.00000864,0.00003575,0.00000479,0.00000484,0.00000261,0.0000291 7,-0.00000615,0.00003832,0.00002928,0.00019718,-0.00001135,-0.00018609 ,0.00002831,0.00000112,-0.00003857,-0.08237364,0.00279784,0.00535330,- 0.09408281,0.03068728,0.05494472,0.00605556,-0.00494504,0.03179384,0.0 0003190,-0.00001316,-0.00003203,-0.00000040,0.00000051,0.00000136,0.19 415624,-0.00003547,-0.00023120,0.00012121,0.00013212,0.00021105,0.0002 1833,-0.00007088,-0.00023744,-0.00026375,-0.00024018,0.00054472,0.0007 3066,-0.00000393,0.00007834,-0.00005206,0.00172248,-0.29830911,0.03002 705,0.03815089,-0.19345371,-0.15169523,0.00225590,-0.01541140,-0.01619 043,-0.00023770,0.00007111,0.00017685,0.00000573,-0.00000797,-0.000021 12,0.00214633,0.65650308,0.00000426,-0.00014616,0.00007457,0.00006219, 0.00016455,0.00016651,-0.00033165,-0.00028952,-0.00032954,0.00003982,- 0.00006827,0.00017146,-0.00001908,-0.00002204,-0.00004030,0.00578599,0 .02407781,-0.10821050,0.05425115,-0.11954241,-0.30277574,0.02876039,0. 02869198,-0.12644807,-0.00012561,0.00007816,-0.00004934,0.00000168,-0. 00000244,-0.00000671,-0.15794120,-0.08809667,0.88023855,0.00000337,-0. 00003139,0.00016453,0.00010135,0.00005837,0.00010131,-0.00001246,-0.00 013671,-0.00009445,-0.00077550,0.00092156,0.00126564,-0.00001975,-0.00 001419,-0.00026431,-0.09385719,-0.00532799,0.06900264,0.01662593,0.007 78493,0.00777705,-0.07375325,0.02420293,0.01759299,0.00003094,-0.00003 347,0.00000232,0.00000361,-0.00000474,-0.00001298,0.01038167,-0.022118 14,0.01011237,0.17562705,0.00005344,0.00052378,-0.00042167,-0.00043633 ,-0.00048967,-0.00058166,-0.00005709,0.00055829,0.00036501,0.00022707, -0.00113796,-0.00007783,0.00023470,-0.00021707,-0.00006679,-0.00362525 ,-0.10833163,0.02158452,-0.00653477,-0.09818791,0.04529385,0.02813785, -0.30907480,-0.07591106,0.00044968,-0.00006067,-0.00045526,-0.00001593 ,0.00002060,0.00005762,-0.00658244,-0.03301688,0.03614788,0.00979753,0 .82966547,0.00001418,0.00037123,-0.00040251,-0.00028263,-0.00034862,-0 .00041743,0.00037879,0.00031653,0.00046294,0.00058413,-0.00042000,-0.0 0072122,-0.00001789,0.00028466,0.00036367,0.06810525,0.02911617,-0.391 47348,0.00984536,-0.01153880,-0.02789844,0.01857445,-0.07045014,-0.131 24229,0.00029557,-0.00004802,-0.00029140,-0.00001188,0.00001548,0.0000 4254,0.00760654,0.10952738,-0.04034351,-0.12639469,-0.16017109,0.74443 362,-0.00008575,-0.00163782,0.00062333,0.00063784,0.00099756,0.0008465 0,-0.00381001,0.00135819,-0.00164033,-0.01614981,-0.01318626,0.0011155 4,0.00025774,-0.00075011,0.00090706,0.00638802,0.00009347,-0.00143693, -0.00933110,-0.00227436,0.00249094,-0.06450753,0.00727971,0.02858806,- 0.00131729,0.00053731,0.00209135,0.00002586,-0.00003494,-0.00009698,0. 00454314,-0.00046098,0.00043762,-0.00630927,0.00488028,0.00261693,0.44 559311,-0.00006669,-0.00057918,-0.00028560,0.00015243,0.00049689,0.000 61793,-0.00076200,-0.00132012,-0.00211049,-0.04863071,-0.02614480,0.00 417671,-0.00222689,-0.00724022,0.00163701,0.00220164,-0.00707633,-0.00 345087,-0.00450805,0.01503822,0.02271796,0.01152034,-0.12273523,-0.039 59604,-0.00082310,0.00014736,0.00021137,0.00000504,-0.00000735,-0.0000 2004,-0.00219277,-0.00460376,0.00734446,0.00489480,0.00564219,-0.02891 815,-0.00769203,0.67385496,0.00048224,0.00071211,-0.00066715,-0.000301 01,-0.00015620,-0.00063897,-0.00102318,0.00097589,0.00101969,-0.001876 93,-0.00059640,0.00123816,-0.00071181,-0.00102281,0.00012196,-0.001557 96,-0.00192576,0.01065021,0.00351692,-0.00112340,-0.03398194,0.0364028 8,-0.02617845,-0.21604978,-0.00068246,0.00045876,-0.00317132,-0.000025 56,0.00003206,0.00008837,0.00023760,0.00758972,0.00021556,0.00220378,- 0.01419078,-0.01582665,0.05251088,-0.03167555,0.53697638,-0.00081114,- 0.00124823,0.00257349,-0.00103535,-0.00143212,-0.00231208,-0.00148648, 0.00181431,0.00533764,-0.09568782,0.00323041,-0.00133853,-0.00508833,- 0.04454996,-0.00362103,0.00015900,-0.00187197,0.00069511,-0.00130122,0 .00068895,-0.00349237,-0.01219562,0.00602695,0.02400440,0.00867908,-0. 00222607,0.00842721,0.00007690,-0.00009447,-0.00025671,-0.00015225,0.0 0154972,0.00049291,-0.00065821,-0.00278439,-0.00241816,-0.13444421,0.0 0298364,0.00903932,0.42097510,-0.00117790,-0.00106849,0.00439420,-0.00 187693,-0.00128854,-0.00295096,0.00124561,0.00414068,0.00162462,-0.038 60664,-0.22212670,-0.02048749,0.00095307,-0.01623190,-0.00058842,-0.00 090246,0.00051215,-0.00261629,-0.00027499,-0.00121791,0.00210121,0.010 73295,0.00011543,-0.00488884,-0.00184310,-0.00259598,-0.00090763,-0.00 003340,0.00003952,0.00011463,0.00060438,-0.00180561,-0.00080909,0.0012 0238,0.00221319,0.00032966,-0.02111309,-0.06887373,0.00469498,0.019848 65,0.49609960,0.00044275,-0.00373163,0.00234497,-0.00136088,0.00002904 ,-0.00010104,0.00187636,-0.00154958,-0.00362370,-0.00749470,-0.0176457 2,-0.06096311,0.00136584,-0.00191079,-0.00547504,-0.00000801,0.0025937 6,-0.00436925,0.00221425,-0.00206181,0.00276422,0.03656636,-0.00114588 ,-0.02277845,-0.00258378,0.00134557,0.01503361,0.00009852,-0.00012499, -0.00034379,0.00003377,-0.00348219,-0.00292273,0.00087353,0.00426169,0 .00384871,-0.00114216,-0.00608790,-0.05667131,-0.02260109,0.05336453,0 .44053542,0.00039499,0.00193508,-0.00320343,0.00517519,0.00112951,-0.0 0314159,-0.00991196,-0.03712727,-0.00993866,0.00276954,0.00084344,-0.0 0118536,0.00119051,-0.00150870,0.00277426,0.00016905,0.00066996,-0.001 19678,-0.00088621,-0.00009465,0.00107140,0.00289247,-0.00077176,-0.003 53574,0.00093561,0.00125940,-0.00655451,-0.00011939,0.00015441,0.00042 039,-0.00004490,-0.00104065,-0.00062081,0.00029853,0.00120033,0.001158 40,-0.02878126,0.01544716,-0.02230206,-0.07971579,0.01439770,-0.016471 55,0.35307306,0.00041392,-0.00307477,-0.00069316,0.00190352,-0.0048849 3,0.00667509,-0.00921950,-0.03127656,-0.01280726,0.01601709,-0.0398350 6,0.02257832,0.00207321,0.00060060,0.00012384,0.00004759,0.00020021,0. 00002737,0.00018953,0.00034633,-0.00027114,0.00008220,-0.00041375,0.00 103949,-0.00058141,0.00119076,0.00549294,0.00001858,-0.00002181,-0.000 06147,0.00004721,-0.00000461,-0.00013311,-0.00023225,-0.00020556,0.000 18298,0.00351938,-0.00062809,-0.00037825,0.00789411,-0.08020309,-0.014 16469,0.07027132,0.63972481,-0.00072369,-0.00021580,-0.00260250,-0.003 89150,0.00135284,0.00326040,-0.01130588,-0.03018975,0.00030522,0.00183 848,0.00274188,0.00047574,0.00080027,-0.00015745,0.00196756,-0.0001051 8,-0.00009295,-0.00053729,0.00043251,-0.00045811,0.00054995,0.00233122 ,-0.00103647,-0.00101595,0.00257565,0.00165922,-0.00230657,-0.00007833 ,0.00010229,0.00027746,-0.00002308,-0.00020034,0.00004292,0.00024033,0 .00067520,0.00062857,-0.00666491,0.00391880,0.00029083,-0.04626729,0.0 1554020,-0.06328721,0.21629917,0.04795128,0.36198995,0.00011306,0.0007 0468,0.00035376,-0.01888759,0.00742202,-0.02926560,0.00110103,0.001168 51,-0.00696981,-0.00209770,-0.00269639,-0.00243313,-0.00037386,0.00029 883,0.00072575,-0.00003963,0.00007391,-0.00007510,-0.00006375,0.000044 58,-0.00018140,-0.00043063,-0.00011407,-0.00002577,0.00018074,-0.00030 370,-0.00154226,0.00000374,-0.00000466,-0.00001255,0.00012869,-0.00002 711,-0.00012154,-0.00014003,0.00003116,0.00007645,-0.00068382,-0.00048 714,0.00040363,-0.00323629,-0.00407623,-0.01903306,-0.15370175,-0.0502 4808,-0.10335540,0.35818055,-0.00007442,0.00089454,0.00044967,-0.01774 323,0.01311800,-0.02160786,-0.00081671,-0.00506507,0.00054391,-0.00019 663,-0.00072279,0.00058954,0.00113459,0.00021742,0.00220591,0.00004664 ,-0.00002146,-0.00015397,0.00003087,-0.00031498,0.00017106,0.00001612, 0.00029627,0.00013180,-0.00011028,-0.00069986,-0.00095543,0.00000920,- 0.00001247,-0.00003335,-0.00003230,-0.00001695,0.00002426,-0.00021989, 0.00022690,0.00009279,0.00133146,-0.00102955,0.00161477,0.00980699,0.0 1219674,0.01094287,-0.08684633,-0.17362290,-0.09050311,0.00723341,0.75 834340,-0.00017150,-0.00032350,0.00077542,-0.02729854,0.00709630,-0.02 891658,-0.00423819,0.00361788,0.00036371,-0.00315301,-0.00357671,-0.00 265840,0.00008575,-0.00011997,0.00111101,-0.00003481,-0.00012990,-0.00 000494,0.00035110,-0.00020550,-0.00003090,-0.00006631,0.00027346,0.000 44433,-0.00010560,-0.00037760,0.00116115,0.00003007,-0.00003865,-0.000 10569,0.00008519,0.00013244,0.00024329,-0.00018177,0.00009397,-0.00004 567,0.00144284,-0.00120337,0.00008553,-0.01116223,0.00016163,-0.021533 68,-0.11169247,-0.05572784,-0.16775306,0.28566306,-0.00643914,0.444068 71,-0.00028525,-0.00043918,-0.00021879,-0.13828644,-0.07296313,-0.1077 6922,0.00282793,0.00164896,0.00351504,0.00234751,-0.00029156,0.0018943 7,-0.00087230,0.00142967,-0.00161998,-0.00001053,-0.00015912,0.0000141 1,0.00023243,-0.00021802,0.00006459,0.00013865,0.00005672,0.00005991,- 0.00006682,0.00009697,0.00127249,0.00000346,-0.00000538,-0.00001363,-0 .00003902,0.00011454,0.00023833,-0.00004634,0.00009517,0.00006881,0.00 066131,0.00102668,-0.00011126,-0.00242852,-0.00318380,0.00088909,-0.02 953635,-0.01279994,-0.03381215,-0.14128894,0.09139327,-0.10505343,0.37 390716,0.00085714,0.00073087,-0.00187299,-0.07046774,-0.13568422,-0.07 727799,-0.00148753,0.00002057,-0.00588177,0.00017139,-0.00069313,0.000 90692,0.00065729,-0.00010595,-0.00036167,0.00008619,0.00012922,-0.0006 7427,0.00012691,-0.00028124,0.00010767,0.00024780,-0.00011570,-0.00046 724,0.00052041,0.00112504,-0.00320144,-0.00007801,0.00010026,0.0002740 5,0.00005233,-0.00028794,-0.00037548,-0.00003820,0.00063834,0.00047863 ,-0.00145019,-0.00211481,0.00136399,0.00702372,-0.00017498,-0.00641971 ,0.01388967,0.05805927,0.02167764,0.04373032,-0.19006816,0.06382688,-0 .01242494,0.68178388,0.00042632,0.00082132,-0.00140578,-0.10859343,-0. 07848016,-0.15902815,0.00134041,0.00027989,0.00221149,0.00070579,-0.00 044838,0.00135221,0.00000322,0.00077346,-0.00075355,0.00008660,0.00008 993,-0.00037240,0.00009224,-0.00033171,0.00030224,0.00062695,-0.000051 09,-0.00047893,0.00035792,0.00060767,-0.00265263,-0.00005506,0.0000701 4,0.00019253,-0.00014396,-0.00017131,-0.00012060,-0.00026041,0.0005769 8,0.00037161,-0.00177542,0.00031194,-0.00103351,-0.00045616,-0.0017345 2,0.00324498,-0.02910393,-0.02502793,-0.03380927,-0.10455192,0.1150365 2,-0.18639777,0.27169594,-0.03040151,0.44848112,-0.00004574,-0.0005186 4,-0.00036961,-0.00332653,-0.03594042,-0.00913753,0.00558713,0.0029486 8,-0.00223425,0.00029018,0.00015420,-0.00091355,-0.00023227,-0.0000501 4,0.00043055,-0.00001555,-0.00005871,0.00009729,-0.00002643,-0.0000206 5,0.00000295,0.00016843,-0.00006046,-0.00012347,-0.00011851,0.00041622 ,0.00049564,-0.00000854,0.00001124,0.00003046,0.00003188,0.00003450,0. 00013276,0.00002426,-0.00011605,-0.00013535,0.00024992,0.00100995,-0.0 0109252,-0.00378382,-0.00105075,0.00391772,-0.00378585,-0.00940476,-0. 00975989,0.01671519,0.01271946,0.00961626,-0.08331016,0.05216378,-0.02 511219,0.41872808,-0.00133816,-0.00024455,0.00420560,-0.01067441,-0.02 785277,-0.01125231,0.00164507,-0.00105099,0.00953333,0.00158243,0.0004 3450,0.00338048,-0.00097396,0.00085185,-0.00184768,-0.00007486,-0.0003 2210,0.00081364,-0.00004188,0.00016218,-0.00020473,-0.00102349,0.00050 056,0.00109424,-0.00073703,-0.00295589,0.00472971,0.00016139,-0.000209 72,-0.00056842,-0.00005167,0.00047942,0.00052126,-0.00004715,-0.000729 70,-0.00054562,0.00267266,0.00145266,0.00000172,-0.00667660,-0.0036109 6,-0.00428767,-0.01355926,-0.04518174,-0.01784345,0.04348329,-0.031294 92,0.04700448,-0.00793758,-0.31235436,-0.00280393,-0.02598908,0.621125 06,0.00010667,-0.00011419,-0.00111060,-0.00826586,-0.03655486,-0.00214 045,-0.00443813,0.00250387,0.00289591,-0.00035083,0.00031978,-0.001442 07,-0.00009774,-0.00009866,0.00058311,-0.00001016,0.00010602,-0.000030 09,-0.00003421,0.00007183,0.00003532,0.00044550,-0.00025866,-0.0003299 5,0.00019112,0.00081565,-0.00112132,-0.00003872,0.00005020,0.00013594, -0.00003624,-0.00008294,-0.00010034,0.00010415,0.00003317,0.00006871,- 0.00047589,0.00020419,-0.00085498,-0.00029453,-0.00066217,0.00242570,- 0.00705023,-0.01592296,-0.00774248,0.00911900,0.01608950,0.01572440,-0 .02394925,0.04725765,-0.08335664,0.30309137,-0.00596138,0.42409279,0.0 0013284,-0.00031712,-0.00161724,0.00445583,0.00459211,-0.00190436,-0.0 3956153,0.00385319,-0.03752485,-0.00086026,-0.00005295,-0.00091371,0.0 0045897,-0.00033659,0.00030752,-0.00004605,0.00013610,-0.00015708,0.00 017223,0.00000716,0.00011877,0.00050386,0.00006978,-0.00044319,0.00016 978,0.00111649,-0.00039165,-0.00005022,0.00006626,0.00017861,-0.000047 29,-0.00010888,-0.00018217,0.00009745,0.00018537,0.00027213,-0.0013815 7,-0.00064894,0.00050841,0.00281377,0.00124719,0.00014970,0.01359115,0 .04318533,0.00229401,-0.02560677,0.00334203,-0.02854736,0.01258254,-0. 05773560,0.01032890,-0.16507436,-0.06805297,-0.13166264,0.34487733,0.0 0187736,-0.00003027,-0.00876355,0.00228270,-0.00062409,0.00226882,-0.0 0500356,0.01832430,-0.01469524,-0.00011498,-0.00164372,-0.00494046,0.0 0092182,-0.00018831,0.00276951,0.00018434,0.00065636,-0.00143272,-0.00 022949,-0.00033734,0.00057801,0.00257159,-0.00116124,-0.00208132,0.001 23962,0.00598299,-0.00849488,-0.00031244,0.00040684,0.00110037,0.00011 519,-0.00094219,-0.00083303,-0.00001216,0.00140152,0.00106184,-0.00496 856,0.00009025,-0.00290367,0.00256452,-0.00080257,0.02011911,0.0020682 1,-0.01443681,0.00090764,0.00644115,0.00394242,0.00569963,-0.01748431, -0.02515565,-0.02494072,-0.08699922,-0.12367046,-0.09519163,0.00603691 ,0.28255718,0.00051295,-0.00012930,-0.00158203,-0.00233467,0.00348180, 0.00304102,-0.03547843,0.00225864,-0.03407843,-0.00062169,0.00012208,- 0.00165553,0.00037424,-0.00041097,0.00061851,0.00001605,-0.00002274,-0 .00017904,0.00031440,-0.00017726,-0.00000921,0.00013142,0.00041139,-0. 00058416,0.00025771,0.00117018,-0.00121291,-0.00005660,0.00007378,0.00 019860,0.00005836,-0.00007213,-0.00002104,-0.00000457,0.00003889,0.000 04970,-0.00177516,-0.00039082,0.00001198,0.00124687,0.00208523,0.00394 964,0.00370603,0.05559643,0.01373482,-0.03025342,0.00329920,-0.0333665 5,0.00532498,-0.06439960,0.01658453,-0.12494396,-0.07618345,-0.1773033 8,0.30263147,-0.00692084,0.39018641,-0.00068337,0.00019054,0.00491933, 0.00092007,-0.00135173,-0.00008172,-0.11525827,-0.06081515,-0.07142063 ,-0.00118155,0.00356015,-0.00086851,-0.00053471,-0.00029269,-0.0007432 3,0.00003696,-0.00053030,0.00027058,-0.00057293,0.00014164,-0.00042945 ,-0.00165925,0.00027207,0.00101168,-0.00030308,-0.00298926,0.00314790, 0.00014503,-0.00019132,-0.00051502,0.00004868,0.00019074,0.00063139,0. 00002859,-0.00044880,-0.00068671,0.00421604,0.00245174,0.00136246,0.00 079235,0.01518885,-0.00903813,-0.07175123,-0.03323118,-0.01223075,0.01 237254,-0.01910835,0.01279577,-0.00716355,0.01780496,-0.00925077,-0.02 840307,-0.01142389,-0.02009198,-0.13553473,0.09157726,-0.10678539,0.34 677823,-0.00117254,-0.00027821,0.00522535,-0.00118533,0.00081202,-0.00 270892,-0.07337388,-0.11783620,-0.05098405,0.00043997,0.00127158,0.003 18995,-0.00012202,-0.00040007,-0.00166797,-0.00016334,-0.00062315,0.00 115184,0.00023271,0.00042138,-0.00088071,-0.00160153,0.00018918,0.0008 3780,-0.00059568,-0.00334820,0.00520580,0.00017882,-0.00023421,-0.0006 3242,-0.00019221,0.00066535,0.00074416,0.00038791,-0.00126238,-0.00109 771,0.00245528,0.00263417,0.00033881,-0.00451301,-0.01557987,0.0029206 5,0.02758577,-0.31005248,0.04525543,-0.04884926,-0.02898591,-0.0542195 9,0.01445763,-0.05027067,0.03100399,0.00674409,0.03888730,0.00934514,0 .07385360,-0.14490267,0.09107603,-0.00358691,0.62168474,-0.00106800,-0 .00021486,0.00547652,-0.00192180,-0.00384991,-0.00135958,-0.07009766,- 0.04921189,-0.09722668,-0.00188938,0.00370999,0.00097557,-0.00084477,- 0.00032598,-0.00142020,-0.00012262,-0.00061299,0.00068244,0.00048122,- 0.00025060,-0.00055991,-0.00139275,0.00007135,0.00160003,-0.00080068,- 0.00343691,0.00517143,0.00017137,-0.00022443,-0.00060589,-0.00006746,0 .00056770,0.00058332,0.00004863,-0.00059248,-0.00076230,0.00477111,0.0 0238699,0.00072490,-0.00597339,0.01600096,-0.00860538,-0.01522430,-0.0 0500123,-0.07678837,0.01657907,-0.01755680,0.01962008,-0.00872216,0.02 949550,-0.01268391,-0.02526666,-0.01975075,-0.03123543,-0.10741307,0.1 1095259,-0.17122352,0.23087814,-0.06738056,0.38070218,-0.00036949,-0.0 0445002,-0.00160470,-0.00057301,0.00050017,0.00012165,0.00100021,-0.00 099505,-0.00048170,0.00339776,-0.00503959,-0.00308133,0.00116810,-0.00 030123,-0.00183161,-0.00001185,-0.00038759,0.00122856,-0.00029076,0.00 063052,-0.00059005,-0.00619509,-0.00000729,0.00328949,-0.01065913,-0.0 0379857,0.02192509,0.00001958,-0.00003052,-0.00008747,-0.00003328,0.00 075400,0.00062650,0.00010547,-0.00116960,-0.00095809,-0.00958279,0.006 83041,0.02859841,-0.07509181,0.01908241,0.03864518,0.00361942,-0.01303 477,-0.00427021,-0.00367183,0.00309497,-0.00396997,0.00301450,-0.00355 586,0.00005046,0.00161783,0.00122257,-0.00016766,0.00031193,0.00370162 ,-0.00000370,-0.00279834,0.00259421,-0.00087850,0.19468596,-0.00817427 ,-0.02571531,0.02520800,-0.00032666,-0.00096302,-0.00115228,-0.0016204 6,-0.00036059,0.00266874,0.00641643,-0.04516896,-0.03988839,0.00226106 ,0.00089311,-0.00174260,-0.00009745,-0.00046332,0.00124763,-0.00007742 ,0.00053919,-0.00096560,-0.00354063,0.00156957,0.00268534,-0.00099226, 0.01433578,0.00980829,0.00011887,-0.00015313,-0.00041969,-0.00014906,0 .00084012,0.00070578,-0.00002801,-0.00158336,-0.00078059,0.00633357,0. 00425269,0.00296558,-0.00155090,-0.09986893,-0.03979172,-0.00143113,0. 00740820,0.00427024,0.00392128,-0.00106061,0.00125457,-0.00175522,0.00 347604,0.00171333,-0.00212643,-0.00275503,0.00122952,0.00107002,-0.000 16343,-0.00045243,0.00181204,-0.00205355,0.00246297,0.03473504,0.67624 254,-0.00108313,0.02104517,0.00189757,0.00171027,0.00097651,0.00182450 ,0.00035964,0.00116682,-0.00684812,0.00107104,-0.00782359,-0.00350363, -0.00026929,-0.00046959,0.00186595,-0.00029605,-0.00065856,0.00208287, -0.00039845,0.00134481,-0.00136712,-0.00009570,0.00155735,0.00397169,0 .02627779,0.01342508,-0.09223199,-0.00018281,0.00022825,0.00063752,-0. 00020644,0.00133491,0.00059773,0.00017706,-0.00278534,-0.00198886,0.02 013752,0.00095905,-0.02107259,0.05188473,-0.05994224,-0.18155307,-0.01 437372,0.01798785,-0.03473643,-0.00371281,-0.00401831,0.00205544,0.001 48395,-0.00441429,-0.00385607,0.00195423,0.00340951,-0.00015335,0.0009 8428,-0.00540996,-0.00027967,0.00263787,0.00553481,0.00509792,-0.14985 105,-0.03970423,0.60697037,-0.03850164,0.00815831,-0.00086571,0.000527 83,0.00003569,0.00050658,0.00065145,-0.00054621,-0.00100698,-0.0018964 7,0.00149411,-0.00216316,-0.00038781,-0.00048911,-0.00020232,-0.000035 25,0.00008625,0.00005523,-0.00009080,0.00010911,-0.00005868,-0.0003230 9,-0.00010262,-0.00000661,-0.07523505,0.02598550,0.04309068,-0.0000736 8,0.00009166,0.00027865,0.00002971,-0.00004798,0.00001456,0.00006527,- 0.00001955,0.00001608,0.00023295,0.00002426,0.00018546,0.00850756,-0.0 0890556,0.01376908,-0.00393846,0.00692058,0.00060466,-0.00205599,-0.00 210824,0.00081011,0.00123558,-0.00170510,-0.00186905,0.00121890,0.0006 7698,0.00016681,0.00027157,0.00013816,-0.00041190,0.00012861,0.0008431 2,0.00071006,-0.06855064,-0.03864892,0.06154921,0.16510103,-0.00030137 ,-0.11039538,0.01231874,-0.00002931,-0.00055561,-0.00025028,0.00151386 ,-0.00024096,0.00210834,-0.00145291,-0.00120681,0.00266055,-0.00001743 ,0.00034381,-0.00184202,-0.00000362,-0.00000198,-0.00001424,-0.0000263 0,0.00001186,-0.00001276,0.00083747,0.00014494,-0.00017923,0.03851659, -0.13490400,-0.13676721,-0.00001473,0.00001217,0.00006960,-0.00001533, -0.00001154,-0.00007982,-0.00004575,-0.00007902,-0.00003175,0.00148293 ,-0.00014549,-0.00280175,0.00695709,0.01200310,0.00042030,-0.00118162, 0.00351168,0.00008842,-0.00168179,-0.00112853,-0.00007543,0.00062099,- 0.00043476,-0.00056707,0.00070515,-0.00115953,0.00050139,0.00145082,0. 00298249,0.00081110,-0.00317236,-0.00175091,-0.00222485,-0.04264082,-0 .18160148,0.11472765,0.02248731,0.45538766,-0.00057005,-0.02071557,-0. 03884720,-0.00085434,-0.00049725,-0.00098310,-0.00006911,0.00031797,0. 00224363,0.00035172,0.00254822,0.00329661,-0.00064180,-0.00049750,-0.0 0176267,0.00008353,0.00038421,-0.00105186,0.00023184,-0.00063516,0.000 91764,0.00117564,-0.00083459,-0.00129552,0.04561523,-0.09278014,-0.228 58239,0.00026018,-0.00029810,-0.00090270,0.00010520,-0.00074197,-0.000 31328,0.00006113,0.00143218,0.00101930,-0.00683283,-0.00167390,0.00190 749,0.00454924,0.01408559,-0.03843292,0.00732495,-0.00933478,-0.000052 39,0.00200935,0.00246403,-0.00105948,-0.00161583,0.00235749,0.00230734 ,-0.00110496,-0.00190265,0.00021308,-0.00083074,0.00260728,-0.00000476 ,-0.00094239,-0.00258449,-0.00251199,0.06888423,0.12285932,-0.24354218 ,-0.15896779,-0.06980911,0.68050144,-0.04705026,0.00289676,0.04853620, 0.00066724,0.00114695,0.00096236,-0.00105469,-0.00069517,-0.00126743,0 .00152070,0.00103695,-0.00166409,0.00022586,-0.00049429,0.00161087,-0. 00000711,0.00001669,0.00011765,-0.00006897,0.00013895,-0.00008414,-0.0 0007047,-0.00001609,0.00015568,0.01666257,0.00180045,-0.00252679,-0.00 005918,0.00003540,0.00009525,-0.00000673,0.00006132,0.00000057,0.00001 412,-0.00015892,-0.00007065,0.00036589,0.00022890,-0.00037317,0.000454 28,-0.00101291,0.00153374,-0.00179605,0.00025098,-0.00100756,0.0000023 0,0.00023140,0.00052358,0.00021152,-0.00147934,-0.00089778,-0.00006927 ,0.00295830,-0.00062847,-0.00090960,-0.00528183,-0.00108941,0.00243741 ,0.00302403,0.00293324,0.00100119,0.00290513,-0.00320222,0.00015665,-0 .01216716,0.01141031,0.12655624,0.00504812,-0.05887352,-0.01865401,-0. 00125138,-0.00183678,-0.00170453,0.00160028,0.00118662,0.00235747,0.00 086437,-0.00061438,0.00054455,0.00001094,0.00027518,-0.00029769,0.0000 6437,0.00003501,-0.00042981,0.00016937,-0.00034833,0.00024392,0.000324 91,-0.00011624,-0.00045717,-0.01706239,-0.07572083,0.07144741,0.000041 34,-0.00003558,-0.00014927,0.00001761,-0.00020647,-0.00007373,-0.00008 124,0.00054316,0.00037014,-0.00125844,-0.00037148,0.00084475,-0.002686 57,0.00293063,-0.00626672,0.00444472,-0.00173158,0.00204535,0.00031149 ,0.00010784,-0.00090216,-0.00043336,0.00247495,0.00182054,0.00005374,- 0.00463801,0.00108724,0.00124185,0.00887940,0.00155937,-0.00422588,-0. 00533218,-0.00530511,-0.00132808,-0.01591501,0.00912110,0.00289237,-0. 00933596,-0.00192499,0.01851314,0.70247365,0.04949893,-0.00905720,-0.2 2176737,-0.00253669,-0.00421071,-0.00360913,0.00406181,0.00273976,0.00 468128,0.00125907,-0.00416623,0.00309799,-0.00016521,0.00100137,-0.002 02390,0.00006655,-0.00004218,-0.00046190,0.00028229,-0.00048041,0.0002 8684,0.00020947,-0.00006016,-0.00045646,-0.00215211,0.00123876,0.02134 590,0.00014681,-0.00019062,-0.00052145,0.00001561,-0.00020003,-0.00000 419,-0.00012802,0.00066784,0.00039027,-0.00111477,-0.00046206,0.001378 76,-0.00491079,0.00407646,-0.00748097,0.00751495,-0.00069580,0.0054606 6,-0.00030597,-0.00099638,-0.00179959,-0.00037249,0.00477174,0.0031592 9,0.00070385,-0.01049477,0.00269974,0.00347461,0.02043547,0.00381523,- 0.00987651,-0.01177309,-0.01162285,-0.00139430,-0.00981774,0.01259181, 0.01173599,0.04510787,-0.04098334,-0.10742106,-0.11001056,0.51489504,0 .00853593,0.00272188,0.01118466,-0.00014450,-0.00017014,-0.00017314,0. 00016912,0.00009134,0.00024209,-0.00025410,-0.00109344,0.00033967,0.00 001348,0.00004820,-0.00056352,-0.00000075,-0.00005508,0.00008316,-0.00 000986,0.00003516,-0.00008105,-0.00009267,0.00008683,0.00011388,-0.075 34555,-0.02718703,0.03830282,0.00027366,0.00000977,0.00003264,-0.00001 155,0.00008681,0.00003326,-0.00001826,-0.00009768,-0.00007231,0.000501 22,0.00009764,0.00012426,-0.00285778,0.00121946,0.00071529,0.00055694, -0.00011258,-0.00035346,0.00018085,0.00007299,-0.00002016,-0.00014493, 0.00025470,0.00022710,0.00005976,-0.00048804,0.00018924,-0.00009128,0. 00110317,0.00000087,-0.00034735,-0.00077542,-0.00047144,0.00559735,0.0 0136868,-0.00104392,-0.00322327,-0.00174528,0.02555809,-0.06743469,0.0 2544606,0.01442077,0.19750938,0.01715051,-0.01296510,-0.06366875,0.003 03484,0.00463526,0.00419993,-0.00400908,-0.00312823,-0.00518322,-0.000 86740,0.00521176,-0.00292782,0.00008705,-0.00128900,0.00186289,-0.0001 2216,-0.00005696,0.00089215,-0.00037086,0.00075608,-0.00054960,-0.0005 3984,0.00028243,0.00096210,-0.02332016,-0.20673039,0.10557771,-0.00023 255,0.00031937,0.00088843,-0.00004422,0.00045080,0.00011470,0.00017252 ,-0.00116615,-0.00076082,0.00267571,0.00076946,-0.00238518,0.00637870, -0.00534145,0.01204883,-0.01020476,0.00370455,-0.00586854,-0.00047784, 0.00018351,0.00224035,0.00091501,-0.00599484,-0.00429416,-0.00027702,0 .01172568,-0.00283815,-0.00325678,-0.02239147,-0.00395209,0.01025548,0 .01305683,0.01274818,0.00691589,0.01705207,-0.03461493,-0.01860772,-0. 01786451,0.05882469,0.01115770,-0.26975510,-0.02769113,-0.01642574,0.6 1853195,0.00917672,-0.00641714,-0.02611106,-0.00008694,-0.00003280,-0. 00009365,-0.00005723,0.00003852,0.00027565,0.00066674,0.00087970,-0.00 073430,0.00006094,-0.00005508,0.00019114,0.00000374,0.00001480,-0.0000 1987,0.00000795,-0.00000976,0.00005033,-0.00002110,-0.00004993,0.00002 832,0.03846808,0.11963585,-0.22455204,0.00008166,-0.00001135,-0.000030 79,0.00000198,-0.00001837,0.00000080,-0.00000578,0.00004502,0.00005399 ,-0.00028696,0.00007959,0.00028639,-0.00126465,0.00081537,-0.00271503, 0.00089327,-0.00100804,0.00003500,0.00037620,0.00028799,-0.00010548,-0 .00029160,0.00035368,0.00037899,-0.00014425,-0.00023516,0.00005774,-0. 00026560,0.00039095,-0.00006159,-0.00001598,-0.00035187,-0.00036059,-0 .00028839,-0.00903920,0.00663791,0.02599818,0.00613577,-0.09353130,0.0 1551995,-0.08139922,-0.11659713,-0.13772564,0.01426382,0.68837382,0.00 508485,0.00043743,-0.00004518,-0.00006607,-0.00011276,-0.00009505,0.00 010812,0.00006948,0.00016637,-0.00025878,0.00006568,0.00016033,0.00002 359,0.00002470,-0.00009890,-0.00000468,-0.00001679,0.00003483,-0.00000 520,0.00001412,-0.00001739,-0.00009270,0.00002510,0.00006939,-0.004068 41,-0.00120542,0.01148703,0.00031280,-0.00012350,-0.00033889,-0.000003 72,0.00002080,0.00002132,-0.00000457,-0.00004614,-0.00003076,0.0000936 9,0.00010469,0.00015884,-0.00082471,0.00003213,-0.00025822,0.00014949, -0.00011683,-0.00009901,0.00004272,0.00000404,-0.00008576,-0.00006300, 0.00019440,0.00012377,-0.00002342,-0.00032171,0.00005217,0.00008238,0. 00049473,0.00012596,-0.00022691,-0.00030494,-0.00028991,0.00091524,-0. 00018353,0.00081248,0.00657457,-0.00139898,-0.00015116,0.00246305,0.00 391898,0.00417984,-0.07467253,0.01403664,0.03852042,0.18856656,-0.0002 9418,-0.00422746,0.00128385,0.00003319,0.00010375,0.00006392,-0.000147 35,-0.00005452,-0.00013127,0.00002714,0.00015250,-0.00049118,0.0000521 1,-0.00000411,0.00007996,0.00000628,0.00000713,-0.00003409,0.00000358, -0.00001998,0.00001130,0.00003671,-0.00001444,-0.00004696,-0.00597540, 0.01382417,0.02133841,-0.00013175,0.00082983,0.00030874,0.00000142,-0. 00001539,-0.00001516,-0.00000260,0.00003713,0.00002611,-0.00011140,-0. 00002394,0.00003165,-0.00012218,-0.00021674,0.00004192,-0.00001740,-0. 00020804,-0.00020008,0.00007994,0.00012102,0.00002723,-0.00002027,-0.0 0005810,-0.00001079,-0.00006314,0.00026765,-0.00009251,-0.00013234,-0. 00055042,-0.00012302,0.00030755,0.00029210,0.00030472,-0.00031181,0.00 061175,0.00141851,-0.00088270,-0.00103951,0.00494432,0.00891909,-0.011 15269,-0.03217844,0.01497744,-0.11939475,-0.04652504,-0.03466571,0.690 52267,0.00015924,-0.00051275,0.00498237,0.00019371,0.00038864,0.000300 94,-0.00042554,-0.00023663,-0.00048538,-0.00035025,-0.00023495,0.00025 445,-0.00004877,-0.00001482,-0.00017875,0.00000189,0.00001197,-0.00003 429,-0.00001131,-0.00001228,0.00000938,0.00012076,-0.00001503,-0.00008 580,0.01183283,0.00185742,-0.04700862,-0.00036734,0.00033648,0.0015908 0,0.00000372,-0.00002004,-0.00003291,0.00001009,0.00003195,0.00000587, -0.00012799,-0.00011341,-0.00017748,0.00033256,0.00071265,0.00060224,- 0.00047876,-0.00035753,-0.00075121,0.00009049,0.00024273,0.00014221,-0 .00001140,-0.00038032,-0.00023130,-0.00012432,0.00098674,-0.00030323,- 0.00035843,-0.00199799,-0.00037607,0.00100823,0.00111316,0.00116521,0. 00094789,-0.00012688,-0.00271680,-0.00008855,0.00676173,0.00631554,0.0 0383437,-0.01335776,-0.00870756,0.03817894,-0.04239451,-0.20624571,-0. 11732044,-0.03143840,0.64241372,-0.00015736,-0.00022286,0.00005431,0.0 0005869,0.00009876,0.00008436,-0.00008970,-0.00006033,-0.00010656,-0.0 0002138,0.00003704,-0.00003118,-0.00000461,-0.00002387,0.00000391,-0.0 0000190,0.00000048,0.00001353,-0.00000603,0.00001149,-0.00000735,-0.00 001032,0.00000188,0.00001038,0.00177816,0.00110435,0.00013169,-0.00150 314,0.00001393,0.00046214,-0.00000028,0.00000578,0.00000072,0.00000393 ,-0.00001550,-0.00001161,0.00001876,0.00000725,-0.00001386,-0.00002404 ,-0.00003921,0.00013277,-0.00015714,0.00000169,-0.00015796,0.00000598, 0.00002848,0.00004480,0.00000524,-0.00011339,-0.00007509,-0.00001577,0 .00024558,-0.00006549,-0.00007696,-0.00047581,-0.00008418,0.00021768,0 .00027002,0.00026453,0.00001527,0.00021718,-0.00031651,0.00001944,0.00 011035,0.00133890,0.00015926,-0.00051223,0.00014882,0.00050946,-0.0048 5829,0.00964155,-0.07108104,-0.00525264,0.02919800,0.17043975,0.000057 84,-0.00082517,-0.00006659,-0.00015673,-0.00022383,-0.00021058,0.00018 747,0.00015768,0.00020585,0.00006388,-0.00021482,0.00000591,0.00001213 ,0.00007082,0.00000347,0.00001210,0.00000623,-0.00007366,0.00002222,-0 .00005531,0.00003566,0.00007610,-0.00001878,-0.00008255,0.00163420,-0. 00138067,-0.00569012,-0.00000061,0.00086024,-0.00075202,0.00000316,-0. 00003395,-0.00001889,-0.00001412,0.00008670,0.00005825,-0.00017402,-0. 00005787,0.00007162,-0.00023573,0.00035736,-0.00038813,0.00047249,-0.0 0017305,0.00021554,0.00000184,0.00001142,-0.00010808,-0.00002380,0.000 27847,0.00020190,0.00001203,-0.00053593,0.00011522,0.00015765,0.001025 98,0.00017965,-0.00047277,-0.00060141,-0.00055583,0.00004946,-0.000836 15,0.00017673,0.00030092,0.00161962,-0.00057591,0.00072341,-0.00094866 ,-0.00248383,-0.00080607,0.01681005,-0.00116265,-0.01912944,-0.2168236 7,0.12912082,-0.05623642,0.74631409,0.00000221,0.00121033,0.00005039,- 0.00021306,-0.00036248,-0.00030752,0.00035130,0.00023358,0.00039926,0. 00013138,-0.00013396,0.00009417,0.00001254,0.00006204,-0.00000322,0.00 000577,-0.00000384,-0.00002923,0.00001956,-0.00003080,0.00001998,-0.00 001397,-0.00000493,-0.00000969,-0.00060760,-0.00389184,0.00369312,0.00 045123,-0.00081688,-0.00295829,0.00000036,-0.00001201,0.00000627,-0.00 001338,0.00004010,0.00003144,-0.00005441,0.00001709,0.00015318,-0.0004 2284,0.00008513,-0.00066087,0.00059718,0.00000626,0.00050098,-0.000036 27,-0.00010781,-0.00015747,-0.00002558,0.00040799,0.00027264,0.0000663 8,-0.00090540,0.00023792,0.00029511,0.00176570,0.00032735,-0.00084853, -0.00100487,-0.00099571,-0.00028258,-0.00082756,0.00143237,0.00163953, -0.00050949,-0.00502231,-0.00004409,0.00184330,-0.00044329,0.00814671, 0.01605299,-0.03513706,0.03420125,0.07392909,-0.22903049,-0.13208803,0 .01174588,0.66557949,0.00013016,0.00011959,0.00002226,-0.00002501,-0.0 0004632,-0.00003763,0.00004448,0.00002730,0.00004801,0.00001022,-0.000 00829,0.00001293,-0.00000274,0.00000893,-0.00000362,0.00000109,0.00000 141,-0.00000897,0.00000373,-0.00000675,0.00000562,0.00000904,-0.000003 97,-0.00000981,0.00025329,-0.00001543,0.00109390,0.00166024,-0.0009537 4,-0.00064466,0.00000055,-0.00000505,-0.00000136,-0.00000098,0.0000115 1,0.00000798,-0.00002186,-0.00001282,0.00000275,0.00008892,-0.00002282 ,-0.00006118,0.00006814,0.00002355,0.00009871,-0.00001131,-0.00002262, -0.00001686,0.00000272,0.00004588,0.00002793,0.00001283,-0.00011366,0. 00003291,0.00003776,0.00022945,0.00003804,-0.00010584,-0.00012657,-0.0 0012705,-0.00023550,-0.00006632,0.00019845,-0.00045351,-0.00017918,-0. 00072641,-0.00008873,0.00010973,-0.00012315,0.00645297,-0.00043363,0.0 0016360,0.00356952,-0.01425046,0.01496868,-0.08006410,0.03369893,0.067 52582,0.17018004,-0.00005251,-0.00006237,0.00005297,0.00006520,0.00011 875,0.00009651,-0.00012073,-0.00007062,-0.00013744,-0.00002806,0.00003 863,-0.00007257,-0.00000109,-0.00001629,0.00002335,-0.00000026,0.00000 348,0.00000055,-0.00000458,0.00000480,-0.00000262,0.00001501,-0.000001 24,-0.00000815,0.00035221,0.00065984,-0.00105872,-0.00260506,0.0025410 3,0.01014073,0.00000040,-0.00000062,-0.00000534,0.00000302,-0.00000337 ,-0.00000272,-0.00000744,-0.00001328,-0.00004649,0.00012114,-0.0000124 7,0.00020581,-0.00017006,-0.00003842,-0.00016965,0.00001987,0.00004992 ,0.00004843,0.00000521,-0.00012622,-0.00007989,-0.00002840,0.00029791, -0.00008184,-0.00010244,-0.00058286,-0.00011126,0.00028557,0.00032903, 0.00033171,0.00007736,0.00023527,-0.00038250,-0.00058335,0.00037097,0. 00156658,0.00004479,-0.00104725,0.00007208,-0.00080509,-0.00227644,0.0 0641893,-0.00276914,0.05823887,-0.00619224,0.01751281,-0.15419992,-0.0 3913794,-0.03674491,0.69898334,0.00002237,-0.00056459,-0.00013765,0.00 011549,0.00018573,0.00016304,-0.00017021,-0.00012235,-0.00020752,-0.00 006257,0.00010935,-0.00008432,-0.00000001,-0.00003844,0.00002364,-0.00 000394,0.00000065,0.00002383,-0.00001212,0.00002218,-0.00001442,-0.000 00316,0.00000507,0.00001861,0.00132739,-0.00001440,-0.00460956,-0.0000 8934,0.00350762,0.00059364,-0.00000077,0.00001056,-0.00000028,0.000007 10,-0.00003121,-0.00002204,0.00005728,0.00000752,-0.00009145,0.0002711 2,-0.00007554,0.00040544,-0.00035358,0.00006992,-0.00023683,-0.0000023 1,0.00003140,0.00008456,0.00002620,-0.00022614,-0.00015761,-0.00002206 ,0.00046711,-0.00011699,-0.00014018,-0.00089869,-0.00016436,0.00042202 ,0.00051886,0.00051169,0.00019645,0.00040673,-0.00112063,-0.00083947,0 .00062386,0.00216310,-0.00011225,-0.00005939,0.00084026,0.00013835,0.0 0477588,0.00427685,0.01128511,0.03945459,-0.05291583,0.07291497,-0.104 32454,-0.32139166,-0.13909865,-0.04586788,0.71361787,0.00001765,-0.000 05060,0.00020644,0.00006399,0.00010048,0.00008929,-0.00009188,-0.00006 742,-0.00010210,-0.00004803,0.00004951,0.00000904,-0.00000577,-0.00002 283,-0.00001129,-0.00000350,-0.00000063,0.00001880,-0.00000758,0.00001 528,-0.00000928,-0.00001148,0.00000368,0.00001689,-0.00014007,0.000355 37,-0.00055249,0.01484212,0.00385755,0.01019831,-0.00000057,0.00000801 ,0.00000247,0.00000517,-0.00002254,-0.00001656,0.00003740,0.00000781,- 0.00003721,0.00011260,-0.00003964,0.00015442,-0.00018117,0.00002330,-0 .00012500,0.00000533,0.00001637,0.00004494,0.00000671,-0.00011663,-0.0 0008102,-0.00001385,0.00024573,-0.00006048,-0.00007702,-0.00047826,-0. 00008601,0.00022477,0.00027516,0.00026573,0.00006491,0.00018630,-0.000 31797,-0.00012666,0.00010442,0.00051267,-0.00010063,-0.00005961,0.0000 9430,-0.00062494,-0.00025226,0.00052199,-0.00641235,-0.00145394,-0.002 87867,0.00452610,0.00934554,0.00620590,-0.06701749,0.03288199,0.012440 61,0.17226210,-0.00007376,0.00024193,0.00049372,-0.00017221,-0.0002690 4,-0.00023961,0.00024133,0.00017870,0.00027934,0.00006956,-0.00020447, 0.00010043,0.00000411,0.00006414,-0.00003583,0.00000826,0.00000155,-0. 00005141,0.00002032,-0.00004274,0.00002746,0.00003448,-0.00001234,-0.0 0005049,-0.00076602,-0.00022142,0.00265743,0.00386740,0.01626022,-0.01 515612,0.00000193,-0.00002335,-0.00000704,-0.00001192,0.00006345,0.000 04293,-0.00011895,-0.00003264,0.00010829,-0.00030608,0.00021377,-0.000 49554,0.00051260,-0.00011037,0.00032407,-0.00000461,-0.00003449,-0.000 12187,-0.00002911,0.00032268,0.00022447,0.00003107,-0.00066339,0.00016 016,0.00020242,0.00127807,0.00023113,-0.00059731,-0.00073812,-0.000714 43,-0.00020023,-0.00058998,0.00109309,0.00070151,0.00007624,-0.0020784 3,0.00024058,-0.00055212,-0.00129003,0.00028924,-0.00038292,-0.0009634 5,-0.00161866,-0.05648308,0.02295685,0.02099426,-0.00811521,-0.0793870 3,0.02017052,-0.32379633,0.00785581,-0.04325616,0.66880136,0.00027327, 0.00007754,-0.00095712,-0.00019742,-0.00031145,-0.00027597,0.00028567, 0.00021076,0.00031322,0.00015234,-0.00011340,-0.00007090,0.00002180,0. 00006721,0.00006234,0.00001098,0.00000181,-0.00005750,0.00002300,-0.00 004615,0.00002748,0.00003207,-0.00001047,-0.00004903,-0.00008927,-0.00 142811,0.00092957,0.01018193,-0.01508674,-0.01838129,0.00000152,-0.000 02422,-0.00000702,-0.00001661,0.00006745,0.00005076,-0.00011055,-0.000 01519,0.00011624,-0.00035217,0.00006972,-0.00045066,0.00054463,-0.0000 5361,0.00038243,-0.00002021,-0.00005491,-0.00013863,-0.00001852,0.0003 6093,0.00024974,0.00004316,-0.00076025,0.00018444,0.00024165,0.0014758 6,0.00027127,-0.00069800,-0.00084919,-0.00081965,-0.00012747,-0.000545 09,0.00090517,0.00032511,-0.00045236,-0.00123536,-0.00009671,0.0005016 2,-0.00001453,0.00037887,0.00094520,-0.00229514,-0.00271830,0.02270659 ,-0.00352578,0.00231521,-0.03288394,0.00908802,0.01685441,-0.04413475, -0.11465833,-0.12684316,-0.00502277,0.65171652,-0.00040529,0.00004312, -0.00054640,0.00000666,0.00000677,0.00000782,-0.00000108,-0.00000444,- 0.00000626,0.00003899,0.00004034,-0.00004045,0.00000049,-0.00000750,0. 00002990,-0.00000020,0.00000009,0.00000365,-0.00000069,0.00000328,-0.0 0000210,-0.00000346,0.00000077,0.00000552,-0.00043550,-0.00033405,-0.0 0026326,0.00170547,0.00019872,-0.00120359,-0.00000024,0.00000193,0.000 00104,0.00000024,-0.00000447,-0.00000163,0.00001497,0.00000245,-0.0000 1064,0.00003538,-0.00005855,0.00003783,-0.00002292,0.00004322,0.000012 73,-0.00000619,-0.00000996,0.00000815,0.00000649,-0.00001607,-0.000012 53,0.00000602,0.00001817,0.00000044,-0.00000384,-0.00002120,-0.0000073 1,0.00000667,0.00001261,0.00001182,-0.00008261,0.00006464,-0.00010596, 0.00021637,-0.00021611,0.00024187,-0.00002717,0.00050490,0.00070788,0. 00655018,0.00036165,-0.00016417,0.00396119,0.02066560,0.00170000,-0.00 891320,-0.00250001,0.01271682,0.01245277,-0.01045207,-0.01039471,-0.06 768083,-0.00668155,0.02861300,0.17076887,-0.00008014,-0.00013011,-0.00 005910,0.00004113,0.00005868,0.00005527,-0.00004634,-0.00003993,-0.000 05404,-0.00000444,0.00009735,-0.00007196,0.00000745,-0.00001969,0.0000 1814,-0.00000277,-0.00000137,0.00001835,-0.00000570,0.00001402,-0.0000 0896,-0.00001780,0.00000439,0.00002156,-0.00045433,0.00086070,0.001064 22,0.00184218,-0.00510709,-0.00523954,-0.00000087,0.00000857,0.0000040 6,0.00000310,-0.00002177,-0.00001384,0.00004336,0.00001812,-0.00002208 ,0.00006990,-0.00010257,0.00010284,-0.00012757,0.00005873,-0.00005681, -0.00000514,-0.00000399,0.00002840,0.00000986,-0.00007589,-0.00005557, -0.00000195,0.00014309,-0.00003051,-0.00003960,-0.00026945,-0.00004800 ,0.00011885,0.00015677,0.00014597,0.00000738,0.00017135,-0.00017881,0. 00004324,0.00004984,-0.00010656,0.00037925,0.00004494,-0.00131527,0.00 069599,-0.00662226,0.00133874,0.00955692,-0.00625989,-0.03446447,-0.00 313897,-0.00195714,0.01114346,0.00016133,-0.04165333,0.01649483,-0.019 46984,-0.21552106,0.13075554,-0.05577916,0.75122076,-0.00048829,-0.000 11743,0.00153029,-0.00003942,-0.00004595,-0.00004904,0.00002522,0.0000 3282,0.00003861,-0.00004169,-0.00018405,0.00014946,-0.00001281,0.00002 737,-0.00007952,0.00000324,0.00000335,-0.00002868,0.00000739,-0.000021 68,0.00001571,0.00003964,-0.00001084,-0.00004191,-0.00027567,0.0005494 0,-0.00026248,-0.00177029,0.00139148,0.00806905,0.00000187,-0.00001497 ,-0.00000944,-0.00000185,0.00003594,0.00001961,-0.00008648,-0.00004556 ,0.00001830,-0.00004709,0.00027020,-0.00016543,0.00016063,-0.00013333, 0.00002635,0.00001969,0.00003078,-0.00002598,-0.00001905,0.00007343,0. 00005776,-0.00000951,-0.00011132,0.00001821,0.00001941,0.00020141,0.00 002802,-0.00007711,-0.00012338,-0.00010803,-0.00006879,-0.00027833,0.0 0028334,0.00032237,0.00102152,-0.00032704,0.00054272,-0.00190620,-0.00 174978,-0.00006486,0.00291352,0.00633009,0.00522642,-0.08000097,0.0112 2730,0.01302081,0.00871970,-0.06148051,-0.01407603,0.05973778,0.045700 56,0.03301813,0.07881328,-0.22071762,-0.13183008,0.01730595,0.66102944 ,-0.00027463,0.00035354,0.00060472,0.00003407,0.00005360,0.00004730,-0 .00005191,-0.00003901,-0.00005571,-0.00005496,-0.00001163,0.00007320,- 0.00001127,-0.00000974,-0.00002865,-0.00000154,0.00000079,0.00000469,- 0.00000249,0.00000455,-0.00000145,0.00000582,0.00000040,-0.00000006,0. 00045630,0.00137337,0.00027133,-0.00148915,0.00030332,0.00027490,0.000 00003,0.00000063,-0.00000087,0.00000318,-0.00000558,-0.00000642,-0.000 00173,-0.00000789,-0.00003155,0.00017140,0.00002482,0.00007600,-0.0000 9688,-0.00001739,-0.00005584,0.00000432,0.00001179,0.00001934,0.000002 16,-0.00005937,-0.00004153,-0.00001029,0.00013022,-0.00003436,-0.00003 902,-0.00026362,-0.00004616,0.00012751,0.00015370,0.00014765,-0.000005 80,0.00003664,-0.00015498,-0.00031442,0.00043473,-0.00018767,0.0013890 1,-0.00077402,0.00107666,0.00253169,0.01021480,0.00508136,-0.07307948, 0.01861310,0.01802377,0.01115618,-0.00035635,-0.01419105,-0.00874512,0 .01053478,0.00744345,0.00422259,-0.01369543,0.01534325,-0.08084947,0.0 3428536,0.06813526,0.17437768,0.00039335,-0.00005420,-0.00179244,0.000 03944,0.00002969,0.00004371,-0.00000158,-0.00003196,-0.00001469,0.0000 2940,0.00018359,-0.00007409,0.00001036,-0.00003646,0.00006150,-0.00000 605,-0.00000732,0.00004660,-0.00001032,0.00003262,-0.00002293,-0.00006 704,0.00001473,0.00006741,-0.00029727,-0.00324677,0.00278755,0.0003205 2,0.00004968,-0.00174266,-0.00000300,0.00002377,0.00001764,0.00000357, -0.00005559,-0.00003284,0.00013773,0.00007074,-0.00000996,0.00006545,- 0.00035128,0.00016306,-0.00018624,0.00021088,0.00003427,-0.00003565,-0 .00006865,0.00002488,0.00002538,-0.00006995,-0.00006295,0.00002687,0.0 0006763,0.00000303,0.00000280,-0.00010798,-0.00000867,0.00002961,0.000 08082,0.00005241,-0.00001609,0.00043391,-0.00009948,-0.00026120,-0.002 13418,0.00041212,-0.00081783,0.00463952,0.00348641,0.00656209,-0.01269 312,-0.02123567,0.03251789,-0.31773590,-0.04807094,-0.00999464,-0.0394 1382,0.05638902,0.01014804,-0.03784950,-0.03016913,-0.00251272,0.05581 159,-0.00657678,0.01838254,-0.15707059,-0.04169334,-0.03703292,0.69333 403,0.00040376,-0.00118367,-0.00234798,-0.00013801,-0.00022076,-0.0001 9454,0.00021172,0.00015864,0.00022259,0.00016791,0.00009364,-0.0003044 6,0.00005127,0.00003756,0.00015391,0.00000895,0.00000259,-0.00003973,0 .00001621,-0.00003002,0.00001760,0.00001620,-0.00000690,-0.00002617,0. 00066064,-0.00351211,-0.00015503,0.00031271,-0.00176231,-0.00203717,0. 00000055,-0.00001633,-0.00000511,-0.00001428,0.00004415,0.00003862,-0. 00006750,0.00001345,0.00008421,-0.00023289,-0.00015192,-0.00026648,0.0 0035717,0.00001769,0.00029326,-0.00002452,-0.00004894,-0.00009951,-0.0 0000221,0.00024875,0.00017007,0.00003414,-0.00053701,0.00013222,0.0001 7873,0.00105544,0.00019374,-0.00051088,-0.00060750,-0.00058865,-0.0001 3713,-0.00020108,0.00073540,-0.00002985,-0.00140964,-0.00028838,0.0013 7062,0.00203742,-0.00350961,0.00655864,-0.03670205,-0.01061952,0.01313 522,0.00843463,-0.12207153,-0.01091806,0.01762890,0.04545694,0.0076153 5,-0.03192087,-0.02586245,0.01163700,0.03903227,-0.05356979,0.07339999 ,-0.10619943,-0.32286359,-0.14149374,-0.03776990,0.72361710,-0.0000150 6,0.00000219,-0.00012880,-0.00006061,-0.00009352,-0.00008390,0.0000832 6,0.00006205,0.00009316,0.00004160,-0.00005133,-0.00000719,0.00000655, 0.00002171,0.00000913,0.00000329,0.00000027,-0.00001780,0.00000667,-0. 00001427,0.00000807,0.00000908,-0.00000314,-0.00001549,0.00012774,-0.0 0024372,0.00040876,-0.11621631,0.10269933,0.27415712,0.00000045,-0.000 00719,-0.00000182,-0.00000507,0.00002060,0.00001545,-0.00003296,-0.000 00437,0.00003839,-0.00012618,0.00004521,-0.00014685,0.00016800,-0.0000 2815,0.00010867,-0.00000455,-0.00001301,-0.00004266,-0.00000598,0.0001 0922,0.00007721,0.00001192,-0.00022704,0.00005484,0.00007199,0.0004396 1,0.00008080,-0.00020705,-0.00025231,-0.00024372,-0.00000862,-0.000172 54,0.00028693,0.00010102,-0.00003025,-0.00044700,0.00013046,0.00000230 ,-0.00017867,-0.00124961,0.00017902,-0.00055480,-0.00127994,0.00019448 ,0.00051000,0.00786143,0.00144378,-0.00031401,-0.00177665,0.00747569,0 .00761935,-0.07437669,0.01979243,0.05336530,-0.00191761,-0.00028237,0. 01101356,0.00779499,-0.00154037,0.00084145,0.18729694,-0.00007511,0.00 008868,0.00025286,0.00007222,0.00011269,0.00010062,-0.00010123,-0.0000 7478,-0.00011062,-0.00004865,0.00005052,0.00001681,-0.00000719,-0.0000 2484,-0.00001656,-0.00000435,-0.00000081,0.00002287,-0.00000850,0.0000 1785,-0.00001044,-0.00001380,0.00000444,0.00002043,0.00002010,0.000413 68,-0.00022114,0.10270856,-0.17608260,-0.36863795,-0.00000058,0.000009 59,0.00000277,0.00000620,-0.00002621,-0.00001969,0.00004300,0.00000769 ,-0.00004193,0.00012231,-0.00004164,0.00016061,-0.00019840,0.00002309, -0.00013532,0.00000700,0.00001815,0.00005033,0.00000599,-0.00013067,-0 .00009138,-0.00001544,0.00027340,-0.00006596,-0.00008641,-0.00053013,- 0.00009599,0.00024880,0.00030432,0.00029185,0.00004364,0.00019936,-0.0 0029834,-0.00010736,0.00006552,0.00035930,-0.00002443,-0.00009738,0.00 019281,-0.00016603,-0.00022240,0.00025028,0.00015957,-0.00332455,0.000 01040,0.00099574,-0.00683303,0.00099588,0.01071673,-0.01337842,-0.0385 6107,0.01978157,-0.11005131,-0.06275744,-0.00360010,0.01691893,0.00922 571,-0.00101074,-0.00021421,0.00689616,-0.12880245,0.29150528,-0.00014 824,-0.00001328,0.00046152,0.00020620,0.00032235,0.00028742,-0.0002905 7,-0.00021431,-0.00031994,-0.00013276,0.00015280,0.00002823,-0.0000185 6,-0.00007164,-0.00003538,-0.00001204,-0.00000218,0.00006444,-0.000024 28,0.00005076,-0.00002998,-0.00003911,0.00001281,0.00005814,0.00025582 ,0.00092798,-0.00112122,0.27416805,-0.36864535,-1.02242464,-0.00000173 ,0.00002720,0.00000785,0.00001721,-0.00007451,-0.00005534,0.00012412,0 .00002388,-0.00012117,0.00035028,-0.00013217,0.00047719,-0.00057122,0. 00007151,-0.00038809,0.00001876,0.00005158,0.00014405,0.00001911,-0.00 037485,-0.00026148,-0.00004372,0.00078384,-0.00018922,-0.00024730,-0.0 0151889,-0.00027570,0.00071369,0.00087298,0.00083939,0.00014415,0.0005 7665,-0.00091863,-0.00043403,0.00004807,0.00143215,-0.00006965,-0.0000 0929,0.00058876,-0.00047179,-0.00096687,0.00074134,0.00046117,-0.00000 162,-0.00323219,-0.00018980,-0.00088684,0.00890044,0.00651771,-0.02531 845,-0.01706568,0.05335319,-0.06273642,-0.25408019,0.01211514,-0.00404 742,-0.04674069,0.00075551,0.00877733,0.00208766,-0.34440074,0.4523827 2,1.32969576,0.00000848,-0.00000941,0.00000363,-0.00000670,0.00000205, -0.00000616,-0.00002775,-0.00001760,-0.00003216,0.00002484,-0.00006594 ,-0.00004184,-0.00000250,-0.00001100,-0.00000811,-0.00232681,0.0005104 4,-0.00248667,-0.00532420,-0.00325490,0.00339280,0.00624800,0.00074035 ,0.00195731,-0.00001839,0.00000574,0.00000310,0.00000002,-0.00000014,- 0.00000046,-0.04465276,-0.02277729,0.05466394,0.00559311,0.00087151,0. 00124438,0.00191759,-0.00036607,0.00084853,0.00023998,0.00001863,-0.00 053792,-0.00007341,-0.00005567,0.00001309,-0.00002505,0.00002398,0.000 00848,0.00002527,-0.00002383,0.00000609,0.00000740,0.00003399,-0.00001 225,-0.00000820,-0.00005155,-0.00001159,0.00004162,0.00005235,0.000059 22,0.00005687,0.00006902,0.00003461,0.00000512,-0.00000162,-0.00004263 ,-0.00000137,-0.00000742,-0.00000404,0.00000433,0.00001100,-0.00000179 ,0.00000309,-0.00000088,-0.00000157,0.00000001,-0.00000110,0.00000035, -0.00000029,-0.00000033,0.00000003,0.00000018,-0.00000048,-0.00000038, -0.00000005,0.00000028,-0.00000071,-0.00000024,0.00000112,-0.00000010, -0.00000005,0.00000018,0.00000052,0.03781686,-0.00000025,-0.00000539,- 0.00000011,0.00000440,0.00000571,0.00000633,0.00000722,-0.00001332,-0. 00000917,-0.00004533,0.00003894,0.00004270,-0.00000134,0.00001619,0.00 001113,-0.00594327,-0.01010111,0.02722647,0.00318814,0.01179932,-0.016 62164,0.00161936,-0.00069172,-0.00551719,-0.00000461,0.00000221,-0.000 00428,0.00000004,-0.00000010,-0.00000020,-0.02319759,-0.11186891,0.114 85594,0.00049705,-0.00698803,0.00018244,-0.00003931,0.00123052,-0.0003 7822,-0.00005686,-0.00007682,-0.00011079,-0.00000098,0.00000386,0.0000 0558,-0.00000453,-0.00000810,-0.00000326,0.00000758,-0.00001328,-0.000 00386,0.00000521,0.00001959,-0.00000011,-0.00000589,-0.00002827,-0.000 00469,0.00000483,0.00003039,0.00001025,0.00003093,0.00002740,0.0000141 6,0.00000431,-0.00000385,-0.00000194,0.00000160,-0.00000366,-0.0000031 0,-0.00000003,0.00000591,0.00000163,0.00000082,-0.00000071,-0.00000223 ,-0.00000001,-0.00000095,0.00000053,-0.00000002,-0.00000032,-0.0000000 6,0.00000009,-0.00000032,-0.00000023,0.00000009,0.00000025,-0.00000057 ,-0.00000012,0.00000104,-0.00000003,-0.00000004,0.00000008,0.00000023, 0.02412965,0.11609860,-0.00000357,-0.00002624,0.00003087,0.00002952,0. 00003309,0.00003776,0.00002393,-0.00003526,-0.00001942,0.00008766,0.00 003390,-0.00004656,-0.00000270,-0.00000523,-0.00001308,-0.00134383,0.0 0017838,0.00305283,0.00247228,0.01194392,-0.01750845,0.00237055,-0.003 24564,-0.00253511,-0.00001896,0.00000172,0.00000377,0.00000091,-0.0000 0126,-0.00000335,0.05466921,0.11187349,-0.29294885,0.00107035,-0.00082 829,0.00136803,0.00005150,0.00096424,0.00028453,-0.00004887,-0.0000296 2,-0.00027965,-0.00004710,-0.00000341,-0.00002163,-0.00000514,-0.00001 302,-0.00000852,-0.00000077,-0.00005150,-0.00003351,0.00000928,0.00005 602,0.00000165,-0.00001122,-0.00009846,-0.00001769,0.00001183,0.000083 00,0.00004128,0.00008518,0.00006416,0.00009679,0.00001176,-0.00000344, -0.00003985,0.00000719,-0.00002709,-0.00002945,0.00000193,0.00005258,0 .00000104,0.00000232,-0.00000260,-0.00000282,0.00000085,-0.00000507,-0 .00000152,-0.00000049,-0.00000019,0.00000138,0.00000129,-0.00000328,-0 .00000397,0.00000019,0.00000123,-0.00000179,0.00000041,0.00000325,-0.0 0000300,-0.00000118,0.00000154,0.00000431,-0.05967805,-0.12096854,0.30 843991,-0.00000107,-0.00002540,0.00009685,0.00002168,0.00001393,0.0000 2330,-0.00001843,-0.00001927,-0.00001374,-0.00031993,-0.00050781,0.000 02124,-0.00003534,-0.00018745,-0.00000871,-0.00334346,-0.00549991,0.00 136397,0.00583768,0.00124756,0.00168882,-0.00090112,0.00326152,-0.0040 4201,0.00000003,-0.00001184,0.00000709,0.00000111,-0.00000169,-0.00000 459,0.00620044,0.00016317,0.00264676,-0.03411429,-0.02261036,0.0190206 6,-0.00100731,-0.00011113,0.00027806,0.00026411,0.00108415,0.00013418, -0.00000434,-0.00008964,-0.00002516,0.00002850,0.00001286,0.00002334,- 0.00003727,-0.00001131,-0.00003667,-0.00000248,-0.00000178,0.00000075, -0.00000003,-0.00004054,0.00000102,0.00003986,0.00002848,0.00004647,-0 .00010640,-0.00013435,0.00006104,0.00002500,0.00001929,-0.00000865,-0. 00000370,-0.00002684,-0.00002500,-0.00000588,0.00004180,-0.00000886,0. 00000097,-0.00000263,0.00000638,0.00000102,-0.00000451,-0.00000446,-0. 00000051,0.00000073,0.00000213,0.00000191,-0.00000352,-0.00000614,-0.0 0000046,0.00000069,0.00000030,0.00000167,0.00000046,-0.00000654,-0.000 00165,0.00000223,0.00000611,0.00081371,-0.00026044,0.00012796,0.026769 86,0.00000229,0.00003474,-0.00011366,-0.00003488,-0.00003178,-0.000044 68,0.00000906,0.00004320,0.00002821,-0.00067616,0.00036849,0.00051229, -0.00006062,0.00025742,0.00015384,-0.00020606,0.00775163,-0.00078675,0 .00076692,-0.00213232,-0.00216653,-0.00302433,-0.01671393,0.01692892,- 0.00000109,0.00000868,-0.00000242,-0.00000155,0.00000193,0.00000545,0. 00061993,0.00049378,-0.00211869,-0.02061522,-0.28013160,0.13353507,-0. 00009946,-0.00005140,0.00075457,0.00012182,-0.00083039,-0.00018495,-0. 00002908,0.00007847,0.00000217,-0.00001617,0.00000782,-0.00002051,0.00 002913,0.00004867,0.00005323,-0.00001395,-0.00002930,-0.00000665,0.000 01023,0.00007327,-0.00000078,-0.00005614,-0.00006316,-0.00005100,0.000 05451,0.00013209,-0.00006257,-0.00002465,-0.00001534,0.00000398,0.0000 0326,0.00003353,0.00003023,0.00000351,-0.00005643,0.00000928,-0.000000 29,0.00000409,-0.00000483,-0.00000156,0.00000627,0.00000471,0.00000048 ,-0.00000073,-0.00000246,-0.00000219,0.00000446,0.00000713,0.00000020, -0.00000103,0.00000030,-0.00000183,-0.00000153,0.00000729,0.00000210,- 0.00000262,-0.00000719,-0.00000246,0.00055466,0.00005714,0.02338381,0. 29018844,0.00001292,0.00000620,-0.00002637,-0.00001094,-0.00001383,-0. 00001448,-0.00001146,0.00001691,0.00000512,0.00045524,-0.00018442,-0.0 0048028,0.00002458,0.00010849,-0.00001109,0.00078985,0.02487908,-0.010 53148,0.00159607,-0.00415598,-0.00005149,-0.00202918,-0.01547195,0.011 86709,-0.00000252,0.00000235,0.00000634,-0.00000056,0.00000067,0.00000 177,0.00288527,0.00001259,-0.00562504,0.01795472,0.13883267,-0.1410114 8,-0.00018787,0.00031021,0.00086040,-0.00001297,-0.00010657,0.00004225 ,0.00000603,0.00004423,0.00001684,0.00000611,0.00000562,-0.00001615,-0 .00000056,0.00002200,0.00001183,-0.00000216,-0.00002505,-0.00000105,0. 00000253,0.00004376,0.00000769,-0.00001653,-0.00001812,-0.00002836,-0. 00000766,0.00004023,-0.00002255,-0.00000193,-0.00001383,-0.00000172,-0 .00000197,0.00000468,-0.00000562,-0.00000083,-0.00000657,-0.00000090,0 .00000135,0.00000088,-0.00000106,-0.00000049,0.00000140,0.00000112,0.0 0000008,-0.00000003,-0.00000061,-0.00000059,0.00000103,0.00000212,0.,- 0.00000031,-0.00000029,-0.00000057,-0.00000008,0.00000224,0.00000070,- 0.00000086,-0.00000232,0.00005197,0.00145621,0.00028296,-0.02118483,-0 .14590429,0.14511636,0.00003052,0.00011095,-0.00023546,-0.00101789,-0. 00041708,0.00337056,-0.00013285,-0.00144752,-0.00034532,-0.00079792,0. 00053785,0.00006230,0.00130226,0.00029676,-0.00155463,0.00002421,0.000 00234,-0.00000074,0.00000079,-0.00002978,0.00002019,0.00012219,-0.0001 0054,-0.00004388,-0.00005168,0.00001783,-0.00015324,-0.00000403,0.0000 0487,0.00001322,-0.00003643,-0.00000621,0.00000109,-0.00012882,0.00014 965,0.00009090,-0.00045658,0.00027567,-0.00055539,-0.00107960,-0.00067 477,0.00231334,0.00218327,-0.01742952,0.00183995,-0.03919237,-0.004961 51,-0.01337594,0.00435907,0.01579308,0.00021088,0.00075354,0.00186666, -0.00303675,0.00043360,-0.00038687,-0.00070345,0.00009330,0.00060341,- 0.00487319,0.00048131,-0.00006025,-0.00001047,-0.00021467,-0.00003828, 0.00021764,-0.00002744,0.00013966,0.00014360,0.00004253,-0.00025962,0. 00004965,0.00000858,0.00001117,-0.00000381,-0.00000343,0.00001813,0.00 001271,0.00000003,-0.00000207,-0.00000845,-0.00000559,0.00001408,0.000 01734,-0.00000115,-0.00000364,0.00000479,-0.00000475,-0.00000889,0.000 01494,0.00000554,-0.00000619,-0.00001751,0.00000168,0.00000266,-0.0000 0706,-0.00005530,0.00003706,-0.00000275,0.03346029,0.00000583,-0.00004 781,0.00012836,-0.00052337,0.00141398,-0.00060827,-0.00020304,-0.00062 764,-0.00001717,0.00299948,0.00071710,0.00352896,-0.00012059,0.0013023 2,-0.00019006,0.00002240,-0.00000521,0.00005407,-0.00003336,0.00001360 ,-0.00000146,0.00000656,0.00000557,0.00005382,-0.00002666,-0.00009432, 0.00030152,0.00000674,-0.00000857,-0.00002346,-0.00002667,0.00001136,0 .00001576,-0.00001224,0.00001257,-0.00000877,0.00009307,0.00006323,-0. 00021613,0.00004518,-0.00279859,0.00035175,0.00051284,-0.00916089,0.00 020354,-0.00562133,-0.35001131,-0.00734847,-0.00343770,-0.01265524,-0. 00360709,0.00174670,-0.00083925,0.00209971,0.00051314,0.00122689,0.000 43041,-0.00129947,0.00062155,-0.00182562,-0.00026437,-0.00013427,0.000 34563,0.00013439,0.00002014,-0.00022373,0.00010258,-0.00023799,-0.0004 6126,-0.00005578,0.00056980,-0.00002546,-0.00000288,0.00000475,0.00002 626,0.00000859,-0.00002620,-0.00003343,-0.00000389,0.00001012,0.000019 65,0.00001021,-0.00002914,-0.00003014,0.00000129,0.00000741,-0.0000098 6,0.00000553,0.00001040,-0.00001791,-0.00000948,0.00001100,0.00003186, 0.00000210,0.00000169,0.00000164,-0.00000364,0.00001192,-0.00000408,0. 00542609,0.37110624,-0.00006121,0.00006566,-0.00025985,0.00333916,-0.0 0067462,-0.00010196,-0.00078106,-0.00134791,-0.00010911,-0.00025359,0. 00090254,-0.00069409,-0.00155638,0.00104910,-0.00407867,0.00000713,0.0 0000864,-0.00008318,-0.00001063,-0.00001958,0.00002892,-0.00005873,-0. 00003913,-0.00000878,0.00003321,0.00000946,-0.00001517,-0.00000226,0.0 0000309,0.00000824,0.00001158,-0.00000852,-0.00004218,0.00003196,0.000 01314,0.00008982,0.00017172,0.00005158,0.00054857,0.00170285,-0.001272 25,-0.00045191,0.00228924,-0.01727552,0.00348553,-0.01337423,-0.011375 58,-0.04602050,0.00102783,0.02072940,0.00487219,-0.00407504,0.00230428 ,-0.00124343,-0.00132101,-0.00050379,-0.00064152,-0.00389174,-0.001155 22,0.00020765,0.00024922,0.00027163,-0.00041488,-0.00008475,-0.0000520 6,0.00001223,0.00003273,0.00004912,0.00001715,0.00001137,-0.00007495,0 .00002385,-0.00000461,0.00000715,-0.00001664,-0.00000326,0.00000725,0. 00000842,0.00000151,-0.00000117,-0.00000371,-0.00000362,0.00000555,0.0 0001146,0.00000145,-0.00000059,-0.00000202,-0.00000396,0.00000051,0.00 001404,0.00000311,-0.00000411,-0.00001111,0.00000081,0.00000167,-0.000 00375,-0.00002268,0.00003374,0.00001383,0.01647465,0.00712538,0.044665 42,0.00011805,0.00032632,0.00007518,-0.00044472,0.00051283,0.00242306, -0.00013602,-0.00025051,-0.00073001,-0.00025259,0.00004952,-0.00001797 ,0.00005312,-0.00008412,0.00009392,0.00002081,0.00004422,-0.00003177,- 0.00003260,0.00000975,-0.00000972,-0.00006770,0.00000274,-0.00001831,0 .00010858,-0.00010777,-0.00076919,-0.00000172,0.00000203,0.00000576,0. 00001127,-0.00002642,-0.00006385,-0.00003363,0.00002843,0.00001025,-0. 00017993,-0.00045604,0.00020753,0.00175916,0.00025496,-0.00129669,0.00 042733,-0.00261676,0.00306324,0.00168253,0.00030305,-0.00213150,0.0022 9017,-0.00386208,-0.00417591,-0.15594390,0.09254984,-0.11221900,-0.013 30625,0.00057879,-0.01098242,0.00109960,0.00353109,-0.00604438,-0.0011 5996,0.00116588,-0.00159067,-0.00091436,-0.00050355,0.00094770,-0.0000 7776,0.00022191,0.00007420,0.00006597,-0.00045339,0.00019078,0.0000295 3,0.00002175,0.00001185,-0.00000207,0.00001126,0.00000787,-0.00000247, 0.00000033,-0.00001197,-0.00000251,0.00001210,0.00000721,-0.00000358,- 0.00000474,0.00000954,-0.00000090,-0.00001442,0.00000045,0.00000270,-0 .00000246,-0.00000767,-0.00000864,-0.00000219,-0.00000319,0.00000432,0 .00000073,0.00000131,0.00002144,-0.00000286,-0.00005310,0.16460233,0.0 0006304,0.00003527,-0.00010586,-0.00014408,0.00353084,0.00032603,-0.00 026796,0.00043822,-0.00061049,0.00013028,0.00003120,0.00021034,0.00000 295,0.00008443,-0.00015681,0.00000605,0.00001124,-0.00002721,-0.000002 75,-0.00000946,0.00001226,0.00003883,-0.00001814,-0.00002200,0.0000295 8,0.00006181,-0.00014633,-0.00000411,0.00000524,0.00001443,-0.00000260 ,-0.00001497,-0.00001297,-0.00001153,0.00002918,0.00002374,-0.00006890 ,0.00000148,-0.00003668,0.00007753,-0.00007773,0.00016184,-0.00094688, -0.00069709,-0.00113884,-0.00018829,-0.00549490,-0.00039007,0.02147293 ,-0.01186427,0.01972568,0.08395162,-0.11765068,0.07618968,-0.01048158, 0.01153433,-0.00863359,-0.00285124,0.00028517,-0.00315809,0.00001360,0 .00008013,-0.00019936,-0.00005522,-0.00000497,0.00010945,-0.00008587,0 .00012160,0.00024256,0.00000378,-0.00030171,0.00001424,0.00001153,-0.0 0000351,-0.00002157,-0.00000612,0.00001422,0.00002189,0.00000264,-0.00 000686,-0.00001170,-0.00000608,0.00001671,0.00001906,-0.00000087,-0.00 000371,0.00000327,-0.00000294,-0.00000278,0.00001374,0.00000568,-0.000 00690,-0.00001976,0.00000039,-0.00000004,-0.00000198,-0.00000293,0.000 00479,0.00000107,0.00056730,-0.00053879,0.00114889,-0.09124788,0.12043 752,-0.00024095,-0.00039205,0.00056960,0.00185306,-0.00019538,-0.00128 513,-0.00031254,0.00066588,0.00026013,0.00027998,0.00002691,0.00034857 ,-0.00008191,0.00004909,-0.00021853,-0.00004054,-0.00007096,0.00017653 ,-0.00000423,0.00007694,-0.00004188,-0.00010890,0.00003802,0.00019666, -0.00021778,-0.00030247,0.00147136,0.00002535,-0.00003257,-0.00008841, -0.00001799,0.00010082,0.00011318,0.00005155,-0.00017989,-0.00011377,0 .00055590,0.00051761,-0.00015812,-0.00241251,-0.00039117,0.00017763,0. 00021375,0.00076290,-0.00261184,-0.00040920,-0.00028364,0.00401708,-0. 00358988,0.00200743,0.00239582,-0.11582295,0.07706683,-0.14090439,-0.0 0901916,0.00800080,-0.01074873,-0.00569843,-0.00409777,0.00181193,0.00 103176,-0.00134012,0.00224460,0.00104458,0.00038638,-0.00127193,0.0004 5696,-0.00090609,-0.00155835,-0.00014082,0.00214977,-0.00023551,-0.000 06615,0.00001102,0.00012349,0.00003707,-0.00009112,-0.00013516,-0.0000 1377,0.00004061,0.00007858,0.00003820,-0.00010787,-0.00011693,0.000005 93,0.00002603,-0.00002735,0.00002028,0.00002758,-0.00007800,-0.0000358 3,0.00004213,0.00012122,0.00001005,0.00000515,0.00001468,0.00000092,-0 .00000959,-0.00000521,-0.00008384,-0.00012150,0.00015530,0.13288715,-0 .08355964,0.14537007,0.00403087,0.00005514,0.00237213,-0.00011083,0.00 004178,-0.00013144,-0.00152599,-0.00075562,0.00031889,0.00276535,0.000 71887,0.00215307,-0.00022787,0.00062548,0.00068558,0.00001825,-0.00002 928,-0.00007181,0.00005526,-0.00008293,0.00008569,0.00023218,-0.000123 40,-0.00020457,-0.00438042,0.00048993,-0.00127651,0.00000223,-0.000001 40,-0.00000367,-0.00000327,-0.00004080,-0.00001994,-0.00002475,0.00004 826,-0.00007900,0.00029298,0.00002230,-0.00095955,0.00376634,0.0069984 5,-0.00539244,0.00075249,-0.00283045,0.00049519,0.00066073,0.00057754, -0.00041665,-0.00017859,0.00043517,0.00044394,-0.00075164,0.00013862,- 0.00022436,0.00056049,-0.00145571,0.00027369,0.00083081,0.00131717,-0. 00015901,-0.04006870,-0.00046428,0.00837251,0.00785026,-0.00902058,0.0 0004434,0.00043607,-0.00086426,0.00032571,0.00098458,0.00048835,0.0001 5424,0.00010489,0.00000644,-0.00005428,0.00006063,-0.00002318,0.000030 03,0.00000098,-0.00000603,-0.00000565,0.00000511,-0.00000577,0.0000022 6,0.00001457,0.00001226,-0.00001717,-0.00005575,0.00001731,0.00000530, -0.00000864,0.00000110,0.00000005,-0.00000159,-0.00000381,-0.00000707, 0.00001477,-0.00000563,0.00000813,-0.00004957,0.00001854,-0.00003503,0 .00019945,0.00000181,-0.00019686,0.02532020,-0.00053417,0.00014493,0.0 0042832,0.00012816,0.00032348,0.00022979,-0.00165203,-0.00388663,0.001 41155,-0.00008770,0.00044764,-0.00127303,0.00020885,-0.00004065,0.0001 5543,0.00000503,0.00003709,-0.00003481,0.00000155,-0.00000868,0.000009 33,0.00015739,0.00007471,-0.00009888,0.00070367,0.00097868,-0.00195501 ,-0.00000059,0.00000004,0.00000093,0.00000111,-0.00002070,-0.00003849, -0.00000358,0.00001638,0.00006744,-0.00036279,-0.00022451,-0.00012414, -0.00043068,-0.00501199,0.00155432,-0.00050525,-0.00005671,-0.00057535 ,-0.00018634,0.00008929,0.00000785,0.00017611,-0.00059791,-0.00014734, 0.00000046,0.00115795,-0.00017195,-0.00075579,-0.00188657,-0.00086425, 0.00234029,0.00226596,0.00282388,-0.00287196,-0.34993878,-0.03501278,0 .00000742,-0.01177446,-0.00177162,0.00006655,-0.00054527,-0.00021068,- 0.00015950,0.00070008,0.00032818,0.00003997,-0.00008113,-0.00021116,-0 .00001782,-0.00006089,0.00007480,0.00000691,-0.00002861,-0.00002044,-0 .00000443,-0.00000406,0.00001839,0.00000871,0.00001823,-0.00004761,-0. 00001103,0.00006987,0.00004470,0.00000325,-0.00000192,-0.00000814,-0.0 0000493,-0.00000025,-0.00000287,-0.00001356,0.00001800,0.00000183,0.00 001295,0.00003963,0.00001155,-0.00002768,-0.00002382,0.00013205,0.0035 3350,0.36739883,0.00235978,0.00058761,-0.00252572,0.00023542,0.0001677 8,0.00018219,0.00220064,0.00285110,0.00170899,0.00150745,-0.00548712,- 0.00534694,0.00054285,0.00035596,0.00030656,0.00002870,0.00005450,0.00 001220,0.00002643,0.00002476,-0.00003178,0.00000386,0.00031079,0.00000 329,-0.00183384,-0.00008833,0.00060469,0.00000494,-0.00000553,-0.00001 595,-0.00002626,0.00000409,-0.00003527,-0.00008838,-0.00012423,0.00011 424,-0.00018376,-0.00000560,0.00004733,-0.00091774,-0.02359574,0.00271 099,0.00070175,-0.00053550,0.00116653,-0.00006310,0.00021778,-0.000181 94,-0.00010546,0.00004303,-0.00001264,-0.00017141,-0.00015317,0.000069 63,0.00099217,0.00033918,0.00082877,-0.00442556,-0.00217978,-0.0054367 5,0.00266048,-0.03507916,-0.05670615,0.00216962,0.02564574,0.00404153, 0.00030276,0.00147883,-0.00048307,0.00052204,0.00007480,0.00022180,-0. 00002942,-0.00005270,0.00017038,0.00002945,0.00004297,-0.00003499,-0.0 0000606,-0.00000096,0.00002548,0.00001084,-0.00001326,-0.00003207,-0.0 0000121,-0.00001625,0.00002531,0.00000052,-0.00001665,-0.00007049,-0.0 0001023,0.00000597,0.00002612,-0.00000276,0.00000127,-0.00000112,-0.00 003368,0.00004398,0.00001286,0.00011194,0.00006134,0.00014121,0.000071 07,0.00002187,-0.00001639,-0.00685977,0.03527598,0.05925716,-0.0018588 5,-0.00487308,0.00245965,0.00003389,0.00007847,0.00005208,-0.00007494, 0.00000473,-0.00006126,0.00008523,-0.00021418,0.00004567,-0.00003052,0 .00003347,-0.00002310,0.00000106,0.00000980,-0.00000677,0.00000164,0.0 0000087,0.00000527,0.00002454,-0.00000660,-0.00002124,0.00479832,0.001 12846,0.00105732,-0.00001353,-0.00000266,-0.00000985,0.00000070,-0.000 00694,-0.00000554,-0.00000032,0.00000688,0.00000978,-0.00000344,-0.000 02567,-0.00008809,0.00049132,0.00001108,-0.00025605,-0.00005975,-0.000 16036,0.00018791,-0.00000876,0.00003174,0.00001003,0.00004671,-0.00012 237,-0.00004325,-0.00002713,0.00023420,-0.00005056,0.00009120,-0.00042 134,0.00003680,0.00002177,0.00026288,0.00010777,0.00120544,-0.00009498 ,0.00081893,0.00360978,0.00076349,0.00201244,-0.03588960,-0.03528270,0 .03008550,0.00225239,0.00190168,-0.00275799,-0.00161073,-0.00030485,-0 .00050989,-0.00001624,0.00018244,0.00010420,-0.00029555,-0.00001092,-0 .00000837,0.00003214,-0.00004037,0.00001446,0.00009659,0.00000034,-0.0 0001412,-0.00002927,0.00004290,0.00004870,0.00006172,0.00000173,0.0000 2370,-0.00000116,-0.00000011,-0.00000025,0.00000058,-0.00000062,0.0000 0069,-0.00000413,0.00000425,0.00000190,-0.00001137,-0.00001082,0.00003 193,-0.00114532,0.00008095,-0.00040715,0.02746116,0.00117077,0.0075081 1,-0.00501487,-0.00008807,-0.00014156,-0.00012328,0.00012822,0.0001003 6,0.00011369,0.00007135,-0.00006292,-0.00014204,0.00002254,0.00004922, 0.00002224,0.00000460,-0.00000116,-0.00002362,0.00000979,-0.00002138,0 .00001158,0.00001236,-0.00000461,-0.00002126,0.00001290,-0.00537313,0. 00073029,-0.00001753,0.00001467,0.00006853,0.00000077,-0.00000934,-0.0 0000329,-0.00000725,0.00003024,0.00002003,-0.00004460,-0.00000689,0.00 006017,-0.00018005,-0.00005383,-0.00009621,0.00022106,-0.00000361,0.00 018272,-0.00002007,-0.00003278,-0.00006261,-0.00000033,0.00015626,0.00 010425,0.00002341,-0.00033967,0.00008323,0.00011285,0.00066180,0.00012 010,-0.00030470,-0.00037158,-0.00034755,-0.00019527,0.00073455,0.00095 265,0.00144748,-0.00119811,-0.00537752,-0.03467109,-0.26421818,0.14470 071,-0.00436906,-0.00597070,0.01696586,-0.00014949,0.00017981,0.000319 81,-0.00003658,-0.00049919,0.00041444,0.00001572,0.00034596,-0.0001318 6,-0.00004603,0.00007464,0.00012879,0.00000728,0.00005081,-0.00001325, 0.00002940,-0.00001684,-0.00005454,0.00001646,0.00001953,-0.00008597,- 0.00000006,-0.00000015,-0.00000162,-0.00000237,0.00000344,0.00000054,0 .00000696,-0.00001248,0.00000415,-0.00000119,0.00000852,-0.00004748,0. 00009983,0.00019510,-0.00020861,0.03677149,0.26784827,0.00153605,0.018 43192,-0.00876138,0.00001273,0.00003810,0.00002410,-0.00005685,0.00000 746,-0.00012839,0.00020497,0.00024271,-0.00067322,0.00005407,0.0000156 0,0.00018299,0.00000507,0.00000288,-0.00001418,0.00000153,-0.00000719, 0.00000474,0.00001770,-0.00000681,-0.00000937,0.00126292,-0.00403172,0 .00085770,-0.00001409,0.00001008,0.00003742,0.00000013,-0.00000485,-0. 00000796,-0.00000637,0.00001493,0.00001479,-0.00001520,0.00002171,-0.0 0001841,0.00008132,-0.00048972,0.00021864,-0.00009936,-0.00000260,0.00 002112,-0.00001280,0.00001671,0.00000845,0.00003016,-0.00005293,-0.000 02129,-0.00001236,0.00013088,-0.00004164,-0.00001316,-0.00024599,-0.00 002584,0.00011605,0.00016645,0.00016424,0.00014621,0.00172605,0.000710 21,0.00224434,-0.00215462,-0.00455806,0.03028280,0.14568218,-0.1500156 6,-0.00253685,-0.00660243,0.01116389,-0.00044883,0.00102620,-0.0002328 5,0.00022045,-0.00123758,-0.00061861,-0.00007868,0.00027632,-0.0000489 3,-0.00000026,-0.00001703,0.00003981,0.00002234,0.00011515,-0.00002290 ,-0.00000957,-0.00000061,0.00004536,0.00001975,0.00002403,-0.00002051, -0.00000046,-0.00000016,-0.00000124,-0.00000354,0.00000502,0.00000103, 0.00000494,0.00000868,0.00000723,-0.00000624,-0.00000295,0.00001967,-0 .00012125,0.00010265,-0.00052394,-0.03325234,-0.15192664,0.15461703,-0 .00018107,-0.00000070,0.00004351,-0.00002024,-0.00002960,-0.00002723,0 .00002631,0.00002010,0.00003104,0.00001565,-0.00002667,-0.00000166,0.0 0000356,0.00000942,-0.00000313,0.00000079,-0.00000022,-0.00000465,0.00 000182,-0.00000405,0.00000192,0.00000096,-0.00000002,-0.00000369,-0.00 008250,-0.00003854,0.00010139,-0.00018040,-0.00004442,0.00009526,0.000 00011,-0.00000153,-0.00000026,-0.00000172,0.00000544,0.00000429,-0.000 00660,0.00000016,0.00001473,-0.00006085,0.00002643,-0.00006070,0.00005 697,-0.00001794,0.00003476,-0.00000059,-0.00000163,-0.00001481,-0.0000 0154,0.00003414,0.00002539,0.00000326,-0.00007081,0.00001764,0.0000249 9,0.00013874,0.00002711,-0.00006877,-0.00007979,-0.00008064,0.00005203 ,-0.00005671,0.00012588,0.00021085,0.00004506,-0.00010866,0.00009994,- 0.00012109,0.00019543,-0.00317888,-0.00019635,-0.00104607,0.00336660,- 0.00434058,-0.00067468,-0.04243923,0.03578125,0.00938979,0.00291468,0. 00812544,0.00093097,0.00673496,0.00079684,0.00298162,-0.00079553,-0.00 016003,0.00001343,0.00586902,-0.00011406,0.00213613,0.00039293,0.00043 125,0.00003538,0.00000008,0.,-0.00000032,-0.00000034,0.00000069,0.0000 0027,0.00000234,-0.00000345,0.00000085,0.00000079,0.00000163,-0.000011 55,-0.00003235,0.00000288,-0.00001547,0.00082158,-0.00002946,0.0004678 8,0.03109828,-0.00007651,0.00026719,0.00019051,-0.00000745,-0.00001248 ,-0.00001077,0.00001257,0.00000915,0.00001385,0.00000167,-0.00000806,- 0.00000138,0.00000200,0.00000280,-0.00000207,0.00000020,0.,-0.00000092 ,0.00000056,-0.00000068,0.00000030,-0.00000151,0.00000001,0.00000002,- 0.00013679,0.00001794,0.00038316,0.00003229,-0.00005192,-0.00018132,-0 .00000002,-0.00000036,0.00000048,-0.00000057,0.00000080,0.00000107,-0. 00000060,0.00000099,0.00000684,-0.00001872,0.00000177,-0.00001809,0.00 002062,0.00000001,0.00001821,-0.00000121,-0.00000370,-0.00000560,-0.00 000030,0.00001364,0.00000923,0.00000237,-0.00003165,0.00000859,0.00001 128,0.00006254,0.00001186,-0.00003082,-0.00003556,-0.00003519,-0.00001 028,0.00002216,0.00009979,0.00010061,0.00005549,-0.00028010,0.00003924 ,-0.00006949,-0.00048398,0.00006829,-0.00025514,-0.00143159,0.00264821 ,-0.01403565,-0.00479137,0.03595351,-0.34062784,-0.03621027,0.00063371 ,-0.00635362,0.00088522,0.00086760,0.00166212,-0.00134321,-0.00019649, 0.00044039,0.00036907,-0.00028761,-0.00026498,0.00356381,0.00002517,-0 .00026586,0.00018899,0.00000006,0.00000003,-0.00000006,-0.00000017,0.0 0000019,0.00000015,0.00000045,-0.00000115,0.00000056,0.,0.00000072,-0. 00000453,0.00000117,0.00000866,-0.00001529,0.00004504,0.00027381,-0.00 132940,-0.03933784,0.35918503,0.00004086,-0.00011506,-0.00020184,0.000 07382,0.00011747,0.00010346,-0.00010937,-0.00007930,-0.00011657,-0.000 03819,0.00005126,0.00003980,-0.00001421,-0.00002794,-0.00000780,-0.000 00413,-0.00000054,0.00002192,-0.00000866,0.00001778,-0.00001046,-0.000 01377,0.00000461,0.00001996,0.00000464,-0.00006700,0.00001449,0.000067 07,0.00014688,-0.00048493,-0.00000059,0.00000934,0.00000304,0.00000610 ,-0.00002599,-0.00001894,0.00004277,0.00000744,-0.00004296,0.00011924, -0.00003411,0.00015405,-0.00020023,0.00000996,-0.00014697,0.00001207,0 .00002301,0.00005171,0.00000356,-0.00013254,-0.00009008,-0.00001816,0. 00028517,-0.00007008,-0.00009382,-0.00055670,-0.00010096,0.00026546,0. 00031941,0.00030712,0.00005084,0.00012661,-0.00031156,-0.00009249,-0.0 0022654,0.00045061,0.00020287,0.00063735,-0.00077728,-0.00100847,-0.00 052242,0.00060335,-0.00335147,0.02341750,0.00817472,0.00937542,-0.0345 3005,-0.06218090,0.00365097,-0.02979552,-0.00043144,0.00298881,-0.0011 4131,-0.00423379,0.00000341,0.00022926,-0.00090985,0.00222913,0.002635 00,-0.00362043,0.00018721,-0.00152678,0.00020672,0.00000015,0.00000010 ,0.00000151,0.00000227,-0.00000266,-0.00000069,-0.00000649,0.00001127, -0.00000427,-0.00000045,-0.00000712,0.00004149,-0.00000990,-0.00000275 ,0.00001853,0.00041871,-0.00136851,-0.00241767,-0.01310160,0.04083829, 0.06469622,0.00000728,0.00002650,0.00000631,0.00000732,0.00001158,0.00 001031,-0.00001165,-0.00000854,-0.00001104,-0.00000459,0.00000666,0.00 000509,-0.00000098,-0.00000312,-0.00000154,-0.00000064,-0.00000032,0.0 0000293,-0.00000111,0.00000228,-0.00000156,-0.00000230,0.00000100,0.00 000293,-0.00026046,0.00005977,0.00008664,0.00054665,0.00001042,0.00014 120,-0.00000012,0.00000144,0.00000064,0.00000072,-0.00000371,-0.000002 58,0.00000732,0.00000136,-0.00000480,0.00001040,-0.00000608,0.00001932 ,-0.00002053,0.00000169,-0.00001592,0.00000259,0.00000226,0.00000532,- 0.00000046,-0.00001183,-0.00000820,-0.00000233,0.00002733,-0.00000675, -0.00001060,-0.00005502,-0.00001024,0.00002818,0.00003143,0.00003113,0 .00001508,0.00002665,-0.00001489,-0.00003575,-0.00005613,0.00003055,0. 00000416,0.00000629,0.00002373,0.00027768,-0.00042094,0.00008123,0.006 83239,0.00141778,0.00285832,0.00291551,-0.00532185,0.00559275,-0.04385 410,-0.02301614,0.03419625,0.00342571,0.00302376,-0.00308686,0.0056475 9,0.00132614,0.00146807,-0.00075165,0.00017249,-0.00006707,-0.00368033 ,-0.00029194,-0.00127061,0.00000008,0.00000003,0.00000020,0.00000034,- 0.00000030,-0.00000004,-0.00000058,0.00000112,-0.00000044,0.00000065,- 0.00000060,0.00000344,-0.00000058,0.00000036,0.00000031,-0.00001608,0. 00000303,-0.00000453,-0.00405317,-0.00048003,-0.00129158,0.03334831,0. 00000254,-0.00001676,-0.00001059,0.00000223,0.00000301,0.00000298,-0.0 0000211,-0.00000202,-0.00000311,-0.00000118,0.00000355,-0.00000292,0.0 0000051,-0.00000067,0.00000081,-0.00000018,-0.00000018,0.00000105,-0.0 0000034,0.00000067,-0.00000046,-0.00000060,0.00000030,0.00000116,0.000 04968,-0.00003781,-0.00027499,0.00014907,-0.00003627,-0.00039325,-0.00 000004,0.00000052,0.00000009,0.00000017,-0.00000112,-0.00000086,0.0000 0261,0.00000101,-0.00000216,0.00000613,-0.00000180,0.00000811,-0.00000 794,0.00000437,-0.00000337,-0.00000094,-0.00000053,0.00000151,0.000000 80,-0.00000431,-0.00000344,0.00000010,0.00000755,-0.00000167,-0.000001 76,-0.00001418,-0.00000233,0.00000603,0.00000829,0.00000802,0.00001066 ,0.00000379,-0.00003912,-0.00000131,0.00002914,0.00000285,-0.00000745, 0.00003415,0.00005278,0.00004563,0.00054011,-0.00030594,0.00130768,-0. 00022312,-0.00261640,0.00199930,0.01115009,-0.01068571,-0.02292111,-0. 18012173,0.14285177,-0.00424778,-0.01422905,0.02322112,0.00156266,-0.0 0469619,-0.00263321,0.00012326,-0.00021173,-0.00068316,-0.00074526,0.0 0051292,0.00133946,0.00000002,0.,0.00000007,0.00000006,-0.00000003,-0. 00000004,-0.00000019,0.00000044,-0.00000009,-0.00000048,-0.00000021,0. 00000165,-0.00000015,0.00000060,0.00000111,0.00000128,-0.00001265,-0.0 0001317,-0.00046808,0.00083559,0.00008980,0.02344889,0.18706330,0.0000 0727,-0.00007672,-0.00002700,-0.00003417,-0.00005232,-0.00004707,0.000 04625,0.00003516,0.00004964,0.00001881,-0.00003065,-0.00001092,0.00000 510,0.00001353,0.00000597,0.00000211,0.00000041,-0.00001189,0.00000417 ,-0.00000948,0.00000572,0.00000964,-0.00000261,-0.00001167,0.00006741, -0.00023505,-0.00048688,0.00009454,0.00016391,0.00013497,0.00000039,-0 .00000510,-0.00000228,-0.00000295,0.00001408,0.00000991,-0.00002449,-0 .00000543,0.00001751,-0.00005321,0.00003867,-0.00007288,0.00009463,-0. 00001569,0.00005994,-0.00000328,-0.00000609,-0.00002382,-0.00000289,0. 00006126,0.00004271,0.00000625,-0.00012592,0.00002963,0.00003941,0.000 24361,0.00004367,-0.00011375,-0.00014031,-0.00013298,0.00000142,-0.000 11306,0.00008836,0.00006074,0.00016102,-0.00019175,0.00004273,-0.00007 308,-0.00012965,-0.00004745,0.00150269,0.00000402,0.00283770,-0.003104 12,-0.00284787,0.00310661,0.01914745,-0.01547084,0.03411469,0.14365033 ,-0.22561125,-0.00055974,-0.00676844,0.00752271,0.00142389,-0.00164592 ,0.00085670,-0.00009266,-0.00077636,-0.00010535,-0.00112304,-0.0004499 4,0.00055733,-0.00000011,-0.00000009,-0.00000081,-0.00000101,0.0000013 3,0.00000032,0.00000338,-0.00000531,0.00000182,0.00000120,0.00000325,- 0.00001952,-0.00000291,-0.00000198,-0.00000077,-0.00000336,0.00000374, 0.00000155,-0.00128636,0.00002534,0.00080195,-0.03845610,-0.15120888,0 .23460924,0.00004606,0.00003989,0.00003986,0.00000834,0.00001353,0.000 01194,-0.00001388,-0.00001038,-0.00001461,-0.00000797,0.00000115,0.000 00733,-0.00000208,-0.00000296,-0.00000591,-0.00000063,-0.00000034,0.00 000290,-0.00000130,0.00000217,-0.00000158,-0.00000252,0.00000066,0.000 00256,0.00008925,0.00001177,0.00003769,0.00053479,0.00008756,0.0001231 5,-0.00000007,0.00000149,0.00000064,0.00000084,-0.00000336,-0.00000248 ,0.00000693,0.00000084,-0.00000436,0.00000946,-0.00000209,0.00001876,- 0.00002351,0.00000326,-0.00001595,0.00000095,0.00000208,0.00000657,0.0 0000115,-0.00001625,-0.00001073,-0.00000135,0.00003370,-0.00000750,-0. 00001183,-0.00006402,-0.00001240,0.00003216,0.00003767,0.00003657,0.00 000936,0.00002125,-0.00003033,-0.00002922,-0.00001212,0.00003020,-0.00 025604,0.00002788,0.00008472,0.00005222,0.00032142,-0.00015196,0.00699 293,0.00077710,0.00307852,-0.00069833,-0.00015202,0.00005503,0.0056177 1,-0.00009967,0.00212933,0.00344311,-0.00476901,-0.00035597,-0.0433313 9,0.03605957,0.01010975,0.00325638,0.00780461,0.00084161,-0.00357799,- 0.00055093,-0.00120278,0.00000008,0.00000004,0.00000023,0.00000038,-0. 00000033,-0.00000006,-0.00000067,0.00000112,-0.00000051,-0.00000026,-0 .00000089,0.00000492,0.00000432,0.00000017,0.00000284,0.00000863,-0.00 000226,-0.00000354,-0.00102396,-0.00006732,-0.00028382,0.00057476,-0.0 0020484,0.00006209,0.03246326,0.00000577,-0.00006067,-0.00001492,-0.00 002389,-0.00003668,-0.00003299,0.00003294,0.00002508,0.00003571,0.0000 1419,-0.00002001,-0.00000840,0.00000328,0.00000894,0.00000407,0.000001 46,0.00000046,-0.00000818,0.00000294,-0.00000633,0.00000387,0.00000620 ,-0.00000175,-0.00000790,0.00001964,-0.00005500,-0.00002723,-0.0000583 8,0.00016501,0.00038642,0.00000026,-0.00000358,-0.00000145,-0.00000204 ,0.00000952,0.00000690,-0.00001678,-0.00000387,0.00001309,-0.00004013, 0.00002134,-0.00005229,0.00006711,-0.00001079,0.00004296,-0.00000214,- 0.00000453,-0.00001657,-0.00000220,0.00004291,0.00002992,0.00000447,-0 .00008888,0.00002106,0.00002796,0.00017250,0.00003112,-0.00008106,-0.0 0009951,-0.00009500,-0.00000801,-0.00006704,0.00008499,0.00003038,0.00 005015,-0.00009006,0.00004118,-0.00005805,-0.00022279,-0.00008605,-0.0 0013717,0.00039945,0.00081156,0.00141925,-0.00113399,-0.00012306,0.000 58132,0.00005468,-0.00034923,-0.00015833,0.00356121,0.00266701,-0.0131 1099,-0.00535537,0.03582660,-0.34192253,-0.04234462,0.00048943,-0.0046 6661,0.00095269,-0.00013846,0.00009829,-0.00096177,-0.00000007,-0.0000 0006,-0.00000057,-0.00000073,0.00000088,0.00000025,0.00000234,-0.00000 377,0.00000131,0.00000084,0.00000226,-0.00001383,-0.00000097,-0.000001 22,-0.00000183,0.00000096,0.00000471,0.00000816,-0.00007027,-0.0000805 7,-0.00005896,0.00017959,-0.00065552,-0.00031036,-0.03879518,0.3579173 0,0.00000799,-0.00013395,-0.00001798,-0.00002749,-0.00004303,-0.000038 26,0.00004090,0.00003126,0.00004434,0.00001792,-0.00001706,-0.00002040 ,0.00000550,0.00000993,0.00000645,0.00000152,0.00000070,-0.00000874,0. 00000328,-0.00000670,0.00000429,0.00000644,-0.00000186,-0.00000805,0.0 0000435,0.00001253,0.00005156,0.00017103,-0.00018161,-0.00004607,0.000 00031,-0.00000402,-0.00000169,-0.00000231,0.00001028,0.00000758,-0.000 01798,-0.00000360,0.00001512,-0.00004781,0.00001851,-0.00006018,0.0000 7816,-0.00000879,0.00005254,-0.00000331,-0.00000646,-0.00001924,-0.000 00264,0.00004973,0.00003387,0.00000567,-0.00010591,0.00002542,0.000034 16,0.00020739,0.00003798,-0.00009949,-0.00012032,-0.00011560,-0.000008 07,-0.00007104,0.00009663,0.00003766,0.00007112,-0.00011836,0.00009149 ,-0.00013686,-0.00056311,-0.00002930,-0.00121850,0.00056332,0.00309172 ,-0.00086961,-0.00440322,0.00003309,0.00019030,-0.00089086,0.00219009, 0.00256156,-0.00357199,-0.00287635,0.02457808,0.00627412,0.01018072,-0 .04336132,-0.06429640,0.00336980,-0.02870331,0.00032659,-0.00132103,0. 00078027,0.00120453,-0.00000004,-0.00000008,-0.00000065,-0.00000086,0. 00000104,0.00000027,0.00000287,-0.00000434,0.00000169,0.00000067,0.000 00260,-0.00001607,0.00000040,-0.00000069,-0.00000383,0.00000262,-0.000 00426,0.00001665,-0.00028719,-0.00008638,0.00008874,-0.00006651,0.0012 3275,0.00041484,-0.01323647,0.04512064,0.06406641,0.00017418,-0.000153 27,0.00006838,-0.00002237,-0.00003518,-0.00003074,0.00002991,0.0000219 3,0.00003306,0.00000824,-0.00002744,-0.00000241,0.00000606,0.00000844, -0.00000183,0.00000071,-0.00000109,-0.00000357,0.00000131,-0.00000365, 0.00000108,-0.00000237,0.00000005,-0.00000160,-0.00000033,0.00063715,0 .00039977,-0.00017202,0.00007194,0.00000916,-0.00000001,-0.00000068,0. 00000058,-0.00000175,0.00000399,0.00000307,-0.00000092,0.00000584,0.00 001922,-0.00008538,0.00001718,-0.00004131,0.00005473,-0.00000615,0.000 03087,-0.00000350,-0.00000623,-0.00001612,-0.00000208,0.00004049,0.000 02738,0.00000447,-0.00008602,0.00002004,0.00002765,0.00016414,0.000032 45,-0.00007572,-0.00009131,-0.00008759,0.00007786,-0.00003132,0.000060 19,-0.00030557,-0.00008926,0.00000621,0.00005924,-0.00017111,-0.000132 90,-0.00335303,-0.00022805,-0.00063982,0.00448434,0.00234741,-0.003175 35,0.00553789,0.00133917,0.00156400,-0.00081287,0.00010241,-0.00019105 ,0.00689733,0.00130782,0.00269732,0.00295345,-0.00503993,0.00577851,-0 .04553121,-0.02382147,0.03360904,0.00036973,-0.00024212,0.00031928,0.0 0000023,0.00000004,-0.00000023,-0.00000037,0.00000072,0.00000029,0.000 00245,-0.00000340,0.00000060,0.00000092,0.00000221,-0.00001314,0.00000 209,-0.00000183,0.00000914,-0.00005410,-0.00002655,-0.00002459,0.00042 763,0.00018639,-0.00009267,-0.00094426,-0.00010757,-0.00024452,-0.0041 6957,-0.00043851,-0.00135314,0.03441494,-0.00003096,0.00075091,0.00018 826,0.00005705,0.00009575,0.00008158,-0.00009444,-0.00006493,-0.000094 43,-0.00002471,0.00004938,0.00001628,-0.00001034,-0.00001903,-0.000007 52,-0.00000276,0.00000031,0.00001340,-0.00000592,0.00001102,-0.0000055 6,-0.00000640,0.00000155,0.00000997,-0.00022945,0.00007722,0.00068943, 0.00002768,-0.00024979,-0.00008370,-0.00000016,0.00000524,0.00000090,0 .00000480,-0.00001514,-0.00001179,0.00001378,-0.00000089,-0.00002672,0 .00007217,-0.00001550,0.00006599,-0.00013632,-0.00002809,-0.00012563,0 .00001941,0.00003074,0.00003961,-0.00000315,-0.00009951,-0.00006403,-0 .00002081,0.00023184,-0.00005887,-0.00008337,-0.00045799,-0.00008606,0 .00022318,0.00025981,0.00025154,-0.00001591,0.00002789,-0.00000337,0.0 0016021,0.00032144,-0.00082944,-0.00005693,-0.00001369,0.00017150,-0.0 0067621,-0.00024798,0.00159034,-0.00432918,-0.01466367,0.02385138,0.00 151028,-0.00488151,-0.00243408,0.00015370,-0.00042684,-0.00074463,0.00 130535,0.00014716,-0.00277309,0.00212521,0.01113508,-0.01099082,-0.023 59124,-0.17876035,0.14275933,0.00011982,0.00065340,-0.00055080,-0.0000 0004,0.00000003,0.00000099,0.00000174,-0.00000196,-0.00000061,-0.00000 390,0.00000811,-0.00000323,0.00000393,-0.00000540,0.00002902,0.0000060 4,0.00000484,-0.00001573,-0.00001923,0.00009155,0.00005601,-0.00020567 ,-0.00076249,0.00124308,-0.00011341,0.00006647,0.00009806,-0.00049542, 0.00073425,0.00021189,0.02435486,0.18600899,0.00004753,0.00023411,-0.0 0004303,0.00004354,0.00007140,0.00006158,-0.00006692,-0.00004537,-0.00 006557,-0.00001882,0.00003657,0.00002037,-0.00000815,-0.00001602,-0.00 000455,-0.00000242,0.00000017,0.00001182,-0.00000487,0.00000957,-0.000 00502,-0.00000731,0.00000220,0.00001004,0.00051330,-0.00208529,-0.0010 2153,0.00003376,-0.00027975,-0.00019750,-0.00000016,0.00000467,0.00000 114,0.00000368,-0.00001355,-0.00001012,0.00001512,0.00000098,-0.000019 80,0.00004468,-0.00001159,0.00005524,-0.00010301,-0.00001770,-0.000094 94,0.00001372,0.00002133,0.00002994,-0.00000317,-0.00007445,-0.0000493 6,-0.00001529,0.00016984,-0.00004303,-0.00005956,-0.00033537,-0.000061 01,0.00015932,0.00018870,0.00018159,0.00001124,0.00002262,-0.00001841, -0.00002571,0.00005605,-0.00031758,-0.00004231,0.00036626,0.00018249,- 0.00065598,0.00007049,-0.00083575,-0.00069371,-0.00357108,0.00808438,0 .00147780,-0.00174354,0.00073360,-0.00015608,-0.00070575,-0.00001055,0 .00272804,-0.00257467,-0.00244087,0.00334070,0.01812949,-0.01552088,0. 03343322,0.14385357,-0.22484586,0.00017971,0.00095402,-0.00065535,0.00 000008,0.00000003,0.00000083,0.00000144,-0.00000159,-0.00000042,-0.000 00301,0.00000614,-0.00000248,0.00000281,-0.00000405,0.00002170,0.00000 790,0.00000374,-0.00001607,-0.00001601,0.00005544,0.00001138,0.0000556 4,-0.00038271,0.00037308,-0.00024592,0.00006800,-0.00005079,-0.0013471 7,0.00000223,0.00087025,-0.03863552,-0.15246623,0.23567548,-0.00004026 ,0.00004198,-0.00017503,0.00019740,0.00017311,0.00018992,0.00214244,0. 00199163,0.00180680,-0.00785570,-0.00287114,0.00067588,-0.00016971,-0. 00170976,0.00070667,-0.00017747,0.00058270,0.00066396,0.00015129,0.000 34974,-0.00047985,0.00104902,0.01080038,0.00300970,-0.00005702,-0.0000 7487,-0.00003918,0.00000339,-0.00000466,-0.00001295,0.00003873,0.00012 566,-0.00021146,0.00048241,-0.00098972,0.00165831,-0.06335294,-0.06564 827,-0.00946009,-0.00516959,-0.02771177,-0.00332818,0.00164032,0.00003 557,0.00078527,0.00004050,-0.00004342,-0.00029016,-0.00002315,-0.00009 695,-0.00000883,-0.00010391,0.00002291,0.00008049,0.00086506,0.0001754 8,0.00061835,-0.00385581,-0.00176334,-0.00325345,0.00048085,-0.0006540 8,-0.00085405,-0.00004935,0.00004320,0.00021560,0.00009497,-0.00007688 ,-0.00028208,-0.00004016,0.00026558,0.00007834,0.00001218,0.00000271,- 0.00002050,0.00000471,-0.00001990,-0.00000747,-0.00000342,0.00000199,0 .00000714,0.00000513,-0.00001680,-0.00001384,0.00000150,0.00000690,-0. 00001250,-0.00000063,0.00001536,-0.00000115,-0.00000430,0.00000568,0.0 0001667,-0.00010026,-0.00001984,0.00001235,-0.00002688,-0.00009385,-0. 00012452,0.00009568,0.00005265,0.00012656,0.00000891,0.00001542,0.0000 5083,-0.00030478,0.00017627,0.00077186,0.00001104,-0.00000924,0.000005 29,-0.00000095,-0.00000022,0.00000584,0.00000071,0.00000032,-0.0000030 4,0.00000066,-0.00000213,-0.00000205,-0.00000058,0.00000453,0.00000400 ,0.06894871,0.00001007,0.00003988,-0.00004291,-0.00002983,0.00001037,0 .00001241,0.00153218,-0.00324185,-0.00055296,-0.00033402,0.00074750,-0 .00018196,0.00023008,0.00025195,0.00008519,0.00002094,0.00013070,0.000 08783,-0.00043475,0.00109309,0.00200720,0.00020195,-0.00856869,-0.0030 3285,0.00003723,0.00001381,-0.00012369,-0.00000086,0.00000117,0.000003 40,0.00029531,0.00001276,0.00008154,-0.00047485,0.00116263,-0.00023944 ,-0.06677202,-0.31936829,-0.03710603,-0.00055184,-0.00209728,0.0008604 3,-0.00007622,0.00015065,-0.00007391,-0.00004713,-0.00006729,-0.000070 97,0.00008499,-0.00008410,0.00002592,0.00005824,0.00019868,-0.00010589 ,-0.00039190,-0.00038828,-0.00009051,0.00089267,0.00109848,0.00093400, -0.00000357,0.00025913,-0.00035559,0.00004748,-0.00004611,0.00024210,- 0.00001871,0.00003549,0.00008351,-0.00000706,-0.00011306,0.00003301,0. 00000267,-0.00000386,-0.00001765,-0.00000234,0.00000079,0.00001033,0.0 0000170,-0.00000380,-0.00000479,-0.00000182,0.00000489,0.00000553,0.00 000030,-0.00000032,-0.00000066,-0.00000052,0.00000316,0.00000428,0.000 00137,-0.00000169,-0.00000508,-0.00006631,0.00001883,0.00001497,0.0000 0059,0.00004408,0.00009618,0.00001121,0.00001096,-0.00001574,-0.000010 30,-0.00000725,0.00001144,0.00004545,0.00021178,-0.00005108,-0.0000051 4,0.00000248,-0.00000022,0.00000033,0.00000016,-0.00000183,-0.00000028 ,-0.00000006,0.00000066,-0.00000028,0.00000049,0.00000053,0.,-0.000000 98,-0.00000106,0.07014943,0.34006770,-0.00001220,0.00000508,0.00018039 ,0.00003528,0.00000216,0.00002397,0.00042506,-0.00006246,0.00005387,0. 00271575,0.00089337,0.00048357,0.00023502,0.00037924,0.00021319,0.0014 4724,-0.00083063,-0.00262397,-0.00015725,-0.00073965,0.00380454,-0.005 11525,-0.04144020,-0.01296644,0.00002180,-0.00002748,-0.00002339,0.000 00162,-0.00000246,-0.00000629,-0.00012662,-0.00105783,-0.00025012,-0.0 0097493,0.00429884,-0.00299320,-0.00580859,-0.02484718,-0.05263144,-0. 00277976,0.00479968,0.00004452,-0.00002668,-0.00037637,0.00031062,0.00 000722,-0.00000004,-0.00001284,-0.00002588,0.00000219,-0.00000880,-0.0 0000360,-0.00012195,0.00004880,0.00008389,0.00026401,-0.00000504,-0.00 067560,-0.00005338,-0.00041638,0.00042002,0.00068095,-0.00034094,0.000 09124,-0.00013147,0.00009409,0.00001868,-0.00003903,-0.00007542,-0.000 02131,0.00006031,-0.00002934,-0.00000618,0.00000826,0.00002662,0.00000 434,-0.00000367,-0.00001356,-0.00000128,0.00000442,0.00000477,0.000003 21,-0.00000561,-0.00001019,-0.00000149,-0.00000016,0.00000344,0.000003 24,-0.00000463,-0.00001155,-0.00000250,0.00000328,0.00000912,0.0000131 3,0.00010623,0.00005817,0.00003422,-0.00017093,-0.00002586,-0.00000514 ,-0.00001660,-0.00003077,-0.00000167,-0.00000004,-0.00000323,0.0003782 7,-0.00010378,-0.00020860,-0.00000167,-0.00000303,-0.00000171,-0.00000 092,-0.00000048,0.00000354,0.00000030,-0.00000004,-0.00000147,0.000000 63,-0.00000107,-0.00000152,-0.00000032,0.00000345,0.00000239,0.0032929 2,0.04027194,0.06308386,-0.00013835,-0.00007439,0.00001627,-0.00013672 ,-0.00008415,-0.00026738,0.00042228,0.00001179,0.00048155,0.00336027,0 .00166169,-0.00018499,0.00043369,0.00009305,0.00006060,-0.00003530,-0. 00007193,0.00030063,0.00057129,0.00099162,0.00228185,0.00560367,-0.006 85370,0.00964838,0.00013642,0.00005686,-0.00047141,-0.00000560,0.00000 720,0.00002014,-0.00040322,-0.00026996,0.00068219,0.00040893,-0.000690 68,-0.00047874,-0.12461399,0.08536759,-0.09592084,-0.02206212,0.018377 00,-0.01486489,-0.00555835,-0.00073349,0.00025744,0.00007807,0.0008371 5,0.00051113,-0.00011709,0.00063358,-0.00032062,-0.00039483,-0.0000385 5,-0.00036308,0.00006305,-0.00092405,-0.00010693,0.00006309,-0.0006237 1,-0.00023014,0.00058208,-0.00029249,-0.00288719,0.00001612,-0.0000508 9,0.00088327,-0.00011268,0.00024717,0.00059264,-0.00002012,-0.00070666 ,0.00004098,-0.00000505,-0.00001778,-0.00003837,-0.00000883,0.00002121 ,0.00004158,0.00000622,-0.00001558,-0.00002231,-0.00000839,0.00003131, 0.00002420,-0.00000204,-0.00000615,0.00001278,-0.00000147,-0.00000749, 0.00000954,0.00000783,-0.00000919,-0.00002770,-0.00022920,0.00008246,0 .00013114,-0.00004138,-0.00007799,-0.00019712,-0.00015920,-0.00006620, 0.00007838,0.00007533,-0.00000866,-0.00006468,-0.00009526,-0.00003084, -0.00008560,-0.00000664,0.00001297,-0.00001583,0.00000253,0.00000142,- 0.00001119,-0.00000117,-0.00000033,0.00000462,-0.00000114,0.00000316,0 .00000369,0.00000265,-0.00000781,-0.00000614,0.00506127,-0.00439445,0. 00651580,0.13726335,0.00000268,0.00001575,0.00010804,0.00006445,0.0000 1984,0.00005722,0.00124170,-0.00034473,0.00050407,0.00005113,0.0012308 7,-0.00047894,0.00005709,0.00013431,-0.00002260,-0.00007456,0.00045758 ,0.00028972,-0.00039278,-0.00045751,0.00022846,-0.00505203,0.00704122, -0.00969396,0.00001383,-0.00002602,-0.00008104,0.00000170,-0.00000269, -0.00000700,-0.00000972,0.00012835,-0.00090110,-0.00041366,-0.00009645 ,-0.00067023,0.08669200,-0.14311892,0.10070936,-0.00589283,0.00163407, -0.00170605,-0.00093493,0.00078433,-0.00017054,0.00010713,-0.00008099, -0.00014244,-0.00006120,0.00011482,-0.00010152,-0.00006753,-0.00007504 ,0.00000570,0.00009837,0.00000720,0.00019239,-0.00084151,-0.00053526,- 0.00082854,0.00028715,-0.00015615,-0.00053144,0.00017544,-0.00002328,0 .00004385,0.00002345,-0.00003979,-0.00007344,-0.00000735,0.00005162,-0 .00001330,-0.00000436,0.00000234,0.00001113,0.00000290,-0.00000638,-0. 00000889,-0.00000098,0.00000186,0.00000382,0.00000308,-0.00000574,-0.0 0001142,-0.00000058,0.00000148,0.00000169,0.00000121,-0.00000138,-0.00 001106,-0.00000245,0.00000353,0.00000984,0.00024622,-0.00004990,-0.000 01009,0.00031074,-0.00011140,0.00001740,-0.00007231,0.00003185,0.00001 868,0.00004256,-0.00000171,-0.00002839,0.00001377,-0.00000705,0.000036 08,0.00000381,-0.00000309,-0.00000328,-0.00000030,0.,0.00000305,0.0000 0038,0.00000007,-0.00000159,0.00000075,-0.00000120,-0.00000141,-0.0000 0004,0.00000279,0.00000217,0.01676767,-0.01157869,0.01825675,-0.092380 11,0.14505947,-0.00001513,0.00012187,0.00013150,0.00009123,-0.00003115 ,0.00006826,0.00039571,-0.00022218,0.00020823,-0.00044856,-0.00002209, -0.00007237,0.00006489,-0.00020696,0.00003586,0.00043553,0.00073336,-0 .00138259,-0.00268090,-0.00424857,-0.00222161,-0.01115517,0.01979585,- 0.02891806,0.00002555,-0.00002767,-0.00013756,0.00000091,-0.00000130,- 0.00000354,0.00097356,-0.00001259,-0.00181216,-0.00041221,0.00185427,0 .00215435,-0.08967095,0.09440905,-0.15391256,0.00254392,-0.00350576,0. 00422930,0.00126909,0.00136966,-0.00045218,0.00031976,-0.00042394,0.00 035131,-0.00027069,0.00016270,0.00012234,0.00002080,-0.00021671,0.0001 5379,-0.00001796,0.00027549,0.00004980,-0.00031889,-0.00046107,-0.0002 5578,0.00077604,-0.00065817,0.00087946,-0.00028929,-0.00011626,0.00031 366,0.00001441,0.00004717,-0.00004083,-0.00002231,0.00000065,0.0000121 3,-0.00000567,0.00001307,0.00002575,0.00000294,0.00000072,-0.00001333, -0.00000064,0.00000627,0.00000277,0.00000127,-0.00000345,-0.00000511,- 0.00000046,-0.00000156,0.00000362,0.00000178,-0.00000873,-0.00000717,- 0.00000142,0.00000185,0.00000512,0.00055754,-0.00029750,-0.00019649,-0 .00015811,-0.00051619,-0.00038789,0.00004563,-0.00000563,-0.00007460,0 .00007294,0.00000120,-0.00007484,0.00009149,-0.00000496,-0.00001129,0. 00000080,-0.00000494,-0.00000429,-0.00000074,-0.00000063,0.00000347,0. 00000023,-0.00000020,-0.00000106,0.00000031,-0.00000060,-0.00000098,-0 .00000122,0.00000434,0.00000320,0.00379764,-0.00279759,0.00424262,0.09 396635,-0.10500112,0.17698973\\0.00000014,-0.00000003,0.00000006,0.000 00134,-0.00000044,-0.00000062,0.00000003,0.00000005,0.00000009,0.00000 067,0.00000002,0.00000014,0.00000081,-0.00000005,-0.00000007,0.0000015 0,0.00000034,0.00000079,0.00000095,0.00000037,0.00000064,0.00000091,0. 00000034,0.00000060,-0.00000049,-0.00000017,0.00000003,-0.00000241,-0. 00000025,-0.00000060,0.00000134,0.00000047,0.00000074,0.00000120,0.000 00035,0.00000071,0.00000055,0.00000035,0.00000055,0.00000040,0.0000000 1,0.00000019,0.00000058,-0.00000003,-0.00000007,0.00000091,-0.00000015 ,-0.00000025,0.00000103,-0.00000047,-0.00000040,0.00000070,-0.00000051 ,-0.00000058,0.00000060,0.00000027,-0.00000016,0.00000058,-0.00000019, 0.00000011,0.00000005,0.00000008,0.00000016,-0.00000009,0.00000010,-0. 00000003,-0.00000029,0.00000004,-0.00000004,-0.00000055,0.00000003,-0. 00000019,-0.00000096,-0.00000015,-0.00000022,-0.00000107,-0.00000007,- 0.00000038,-0.00000143,-0.00000038,-0.00000041,-0.00000169,-0.00000017 ,-0.00000053,-0.00000156,-0.00000003,-0.00000053,-0.00000121,-0.000000 19,-0.00000028,-0.00000220,-0.00000009,-0.00000013,0.00000151,0.000000 42,0.00000076,0.00000121,0.00000038,0.00000065,0.00000110,-0.00000018, -0.00000023,0.00000089,-0.00000039,-0.00000065,-0.00000012,0.00000003, 0.00000007,-0.00000027,0.,-0.00000014,-0.00000090,-0.00000005,-0.00000 018,-0.00000157,-0.00000017,-0.00000031,-0.00000181,-0.00000015,-0.000 00037,-0.00000114,-0.00000010,-0.00000022,0.00000032,0.00000035,0.0000 0059,0.00000042,0.00000041,0.00000068\\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 2 hours 45 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 41 minutes 18.5 seconds. File lengths (MBytes): RWF= 1417 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 25 12:32:57 2023.