Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_IR.com Output=isavuconazole_2113413_PBE1PBE_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-99036.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= 99040. 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 27-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=(vtight, maxcycles=200) freq int=ultra fine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=928000) IOp( 3/176=1287000) ---------------------------------------------------------------------- 1/6=200,7=1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-13,75=-5,124=31,174=1000000,175=928000,176=1287000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-13,75=-5,124=31,174=1000000,175=928000,176=1287000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,7=1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.25442 5.33698 7.76611 F -0.1585 7.32128 1.37337 F 2.94746 10.1569 4.83178 O 2.76541 5.91819 5.08248 H 1.81686 5.73693 5.07393 N 4.93027 6.2003 1.5409 N 4.81598 8.22997 2.53793 N 4.71354 7.24219 3.45266 N 1.89531 7.70642 8.77692 N -0.1777 9.18063 15.93773 C 4.9473 7.55327 1.41284 C 4.77314 6.042 2.83804 C 4.43736 7.54757 4.8289 C 2.94958 7.31414 5.17417 C 2.05041 8.07633 4.13879 C 1.29236 7.35174 3.21558 C 0.56424 8.02991 2.24882 C 0.50766 9.42824 2.22734 C 1.30015 10.09347 3.12438 C 2.08332 9.46749 4.04552 C 2.58657 7.83394 6.50263 C 2.23509 7.10874 7.63123 C 1.79901 5.48696 9.3959 C 1.66099 6.8236 9.76395 C 1.27324 7.30699 11.09756 C 1.16763 6.44202 12.19388 C 0.79457 6.91973 13.43934 C 0.52141 8.28297 13.60941 C 0.62986 9.15686 12.51997 C 1.00317 8.66969 11.27844 C 0.13583 8.77931 14.89376 H 5.06565 8.0558 0.4629 H 4.69312 5.10853 3.37598 H 1.31795 6.26957 3.17609 H -0.20293 9.92116 1.56675 H 2.57392 8.91097 6.62854 H 1.63867 4.60848 10.00552 H 1.38867 5.38505 12.085 H 0.71609 6.24642 14.28618 H 0.41932 10.21243 12.65554 H 1.09155 9.33608 10.42748 H 4.69664 8.5923 4.99143 H 5.03762 6.90741 5.48167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.777 estimate D2E/DX2 ! ! R2 R(1,23) 1.6989 estimate D2E/DX2 ! ! R3 R(2,17) 1.3383 estimate D2E/DX2 ! ! R4 R(3,20) 1.3565 estimate D2E/DX2 ! ! R5 R(4,5) 0.9658 estimate D2E/DX2 ! ! R6 R(4,14) 1.411 estimate D2E/DX2 ! ! R7 R(6,11) 1.3591 estimate D2E/DX2 ! ! R8 R(6,12) 1.3162 estimate D2E/DX2 ! ! R9 R(7,8) 1.3502 estimate D2E/DX2 ! ! R10 R(7,11) 1.3195 estimate D2E/DX2 ! ! R11 R(8,12) 1.3497 estimate D2E/DX2 ! ! R12 R(8,13) 1.4365 estimate D2E/DX2 ! ! R13 R(9,22) 1.3361 estimate D2E/DX2 ! ! R14 R(9,24) 1.3448 estimate D2E/DX2 ! ! R15 R(10,31) 1.1616 estimate D2E/DX2 ! ! R16 R(11,32) 1.0812 estimate D2E/DX2 ! ! R17 R(12,33) 1.0803 estimate D2E/DX2 ! ! R18 R(13,14) 1.5451 estimate D2E/DX2 ! ! R19 R(13,42) 1.0886 estimate D2E/DX2 ! ! R20 R(13,43) 1.0937 estimate D2E/DX2 ! ! R21 R(14,15) 1.5689 estimate D2E/DX2 ! ! R22 R(14,21) 1.472 estimate D2E/DX2 ! ! R23 R(15,16) 1.3971 estimate D2E/DX2 ! ! R24 R(15,20) 1.3947 estimate D2E/DX2 ! ! R25 R(16,17) 1.3873 estimate D2E/DX2 ! ! R26 R(16,34) 1.0832 estimate D2E/DX2 ! ! R27 R(17,18) 1.3996 estimate D2E/DX2 ! ! R28 R(18,19) 1.3694 estimate D2E/DX2 ! ! R29 R(18,35) 1.0883 estimate D2E/DX2 ! ! R30 R(19,20) 1.3615 estimate D2E/DX2 ! ! R31 R(21,22) 1.3868 estimate D2E/DX2 ! ! R32 R(21,36) 1.0844 estimate D2E/DX2 ! ! R33 R(23,24) 1.3932 estimate D2E/DX2 ! ! R34 R(23,37) 1.0812 estimate D2E/DX2 ! ! R35 R(24,25) 1.4705 estimate D2E/DX2 ! ! R36 R(25,26) 1.4004 estimate D2E/DX2 ! ! R37 R(25,30) 1.4009 estimate D2E/DX2 ! ! R38 R(26,27) 1.3851 estimate D2E/DX2 ! ! R39 R(26,38) 1.0853 estimate D2E/DX2 ! ! R40 R(27,28) 1.4007 estimate D2E/DX2 ! ! R41 R(27,39) 1.0847 estimate D2E/DX2 ! ! R42 R(28,29) 1.4008 estimate D2E/DX2 ! ! R43 R(28,31) 1.4299 estimate D2E/DX2 ! ! R44 R(29,30) 1.385 estimate D2E/DX2 ! ! R45 R(29,40) 1.0849 estimate D2E/DX2 ! ! R46 R(30,41) 1.0844 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.9617 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.3279 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.3617 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.124 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7969 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.5392 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.3298 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.3337 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.401 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.1519 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4461 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.3105 estimate D2E/DX2 ! ! A13 A(6,12,33) 127.1201 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.5686 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.5369 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5332 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.9894 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.9361 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.859 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.9921 estimate D2E/DX2 ! ! A21 A(4,14,13) 105.108 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2801 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0742 estimate D2E/DX2 ! ! A24 A(13,14,15) 109.3297 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.6931 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.421 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.6755 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.0107 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.0735 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.453 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9658 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.3826 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.7149 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8121 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.3513 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8646 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2243 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.7442 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.5541 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.8943 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.6616 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.3594 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.7565 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2822 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.9555 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.562 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.4793 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.8943 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.388 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5922 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.0125 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.7491 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.72 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.5244 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7894 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1872 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0233 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7443 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.5049 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.7469 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8258 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4899 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6838 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.843 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.966 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1909 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9074 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6553 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.4373 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6551 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7309 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6141 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9035 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9714 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.175 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.9385 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2748 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.8224 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -166.2508 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.0158 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.018 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1929 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.8216 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.6026 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.0837 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.6492 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -174.6088 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2834 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.3522 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.832 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8711 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 174.1032 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -5.5999 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 100.6788 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -19.9258 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -139.6917 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.9671 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 167.4283 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 47.6624 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5938 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.6378 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8277 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.9523 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 67.5349 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -52.0081 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -170.1335 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -173.2782 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 67.1788 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -50.9466 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -53.3468 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -172.8898 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 68.9848 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -4.9998 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.316 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 110.661 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.6553 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -127.3601 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.3236 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 6.7076 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.369 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -111.6152 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 69.3083 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 128.5649 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -50.5116 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -175.9988 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -1.2039 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.5721 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.2228 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 2.5402 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 179.2494 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.8097 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.8995 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.8879 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.9079 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.1308 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.8893 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.2019 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.3168 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.8616 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -169.6197 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.4527 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.8042 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.7233 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.8917 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.7031 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.4367 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.2021 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.6581 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.687 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.7529 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.3267 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.7392 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -172.5813 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 7.3499 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 8.3955 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -171.6732 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6988 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.0365 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.3698 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.8949 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7176 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.2559 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.3492 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.6773 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1233 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8699 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.1541 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.5925 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1482 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9896 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.6005 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.2618 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1683 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8895 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9697 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0276 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0828 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9442 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8589 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1141 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254420 5.336982 7.766106 2 9 0 -0.158497 7.321277 1.373372 3 9 0 2.947461 10.156899 4.831780 4 8 0 2.765406 5.918189 5.082476 5 1 0 1.816856 5.736933 5.073933 6 7 0 4.930272 6.200300 1.540903 7 7 0 4.815978 8.229975 2.537927 8 7 0 4.713542 7.242190 3.452661 9 7 0 1.895308 7.706420 8.776918 10 7 0 -0.177704 9.180630 15.937728 11 6 0 4.947302 7.553268 1.412841 12 6 0 4.773140 6.042005 2.838042 13 6 0 4.437362 7.547573 4.828902 14 6 0 2.949582 7.314135 5.174168 15 6 0 2.050409 8.076325 4.138789 16 6 0 1.292363 7.351739 3.215582 17 6 0 0.564241 8.029913 2.248820 18 6 0 0.507658 9.428240 2.227344 19 6 0 1.300154 10.093475 3.124381 20 6 0 2.083316 9.467494 4.045522 21 6 0 2.586565 7.833935 6.502629 22 6 0 2.235091 7.108738 7.631227 23 6 0 1.799008 5.486960 9.395898 24 6 0 1.660989 6.823599 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193877 27 6 0 0.794566 6.919730 13.439338 28 6 0 0.521406 8.282971 13.609413 29 6 0 0.629857 9.156865 12.519969 30 6 0 1.003167 8.669693 11.278437 31 6 0 0.135828 8.779312 14.893758 32 1 0 5.065652 8.055803 0.462902 33 1 0 4.693115 5.108534 3.375976 34 1 0 1.317947 6.269566 3.176088 35 1 0 -0.202933 9.921155 1.566748 36 1 0 2.573924 8.910972 6.628542 37 1 0 1.638673 4.608484 10.005520 38 1 0 1.388668 5.385049 12.084996 39 1 0 0.716088 6.246416 14.286185 40 1 0 0.419324 10.212427 12.655539 41 1 0 1.091554 9.336076 10.427476 42 1 0 4.696636 8.592298 4.991430 43 1 0 5.037621 6.907410 5.481668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115240 0.000000 3 F 5.685259 5.445026 0.000000 4 O 2.792987 4.926999 4.250018 0.000000 5 H 2.756668 4.484007 4.568698 0.965750 0.000000 6 N 6.830714 5.213466 5.515078 4.160405 4.731846 7 N 6.501142 5.189154 3.530744 4.002990 4.652023 8 N 5.318168 5.297779 3.676485 2.864351 3.644875 9 N 2.600950 7.692785 4.761931 4.195681 4.194894 10 N 9.352233 14.682576 11.578508 11.710761 11.569761 11 C 7.247587 5.111219 4.739979 4.571693 5.148044 12 C 5.579142 5.301211 4.923459 3.013936 3.719125 13 C 4.275408 5.754461 3.004729 2.348325 3.194606 14 C 3.333246 4.909812 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369330 2.461568 2.530177 16 C 5.068734 2.345135 3.635982 2.776727 2.517173 17 C 6.367812 1.338254 4.107979 4.163426 3.848125 18 C 7.104045 2.369034 3.642344 5.056645 4.841778 19 C 6.714198 3.588701 2.373363 4.838813 4.800749 20 C 5.561758 4.095407 1.356550 3.760065 3.878881 21 C 2.818061 5.840159 2.884119 2.391422 2.651611 22 C 1.776988 6.703371 4.199483 2.862651 2.931983 23 C 1.698857 8.459165 6.630117 4.441339 4.329225 24 C 2.559995 8.600002 6.090337 4.894457 4.816784 25 C 3.992767 9.829031 7.084134 6.351102 6.248569 26 C 4.691204 10.936865 8.436148 7.307485 7.184167 27 C 6.068099 12.110207 9.444801 8.644330 8.510234 28 C 6.769522 12.292592 9.297537 9.128876 9.000829 29 C 6.311095 11.324200 8.091947 8.388438 8.279393 30 C 5.000906 10.063697 6.895756 7.004726 6.910792 31 C 8.193991 13.601961 10.537857 10.552818 10.416856 32 H 8.284431 5.353524 5.290409 5.585785 6.098643 33 H 5.027192 5.696033 5.536485 2.698842 3.398648 34 H 4.776501 2.556515 4.528575 2.419281 2.033328 35 H 8.092297 2.607438 4.543236 6.098780 5.821306 36 H 3.764245 6.132705 2.218156 3.373979 3.614483 37 H 2.434097 9.225131 7.698404 5.217396 5.062183 38 H 4.405071 10.994616 8.820971 7.156461 7.032935 39 H 6.760545 12.986954 10.471708 9.434813 9.291762 40 H 7.144515 11.661043 8.222272 9.016422 8.914252 41 H 4.942459 9.359425 5.952307 6.561460 6.491557 42 H 4.925477 6.186934 2.352249 3.299818 4.056236 43 H 3.928245 6.636944 3.917946 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989951 6.908649 6.041992 0.000000 10 N 15.564137 14.331618 13.548385 7.599202 0.000000 11 C 1.359122 1.319468 2.076603 7.972939 15.488264 12 C 1.316175 2.208872 1.349723 6.806059 14.351432 13 C 3.587345 2.420246 1.436514 4.698308 12.139676 14 C 4.285368 3.357375 2.465830 3.774280 11.363008 15 C 4.308375 3.199178 2.873818 4.655441 12.058148 16 C 4.167103 3.694100 3.431133 5.605158 12.936728 17 C 4.786529 4.266248 4.391633 6.670266 13.757210 18 C 5.518180 4.482624 4.895884 6.912825 13.729736 19 C 5.553555 4.022136 4.459687 6.164691 12.930553 20 C 5.005280 3.357341 3.495933 5.052013 12.108636 21 C 5.725421 4.565741 3.765169 2.380438 9.923501 22 C 6.721704 5.818922 4.860138 1.336145 8.894508 23 C 8.486143 7.978597 6.848168 2.306168 7.768277 24 C 8.871033 8.009199 7.023224 1.344809 6.859439 25 C 10.292144 9.309679 8.383571 2.435543 5.389161 26 C 11.300522 10.475907 9.466924 3.715351 4.829731 27 C 12.617226 11.693129 10.732943 4.854758 3.506983 28 C 13.016319 11.875351 11.037067 5.056978 2.591447 29 C 12.156263 10.863880 10.127119 4.208989 3.511950 30 C 10.786085 9.546067 8.777666 2.825139 4.833684 31 C 14.420012 13.223923 12.418410 6.454657 1.161564 32 H 2.150187 2.097237 3.118430 8.904831 16.377676 33 H 2.148416 3.234318 2.135131 6.614145 14.074959 34 H 3.965794 4.060379 3.542959 5.810954 13.174624 35 H 6.339970 5.384491 5.908066 7.829062 14.390069 36 H 6.227695 4.714201 4.177202 2.554796 9.711082 37 H 9.220534 8.886811 7.702674 3.342534 7.706805 38 H 11.152824 10.535017 9.435092 4.072938 5.630586 39 H 13.423997 12.600205 11.590360 5.820154 3.483686 40 H 12.648358 11.208334 10.580906 4.847917 3.491964 41 H 10.175462 8.794304 8.133339 2.454820 5.656682 42 H 4.205042 2.482982 2.047166 4.791882 11.996948 43 H 4.005141 3.234798 2.081820 4.622902 11.903627 11 12 13 14 15 11 C 0.000000 12 C 2.084573 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012028 3.639185 2.540350 1.568903 0.000000 16 C 4.080327 3.738148 3.540081 2.565901 1.397129 17 C 4.487458 4.691886 4.678733 3.841855 2.404752 18 C 4.887676 5.480317 5.074208 4.372208 2.803815 19 C 4.762742 5.343971 4.385098 3.827136 2.379244 20 C 4.335630 4.519639 3.137087 2.580933 1.394680 21 C 5.617633 4.628317 2.511735 1.471999 2.435971 22 C 6.798678 5.527588 3.591044 2.567065 3.628699 23 C 8.826697 7.222120 5.662552 4.741877 5.865595 24 C 9.004072 7.633124 5.708511 4.792411 5.776108 25 C 10.361132 9.059195 7.026062 6.156028 7.044168 26 C 11.478308 10.034511 8.133651 7.294674 8.266480 27 C 12.739043 11.357241 9.370366 8.550596 9.455954 28 C 12.995283 11.794982 9.642245 8.831084 9.595482 29 C 12.024148 10.982206 8.731519 7.920705 8.569114 30 C 10.683286 9.610292 7.392520 6.548906 7.240399 31 C 14.366231 13.203704 11.014613 10.224206 10.946651 32 H 1.081172 3.127657 4.440158 5.217648 4.754393 33 H 3.145669 1.080345 2.850494 3.337376 4.046426 34 H 4.234283 3.479140 3.754443 2.783106 2.174321 35 H 5.670582 6.436249 6.148811 5.454208 3.885401 36 H 5.888957 5.237882 2.927450 2.192307 2.677606 37 H 9.667105 7.953151 6.577863 5.690430 6.827443 38 H 11.456873 9.868759 8.162227 7.342845 8.415645 39 H 13.613744 12.147487 10.246028 9.442318 10.397049 40 H 12.408544 11.520911 9.192515 8.412682 8.930756 41 H 9.965382 9.055633 6.762929 5.927711 6.484902 42 H 3.734798 3.338701 1.088618 2.172393 2.827674 43 H 4.120758 2.794214 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387339 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369402 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565410 4.714138 5.014152 4.262972 2.993184 22 C 4.521693 5.710570 6.129116 5.485838 4.294653 23 C 6.475368 7.685830 8.281874 7.797484 6.674729 24 C 6.579966 7.689944 8.056970 7.409870 6.314188 25 C 7.882124 8.906483 9.152404 8.446109 7.419919 26 C 9.025127 10.089084 10.425202 9.777854 8.740003 27 C 10.244980 11.247811 11.492769 10.804009 9.818134 28 C 10.463904 11.363492 11.439551 10.668658 9.762718 29 C 9.501001 10.332997 10.296927 9.465918 8.603795 30 C 8.174978 9.062889 9.096329 8.282752 7.356512 31 C 11.821816 12.674368 12.688475 11.899618 11.043121 32 H 4.723416 4.842817 5.076628 5.041285 4.870561 33 H 4.077108 5.181943 6.123501 6.035323 5.124439 34 H 1.083196 2.127609 3.396160 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171448 3.402508 36 H 3.965085 4.898679 4.889536 3.911515 2.687453 37 H 7.331346 8.545582 9.220047 8.806236 7.702549 38 H 9.085354 10.218872 10.690972 10.122733 9.043342 39 H 11.140560 12.169720 12.473295 11.820612 10.822007 40 H 9.902450 10.634104 10.458011 9.572512 8.800920 41 H 7.482602 8.299068 8.221411 7.345227 6.459892 42 H 4.035059 4.991480 5.087878 4.156380 2.913786 43 H 4.399947 5.632268 6.120929 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602761 2.546481 1.470548 0.000000 26 C 6.028359 4.733051 3.023157 2.508695 1.400442 27 C 7.222532 5.987069 4.405808 3.777354 2.421372 28 C 7.414371 6.328842 5.215712 4.268020 2.797719 29 C 6.464304 5.538176 4.959328 3.755396 2.420590 30 C 5.100390 4.154077 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620590 5.697881 4.227600 32 H 6.532488 7.764914 9.852326 9.980960 11.315430 33 H 4.652023 5.305644 6.690181 7.276088 8.726483 34 H 3.888768 4.625324 6.287283 6.620013 7.989236 35 H 6.041582 7.115585 9.217670 8.958973 9.992461 36 H 1.084446 2.090032 4.470192 3.875741 4.923070 37 H 4.855129 3.499179 1.081234 2.228360 2.933939 38 H 6.212473 4.850113 2.722134 2.744237 2.163841 39 H 8.161044 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047263 2.660275 2.144579 42 H 2.703930 3.902394 6.118718 5.926247 7.117332 43 H 2.812203 3.537699 5.275177 5.454046 6.772621 26 27 28 29 30 26 C 0.000000 27 C 1.385117 0.000000 28 C 2.410483 1.400703 0.000000 29 C 2.786736 2.424282 1.400836 0.000000 30 C 2.414040 2.788436 2.411451 1.384954 0.000000 31 C 3.717107 2.450983 1.429884 2.453871 3.719521 32 H 12.466542 13.708418 13.911597 12.894242 11.569635 33 H 9.589716 10.943051 11.497975 10.794057 9.420534 34 H 9.020690 10.297133 10.655635 9.803983 8.456226 35 H 11.265818 12.286657 12.175142 11.011391 9.865989 36 H 6.248707 7.315607 7.303408 6.208766 4.913961 37 H 2.893555 4.224391 5.266705 5.294141 4.303209 38 H 1.085315 2.131301 3.387321 3.871898 3.404120 39 H 2.149395 1.084740 2.154873 3.405535 3.873143 40 H 3.871567 3.405437 2.154785 1.084857 2.148793 41 H 3.391386 3.872756 3.399827 2.150304 1.084441 42 H 8.303785 9.454670 9.581120 8.575332 7.292061 43 H 7.761907 9.018214 9.399394 8.603843 7.279079 31 32 33 34 35 31 C 0.000000 32 H 15.266834 0.000000 33 H 12.919086 4.160670 0.000000 34 H 12.041595 4.959568 3.574872 0.000000 35 H 13.380126 5.697017 7.099712 4.270498 0.000000 36 H 8.618320 6.704859 5.434031 4.524814 5.861157 37 H 6.599183 10.709330 7.316455 7.035851 10.140457 38 H 4.580368 12.479031 9.318952 8.952989 11.564731 39 H 2.668597 14.603963 11.668084 11.126411 13.271488 40 H 2.672791 13.224968 11.420390 10.306002 11.110055 41 H 4.601203 10.803948 8.975913 7.876380 8.973880 42 H 10.903763 4.575103 3.840093 4.483981 6.123731 43 H 10.775854 5.148554 2.790802 4.422501 7.202268 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318107 4.675262 2.457550 0.000000 40 H 6.531522 6.317720 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294911 4.957480 2.486795 42 H 2.699555 7.096690 8.458592 10.379807 8.925177 43 H 3.376297 6.107630 7.696518 9.830162 9.149657 41 42 43 41 H 0.000000 42 H 6.565091 0.000000 43 H 6.777232 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332766 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693294795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388440464 Hartrees. 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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 13 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 22 cycles NFock= 22 Conv=0.64D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11904 -24.80391 -24.80316 -19.28378 -14.49491 Alpha occ. eigenvalues -- -14.43906 -14.42241 -14.40919 -14.38957 -10.35794 Alpha occ. eigenvalues -- -10.34570 -10.33588 -10.33083 -10.32277 -10.31813 Alpha occ. eigenvalues -- -10.30617 -10.30374 -10.30090 -10.30078 -10.29209 Alpha occ. eigenvalues -- -10.28835 -10.28530 -10.28296 -10.28068 -10.28058 Alpha occ. eigenvalues -- -10.27719 -10.27288 -10.26333 -10.25864 -10.25026 Alpha occ. eigenvalues -- -8.08663 -6.02353 -6.01992 -6.01745 -1.26368 Alpha occ. eigenvalues -- -1.25877 -1.12290 -1.11178 -1.03600 -0.94463 Alpha occ. eigenvalues -- -0.94025 -0.92187 -0.90953 -0.87953 -0.86810 Alpha occ. eigenvalues -- -0.86611 -0.83981 -0.80959 -0.80647 -0.78288 Alpha occ. eigenvalues -- -0.77577 -0.74881 -0.70085 -0.69062 -0.66488 Alpha occ. eigenvalues -- -0.65882 -0.64507 -0.63989 -0.62964 -0.61615 Alpha occ. eigenvalues -- -0.60519 -0.59666 -0.57960 -0.57015 -0.56177 Alpha occ. eigenvalues -- -0.55118 -0.54408 -0.53068 -0.52550 -0.51770 Alpha occ. eigenvalues -- -0.50460 -0.49256 -0.48932 -0.48490 -0.48208 Alpha occ. eigenvalues -- -0.47614 -0.46981 -0.46549 -0.45948 -0.45641 Alpha occ. eigenvalues -- -0.45122 -0.44557 -0.44144 -0.43588 -0.43279 Alpha occ. eigenvalues -- -0.42473 -0.41198 -0.40756 -0.39762 -0.39452 Alpha occ. eigenvalues -- -0.38642 -0.38052 -0.37955 -0.37220 -0.35215 Alpha occ. eigenvalues -- -0.34810 -0.34222 -0.34038 -0.33249 -0.32580 Alpha occ. eigenvalues -- -0.30336 -0.30095 -0.28843 -0.28320 -0.27658 Alpha occ. eigenvalues -- -0.27313 -0.25435 -0.20156 Alpha virt. eigenvalues -- -0.16269 -0.07931 -0.03336 -0.02269 -0.00465 Alpha virt. eigenvalues -- -0.00110 0.00620 0.01263 0.03374 0.03553 Alpha virt. eigenvalues -- 0.05219 0.06326 0.07098 0.09435 0.09967 Alpha virt. eigenvalues -- 0.10158 0.10691 0.11975 0.13470 0.13836 Alpha virt. eigenvalues -- 0.13938 0.14555 0.15259 0.16076 0.16315 Alpha virt. eigenvalues -- 0.16992 0.17330 0.17447 0.17960 0.18642 Alpha virt. eigenvalues -- 0.19408 0.19869 0.20354 0.21388 0.22161 Alpha virt. eigenvalues -- 0.23123 0.23388 0.24919 0.25629 0.26676 Alpha virt. eigenvalues -- 0.27098 0.28037 0.29078 0.29610 0.31407 Alpha virt. eigenvalues -- 0.31709 0.32734 0.33734 0.34449 0.34850 Alpha virt. eigenvalues -- 0.35790 0.36588 0.38361 0.40079 0.40503 Alpha virt. eigenvalues -- 0.41147 0.43932 0.44274 0.44911 0.46721 Alpha virt. eigenvalues -- 0.47688 0.48438 0.49425 0.49467 0.49873 Alpha virt. eigenvalues -- 0.50568 0.51259 0.52280 0.52932 0.53409 Alpha virt. eigenvalues -- 0.53577 0.53819 0.54379 0.54866 0.55666 Alpha virt. eigenvalues -- 0.56249 0.56476 0.57214 0.57315 0.57540 Alpha virt. eigenvalues -- 0.58473 0.59175 0.59499 0.60003 0.60271 Alpha virt. eigenvalues -- 0.61018 0.61521 0.62386 0.62655 0.63116 Alpha virt. eigenvalues -- 0.64090 0.64405 0.65197 0.66073 0.66675 Alpha virt. eigenvalues -- 0.66867 0.67210 0.67617 0.67874 0.68793 Alpha virt. eigenvalues -- 0.70655 0.71009 0.71351 0.71889 0.72682 Alpha virt. eigenvalues -- 0.72875 0.73047 0.73889 0.74698 0.75942 Alpha virt. eigenvalues -- 0.76433 0.76933 0.77598 0.77694 0.78437 Alpha virt. eigenvalues -- 0.78805 0.78986 0.79811 0.80289 0.81337 Alpha virt. eigenvalues -- 0.81882 0.82526 0.82822 0.83882 0.84379 Alpha virt. eigenvalues -- 0.84802 0.85427 0.85608 0.86169 0.86792 Alpha virt. eigenvalues -- 0.87125 0.87910 0.88541 0.88727 0.88924 Alpha virt. eigenvalues -- 0.89931 0.90264 0.90683 0.91305 0.92834 Alpha virt. eigenvalues -- 0.93068 0.93828 0.94583 0.95438 0.96090 Alpha virt. eigenvalues -- 0.97291 0.98680 0.98940 1.00183 1.01288 Alpha virt. eigenvalues -- 1.01603 1.02685 1.04063 1.05147 1.06158 Alpha virt. eigenvalues -- 1.07335 1.10203 1.10798 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-0.000013 -0.000007 0.017958 4 O 0.000000 0.000000 0.004650 0.008283 -0.000000 0.002719 5 H 0.000000 0.000000 -0.000179 0.000767 -0.000000 -0.000044 6 N 0.000000 -0.043286 -0.030598 0.000063 0.000000 -0.000000 7 N 0.000000 -0.050869 0.002823 -0.000079 -0.000001 -0.000011 8 N 0.000000 0.005713 -0.046322 0.000126 -0.000000 0.000046 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000708 10 N 0.871364 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405901 0.006184 -0.000030 0.000000 -0.000000 12 C 0.000000 0.006358 0.392516 0.001081 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002585 -0.000792 0.000001 -0.001376 14 C 0.000000 0.000002 -0.000425 -0.009145 0.000012 -0.024947 15 C -0.000000 0.000001 0.000123 -0.045274 0.000528 -0.008930 16 C -0.000000 0.000007 0.000049 0.358372 0.005136 -0.000230 17 C -0.000000 0.000004 -0.000000 -0.016369 -0.043217 0.000011 18 C -0.000000 0.000003 0.000000 0.006179 0.366992 -0.000018 19 C 0.000000 0.000001 0.000000 0.000142 -0.031611 0.000194 20 C 0.000000 -0.000001 -0.000006 0.003399 0.002763 -0.000239 21 C -0.000000 -0.000000 0.000040 0.000594 0.000003 0.352725 22 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000000 -0.026878 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000057 24 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000393 25 C 0.001089 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005299 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040872 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241867 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040927 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004841 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.706262 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.524595 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.501206 0.000109 0.000000 -0.000001 34 H -0.000000 0.000000 0.000109 0.545765 -0.000130 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000130 0.540029 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.477286 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000212 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005145 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005391 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000079 42 H 0.000000 -0.000024 -0.000105 -0.000003 -0.000000 0.000570 43 H 0.000000 0.000006 0.001098 -0.000010 -0.000000 0.000092 37 38 39 40 41 42 1 S -0.029002 -0.000006 -0.000000 -0.000000 0.000101 -0.000020 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 0.012191 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002867 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000166 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005223 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028267 9 N 0.004094 0.000012 0.000001 -0.000003 0.015649 0.000001 10 N 0.000000 -0.000000 0.000560 0.000514 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000159 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003911 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375151 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.030378 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005894 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000014 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 0.000079 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000738 21 C -0.000084 0.000000 0.000000 -0.000000 -0.000037 -0.000575 22 C 0.002717 -0.000004 -0.000000 0.000000 -0.000339 0.000154 23 C 0.359240 0.004408 0.000005 0.000002 0.000604 0.000000 24 C -0.006525 -0.010768 -0.000170 -0.000165 -0.011251 0.000000 25 C -0.004829 -0.036889 0.002722 0.002785 -0.036220 0.000000 26 C 0.002407 0.370454 -0.030395 0.000529 0.004411 0.000000 27 C 0.000064 -0.032574 0.378451 0.004031 0.000470 -0.000000 28 C 0.000001 0.003491 -0.036759 -0.038235 0.003337 0.000000 29 C 0.000001 0.000522 0.003975 0.379538 -0.033467 0.000000 30 C -0.000193 0.004664 0.000553 -0.029588 0.376630 -0.000000 31 C 0.000000 -0.000212 -0.005145 -0.005391 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000024 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000105 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000079 0.000570 37 H 0.479341 0.002771 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002771 0.563946 -0.004428 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004428 0.528060 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.524793 -0.003941 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003941 0.510727 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486364 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017939 43 1 S 0.000970 2 F -0.000000 3 F 0.000139 4 O -0.001651 5 H -0.000345 6 N 0.000094 7 N 0.002708 8 N -0.037506 9 N -0.000022 10 N 0.000000 11 C -0.000239 12 C -0.000483 13 C 0.383526 14 C -0.043371 15 C 0.006363 16 C 0.000040 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C 0.000002 21 C -0.001523 22 C 0.001036 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001098 34 H -0.000010 35 H -0.000000 36 H 0.000092 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017939 43 H 0.533512 Mulliken charges: 1 1 S 0.358863 2 F -0.287891 3 F -0.297758 4 O -0.556556 5 H 0.335247 6 N -0.474962 7 N -0.259557 8 N -0.308189 9 N -0.493624 10 N -0.470901 11 C 0.196568 12 C 0.279003 13 C -0.069952 14 C 0.147325 15 C -0.023373 16 C -0.220991 17 C 0.362986 18 C -0.212250 19 C -0.087905 20 C 0.339257 21 C -0.103443 22 C 0.042318 23 C -0.381493 24 C 0.290968 25 C 0.048267 26 C -0.145871 27 C -0.111858 28 C 0.051991 29 C -0.106648 30 C -0.128514 31 C 0.262001 32 H 0.151829 33 H 0.166331 34 H 0.147768 35 H 0.159490 36 H 0.205355 37 H 0.190009 38 H 0.134737 39 H 0.162697 40 H 0.165255 41 H 0.173555 42 H 0.196408 43 H 0.173509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.358863 2 F -0.287891 3 F -0.297758 4 O -0.221309 6 N -0.474962 7 N -0.259557 8 N -0.308189 9 N -0.493624 10 N -0.470901 11 C 0.348396 12 C 0.445334 13 C 0.299965 14 C 0.147325 15 C -0.023373 16 C -0.073223 17 C 0.362986 18 C -0.052760 19 C -0.087905 20 C 0.339257 21 C 0.101911 22 C 0.042318 23 C -0.191484 24 C 0.290968 25 C 0.048267 26 C -0.011133 27 C 0.050840 28 C 0.051991 29 C 0.058608 30 C 0.045041 31 C 0.262001 Electronic spatial extent (au): = 101839.4447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0927 Y= -4.9400 Z= 1.7589 Tot= 5.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4601 YY= -246.1473 ZZ= -218.9627 XY= -6.5158 XZ= 25.3534 YZ= -42.7247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.3966 YY= -30.2906 ZZ= -3.1060 XY= -6.5158 XZ= 25.3534 YZ= -42.7247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1144.0853 YYY= -4791.3186 ZZZ= -5252.3232 XYY= -472.3461 XXY= -1385.8502 XXZ= -1188.2693 XZZ= -63.4529 YZZ= -2332.8206 YYZ= -1888.5507 XYZ= 132.5576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7586.8086 YYYY= -71083.3816 ZZZZ= -106668.8962 XXXY= -8302.1269 XXXZ= -5538.4178 YYYX= -9409.8906 YYYZ= -35200.9456 ZZZX= -2068.7765 ZZZY= -49514.8445 XXYY= -12184.7134 XXZZ= -12797.1349 YYZZ= -34162.2226 XXYZ= -9194.3793 YYXZ= -1215.0400 ZZXY= -737.1681 N-N= 2.813638844046D+03 E-N=-9.732519470861D+03 KE= 1.741028881502D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000000093 0.000000074 2 9 0.000000026 -0.000000200 -0.000000001 3 9 -0.000000266 0.000000120 -0.000000034 4 8 0.000000636 0.000000198 0.000000005 5 1 -0.000000125 -0.000000018 -0.000000014 6 7 0.000000167 -0.000000067 -0.000000262 7 7 -0.000000191 0.000000768 0.000000636 8 7 -0.000000063 0.000000865 0.000000440 9 7 -0.000000248 0.000000155 0.000000400 10 7 -0.000000336 -0.000000046 0.000000779 11 6 0.000000145 0.000000580 -0.000000930 12 6 -0.000000006 -0.000000808 0.000000677 13 6 0.000000182 -0.000000432 -0.000000621 14 6 -0.000000178 0.000000198 -0.000000121 15 6 -0.000000212 0.000000219 0.000000294 16 6 0.000000246 -0.000000323 0.000000097 17 6 -0.000000221 0.000000028 -0.000000233 18 6 0.000000312 0.000000579 0.000000480 19 6 -0.000000823 -0.000000503 -0.000000488 20 6 -0.000000001 -0.000000085 -0.000000026 21 6 -0.000000025 0.000000068 -0.000000341 22 6 0.000000178 -0.000000028 -0.000000090 23 6 0.000000292 0.000000503 -0.000000361 24 6 0.000000121 -0.000000596 -0.000000166 25 6 -0.000000042 0.000000013 0.000000658 26 6 0.000000346 -0.000000055 -0.000000855 27 6 -0.000000216 0.000000145 0.000000517 28 6 -0.000000113 0.000000269 0.000000002 29 6 -0.000000228 -0.000000584 0.000000986 30 6 0.000000057 -0.000000700 -0.000000707 31 6 0.000000104 -0.000000670 -0.000001118 32 1 -0.000000025 0.000000310 0.000000094 33 1 0.000000296 0.000000637 -0.000000325 34 1 0.000000099 -0.000000084 -0.000000020 35 1 -0.000000100 -0.000000254 0.000000164 36 1 -0.000000117 0.000000019 0.000000031 37 1 0.000000194 -0.000000377 0.000000209 38 1 0.000000192 -0.000000262 -0.000000077 39 1 0.000000168 -0.000000281 -0.000000038 40 1 -0.000000298 -0.000000066 0.000000021 41 1 -0.000000173 0.000000012 -0.000000034 42 1 -0.000000089 0.000000565 0.000000133 43 1 0.000000178 0.000000280 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000889 RMS 0.000000166 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01136 0.01156 0.01209 Eigenvalues --- 0.01382 0.01546 0.01547 0.01577 0.01693 Eigenvalues --- 0.01693 0.01755 0.01797 0.01836 0.01958 Eigenvalues --- 0.02044 0.02079 0.02079 0.02141 0.02149 Eigenvalues --- 0.02149 0.02171 0.02183 0.02184 0.02204 Eigenvalues --- 0.02215 0.02217 0.02218 0.02259 0.02264 Eigenvalues --- 0.02272 0.02323 0.02332 0.02457 0.02476 Eigenvalues --- 0.02517 0.02552 0.04438 0.05545 0.05774 Eigenvalues --- 0.06820 0.07625 0.09296 0.12720 0.15937 Eigenvalues --- 0.15962 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16896 0.17751 0.22000 0.22000 0.22054 Eigenvalues --- 0.22968 0.23131 0.23313 0.23475 0.23662 Eigenvalues --- 0.23948 0.24000 0.24833 0.24870 0.24940 Eigenvalues --- 0.24972 0.24975 0.24976 0.24993 0.24998 Eigenvalues --- 0.25000 0.25000 0.26105 0.27705 0.28076 Eigenvalues --- 0.34386 0.34973 0.35015 0.35116 0.35360 Eigenvalues --- 0.35414 0.35428 0.35462 0.35463 0.35502 Eigenvalues --- 0.35611 0.35675 0.35846 0.35853 0.35953 Eigenvalues --- 0.40067 0.41006 0.41718 0.42448 0.42564 Eigenvalues --- 0.43841 0.44122 0.44679 0.45485 0.45515 Eigenvalues --- 0.46092 0.46745 0.46788 0.46982 0.47882 Eigenvalues --- 0.48193 0.50002 0.51789 0.51885 0.53651 Eigenvalues --- 0.54040 0.54104 0.54255 0.56113 0.57598 Eigenvalues --- 0.58631 0.62140 1.26775 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49343 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 -0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78168 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 -0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77893 0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64720 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61718 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55268 0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 -0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 0.00000 0.00000 0.00000 0.00000 1.78240 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 -0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 -0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 -0.00000 0.00000 -0.00000 -0.00000 2.21866 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A23 1.95606 0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 0.00000 0.00000 0.00000 0.00000 1.90816 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.443775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254421 5.336981 7.766106 2 9 0 -0.158510 7.321275 1.373384 3 9 0 2.947476 10.156896 4.831767 4 8 0 2.765409 5.918188 5.082477 5 1 0 1.816859 5.736932 5.073934 6 7 0 4.930272 6.200305 1.540900 7 7 0 4.815977 8.229979 2.537928 8 7 0 4.713543 7.242192 3.452660 9 7 0 1.895308 7.706419 8.776918 10 7 0 -0.177704 9.180630 15.937728 11 6 0 4.947302 7.553274 1.412840 12 6 0 4.773140 6.042007 2.838039 13 6 0 4.437364 7.547572 4.828902 14 6 0 2.949584 7.314134 5.174168 15 6 0 2.050410 8.076324 4.138790 16 6 0 1.292358 7.351737 3.215588 17 6 0 0.564235 8.029911 2.248826 18 6 0 0.507658 9.428238 2.227346 19 6 0 1.300161 10.093473 3.124376 20 6 0 2.083324 9.467492 4.045516 21 6 0 2.586567 7.833934 6.502629 22 6 0 2.235093 7.108737 7.631227 23 6 0 1.799008 5.486959 9.395898 24 6 0 1.660989 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167624 6.442023 12.193877 27 6 0 0.794563 6.919731 13.439338 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003166 8.669692 11.278436 31 6 0 0.135824 8.779314 14.893756 32 1 0 5.065652 8.055811 0.462902 33 1 0 4.693116 5.108536 3.375970 34 1 0 1.317937 6.269564 3.176098 35 1 0 -0.202934 9.921154 1.566752 36 1 0 2.573926 8.910971 6.628542 37 1 0 1.638672 4.608483 10.005520 38 1 0 1.388666 5.385049 12.084996 39 1 0 0.716085 6.246417 14.286185 40 1 0 0.419323 10.212427 12.655537 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696638 8.592297 4.991432 43 1 0 5.037624 6.907408 5.481667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115234 0.000000 3 F 5.685266 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756666 4.484005 4.568701 0.965751 0.000000 6 N 6.830718 5.213476 5.515061 4.160407 4.731848 7 N 6.501142 5.189164 3.530723 4.002991 4.652024 8 N 5.318169 5.297786 3.676470 2.864352 3.644875 9 N 2.600950 7.692777 4.761944 4.195682 4.194893 10 N 9.352233 14.682564 11.578524 11.710761 11.569760 11 C 7.247589 5.111232 4.739959 4.571695 5.148047 12 C 5.579145 5.301218 4.923445 3.013937 3.719126 13 C 4.275409 5.754465 3.004721 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550059 3.618963 2.369331 2.461568 2.530177 16 C 5.068730 2.345136 3.635982 2.776728 2.517171 17 C 6.367808 1.338254 4.107978 4.163426 3.848124 18 C 7.104043 2.369035 3.642343 5.056646 4.841778 19 C 6.714200 3.588701 2.373363 4.838813 4.800750 20 C 5.561761 4.095407 1.356550 3.760065 3.878882 21 C 2.818061 5.840156 2.884127 2.391422 2.651610 22 C 1.776988 6.703366 4.199493 2.862651 2.931982 23 C 1.698857 8.459156 6.630127 4.441339 4.329223 24 C 2.559995 8.599993 6.090350 4.894457 4.816783 25 C 3.992767 9.829021 7.084148 6.351102 6.248568 26 C 4.691204 10.936854 8.436161 7.307484 7.184166 27 C 6.068100 12.110195 9.444816 8.644330 8.510233 28 C 6.769522 12.292580 9.297552 9.128877 9.000828 29 C 6.311095 11.324189 8.091963 8.388438 8.279392 30 C 5.000906 10.063686 6.895771 7.004726 6.910790 31 C 8.193991 13.601947 10.537872 10.552817 10.416855 32 H 8.284434 5.353539 5.290388 5.585787 6.098645 33 H 5.027198 5.696037 5.536475 2.698843 3.398650 34 H 4.776493 2.556515 4.528575 2.419281 2.033323 35 H 8.092294 2.607438 4.543234 6.098780 5.821306 36 H 3.764245 6.132701 2.218168 3.373979 3.614482 37 H 2.434098 9.225122 7.698414 5.217396 5.062182 38 H 4.405071 10.994606 8.820983 7.156461 7.032933 39 H 6.760545 12.986942 10.471722 9.434813 9.291762 40 H 7.144515 11.661031 8.222288 9.016422 8.914251 41 H 4.942458 9.359415 5.952322 6.561459 6.491556 42 H 4.925477 6.186940 2.352240 3.299817 4.056235 43 H 3.928247 6.636948 3.917941 2.510153 3.451027 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989953 6.908648 6.041993 0.000000 10 N 15.564139 14.331616 13.548386 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488264 12 C 1.316176 2.208873 1.349724 6.806062 14.351434 13 C 3.587344 2.420245 1.436514 4.698310 12.139677 14 C 4.285368 3.357373 2.465829 3.774281 11.363008 15 C 4.308373 3.199176 2.873817 4.655440 12.058148 16 C 4.167108 3.694106 3.431138 5.605153 12.936722 17 C 4.786532 4.266253 4.391636 6.670262 13.757204 18 C 5.518176 4.482622 4.895882 6.912824 13.729735 19 C 5.553544 4.022126 4.459681 6.164694 12.930559 20 C 5.005269 3.357328 3.495924 5.052019 12.108643 21 C 5.725421 4.565739 3.765169 2.380439 9.923501 22 C 6.721706 5.818921 4.860139 1.336146 8.894508 23 C 8.486146 7.978597 6.848170 2.306168 7.768277 24 C 8.871036 8.009199 7.023225 1.344809 6.859440 25 C 10.292146 9.309678 8.383572 2.435543 5.389161 26 C 11.300525 10.475906 9.466925 3.715350 4.829730 27 C 12.617229 11.693128 10.732945 4.854758 3.506982 28 C 13.016321 11.875349 11.037067 5.056977 2.591447 29 C 12.156264 10.863878 10.127119 4.208988 3.511951 30 C 10.786085 9.546064 8.777665 2.825137 4.833686 31 C 14.420013 13.223921 12.418410 6.454656 1.161565 32 H 2.150188 2.097237 3.118431 8.904831 16.377675 33 H 2.148415 3.234319 2.135132 6.614149 14.074963 34 H 3.965808 4.060391 3.542969 5.810946 13.174614 35 H 6.339967 5.384489 5.908065 7.829059 14.390065 36 H 6.227694 4.714198 4.177201 2.554797 9.711083 37 H 9.220538 8.886812 7.702676 3.342534 7.706805 38 H 11.152828 10.535017 9.435094 4.072938 5.630586 39 H 13.424000 12.600205 11.590362 5.820154 3.483685 40 H 12.648357 11.208331 10.580906 4.847916 3.491966 41 H 10.175462 8.794300 8.133338 2.454819 5.656684 42 H 4.205042 2.482981 2.047166 4.791882 11.996947 43 H 4.005142 3.234798 2.081821 4.622905 11.903630 11 12 13 14 15 11 C 0.000000 12 C 2.084575 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012027 3.639183 2.540351 1.568902 0.000000 16 C 4.080334 3.738152 3.540084 2.565901 1.397129 17 C 4.487463 4.691888 4.678736 3.841855 2.404752 18 C 4.887672 5.480314 5.074208 4.372208 2.803815 19 C 4.762731 5.343964 4.385096 3.827136 2.379244 20 C 4.335617 4.519630 3.137083 2.580932 1.394680 21 C 5.617632 4.628318 2.511736 1.471999 2.435970 22 C 6.798679 5.527590 3.591045 2.567066 3.628698 23 C 8.826699 7.222123 5.662552 4.741877 5.865594 24 C 9.004073 7.633127 5.708512 4.792412 5.776107 25 C 10.361133 9.059198 7.026063 6.156029 7.044167 26 C 11.478310 10.034514 8.133652 7.294674 8.266479 27 C 12.739044 11.357245 9.370368 8.550596 9.455953 28 C 12.995284 11.794985 9.642247 8.831084 9.595481 29 C 12.024148 10.982208 8.731520 7.920705 8.569113 30 C 10.683284 9.610293 7.392520 6.548905 7.240397 31 C 14.366230 13.203706 11.014614 10.224206 10.946649 32 H 1.081172 3.127658 4.440158 5.217648 4.754393 33 H 3.145670 1.080344 2.850494 3.337377 4.046425 34 H 4.234298 3.479152 3.754450 2.783107 2.174321 35 H 5.670579 6.436246 6.148811 5.454207 3.885401 36 H 5.888955 5.237882 2.927450 2.192307 2.677605 37 H 9.667108 7.953155 6.577864 5.690431 6.827443 38 H 11.456875 9.868762 8.162228 7.342845 8.415643 39 H 13.613746 12.147490 10.246030 9.442319 10.397048 40 H 12.408542 11.520911 9.192515 8.412682 8.930754 41 H 9.965380 9.055633 6.762929 5.927711 6.484901 42 H 3.734798 3.338702 1.088618 2.172393 2.827675 43 H 4.120759 2.794215 1.093720 2.149393 3.477518 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757238 2.406243 1.361505 0.000000 21 C 3.565407 4.714135 5.014151 4.262974 2.993187 22 C 4.521689 5.710566 6.129115 5.485841 4.294657 23 C 6.475363 7.685825 8.281872 7.797487 6.674733 24 C 6.579960 7.689939 8.056969 7.409874 6.314194 25 C 7.882118 8.906477 9.152402 8.446113 7.419925 26 C 9.025121 10.089078 10.425199 9.777857 8.740009 27 C 10.244974 11.247804 11.492767 10.804013 9.818140 28 C 10.463897 11.363485 11.439548 10.668662 9.762724 29 C 9.500994 10.332990 10.296924 9.465922 8.603801 30 C 8.174971 9.062882 9.096326 8.282756 7.356518 31 C 11.821808 12.674359 12.688472 11.899621 11.043127 32 H 4.723425 4.842824 5.076625 5.041273 4.870548 33 H 4.077110 5.181944 6.123498 6.035316 5.124432 34 H 1.083196 2.127610 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088251 2.171447 3.402507 36 H 3.965083 4.898676 4.889535 3.911517 2.687457 37 H 7.331341 8.545577 9.220045 8.806239 7.702554 38 H 9.085347 10.218866 10.690969 10.122736 9.043347 39 H 11.140554 12.169713 12.473293 11.820615 10.822013 40 H 9.902443 10.634097 10.458008 9.572515 8.800926 41 H 7.482595 8.299062 8.221408 7.345231 6.459897 42 H 4.035062 4.991484 5.087880 4.156378 2.913783 43 H 4.399950 5.632271 6.120930 5.447610 4.164666 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602761 2.546481 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400441 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420590 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532487 7.764914 9.852328 9.980961 11.315430 33 H 4.652025 5.305648 6.690186 7.276093 8.726488 34 H 3.888764 4.625318 6.287274 6.620003 7.989226 35 H 6.041580 7.115583 9.217667 8.958970 9.992457 36 H 1.084446 2.090032 4.470192 3.875742 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904137 4.624627 3.405594 41 H 4.460483 3.753360 4.047263 2.660275 2.144580 42 H 2.703929 3.902393 6.118717 5.926247 7.117331 43 H 2.812205 3.537701 5.275179 5.454049 6.772624 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788436 2.411451 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719521 32 H 12.466543 13.708419 13.911596 12.894240 11.569633 33 H 9.589722 10.943057 11.497981 10.794061 9.420537 34 H 9.020680 10.297122 10.655624 9.803972 8.456215 35 H 11.265814 12.286653 12.175137 11.011386 9.865984 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154873 3.405534 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391386 3.872757 3.399827 2.150305 1.084442 42 H 8.303784 9.454670 9.581119 8.575331 7.292060 43 H 7.761910 9.018217 9.399397 8.603845 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266833 0.000000 33 H 12.919091 4.160671 0.000000 34 H 12.041584 4.959584 3.574880 0.000000 35 H 13.380119 5.697015 7.099709 4.270498 0.000000 36 H 8.618320 6.704857 5.434032 4.524810 5.861155 37 H 6.599184 10.709333 7.316462 7.035842 10.140454 38 H 4.580369 12.479032 9.318958 8.952979 11.564726 39 H 2.668597 14.603964 11.668090 11.126400 13.271483 40 H 2.672790 13.224965 11.420393 10.305991 11.110050 41 H 4.601203 10.803945 8.975915 7.876370 8.973875 42 H 10.903762 4.575103 3.840094 4.483988 6.123732 43 H 10.775857 5.148554 2.790804 4.422507 7.202268 36 37 38 39 40 36 H 0.000000 37 H 5.548882 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294911 4.957480 2.486795 42 H 2.699553 7.096690 8.458591 10.379807 8.925176 43 H 3.376299 6.107633 7.696520 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565089 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693690566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388836157 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000000002 0.000000001 2 9 0.000000017 -0.000000217 -0.000000097 3 9 -0.000000444 -0.000000007 0.000000144 4 8 0.000000058 0.000000033 -0.000000028 5 1 0.000000237 -0.000000057 -0.000000007 6 7 0.000000155 0.000000290 -0.000000053 7 7 0.000000070 0.000000241 0.000000182 8 7 -0.000000047 0.000000441 0.000000070 9 7 0.000000089 -0.000000100 -0.000000113 10 7 -0.000000279 -0.000000270 -0.000000123 11 6 -0.000000057 0.000000166 -0.000000032 12 6 0.000000206 0.000000349 -0.000000078 13 6 0.000000148 0.000000232 -0.000000130 14 6 0.000000014 0.000000162 0.000000161 15 6 0.000000014 0.000000065 -0.000000000 16 6 0.000000080 0.000000001 0.000000045 17 6 -0.000000110 -0.000000275 0.000000030 18 6 -0.000000170 -0.000000077 -0.000000008 19 6 -0.000000230 0.000000164 -0.000000001 20 6 0.000000046 -0.000000096 0.000000323 21 6 -0.000000092 0.000000069 -0.000000047 22 6 -0.000000045 0.000000205 -0.000000053 23 6 0.000000195 -0.000000011 -0.000000070 24 6 0.000000070 -0.000000157 -0.000000123 25 6 -0.000000061 0.000000007 0.000000172 26 6 0.000000119 -0.000000167 -0.000000066 27 6 0.000000042 -0.000000263 0.000000079 28 6 -0.000000197 -0.000000055 -0.000000120 29 6 -0.000000188 -0.000000249 0.000000053 30 6 -0.000000023 -0.000000170 -0.000000185 31 6 0.000000123 -0.000000420 0.000000255 32 1 -0.000000051 0.000000340 0.000000017 33 1 0.000000237 0.000000272 -0.000000045 34 1 0.000000079 0.000000008 -0.000000078 35 1 -0.000000299 -0.000000129 -0.000000064 36 1 -0.000000077 -0.000000005 -0.000000026 37 1 0.000000271 -0.000000069 -0.000000027 38 1 0.000000190 -0.000000120 0.000000006 39 1 0.000000125 -0.000000237 -0.000000039 40 1 -0.000000245 -0.000000236 -0.000000012 41 1 -0.000000183 -0.000000148 0.000000103 42 1 -0.000000060 0.000000175 0.000000022 43 1 0.000000012 0.000000316 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000444 RMS 0.000000162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000081 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.09D-11 DEPred=-8.44D-12 R= 3.66D+00 Trust test= 3.66D+00 RLast= 2.26D-05 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00392 0.01135 0.01155 0.01209 Eigenvalues --- 0.01406 0.01544 0.01547 0.01577 0.01689 Eigenvalues --- 0.01754 0.01783 0.01835 0.01874 0.01997 Eigenvalues --- 0.02044 0.02077 0.02081 0.02116 0.02142 Eigenvalues --- 0.02149 0.02153 0.02183 0.02190 0.02203 Eigenvalues --- 0.02211 0.02217 0.02228 0.02246 0.02264 Eigenvalues --- 0.02282 0.02310 0.02443 0.02460 0.02507 Eigenvalues --- 0.02551 0.02892 0.04606 0.05498 0.05916 Eigenvalues --- 0.06784 0.07620 0.09260 0.12708 0.14364 Eigenvalues --- 0.15954 0.15962 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16103 Eigenvalues --- 0.16595 0.16996 0.21622 0.22002 0.22077 Eigenvalues --- 0.22782 0.23201 0.23332 0.23501 0.23672 Eigenvalues --- 0.23869 0.24011 0.24321 0.24840 0.24930 Eigenvalues --- 0.24951 0.24975 0.24983 0.24992 0.24996 Eigenvalues --- 0.25000 0.25577 0.26052 0.27664 0.27948 Eigenvalues --- 0.33294 0.34425 0.35013 0.35117 0.35191 Eigenvalues --- 0.35373 0.35427 0.35438 0.35465 0.35508 Eigenvalues --- 0.35604 0.35653 0.35852 0.35892 0.36187 Eigenvalues --- 0.39054 0.40778 0.41635 0.42126 0.42521 Eigenvalues --- 0.43514 0.43955 0.44478 0.45008 0.45493 Eigenvalues --- 0.46092 0.46617 0.46771 0.47089 0.47270 Eigenvalues --- 0.48409 0.50446 0.51809 0.51868 0.53519 Eigenvalues --- 0.54032 0.54218 0.54464 0.56406 0.57727 Eigenvalues --- 0.58384 0.61350 1.25821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.53123233D-12. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27464802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 -0.00000 0.00000 0.00000 0.00000 1.82501 R6 2.66645 0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 -0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 -0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 -0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 -0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 -0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78167 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77893 0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 0.00000 0.00000 0.00000 0.00000 2.61750 R39 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R41 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 -0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 -0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 -0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 -0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 -0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 -0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 -0.00000 0.00000 -0.00000 -0.00000 2.21866 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.88249 -0.00000 0.00000 0.00000 0.00000 1.88250 A20 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94221 A23 1.95606 0.00000 0.00000 0.00000 0.00000 1.95606 A24 1.90816 0.00000 0.00000 0.00000 0.00000 1.90817 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85739 A27 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A28 2.11203 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 0.00000 0.00000 -0.00000 -0.00000 2.07823 A30 2.08485 0.00000 0.00000 -0.00000 -0.00000 2.08485 A31 2.12871 0.00000 0.00000 0.00000 0.00000 2.12871 A32 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 0.00000 0.00000 -0.00000 -0.00000 2.07197 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 -0.00000 0.00000 -0.00000 -0.00000 2.11798 A36 2.03967 -0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A38 2.15974 0.00000 0.00000 -0.00000 -0.00000 2.15974 A39 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A40 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12339 0.00000 0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 -0.00000 0.00000 0.00000 0.00000 2.08321 A43 2.22977 0.00000 0.00000 0.00000 0.00000 2.22977 A44 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A45 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A46 1.96458 0.00000 0.00000 -0.00000 -0.00000 1.96458 A47 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A48 2.12746 -0.00000 0.00000 0.00000 0.00000 2.12746 A49 1.94409 0.00000 0.00000 0.00000 0.00000 1.94409 A50 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 2.00275 -0.00000 0.00000 0.00000 0.00000 2.00275 A53 2.08951 0.00000 0.00000 -0.00000 -0.00000 2.08951 A54 2.19081 0.00000 0.00000 0.00000 0.00000 2.19082 A55 2.12563 -0.00000 0.00000 -0.00000 -0.00000 2.12563 A56 2.08021 -0.00000 0.00000 -0.00000 -0.00000 2.08021 A57 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A58 2.10738 0.00000 0.00000 -0.00000 -0.00000 2.10738 A59 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A62 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A63 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A64 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A65 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A67 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A68 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A69 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A70 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A71 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 A72 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10511 A73 3.13990 0.00000 0.00000 0.00000 0.00000 3.13991 A74 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D1 -0.00306 0.00000 0.00000 -0.00000 -0.00000 -0.00306 D2 3.08816 -0.00000 0.00000 0.00000 0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12104 -0.00000 0.00000 0.00000 0.00000 3.12104 D5 -2.90163 -0.00000 0.00000 -0.00000 -0.00000 -2.90163 D6 -0.83803 0.00000 0.00000 0.00000 0.00000 -0.83803 D7 1.23950 -0.00000 0.00000 -0.00000 -0.00000 1.23950 D8 0.00337 0.00000 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0.00000 0.00000 0.00294 D100 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D101 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.872766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254417 5.336979 7.766107 2 9 0 -0.158460 7.321284 1.373341 3 9 0 2.947420 10.156898 4.831825 4 8 0 2.765409 5.918184 5.082477 5 1 0 1.816858 5.736927 5.073936 6 7 0 4.930266 6.200302 1.540897 7 7 0 4.815973 8.229976 2.537928 8 7 0 4.713539 7.242187 3.452658 9 7 0 1.895306 7.706418 8.776919 10 7 0 -0.177697 9.180642 15.937727 11 6 0 4.947297 7.553272 1.412837 12 6 0 4.773135 6.042002 2.838036 13 6 0 4.437364 7.547565 4.828900 14 6 0 2.949583 7.314130 5.174168 15 6 0 2.050407 8.076320 4.138793 16 6 0 1.292383 7.351737 3.215565 17 6 0 0.564259 8.029917 2.248807 18 6 0 0.507654 9.428244 2.227356 19 6 0 1.300129 10.093474 3.124411 20 6 0 2.083295 9.467491 4.045546 21 6 0 2.586567 7.833931 6.502628 22 6 0 2.235092 7.108735 7.631228 23 6 0 1.799005 5.486958 9.395899 24 6 0 1.660988 6.823596 9.763952 25 6 0 1.273245 7.306987 11.097557 26 6 0 1.167624 6.442026 12.193878 27 6 0 0.794564 6.919736 13.439339 28 6 0 0.521407 8.282978 13.609412 29 6 0 0.629862 9.156868 12.519968 30 6 0 1.003170 8.669693 11.278434 31 6 0 0.135830 8.779322 14.893755 32 1 0 5.065647 8.055810 0.462900 33 1 0 4.693112 5.108530 3.375965 34 1 0 1.317984 6.269565 3.176053 35 1 0 -0.202941 9.921158 1.566765 36 1 0 2.573927 8.910968 6.628540 37 1 0 1.638668 4.608482 10.005522 38 1 0 1.388663 5.385050 12.084997 39 1 0 0.716085 6.246422 14.286186 40 1 0 0.419330 10.212432 12.655535 41 1 0 1.091558 9.336077 10.427473 42 1 0 4.696637 8.592291 4.991431 43 1 0 5.037624 6.907402 5.481665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115259 0.000000 3 F 5.685234 5.445026 0.000000 4 O 2.792988 4.927006 4.250018 0.000000 5 H 2.756665 4.484024 4.568690 0.965751 0.000000 6 N 6.830720 5.213425 5.515119 4.160407 4.731849 7 N 6.501143 5.189120 3.530791 4.002990 4.652023 8 N 5.318171 5.297754 3.676522 2.864351 3.644875 9 N 2.600950 7.692805 4.761886 4.195684 4.194893 10 N 9.352234 14.682606 11.578449 11.710762 11.569760 11 C 7.247592 5.111177 4.740026 4.571696 5.148048 12 C 5.579147 5.301181 4.923494 3.013936 3.719125 13 C 4.275411 5.754449 3.004756 2.348322 3.194605 14 C 3.333246 4.909813 2.863308 1.411025 1.944397 15 C 4.550057 3.618964 2.369331 2.461569 2.530178 16 C 5.068747 2.345136 3.635983 2.776732 2.517186 17 C 6.367821 1.338254 4.107978 4.163431 3.848137 18 C 7.104041 2.369035 3.642341 5.056648 4.841782 19 C 6.714184 3.588700 2.373363 4.838814 4.800746 20 C 5.561743 4.095406 1.356550 3.760064 3.878876 21 C 2.818062 5.840168 2.884090 2.391422 2.651610 22 C 1.776988 6.703388 4.199448 2.862653 2.931981 23 C 1.698857 8.459188 6.630080 4.441340 4.329222 24 C 2.559995 8.600025 6.090294 4.894459 4.816782 25 C 3.992767 9.829057 7.084084 6.351104 6.248568 26 C 4.691204 10.936892 8.436099 7.307486 7.184165 27 C 6.068101 12.110236 9.444750 8.644333 8.510234 28 C 6.769523 12.292620 9.297481 9.128878 9.000828 29 C 6.311096 11.324227 8.091889 8.388439 8.279392 30 C 5.000905 10.063720 6.895698 7.004726 6.910788 31 C 8.193991 13.601988 10.537798 10.552818 10.416854 32 H 8.284436 5.353477 5.290459 5.585788 6.098647 33 H 5.027203 5.696010 5.536513 2.698844 3.398650 34 H 4.776528 2.556516 4.528576 2.419289 2.033356 35 H 8.092290 2.607439 4.543232 6.098782 5.821308 36 H 3.764245 6.132712 2.218113 3.373979 3.614482 37 H 2.434098 9.225157 7.698370 5.217398 5.062181 38 H 4.405071 10.994643 8.820927 7.156462 7.032933 39 H 6.760546 12.986983 10.471658 9.434815 9.291762 40 H 7.144515 11.661067 8.222212 9.016422 8.914251 41 H 4.942458 9.359446 5.952247 6.561460 6.491555 42 H 4.925477 6.186922 2.352282 3.299816 4.056234 43 H 3.928250 6.636936 3.917968 2.510153 3.451027 6 7 8 9 10 6 N 0.000000 7 N 2.264224 0.000000 8 N 2.187997 1.350167 0.000000 9 N 7.989955 6.908648 6.041994 0.000000 10 N 15.564139 14.331613 13.548385 7.599200 0.000000 11 C 1.359123 1.319470 2.076604 7.972941 15.488263 12 C 1.316176 2.208875 1.349725 6.806064 14.351435 13 C 3.587344 2.420244 1.436513 4.698313 12.139677 14 C 4.285367 3.357372 2.465829 3.774282 11.363008 15 C 4.308375 3.199177 2.873818 4.655438 12.058143 16 C 4.167074 3.694074 3.431111 5.605174 12.936747 17 C 4.786506 4.266226 4.391617 6.670276 13.757223 18 C 5.518182 4.482624 4.895884 6.912817 13.729722 19 C 5.553575 4.022157 4.459704 6.164667 12.930518 20 C 5.005301 3.357363 3.495951 5.051990 12.108605 21 C 5.725421 4.565737 3.765168 2.380441 9.923501 22 C 6.721707 5.818920 4.860139 1.336146 8.894508 23 C 8.486148 7.978597 6.848171 2.306168 7.768279 24 C 8.871038 8.009198 7.023227 1.344809 6.859440 25 C 10.292148 9.309677 8.383573 2.435542 5.389161 26 C 11.300527 10.475905 9.466926 3.715349 4.829732 27 C 12.617232 11.693128 10.732946 4.854757 3.506982 28 C 13.016322 11.875347 11.037068 5.056977 2.591447 29 C 12.156264 10.863875 10.127118 4.208987 3.511950 30 C 10.786084 9.546061 8.777664 2.825135 4.833686 31 C 14.420013 13.223917 12.418409 6.454654 1.161565 32 H 2.150189 2.097238 3.118431 8.904832 16.377672 33 H 2.148414 3.234320 2.135132 6.614154 14.074968 34 H 3.965743 4.060338 3.542923 5.810985 13.174663 35 H 6.339972 5.384492 5.908067 7.829051 14.390050 36 H 6.227693 4.714195 4.177199 2.554799 9.711082 37 H 9.220542 8.886814 7.702679 3.342535 7.706807 38 H 11.152831 10.535018 9.435096 4.072937 5.630588 39 H 13.424003 12.600205 11.590363 5.820153 3.483687 40 H 12.648356 11.208327 10.580904 4.847915 3.491964 41 H 10.175461 8.794297 8.133336 2.454817 5.656683 42 H 4.205043 2.482981 2.047166 4.791883 11.996944 43 H 4.005143 3.234799 2.081821 4.622909 11.903630 11 12 13 14 15 11 C 0.000000 12 C 2.084577 0.000000 13 C 3.453917 2.518531 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639184 2.540353 1.568902 0.000000 16 C 4.080298 3.738123 3.540071 2.565901 1.397130 17 C 4.487433 4.691869 4.678726 3.841856 2.404752 18 C 4.887677 5.480319 5.074209 4.372207 2.803814 19 C 4.762766 5.343988 4.385109 3.827135 2.379243 20 C 4.335654 4.519656 3.137100 2.580931 1.394680 21 C 5.617631 4.628317 2.511737 1.471999 2.435968 22 C 6.798680 5.527591 3.591047 2.567066 3.628696 23 C 8.826701 7.222124 5.662554 4.741877 5.865592 24 C 9.004075 7.633129 5.708514 4.792412 5.776104 25 C 10.361134 9.059200 7.026065 6.156030 7.044165 26 C 11.478311 10.034515 8.133653 7.294674 8.266476 27 C 12.739046 11.357248 9.370370 8.550597 9.455950 28 C 12.995284 11.794986 9.642248 8.831084 9.595477 29 C 12.024147 10.982209 8.731521 7.920705 8.569109 30 C 10.683283 9.610292 7.392520 6.548904 7.240392 31 C 14.366229 13.203707 11.014614 10.224205 10.946644 32 H 1.081171 3.127660 4.440158 5.217648 4.754395 33 H 3.145670 1.080343 2.850494 3.337378 4.046427 34 H 4.234235 3.479096 3.754427 2.783109 2.174322 35 H 5.670584 6.436250 6.148812 5.454206 3.885400 36 H 5.888954 5.237881 2.927451 2.192307 2.677602 37 H 9.667111 7.953158 6.577867 5.690432 6.827441 38 H 11.456878 9.868765 8.162230 7.342846 8.415641 39 H 13.613748 12.147493 10.246032 9.442320 10.397045 40 H 12.408540 11.520911 9.192515 8.412681 8.930750 41 H 9.965378 9.055633 6.762929 5.927710 6.484896 42 H 3.734799 3.338703 1.088619 2.172392 2.827676 43 H 4.120760 2.794216 1.093720 2.149395 3.477520 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429864 1.399637 0.000000 19 C 2.743264 2.359334 1.369400 0.000000 20 C 2.406413 2.757238 2.406242 1.361505 0.000000 21 C 3.565418 4.714142 5.014146 4.262958 2.993168 22 C 4.521706 5.710578 6.129110 5.485820 4.294634 23 C 6.475383 7.685841 8.281867 7.797463 6.674708 24 C 6.579982 7.689955 8.056962 7.409847 6.314165 25 C 7.882142 8.906495 9.152394 8.446082 7.419893 26 C 9.025145 10.089096 10.425191 9.777825 8.739977 27 C 10.244999 11.247824 11.492758 10.803979 9.818107 28 C 10.463922 11.363504 11.439538 10.668625 9.762689 29 C 9.501018 10.333008 10.296914 9.465885 8.603765 30 C 8.174993 9.062898 9.096315 8.282719 7.356481 31 C 11.821833 12.674378 12.688459 11.899582 11.043089 32 H 4.723388 4.842791 5.076631 5.041313 4.870587 33 H 4.077089 5.181931 6.123503 6.035336 5.124453 34 H 1.083196 2.127610 3.396162 3.824300 3.401243 35 H 3.399480 2.151877 1.088251 2.171445 3.402506 36 H 3.965092 4.898681 4.889528 3.911497 2.687433 37 H 7.331363 8.545595 9.220042 8.806217 7.702531 38 H 9.085370 10.218884 10.690962 10.122708 9.043318 39 H 11.140579 12.169733 12.473284 11.820582 10.821980 40 H 9.902466 10.634113 10.457996 9.572476 8.800888 41 H 7.482616 8.299076 8.221396 7.345194 6.459861 42 H 4.035049 4.991473 5.087879 4.156391 2.913800 43 H 4.399940 5.632265 6.120932 5.447621 4.164679 21 22 23 24 25 21 C 0.000000 22 C 1.386788 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537471 2.226973 1.393239 0.000000 25 C 4.807895 3.602762 2.546482 1.470549 0.000000 26 C 6.028360 4.733050 3.023158 2.508694 1.400441 27 C 7.222533 5.987070 4.405811 3.777355 2.421372 28 C 7.414372 6.328843 5.215715 4.268021 2.797719 29 C 6.464305 5.538176 4.959329 3.755397 2.420590 30 C 5.100389 4.154075 3.782472 2.476783 1.400937 31 C 8.792661 7.742226 6.620591 5.697881 4.227600 32 H 6.532486 7.764915 9.852330 9.980962 11.315430 33 H 4.652027 5.305652 6.690191 7.276098 8.726493 34 H 3.888784 4.625351 6.287315 6.620046 7.989272 35 H 6.041574 7.115577 9.217660 8.958961 9.992448 36 H 1.084446 2.090032 4.470192 3.875743 4.923072 37 H 4.855131 3.499181 1.081235 2.228360 2.933941 38 H 6.212474 4.850113 2.722135 2.744235 2.163840 39 H 8.161046 6.880366 5.066006 4.655811 3.406257 40 H 6.943519 6.178478 5.904137 4.624627 3.405595 41 H 4.460482 3.753359 4.047263 2.660276 2.144580 42 H 2.703928 3.902393 6.118717 5.926247 7.117330 43 H 2.812206 3.537703 5.275181 5.454051 6.772626 26 27 28 29 30 26 C 0.000000 27 C 1.385119 0.000000 28 C 2.410485 1.400703 0.000000 29 C 2.786735 2.424280 1.400834 0.000000 30 C 2.414039 2.788436 2.411452 1.384956 0.000000 31 C 3.717107 2.450982 1.429882 2.453869 3.719521 32 H 12.466544 13.708420 13.911595 12.894239 11.569630 33 H 9.589726 10.943063 11.497985 10.794064 9.420540 34 H 9.020727 10.297171 10.655672 9.804018 8.456258 35 H 11.265804 12.286642 12.175125 11.011374 9.865971 36 H 6.248707 7.315608 7.303409 6.208766 4.913960 37 H 2.893556 4.224395 5.266709 5.294143 4.303209 38 H 1.085316 2.131304 3.387323 3.871898 3.404119 39 H 2.149396 1.084740 2.154874 3.405534 3.873143 40 H 3.871567 3.405436 2.154784 1.084858 2.148795 41 H 3.391386 3.872757 3.399827 2.150306 1.084442 42 H 8.303783 9.454669 9.581118 8.575330 7.292057 43 H 7.761912 9.018220 9.399399 8.603847 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266831 0.000000 33 H 12.919094 4.160671 0.000000 34 H 12.041632 4.959521 3.574836 0.000000 35 H 13.380105 5.697022 7.099713 4.270499 0.000000 36 H 8.618319 6.704855 5.434033 4.524828 5.861148 37 H 6.599185 10.709336 7.316468 7.035885 10.140448 38 H 4.580370 12.479034 9.318964 8.953024 11.564717 39 H 2.668598 14.603966 11.668096 11.126449 13.271472 40 H 2.672789 13.224962 11.420396 10.306035 11.110035 41 H 4.601203 10.803942 8.975918 7.876411 8.973861 42 H 10.903759 4.575103 3.840095 4.483967 6.123732 43 H 10.775857 5.148556 2.790806 4.422489 7.202270 36 37 38 39 40 36 H 0.000000 37 H 5.548883 0.000000 38 H 6.603777 2.233781 0.000000 39 H 8.318108 4.675264 2.457551 0.000000 40 H 6.531521 6.317722 4.956686 4.298409 0.000000 41 H 4.100003 4.777816 4.294912 4.957481 2.486795 42 H 2.699551 7.096691 8.458591 10.379806 8.925173 43 H 3.376300 6.107636 7.696523 9.830167 9.149660 41 42 43 41 H 0.000000 42 H 6.565087 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332777 0.0580737 0.0551658 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6695429586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6390575214 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= 0.000007 -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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 0.000000048 -0.000000137 2 9 0.000000116 -0.000000022 0.000000055 3 9 0.000000474 0.000000431 -0.000000453 4 8 -0.000000857 -0.000000206 -0.000000299 5 1 0.000000583 -0.000000034 -0.000000212 6 7 0.000000056 0.000001050 0.000000390 7 7 0.000000311 -0.000000816 -0.000000785 8 7 0.000000152 -0.000000320 -0.000000822 9 7 0.000000551 -0.000000266 -0.000000746 10 7 0.000000102 -0.000000889 -0.000001534 11 6 -0.000000315 -0.000000393 0.000001783 12 6 0.000000551 0.000002482 -0.000001386 13 6 -0.000000290 0.000001478 0.000000586 14 6 0.000000088 0.000000185 0.000000587 15 6 0.000000398 0.000000106 -0.000000484 16 6 -0.000000346 0.000000249 -0.000000302 17 6 0.000000197 -0.000000643 0.000000437 18 6 -0.000000794 -0.000001126 -0.000000749 19 6 0.000000698 0.000000971 0.000000929 20 6 -0.000000589 -0.000000334 0.000000088 21 6 -0.000000158 -0.000000447 0.000001341 22 6 -0.000000134 0.000000212 -0.000000150 23 6 0.000000039 -0.000001114 0.000000552 24 6 -0.000000033 0.000000529 0.000000112 25 6 -0.000000054 -0.000000087 -0.000000833 26 6 -0.000000364 -0.000000388 0.000001582 27 6 0.000000578 -0.000000964 -0.000000902 28 6 -0.000000093 -0.000001031 -0.000000084 29 6 -0.000000080 0.000000443 -0.000001676 30 6 -0.000000269 0.000000869 0.000001005 31 6 -0.000000384 0.000000497 0.000002265 32 1 -0.000000083 0.000000373 -0.000000118 33 1 0.000000136 -0.000000468 0.000000516 34 1 0.000000238 0.000000018 0.000000254 35 1 -0.000000515 -0.000000001 -0.000000352 36 1 -0.000000253 -0.000000291 0.000000165 37 1 0.000000405 0.000000515 -0.000000480 38 1 0.000000189 0.000000140 0.000000125 39 1 0.000000043 -0.000000136 -0.000000050 40 1 -0.000000147 -0.000000541 -0.000000056 41 1 -0.000000192 -0.000000385 0.000000241 42 1 -0.000000151 -0.000000099 -0.000000117 43 1 -0.000000176 0.000000408 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002482 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001660 RMS 0.000000409 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.13D-10 DEPred=-1.87D-11 R=-6.05D+00 Trust test=-6.05D+00 RLast= 8.14D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00233 0.00984 0.01151 0.01155 0.01210 Eigenvalues --- 0.01401 0.01547 0.01557 0.01578 0.01702 Eigenvalues --- 0.01755 0.01781 0.01835 0.01854 0.01990 Eigenvalues --- 0.02047 0.02078 0.02081 0.02141 0.02149 Eigenvalues --- 0.02151 0.02177 0.02183 0.02190 0.02201 Eigenvalues --- 0.02214 0.02217 0.02236 0.02262 0.02275 Eigenvalues --- 0.02309 0.02417 0.02456 0.02476 0.02549 Eigenvalues --- 0.02581 0.03434 0.04586 0.05492 0.06124 Eigenvalues --- 0.07029 0.07633 0.09244 0.12713 0.15318 Eigenvalues --- 0.15958 0.15967 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16109 Eigenvalues --- 0.16923 0.19613 0.21619 0.22076 0.22151 Eigenvalues --- 0.22692 0.23262 0.23355 0.23548 0.23673 Eigenvalues --- 0.23867 0.24047 0.24377 0.24870 0.24943 Eigenvalues --- 0.24953 0.24980 0.24983 0.24994 0.25000 Eigenvalues --- 0.25181 0.26019 0.27512 0.27791 0.28779 Eigenvalues --- 0.33279 0.34428 0.35063 0.35123 0.35210 Eigenvalues --- 0.35373 0.35428 0.35437 0.35503 0.35564 Eigenvalues --- 0.35613 0.35849 0.35884 0.35938 0.36275 Eigenvalues --- 0.38953 0.40897 0.41652 0.42269 0.42540 Eigenvalues --- 0.43662 0.44152 0.44464 0.45088 0.45495 Eigenvalues --- 0.46139 0.46590 0.46783 0.47113 0.47338 Eigenvalues --- 0.48654 0.50454 0.51843 0.51932 0.53727 Eigenvalues --- 0.54147 0.54248 0.54901 0.56594 0.57694 Eigenvalues --- 0.58469 0.61735 1.26474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.07802057D-10. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33173954D-03 Quartic linear search produced a step of -0.91799. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 -0.00000 0.00000 -0.00000 3.35802 R2 3.21037 0.00000 0.00000 -0.00000 0.00000 3.21037 R3 2.52893 -0.00000 -0.00000 0.00000 -0.00000 2.52893 R4 2.56351 0.00000 0.00000 -0.00000 0.00000 2.56351 R5 1.82501 -0.00000 -0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 -0.00000 -0.00000 -0.00000 -0.00000 2.56837 R8 2.48721 -0.00000 -0.00000 0.00000 -0.00000 2.48721 R9 2.55145 -0.00000 -0.00000 -0.00000 -0.00000 2.55145 R10 2.49344 -0.00000 -0.00000 0.00000 -0.00000 2.49344 R11 2.55061 -0.00000 -0.00000 0.00000 -0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 0.00000 2.71462 R13 2.52495 -0.00000 -0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 0.00000 -0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 -0.00000 -0.00000 0.00000 -0.00000 2.19504 R16 2.04312 0.00000 0.00000 -0.00000 0.00000 2.04312 R17 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R18 2.91973 -0.00000 -0.00000 0.00000 -0.00000 2.91973 R19 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.96480 0.00000 0.00000 -0.00000 0.00000 2.96480 R22 2.78167 0.00000 0.00000 -0.00000 0.00000 2.78168 R23 2.64019 -0.00000 -0.00000 0.00000 -0.00000 2.64019 R24 2.63556 0.00000 0.00000 -0.00000 0.00000 2.63556 R25 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R26 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R27 2.64493 -0.00000 -0.00000 0.00000 -0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 -0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 -0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 0.00000 2.04931 R33 2.63284 0.00000 0.00000 -0.00000 0.00000 2.63284 R34 2.04324 -0.00000 -0.00000 0.00000 -0.00000 2.04324 R35 2.77893 0.00000 -0.00000 0.00000 -0.00000 2.77893 R36 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R37 2.64739 0.00000 0.00000 -0.00000 0.00000 2.64739 R38 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 -0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 0.00000 -0.00000 0.00000 0.00000 2.64694 R41 2.04986 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 0.00000 0.00000 -0.00000 0.00000 2.64719 R43 2.70209 0.00000 0.00000 -0.00000 0.00000 2.70209 R44 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R45 2.05008 -0.00000 -0.00000 0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 -0.00000 -0.00000 -0.00000 2.04930 A1 1.55268 -0.00000 -0.00000 -0.00000 -0.00000 1.55268 A2 1.89068 0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 -0.00000 -0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 -0.00000 -0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A7 2.25723 0.00000 0.00000 -0.00000 0.00000 2.25723 A8 1.96059 0.00000 0.00000 -0.00000 0.00000 1.96059 A9 2.01413 0.00000 0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 -0.00000 -0.00000 -0.00000 2.14941 A11 2.11963 -0.00000 -0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21866 -0.00000 0.00000 -0.00000 0.00000 2.21866 A14 2.13923 -0.00000 -0.00000 0.00000 -0.00000 2.13923 A15 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A16 1.87681 -0.00000 -0.00000 0.00000 -0.00000 1.87681 A17 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A18 1.91874 -0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88250 -0.00000 -0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 0.00000 0.00000 -0.00000 0.00000 1.91972 A21 1.83448 0.00000 0.00000 -0.00000 0.00000 1.83448 A22 1.94221 -0.00000 -0.00000 0.00000 -0.00000 1.94220 A23 1.95606 -0.00000 -0.00000 0.00000 0.00000 1.95606 A24 1.90817 -0.00000 -0.00000 0.00000 -0.00000 1.90816 A25 1.96687 -0.00000 -0.00000 0.00000 -0.00000 1.96687 A26 1.85739 0.00000 0.00000 -0.00000 0.00000 1.85740 A27 2.08873 -0.00000 -0.00000 0.00000 -0.00000 2.08873 A28 2.11203 0.00000 0.00000 -0.00000 0.00000 2.11203 A29 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 -0.00000 -0.00000 0.00000 -0.00000 2.12871 A32 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A34 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A35 2.11798 0.00000 0.00000 -0.00000 0.00000 2.11798 A36 2.03967 -0.00000 -0.00000 0.00000 -0.00000 2.03967 A37 2.08086 -0.00000 0.00000 -0.00000 0.00000 2.08086 A38 2.15974 0.00000 0.00000 0.00000 0.00000 2.15974 A39 2.15643 -0.00000 -0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 0.00000 -0.00000 -0.00000 -0.00000 2.07510 A41 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12340 A42 2.08321 -0.00000 -0.00000 -0.00000 -0.00000 2.08321 A43 2.22977 -0.00000 -0.00000 0.00000 -0.00000 2.22977 A44 2.04696 0.00000 0.00000 -0.00000 0.00000 2.04696 A45 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A46 1.96458 0.00000 0.00000 0.00000 0.00000 1.96458 A47 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 A48 2.12746 -0.00000 -0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 -0.00000 -0.00000 0.00000 -0.00000 1.94409 A50 2.10473 0.00000 -0.00000 0.00000 -0.00000 2.10473 A51 2.23424 0.00000 0.00000 -0.00000 0.00000 2.23424 A52 2.00275 -0.00000 -0.00000 0.00000 -0.00000 2.00275 A53 2.08951 0.00000 0.00000 -0.00000 0.00000 2.08951 A54 2.19082 -0.00000 -0.00000 0.00000 -0.00000 2.19081 A55 2.12563 -0.00000 0.00000 -0.00000 0.00000 2.12563 A56 2.08021 0.00000 0.00000 -0.00000 0.00000 2.08021 A57 2.07735 -0.00000 -0.00000 0.00000 -0.00000 2.07735 A58 2.10738 0.00000 0.00000 0.00000 0.00000 2.10738 A59 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A60 2.07252 -0.00000 -0.00000 -0.00000 -0.00000 2.07252 A61 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10295 A63 2.08888 -0.00000 -0.00000 0.00000 -0.00000 2.08888 A64 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A65 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A66 2.09773 0.00000 -0.00000 0.00000 -0.00000 2.09773 A67 2.09278 -0.00000 -0.00000 0.00000 -0.00000 2.09278 A68 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A69 2.10203 0.00000 0.00000 -0.00000 0.00000 2.10203 A70 2.10583 0.00000 0.00000 -0.00000 0.00000 2.10583 A71 2.07225 -0.00000 -0.00000 0.00000 -0.00000 2.07225 A72 2.10511 0.00000 0.00000 -0.00000 0.00000 2.10511 A73 3.13991 0.00000 -0.00000 0.00001 0.00001 3.13991 A74 3.14110 -0.00000 -0.00000 -0.00001 -0.00001 3.14109 D1 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00305 D2 3.08816 0.00000 -0.00000 -0.00000 -0.00000 3.08816 D3 -0.00480 -0.00000 -0.00000 -0.00000 -0.00000 -0.00480 D4 3.12104 -0.00000 -0.00000 -0.00000 -0.00000 3.12104 D5 -2.90163 0.00000 0.00000 -0.00000 0.00000 -2.90163 D6 -0.83803 -0.00000 -0.00000 0.00000 0.00000 -0.83803 D7 1.23950 0.00000 0.00000 -0.00000 0.00000 1.23950 D8 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D9 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D10 -0.01052 0.00000 0.00000 0.00000 0.00000 -0.01052 D11 3.12560 -0.00000 -0.00000 -0.00000 -0.00000 3.12560 D12 -0.01133 0.00000 0.00000 0.00000 0.00000 -0.01133 D13 -3.04750 0.00000 0.00000 0.00000 0.00000 -3.04750 D14 0.00495 -0.00000 -0.00000 -0.00000 -0.00000 0.00495 D15 -3.13028 -0.00000 -0.00000 -0.00000 -0.00000 -3.13029 D16 0.01452 -0.00000 -0.00000 -0.00000 -0.00000 0.01452 D17 -3.12189 -0.00000 0.00000 -0.00000 -0.00000 -3.12189 D18 3.03868 -0.00000 -0.00000 -0.00000 -0.00000 3.03867 D19 -0.09774 0.00000 0.00000 0.00000 0.00000 -0.09774 D20 1.75717 0.00000 0.00000 0.00000 0.00000 1.75718 D21 -0.34777 -0.00000 -0.00000 0.00000 -0.00000 -0.34777 D22 -2.43808 -0.00000 -0.00000 0.00000 -0.00000 -2.43808 D23 -1.25607 0.00000 0.00000 0.00000 0.00000 -1.25606 D24 2.92218 -0.00000 -0.00000 -0.00000 -0.00000 2.92218 D25 0.83187 -0.00000 -0.00000 -0.00000 -0.00000 0.83187 D26 0.01037 -0.00000 -0.00000 -0.00000 -0.00000 0.01036 D27 -3.08291 -0.00000 -0.00000 0.00000 -0.00000 -3.08291 D28 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D29 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D30 1.17871 -0.00000 -0.00000 -0.00000 -0.00001 1.17870 D31 -0.90771 0.00000 -0.00000 -0.00001 -0.00001 -0.90772 D32 -2.96939 -0.00000 -0.00000 -0.00000 -0.00001 -2.96939 D33 -3.02427 -0.00000 -0.00000 -0.00000 -0.00001 -3.02428 D34 1.17249 0.00000 0.00000 -0.00000 -0.00000 1.17249 D35 -0.88918 -0.00000 -0.00000 -0.00000 -0.00000 -0.88919 D36 -0.93108 -0.00000 0.00000 -0.00000 -0.00000 -0.93108 D37 -3.01750 0.00000 0.00000 -0.00000 -0.00000 -3.01750 D38 1.20401 -0.00000 0.00000 -0.00000 -0.00000 1.20401 D39 -0.08729 0.00000 0.00003 0.00000 0.00003 -0.08725 D40 -3.12968 0.00000 0.00003 0.00000 0.00003 -3.12965 D41 1.93137 0.00000 0.00003 0.00000 0.00004 1.93141 D42 -1.11102 0.00000 0.00003 0.00000 0.00003 -1.11099 D43 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0.00000 -0.00000 0.00000 0.08955 D62 -3.12221 -0.00000 0.00000 0.00000 0.00000 -3.12221 D63 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11021 D64 0.11025 -0.00000 -0.00000 0.00000 -0.00000 0.11025 D65 0.10230 0.00000 0.00000 -0.00000 -0.00000 0.10230 D66 -2.96042 -0.00000 -0.00000 -0.00000 -0.00000 -2.96042 D67 -0.04281 -0.00000 -0.00000 0.00000 -0.00000 -0.04281 D68 3.01600 -0.00000 0.00000 0.00000 0.00000 3.01600 D69 3.03204 -0.00000 -0.00000 0.00000 0.00000 3.03205 D70 -0.05048 0.00000 0.00000 0.00000 0.00000 -0.05047 D71 0.08208 0.00000 0.00000 0.00000 0.00000 0.08208 D72 -3.11430 -0.00000 -0.00000 -0.00000 -0.00000 -3.11431 D73 -3.07531 0.00000 0.00000 0.00000 0.00000 -3.07531 D74 0.01149 -0.00000 -0.00000 -0.00000 -0.00000 0.01149 D75 0.01199 -0.00000 -0.00000 0.00000 -0.00000 0.01199 D76 3.13728 -0.00000 -0.00000 0.00000 -0.00000 3.13728 D77 -3.11239 -0.00000 -0.00000 -0.00000 -0.00000 -3.11239 D78 0.01290 -0.00000 -0.00000 0.00000 -0.00000 0.01290 D79 -3.01211 0.00000 0.00000 0.00000 0.00000 -3.01211 D80 0.12828 -0.00000 -0.00000 0.00000 -0.00000 0.12828 D81 0.14653 0.00000 0.00000 0.00000 0.00000 0.14653 D82 -2.99626 -0.00000 -0.00000 -0.00000 -0.00000 -2.99626 D83 -3.13633 -0.00000 -0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 0.00000 0.00000 -0.00000 0.00000 0.01809 D85 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 0.00000 0.00000 0.00000 0.00000 -3.12231 D87 3.13666 -0.00000 -0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 -0.00000 -0.00000 -0.00000 -0.00000 -0.00609 D90 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D91 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D92 -3.13932 0.00000 -0.00000 0.00000 -0.00000 -3.13932 D93 3.12683 -0.00000 -0.00000 -0.00000 -0.00000 3.12683 D94 -0.01034 -0.00000 -0.00000 -0.00000 -0.00000 -0.01034 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D97 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 -0.00000 -0.00000 -0.00000 -0.00000 0.00294 D100 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D103 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.167964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254422 5.336981 7.766105 2 9 0 -0.158513 7.321280 1.373384 3 9 0 2.947471 10.156898 4.831773 4 8 0 2.765410 5.918189 5.082474 5 1 0 1.816860 5.736932 5.073931 6 7 0 4.930277 6.200297 1.540905 7 7 0 4.815980 8.229974 2.537926 8 7 0 4.713545 7.242190 3.452662 9 7 0 1.895307 7.706419 8.776917 10 7 0 -0.177709 9.180635 15.937723 11 6 0 4.947305 7.553266 1.412840 12 6 0 4.773145 6.042004 2.838045 13 6 0 4.437364 7.547575 4.828901 14 6 0 2.949584 7.314135 5.174167 15 6 0 2.050409 8.076325 4.138790 16 6 0 1.292356 7.351740 3.215588 17 6 0 0.564232 8.029915 2.248827 18 6 0 0.507655 9.428243 2.227349 19 6 0 1.300157 10.093476 3.124381 20 6 0 2.083322 9.467494 4.045519 21 6 0 2.586565 7.833935 6.502627 22 6 0 2.235091 7.108738 7.631226 23 6 0 1.799009 5.486959 9.395896 24 6 0 1.660989 6.823597 9.763949 25 6 0 1.273244 7.306986 11.097555 26 6 0 1.167625 6.442022 12.193875 27 6 0 0.794566 6.919730 13.439337 28 6 0 0.521405 8.282971 13.609411 29 6 0 0.629856 9.156864 12.519967 30 6 0 1.003166 8.669691 11.278434 31 6 0 0.135827 8.779312 14.893756 32 1 0 5.065655 8.055799 0.462901 33 1 0 4.693121 5.108534 3.375979 34 1 0 1.317935 6.269567 3.176096 35 1 0 -0.202937 9.921159 1.566756 36 1 0 2.573923 8.910971 6.628540 37 1 0 1.638675 4.608482 10.005519 38 1 0 1.388669 5.385048 12.084995 39 1 0 0.716089 6.246416 14.286184 40 1 0 0.419322 10.212426 12.655536 41 1 0 1.091552 9.336075 10.427474 42 1 0 4.696636 8.592301 4.991429 43 1 0 5.037624 6.907414 5.481669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115235 0.000000 3 F 5.685263 5.445027 0.000000 4 O 2.792989 4.927001 4.250017 0.000000 5 H 2.756668 4.484005 4.568700 0.965751 0.000000 6 N 6.830712 5.213487 5.515072 4.160402 4.731844 7 N 6.501141 5.189168 3.530736 4.002988 4.652021 8 N 5.318167 5.297791 3.676477 2.864349 3.644873 9 N 2.600950 7.692776 4.761938 4.195683 4.194894 10 N 9.352234 14.682559 11.578513 11.710762 11.569761 11 C 7.247586 5.111238 4.739972 4.571690 5.148042 12 C 5.579139 5.301228 4.923453 3.013933 3.719123 13 C 4.275409 5.754467 3.004723 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369330 2.461568 2.530177 16 C 5.068730 2.345136 3.635983 2.776728 2.517171 17 C 6.367808 1.338254 4.107979 4.163427 3.848124 18 C 7.104043 2.369035 3.642343 5.056646 4.841779 19 C 6.714199 3.588701 2.373363 4.838813 4.800751 20 C 5.561759 4.095407 1.356550 3.760064 3.878882 21 C 2.818061 5.840154 2.884123 2.391423 2.651611 22 C 1.776988 6.703365 4.199488 2.862653 2.931983 23 C 1.698857 8.459156 6.630122 4.441340 4.329225 24 C 2.559995 8.599992 6.090344 4.894459 4.816784 25 C 3.992767 9.829020 7.084141 6.351103 6.248570 26 C 4.691204 10.936854 8.436154 7.307486 7.184168 27 C 6.068100 12.110195 9.444809 8.644332 8.510236 28 C 6.769522 12.292579 9.297544 9.128878 9.000830 29 C 6.311095 11.324187 8.091955 8.388439 8.279394 30 C 5.000906 10.063684 6.895763 7.004727 6.910792 31 C 8.193991 13.601946 10.537864 10.552819 10.416857 32 H 8.284430 5.353544 5.290403 5.585782 6.098640 33 H 5.027190 5.696050 5.536480 2.698840 3.398647 34 H 4.776495 2.556515 4.528575 2.419282 2.033323 35 H 8.092294 2.607439 4.543235 6.098781 5.821307 36 H 3.764245 6.132699 2.218162 3.373979 3.614483 37 H 2.434098 9.225124 7.698409 5.217397 5.062184 38 H 4.405071 10.994606 8.820977 7.156462 7.032936 39 H 6.760545 12.986942 10.471715 9.434815 9.291764 40 H 7.144515 11.661028 8.222280 9.016423 8.914253 41 H 4.942459 9.359412 5.952315 6.561461 6.491558 42 H 4.925478 6.186938 2.352240 3.299817 4.056236 43 H 3.928245 6.636952 3.917939 2.510155 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989951 6.908650 6.041992 0.000000 10 N 15.564135 14.331617 13.548383 7.599201 0.000000 11 C 1.359123 1.319469 2.076603 7.972940 15.488264 12 C 1.316176 2.208873 1.349724 6.806059 14.351430 13 C 3.587344 2.420245 1.436514 4.698310 12.139675 14 C 4.285367 3.357374 2.465830 3.774281 11.363007 15 C 4.308379 3.199180 2.873821 4.655439 12.058144 16 C 4.167116 3.694110 3.431142 5.605152 12.936718 17 C 4.786544 4.266259 4.391642 6.670259 13.757198 18 C 5.518190 4.482630 4.895888 6.912821 13.729726 19 C 5.553558 4.022136 4.459688 6.164690 12.930549 20 C 5.005279 3.357337 3.495930 5.052016 12.108636 21 C 5.725421 4.565741 3.765169 2.380439 9.923499 22 C 6.721703 5.818922 4.860138 1.336146 8.894507 23 C 8.486140 7.978596 6.848167 2.306168 7.768279 24 C 8.871032 8.009200 7.023224 1.344809 6.859440 25 C 10.292143 9.309679 8.383571 2.435543 5.389161 26 C 11.300520 10.475907 9.466923 3.715350 4.829733 27 C 12.617225 11.693129 10.732943 4.854758 3.506985 28 C 13.016318 11.875351 11.037066 5.056977 2.591447 29 C 12.156262 10.863881 10.127118 4.208988 3.511948 30 C 10.786083 9.546067 8.777664 2.825137 4.833684 31 C 14.420010 13.223922 12.418409 6.454656 1.161565 32 H 2.150188 2.097237 3.118431 8.904832 16.377675 33 H 2.148415 3.234319 2.135132 6.614144 14.074957 34 H 3.965812 4.060392 3.542972 5.810946 13.174611 35 H 6.339982 5.384497 5.908072 7.829056 14.390056 36 H 6.227696 4.714202 4.177202 2.554797 9.711080 37 H 9.220532 8.886811 7.702674 3.342534 7.706807 38 H 11.152822 10.535017 9.435092 4.072938 5.630589 39 H 13.423995 12.600205 11.590359 5.820154 3.483690 40 H 12.648357 11.208334 10.580905 4.847916 3.491960 41 H 10.175461 8.794304 8.133338 2.454819 5.656680 42 H 4.205043 2.482982 2.047166 4.791884 11.996947 43 H 4.005142 3.234798 2.081820 4.622902 11.903625 11 12 13 14 15 11 C 0.000000 12 C 2.084575 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012032 3.639188 2.540351 1.568902 0.000000 16 C 4.080339 3.738160 3.540086 2.565901 1.397129 17 C 4.487471 4.691899 4.678737 3.841855 2.404752 18 C 4.887684 5.480325 5.074209 4.372208 2.803815 19 C 4.762744 5.343974 4.385097 3.827135 2.379244 20 C 4.335628 4.519638 3.137084 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435969 22 C 6.798678 5.527587 3.591045 2.567066 3.628697 23 C 8.826696 7.222117 5.662552 4.741877 5.865594 24 C 9.004072 7.633123 5.708511 4.792412 5.776106 25 C 10.361133 9.059194 7.026063 6.156029 7.044166 26 C 11.478308 10.034508 8.133651 7.294674 8.266478 27 C 12.739044 11.357240 9.370367 8.550596 9.455952 28 C 12.995284 11.794980 9.642245 8.831084 9.595480 29 C 12.024149 10.982205 8.731519 7.920705 8.569111 30 C 10.683285 9.610289 7.392519 6.548905 7.240396 31 C 14.366231 13.203702 11.014612 10.224205 10.946648 32 H 1.081172 3.127658 4.440158 5.217648 4.754397 33 H 3.145669 1.080344 2.850494 3.337376 4.046430 34 H 4.234299 3.479158 3.754452 2.783108 2.174322 35 H 5.670592 6.436258 6.148812 5.454207 3.885401 36 H 5.888959 5.237882 2.927450 2.192307 2.677603 37 H 9.667104 7.953148 6.577864 5.690431 6.827442 38 H 11.456873 9.868756 8.162227 7.342845 8.415643 39 H 13.613744 12.147485 10.246028 9.442319 10.397047 40 H 12.408545 11.520909 9.192514 8.412681 8.930753 41 H 9.965383 9.055631 6.762928 5.927710 6.484899 42 H 3.734799 3.338702 1.088618 2.172393 2.827674 43 H 4.120759 2.794215 1.093720 2.149393 3.477518 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743264 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406243 1.361505 0.000000 21 C 3.565406 4.714133 5.014149 4.262971 2.993184 22 C 4.521687 5.710565 6.129113 5.485838 4.294655 23 C 6.475362 7.685824 8.281871 7.797484 6.674731 24 C 6.579959 7.689937 8.056966 7.409870 6.314191 25 C 7.882117 8.906475 9.152399 8.446109 7.419921 26 C 9.025120 10.089077 10.425197 9.777853 8.740005 27 C 10.244973 11.247803 11.492764 10.804009 9.818137 28 C 10.463896 11.363483 11.439545 10.668657 9.762721 29 C 9.500992 10.332988 10.296920 9.465917 8.603797 30 C 8.174969 9.062879 9.096322 8.282751 7.356514 31 C 11.821807 12.674357 12.688468 11.899617 11.043123 32 H 4.723428 4.842831 5.076637 5.041287 4.870559 33 H 4.077119 5.181956 6.123509 6.035326 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965080 4.898674 4.889532 3.911513 2.687454 37 H 7.331341 8.545577 9.220045 8.806237 7.702552 38 H 9.085347 10.218865 10.690967 10.122733 9.043344 39 H 11.140553 12.169712 12.473290 11.820612 10.822010 40 H 9.902441 10.634093 10.458004 9.572510 8.800922 41 H 7.482593 8.299058 8.221403 7.345226 6.459893 42 H 4.035062 4.991483 5.087877 4.156376 2.913781 43 H 4.399952 5.632274 6.120931 5.447610 4.164665 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602761 2.546482 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400441 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268021 2.797719 29 C 6.464304 5.538176 4.959329 3.755396 2.420590 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742226 6.620591 5.697881 4.227600 32 H 6.532489 7.764915 9.852326 9.980961 11.315431 33 H 4.652023 5.305643 6.690179 7.276087 8.726482 34 H 3.888763 4.625318 6.287274 6.620003 7.989227 35 H 6.041577 7.115581 9.217666 8.958967 9.992454 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904137 4.624627 3.405594 41 H 4.460483 3.753361 4.047263 2.660275 2.144580 42 H 2.703930 3.902395 6.118719 5.926248 7.117333 43 H 2.812203 3.537698 5.275176 5.454045 6.772620 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719521 32 H 12.466542 13.708419 13.911598 12.894243 11.569635 33 H 9.589714 10.943050 11.497974 10.794055 9.420532 34 H 9.020680 10.297123 10.655624 9.803972 8.456214 35 H 11.265811 12.286650 12.175134 11.011382 9.865980 36 H 6.248707 7.315607 7.303408 6.208766 4.913961 37 H 2.893555 4.224393 5.266707 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405534 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391386 3.872757 3.399827 2.150305 1.084442 42 H 8.303785 9.454671 9.581120 8.575332 7.292061 43 H 7.761906 9.018213 9.399392 8.603841 7.279077 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919084 4.160671 0.000000 34 H 12.041584 4.959583 3.574889 0.000000 35 H 13.380116 5.697029 7.099721 4.270498 0.000000 36 H 8.618319 6.704861 5.434031 4.524809 5.861151 37 H 6.599184 10.709330 7.316453 7.035843 10.140453 38 H 4.580369 12.479031 9.318949 8.952980 11.564725 39 H 2.668597 14.603964 11.668082 11.126401 13.271480 40 H 2.672791 13.224969 11.420388 10.305990 11.110045 41 H 4.601203 10.803949 8.975911 7.876369 8.973870 42 H 10.903762 4.575103 3.840094 4.483988 6.123730 43 H 10.775852 5.148554 2.790804 4.422511 7.202270 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318107 4.675263 2.457550 0.000000 40 H 6.531521 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486795 42 H 2.699555 7.096692 8.458593 10.379808 8.925176 43 H 3.376296 6.107631 7.696517 9.830161 9.149655 41 42 43 41 H 0.000000 42 H 6.565091 0.000000 43 H 6.777230 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332758 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6691585259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6386731020 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000000001 -0.000000059 2 9 0.000000017 -0.000000153 0.000000005 3 9 -0.000000249 0.000000130 0.000000020 4 8 -0.000000004 0.000000087 0.000000083 5 1 0.000000269 -0.000000022 0.000000016 6 7 0.000000106 0.000000458 0.000000094 7 7 -0.000000152 0.000000144 -0.000000106 8 7 0.000000076 0.000000269 -0.000000081 9 7 -0.000000018 -0.000000087 -0.000000095 10 7 0.000000118 -0.000000571 -0.000000077 11 6 0.000000081 0.000000216 0.000000195 12 6 0.000000133 0.000000517 -0.000000199 13 6 0.000000105 0.000000240 0.000000010 14 6 0.000000093 0.000000054 0.000000002 15 6 -0.000000081 -0.000000016 -0.000000027 16 6 0.000000097 0.000000073 -0.000000137 17 6 0.000000019 -0.000000178 0.000000044 18 6 -0.000000268 -0.000000269 -0.000000049 19 6 -0.000000115 0.000000184 0.000000038 20 6 -0.000000236 -0.000000061 0.000000234 21 6 -0.000000000 0.000000043 0.000000038 22 6 0.000000071 0.000000067 0.000000046 23 6 0.000000209 -0.000000160 0.000000048 24 6 0.000000068 -0.000000075 -0.000000025 25 6 0.000000027 -0.000000091 -0.000000046 26 6 0.000000053 -0.000000213 0.000000157 27 6 0.000000123 -0.000000296 -0.000000149 28 6 0.000000123 -0.000000494 0.000000126 29 6 -0.000000117 -0.000000090 -0.000000120 30 6 -0.000000157 -0.000000076 0.000000081 31 6 -0.000000618 0.000000187 0.000000038 32 1 -0.000000031 0.000000356 -0.000000003 33 1 0.000000226 0.000000186 0.000000033 34 1 0.000000113 -0.000000029 -0.000000053 35 1 -0.000000254 -0.000000143 -0.000000022 36 1 -0.000000107 0.000000061 0.000000011 37 1 0.000000289 0.000000022 -0.000000105 38 1 0.000000178 -0.000000083 -0.000000009 39 1 0.000000123 -0.000000208 -0.000000037 40 1 -0.000000239 -0.000000271 0.000000012 41 1 -0.000000179 -0.000000159 0.000000069 42 1 -0.000000094 0.000000156 0.000000016 43 1 0.000000027 0.000000295 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000618 RMS 0.000000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000063 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.05D-11 DEPred=-8.17D-11 R= 9.85D-01 Trust test= 9.85D-01 RLast= 8.51D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00242 0.00791 0.01146 0.01155 0.01210 Eigenvalues --- 0.01470 0.01547 0.01564 0.01583 0.01692 Eigenvalues --- 0.01755 0.01801 0.01834 0.01962 0.02044 Eigenvalues --- 0.02078 0.02079 0.02141 0.02149 0.02151 Eigenvalues --- 0.02177 0.02183 0.02186 0.02197 0.02214 Eigenvalues --- 0.02217 0.02236 0.02262 0.02270 0.02281 Eigenvalues --- 0.02336 0.02452 0.02470 0.02525 0.02550 Eigenvalues --- 0.03391 0.04460 0.05476 0.05727 0.06473 Eigenvalues --- 0.07188 0.07699 0.09237 0.12765 0.14896 Eigenvalues --- 0.15963 0.15973 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16051 0.16116 Eigenvalues --- 0.16962 0.19075 0.21764 0.22103 0.22201 Eigenvalues --- 0.22724 0.23267 0.23378 0.23539 0.23656 Eigenvalues --- 0.23902 0.24035 0.24479 0.24874 0.24943 Eigenvalues --- 0.24956 0.24981 0.24990 0.24998 0.25088 Eigenvalues --- 0.25404 0.26238 0.27541 0.27815 0.28746 Eigenvalues --- 0.33512 0.34429 0.35051 0.35140 0.35213 Eigenvalues --- 0.35372 0.35431 0.35436 0.35498 0.35564 Eigenvalues --- 0.35618 0.35845 0.35881 0.35917 0.36489 Eigenvalues --- 0.38972 0.40963 0.41621 0.42296 0.42572 Eigenvalues --- 0.43785 0.44225 0.44447 0.45145 0.45500 Eigenvalues --- 0.46142 0.46602 0.46804 0.47135 0.47406 Eigenvalues --- 0.48758 0.50723 0.51893 0.51986 0.53706 Eigenvalues --- 0.54148 0.54278 0.55471 0.57328 0.57875 Eigenvalues --- 0.58472 0.62924 1.27577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.94929389D-12. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.42116057D-03 Quartic linear search produced a step of -0.11358. Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 -0.00000 0.00000 0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 0.00000 -0.00000 0.00000 0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 -0.00000 0.00000 0.00000 2.66645 R7 2.56837 -0.00000 0.00000 -0.00000 -0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 -0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 0.00000 -0.00000 0.00000 0.00000 2.71462 R13 2.52495 -0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 0.00000 -0.00000 0.00000 0.00000 2.04312 R17 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R18 2.91973 0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.96480 0.00000 -0.00000 0.00000 0.00000 2.96480 R22 2.78168 -0.00000 -0.00000 0.00000 0.00000 2.78168 R23 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 0.00000 -0.00000 0.00000 0.00000 2.63556 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 -0.00000 0.00000 -0.00000 0.00000 2.04694 R27 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 0.00000 -0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 -0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 -0.00000 0.00000 -0.00000 2.57287 R31 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 0.00000 -0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 -0.00000 0.00000 0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R37 2.64739 0.00000 -0.00000 0.00000 0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 0.00000 -0.00000 0.00000 0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 0.00000 -0.00000 0.00000 0.00000 2.64719 R43 2.70209 0.00000 -0.00000 0.00000 0.00000 2.70209 R44 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R45 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.55268 -0.00000 0.00000 -0.00000 0.00000 1.55268 A2 1.89068 0.00000 -0.00000 0.00000 0.00000 1.89068 A3 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 0.00000 0.00000 -0.00000 0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 -0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 -0.00000 0.00000 0.00000 2.25723 A8 1.96059 -0.00000 -0.00000 0.00000 0.00000 1.96059 A9 2.01413 0.00000 -0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 0.00000 -0.00000 -0.00000 2.14941 A11 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 0.00000 -0.00000 0.00000 0.00000 1.92528 A13 2.21866 -0.00000 -0.00000 0.00000 0.00000 2.21866 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.94669 -0.00000 -0.00000 0.00000 0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A18 1.91875 0.00000 -0.00000 0.00000 -0.00000 1.91875 A19 1.88249 -0.00000 0.00000 -0.00000 0.00000 1.88249 A20 1.91972 -0.00000 -0.00000 0.00000 0.00000 1.91972 A21 1.83448 0.00000 -0.00000 0.00000 0.00000 1.83448 A22 1.94220 0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 -0.00000 -0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 -0.00000 -0.00000 0.00000 0.00000 1.85740 A27 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A28 2.11203 0.00000 -0.00000 0.00000 0.00000 2.11203 A29 2.07823 -0.00000 -0.00000 -0.00000 -0.00000 2.07823 A30 2.08485 0.00000 -0.00000 0.00000 0.00000 2.08485 A31 2.12871 -0.00000 0.00000 -0.00000 -0.00000 2.12871 A32 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 A33 2.07197 -0.00000 -0.00000 0.00000 0.00000 2.07197 A34 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A35 2.11798 0.00000 -0.00000 0.00000 0.00000 2.11798 A36 2.03967 0.00000 0.00000 -0.00000 -0.00000 2.03967 A37 2.08086 -0.00000 -0.00000 0.00000 0.00000 2.08086 A38 2.15974 0.00000 -0.00000 0.00000 0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A43 2.22977 -0.00000 0.00000 -0.00000 -0.00000 2.22977 A44 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 A45 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A46 1.96458 0.00000 -0.00000 0.00000 0.00000 1.96458 A47 2.19003 -0.00000 -0.00000 0.00000 0.00000 2.19003 A48 2.12746 0.00000 0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 0.00000 0.00000 -0.00000 -0.00000 1.94409 A50 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A51 2.23424 -0.00000 -0.00000 0.00000 0.00000 2.23424 A52 2.00275 -0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 0.00000 -0.00000 0.00000 0.00000 2.08951 A54 2.19081 -0.00000 0.00000 -0.00000 -0.00000 2.19081 A55 2.12563 -0.00000 -0.00000 -0.00000 -0.00000 2.12563 A56 2.08021 0.00000 -0.00000 0.00000 0.00000 2.08021 A57 2.07735 0.00000 0.00000 -0.00000 -0.00000 2.07735 A58 2.10738 -0.00000 -0.00000 0.00000 0.00000 2.10739 A59 2.10321 0.00000 -0.00000 0.00000 0.00000 2.10321 A60 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A61 2.09135 0.00000 0.00000 -0.00000 0.00000 2.09135 A62 2.10295 -0.00000 -0.00000 0.00000 0.00000 2.10295 A63 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A64 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A65 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A67 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A68 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08838 A69 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A70 2.10583 0.00000 -0.00000 0.00000 0.00000 2.10583 A71 2.07225 0.00000 0.00000 -0.00000 -0.00000 2.07225 A72 2.10511 -0.00000 -0.00000 0.00000 0.00000 2.10511 A73 3.13991 -0.00000 -0.00000 -0.00001 -0.00001 3.13991 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D1 -0.00305 -0.00000 -0.00000 0.00000 -0.00000 -0.00305 D2 3.08816 0.00000 0.00000 0.00000 0.00000 3.08816 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12104 0.00000 0.00000 -0.00000 -0.00000 3.12104 D5 -2.90163 -0.00000 -0.00000 0.00000 0.00000 -2.90162 D6 -0.83803 -0.00000 -0.00000 -0.00000 -0.00000 -0.83803 D7 1.23950 -0.00000 -0.00000 0.00000 0.00000 1.23950 D8 0.00337 -0.00000 -0.00000 -0.00000 -0.00000 0.00337 D9 3.13848 0.00000 -0.00000 0.00000 0.00000 3.13848 D10 -0.01052 -0.00000 -0.00000 0.00000 0.00000 -0.01052 D11 3.12560 0.00000 0.00000 -0.00000 0.00000 3.12560 D12 -0.01133 -0.00000 -0.00000 -0.00000 -0.00000 -0.01133 D13 -3.04750 -0.00000 -0.00000 -0.00000 -0.00000 -3.04750 D14 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D15 -3.13029 0.00000 0.00000 -0.00000 0.00000 -3.13029 D16 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D17 -3.12189 0.00000 0.00000 0.00000 0.00000 -3.12189 D18 3.03867 0.00000 0.00000 -0.00000 0.00000 3.03867 D19 -0.09774 0.00000 -0.00000 0.00000 -0.00000 -0.09774 D20 1.75718 -0.00000 -0.00000 -0.00000 -0.00000 1.75718 D21 -0.34777 -0.00000 0.00000 -0.00000 -0.00000 -0.34777 D22 -2.43808 -0.00000 0.00000 -0.00000 -0.00000 -2.43808 D23 -1.25606 0.00000 -0.00000 0.00000 -0.00000 -1.25606 D24 2.92218 0.00000 0.00000 -0.00000 0.00000 2.92218 D25 0.83187 0.00000 0.00000 -0.00000 0.00000 0.83187 D26 0.01036 0.00000 0.00000 -0.00000 0.00000 0.01036 D27 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D28 -0.01445 -0.00000 -0.00000 0.00000 0.00000 -0.01445 D29 -3.14076 0.00000 -0.00000 0.00000 0.00000 -3.14076 D30 1.17870 0.00000 0.00000 0.00000 0.00000 1.17871 D31 -0.90772 0.00000 0.00000 0.00000 0.00000 -0.90771 D32 -2.96939 0.00000 0.00000 0.00000 0.00000 -2.96939 D33 -3.02428 0.00000 0.00000 0.00000 0.00000 -3.02427 D34 1.17249 0.00000 0.00000 0.00000 0.00000 1.17249 D35 -0.88919 0.00000 0.00000 0.00000 0.00000 -0.88919 D36 -0.93108 0.00000 0.00000 0.00000 0.00000 -0.93108 D37 -3.01750 0.00000 0.00000 0.00000 0.00000 -3.01750 D38 1.20401 -0.00000 0.00000 0.00000 0.00000 1.20401 D39 -0.08725 -0.00000 -0.00000 -0.00000 -0.00001 -0.08726 D40 -3.12965 -0.00000 -0.00000 -0.00000 -0.00001 -3.12965 D41 1.93141 -0.00000 -0.00000 -0.00000 -0.00001 1.93140 D42 -1.11099 -0.00000 -0.00000 -0.00000 -0.00001 -1.11099 D43 -2.22285 -0.00000 -0.00000 -0.00000 -0.00001 -2.22285 D44 1.01795 -0.00000 -0.00000 -0.00000 -0.00001 1.01794 D45 0.11707 -0.00000 -0.00000 0.00000 0.00000 0.11707 D46 -3.00841 -0.00000 -0.00000 0.00000 0.00000 -3.00841 D47 -1.94805 -0.00000 -0.00000 -0.00000 -0.00000 -1.94805 D48 1.20966 -0.00000 -0.00000 0.00000 0.00000 1.20966 D49 2.24388 -0.00000 -0.00000 -0.00000 -0.00000 2.24388 D50 -0.88160 -0.00000 -0.00000 0.00000 -0.00000 -0.88160 D51 -3.07176 -0.00000 0.00000 0.00000 0.00000 -3.07176 D52 -0.02101 -0.00000 0.00000 0.00000 0.00000 -0.02101 D53 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D54 3.02331 -0.00000 -0.00000 -0.00000 -0.00000 3.02331 D55 0.04433 0.00000 -0.00000 0.00000 0.00000 0.04433 D56 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D57 -2.99865 0.00000 0.00000 0.00000 0.00000 -2.99864 D58 0.08551 -0.00000 0.00000 0.00000 0.00000 0.08552 D59 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13963 D60 -0.06821 0.00000 0.00000 0.00000 0.00000 -0.06820 D61 0.08955 0.00000 -0.00000 0.00000 0.00000 0.08955 D62 -3.12221 0.00000 -0.00000 0.00000 -0.00000 -3.12221 D63 -3.11021 -0.00000 -0.00000 0.00000 0.00000 -3.11021 D64 0.11025 -0.00000 0.00000 -0.00000 -0.00000 0.11025 D65 0.10230 0.00000 0.00000 0.00000 0.00000 0.10230 D66 -2.96042 -0.00000 0.00000 -0.00000 -0.00000 -2.96042 D67 -0.04281 -0.00000 0.00000 -0.00000 -0.00000 -0.04281 D68 3.01600 -0.00000 -0.00000 -0.00000 -0.00000 3.01600 D69 3.03205 0.00000 -0.00000 -0.00000 -0.00000 3.03204 D70 -0.05047 0.00000 -0.00000 0.00000 0.00000 -0.05047 D71 0.08208 -0.00000 -0.00000 0.00000 -0.00000 0.08208 D72 -3.11431 0.00000 0.00000 0.00000 0.00000 -3.11431 D73 -3.07531 -0.00000 -0.00000 -0.00000 -0.00000 -3.07531 D74 0.01149 0.00000 0.00000 0.00000 0.00000 0.01149 D75 0.01199 -0.00000 0.00000 -0.00000 -0.00000 0.01199 D76 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D77 -3.11239 0.00000 0.00000 -0.00000 0.00000 -3.11239 D78 0.01290 0.00000 0.00000 -0.00000 -0.00000 0.01290 D79 -3.01211 -0.00000 -0.00000 -0.00000 -0.00000 -3.01211 D80 0.12828 -0.00000 0.00000 -0.00000 -0.00000 0.12828 D81 0.14653 -0.00000 -0.00000 0.00000 -0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 -0.00000 0.00000 -2.99626 D83 -3.13634 -0.00000 0.00000 -0.00000 0.00000 -3.13634 D84 0.01809 -0.00000 -0.00000 0.00000 0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 -0.00000 -0.00000 0.00000 -0.00000 -3.12231 D87 3.13666 0.00000 -0.00000 -0.00000 -0.00000 3.13666 D88 -0.00447 0.00000 -0.00000 0.00000 -0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 -0.00000 0.00000 -0.00609 D90 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D91 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D92 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D93 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D94 -0.01034 -0.00000 0.00000 -0.00000 0.00000 -0.01034 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D97 3.13462 -0.00000 -0.00000 0.00000 -0.00000 3.13462 D98 -0.00457 -0.00000 -0.00000 0.00000 -0.00000 -0.00457 D99 0.00294 0.00000 0.00000 -0.00000 0.00000 0.00294 D100 -3.13966 0.00000 -0.00000 0.00000 -0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D103 0.00144 -0.00000 -0.00000 0.00000 -0.00000 0.00144 D104 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D105 -3.13913 0.00000 -0.00000 0.00000 0.00000 -3.13913 D106 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.467097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254420 5.336982 7.766106 2 9 0 -0.158497 7.321277 1.373373 3 9 0 2.947462 10.156899 4.831779 4 8 0 2.765407 5.918189 5.082476 5 1 0 1.816857 5.736933 5.073933 6 7 0 4.930271 6.200300 1.540902 7 7 0 4.815978 8.229976 2.537927 8 7 0 4.713542 7.242190 3.452661 9 7 0 1.895307 7.706420 8.776918 10 7 0 -0.177704 9.180630 15.937728 11 6 0 4.947301 7.553269 1.412840 12 6 0 4.773140 6.042005 2.838042 13 6 0 4.437363 7.547572 4.828902 14 6 0 2.949583 7.314135 5.174168 15 6 0 2.050409 8.076325 4.138790 16 6 0 1.292364 7.351739 3.215582 17 6 0 0.564241 8.029913 2.248821 18 6 0 0.507658 9.428240 2.227346 19 6 0 1.300153 10.093475 3.124382 20 6 0 2.083316 9.467494 4.045522 21 6 0 2.586565 7.833935 6.502629 22 6 0 2.235091 7.108738 7.631227 23 6 0 1.799008 5.486960 9.395898 24 6 0 1.660989 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193877 27 6 0 0.794565 6.919731 13.439338 28 6 0 0.521406 8.282972 13.609413 29 6 0 0.629857 9.156865 12.519969 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135828 8.779313 14.893757 32 1 0 5.065652 8.055804 0.462902 33 1 0 4.693115 5.108534 3.375975 34 1 0 1.317947 6.269565 3.176088 35 1 0 -0.202934 9.921155 1.566751 36 1 0 2.573925 8.910972 6.628542 37 1 0 1.638673 4.608483 10.005520 38 1 0 1.388666 5.385049 12.084996 39 1 0 0.716087 6.246416 14.286185 40 1 0 0.419325 10.212427 12.655538 41 1 0 1.091554 9.336076 10.427476 42 1 0 4.696636 8.592298 4.991430 43 1 0 5.037622 6.907410 5.481668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115240 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.926999 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830714 5.213465 5.515077 4.160405 4.731846 7 N 6.501141 5.189154 3.530742 4.002990 4.652023 8 N 5.318167 5.297779 3.676484 2.864351 3.644874 9 N 2.600950 7.692785 4.761933 4.195682 4.194893 10 N 9.352233 14.682575 11.578509 11.710761 11.569761 11 C 7.247587 5.111219 4.739978 4.571693 5.148044 12 C 5.579141 5.301211 4.923459 3.013935 3.719125 13 C 4.275408 5.754461 3.004729 2.348324 3.194606 14 C 3.333246 4.909812 2.863310 1.411026 1.944397 15 C 4.550059 3.618963 2.369331 2.461568 2.530177 16 C 5.068734 2.345136 3.635982 2.776727 2.517173 17 C 6.367811 1.338254 4.107978 4.163426 3.848125 18 C 7.104044 2.369035 3.642343 5.056645 4.841778 19 C 6.714198 3.588701 2.373363 4.838813 4.800749 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840159 2.884120 2.391422 2.651611 22 C 1.776988 6.703371 4.199484 2.862651 2.931983 23 C 1.698857 8.459164 6.630118 4.441339 4.329224 24 C 2.559995 8.600001 6.090339 4.894457 4.816783 25 C 3.992767 9.829030 7.084135 6.351102 6.248569 26 C 4.691204 10.936864 8.436149 7.307485 7.184167 27 C 6.068100 12.110206 9.444803 8.644330 8.510234 28 C 6.769522 12.292592 9.297538 9.128877 9.000829 29 C 6.311095 11.324200 8.091948 8.388438 8.279393 30 C 5.000906 10.063696 6.895756 7.004726 6.910791 31 C 8.193991 13.601959 10.537857 10.552817 10.416855 32 H 8.284431 5.353524 5.290408 5.585785 6.098643 33 H 5.027193 5.696033 5.536485 2.698842 3.398648 34 H 4.776500 2.556515 4.528575 2.419281 2.033328 35 H 8.092295 2.607439 4.543235 6.098780 5.821306 36 H 3.764245 6.132704 2.218157 3.373979 3.614482 37 H 2.434098 9.225131 7.698405 5.217396 5.062183 38 H 4.405071 10.994615 8.820972 7.156461 7.032934 39 H 6.760545 12.986953 10.471710 9.434813 9.291762 40 H 7.144515 11.661042 8.222273 9.016422 8.914252 41 H 4.942459 9.359424 5.952307 6.561460 6.491557 42 H 4.925477 6.186934 2.352249 3.299817 4.056235 43 H 3.928245 6.636945 3.917947 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908649 6.041993 0.000000 10 N 15.564137 14.331618 13.548385 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806060 14.351432 13 C 3.587344 2.420245 1.436514 4.698310 12.139677 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308375 3.199178 2.873818 4.655440 12.058147 16 C 4.167102 3.694100 3.431132 5.605158 12.936728 17 C 4.786528 4.266248 4.391633 6.670266 13.757210 18 C 5.518180 4.482624 4.895884 6.912824 13.729735 19 C 5.553555 4.022136 4.459688 6.164690 12.930552 20 C 5.005280 3.357340 3.495933 5.052013 12.108636 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721704 5.818922 4.860138 1.336146 8.894508 23 C 8.486142 7.978596 6.848168 2.306168 7.768278 24 C 8.871034 8.009199 7.023225 1.344809 6.859440 25 C 10.292144 9.309679 8.383572 2.435543 5.389161 26 C 11.300522 10.475906 9.466924 3.715350 4.829731 27 C 12.617227 11.693129 10.732944 4.854758 3.506982 28 C 13.016319 11.875351 11.037067 5.056977 2.591447 29 C 12.156263 10.863880 10.127119 4.208988 3.511951 30 C 10.786084 9.546066 8.777665 2.825137 4.833685 31 C 14.420011 13.223922 12.418410 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377676 33 H 2.148415 3.234319 2.135132 6.614146 14.074960 34 H 3.965793 4.060378 3.542958 5.810955 13.174624 35 H 6.339971 5.384492 5.908067 7.829060 14.390066 36 H 6.227695 4.714201 4.177202 2.554797 9.711082 37 H 9.220534 8.886811 7.702675 3.342534 7.706805 38 H 11.152825 10.535017 9.435093 4.072938 5.630586 39 H 13.423997 12.600205 11.590360 5.820154 3.483686 40 H 12.648357 11.208333 10.580906 4.847916 3.491965 41 H 10.175462 8.794303 8.133338 2.454819 5.656683 42 H 4.205042 2.482981 2.047166 4.791883 11.996948 43 H 4.005142 3.234798 2.081820 4.622903 11.903627 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080326 3.738147 3.540081 2.565901 1.397129 17 C 4.487457 4.691886 4.678733 3.841855 2.404752 18 C 4.887676 5.480317 5.074208 4.372208 2.803815 19 C 4.762742 5.343972 4.385099 3.827136 2.379244 20 C 4.335629 4.519639 3.137087 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628698 23 C 8.826697 7.222119 5.662552 4.741876 5.865594 24 C 9.004072 7.633125 5.708512 4.792411 5.776107 25 C 10.361133 9.059196 7.026063 6.156029 7.044167 26 C 11.478309 10.034511 8.133652 7.294674 8.266479 27 C 12.739044 11.357242 9.370367 8.550596 9.455953 28 C 12.995284 11.794982 9.642246 8.831084 9.595481 29 C 12.024149 10.982206 8.731520 7.920705 8.569113 30 C 10.683285 9.610291 7.392520 6.548905 7.240397 31 C 14.366231 13.203704 11.014613 10.224205 10.946650 32 H 1.081172 3.127657 4.440158 5.217648 4.754394 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234282 3.479140 3.754444 2.783107 2.174321 35 H 5.670582 6.436249 6.148811 5.454207 3.885401 36 H 5.888957 5.237882 2.927450 2.192307 2.677605 37 H 9.667105 7.953151 6.577864 5.690430 6.827443 38 H 11.456874 9.868759 8.162228 7.342845 8.415643 39 H 13.613744 12.147487 10.246029 9.442318 10.397048 40 H 12.408544 11.520910 9.192515 8.412681 8.930754 41 H 9.965382 9.055633 6.762929 5.927711 6.484901 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120759 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743264 2.359335 1.369402 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565410 4.714137 5.014151 4.262972 2.993183 22 C 4.521693 5.710569 6.129115 5.485838 4.294653 23 C 6.475367 7.685829 8.281873 7.797483 6.674728 24 C 6.579966 7.689944 8.056969 7.409870 6.314188 25 C 7.882124 8.906482 9.152403 8.446108 7.419919 26 C 9.025127 10.089084 10.425200 9.777852 8.740003 27 C 10.244980 11.247810 11.492768 10.804008 9.818134 28 C 10.463904 11.363491 11.439549 10.668657 9.762718 29 C 9.501000 10.332996 10.296926 9.465917 8.603795 30 C 8.174977 9.062888 9.096327 8.282751 7.356511 31 C 11.821815 12.674366 12.688473 11.899616 11.043120 32 H 4.723416 4.842817 5.076628 5.041285 4.870561 33 H 4.077107 5.181943 6.123501 6.035323 5.124439 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965085 4.898679 4.889535 3.911514 2.687453 37 H 7.331346 8.545582 9.220046 8.806235 7.702549 38 H 9.085353 10.218871 10.690970 10.122732 9.043342 39 H 11.140560 12.169719 12.473294 11.820611 10.822007 40 H 9.902450 10.634103 10.458009 9.572510 8.800919 41 H 7.482601 8.299067 8.221409 7.345226 6.459891 42 H 4.035058 4.991480 5.087878 4.156381 2.913786 43 H 4.399947 5.632269 6.120930 5.447612 4.164669 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602761 2.546482 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464304 5.538176 4.959329 3.755396 2.420590 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532488 7.764914 9.852326 9.980961 11.315430 33 H 4.652024 5.305645 6.690182 7.276089 8.726485 34 H 3.888768 4.625324 6.287282 6.620012 7.989236 35 H 6.041580 7.115584 9.217668 8.958971 9.992459 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904137 4.624626 3.405594 41 H 4.460483 3.753361 4.047263 2.660275 2.144580 42 H 2.703930 3.902394 6.118718 5.926248 7.117332 43 H 2.812204 3.537699 5.275177 5.454047 6.772622 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719521 32 H 12.466542 13.708419 13.911597 12.894242 11.569634 33 H 9.589717 10.943053 11.497977 10.794058 9.420534 34 H 9.020690 10.297133 10.655634 9.803983 8.456225 35 H 11.265815 12.286655 12.175140 11.011388 9.865986 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154873 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303785 9.454670 9.581120 8.575332 7.292061 43 H 7.761908 9.018215 9.399394 8.603843 7.279079 31 32 33 34 35 31 C 0.000000 32 H 15.266834 0.000000 33 H 12.919087 4.160670 0.000000 34 H 12.041595 4.959568 3.574872 0.000000 35 H 13.380122 5.697018 7.099713 4.270498 0.000000 36 H 8.618320 6.704859 5.434031 4.524814 5.861156 37 H 6.599184 10.709331 7.316457 7.035851 10.140455 38 H 4.580369 12.479031 9.318953 8.952988 11.564728 39 H 2.668597 14.603964 11.668085 11.126411 13.271485 40 H 2.672791 13.224968 11.420390 10.306001 11.110052 41 H 4.601203 10.803947 8.975913 7.876380 8.973877 42 H 10.903762 4.575103 3.840094 4.483982 6.123731 43 H 10.775854 5.148554 2.790804 4.422502 7.202268 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486795 42 H 2.699554 7.096691 8.458592 10.379807 8.925176 43 H 3.376298 6.107631 7.696518 9.830162 9.149657 41 42 43 41 H 0.000000 42 H 6.565091 0.000000 43 H 6.777233 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332766 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693300586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388446231 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= 0.000004 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000000062 -0.000000168 2 9 0.000000034 -0.000000133 0.000000017 3 9 -0.000000257 0.000000075 0.000000042 4 8 0.000000164 0.000000056 -0.000000011 5 1 0.000000190 0.000000000 -0.000000001 6 7 0.000000144 0.000000344 -0.000000048 7 7 -0.000000127 0.000000112 0.000000146 8 7 0.000000045 0.000000379 -0.000000050 9 7 -0.000000017 0.000000058 -0.000000061 10 7 -0.000000132 -0.000000281 -0.000000007 11 6 0.000000050 0.000000331 -0.000000043 12 6 0.000000116 0.000000402 0.000000121 13 6 0.000000132 0.000000221 -0.000000157 14 6 -0.000000006 0.000000052 -0.000000005 15 6 -0.000000067 0.000000192 -0.000000095 16 6 -0.000000014 -0.000000025 -0.000000026 17 6 0.000000011 0.000000045 0.000000061 18 6 -0.000000097 0.000000097 0.000000183 19 6 -0.000000305 -0.000000540 -0.000000109 20 6 -0.000000214 0.000000080 -0.000000069 21 6 0.000000009 0.000000031 -0.000000054 22 6 0.000000053 0.000000068 -0.000000001 23 6 0.000000205 -0.000000111 0.000000036 24 6 0.000000071 -0.000000107 0.000000008 25 6 -0.000000014 0.000000018 0.000000005 26 6 0.000000099 -0.000000213 0.000000004 27 6 0.000000048 -0.000000243 0.000000069 28 6 -0.000000059 -0.000000056 -0.000000058 29 6 -0.000000148 -0.000000217 -0.000000008 30 6 -0.000000112 -0.000000109 0.000000005 31 6 -0.000000191 -0.000000345 0.000000100 32 1 -0.000000032 0.000000339 0.000000002 33 1 0.000000239 0.000000255 -0.000000036 34 1 0.000000118 -0.000000031 -0.000000009 35 1 -0.000000136 -0.000000239 0.000000077 36 1 -0.000000131 0.000000069 0.000000025 37 1 0.000000253 -0.000000184 0.000000042 38 1 0.000000213 -0.000000205 -0.000000029 39 1 0.000000118 -0.000000252 0.000000012 40 1 -0.000000248 -0.000000254 0.000000019 41 1 -0.000000171 -0.000000146 0.000000026 42 1 -0.000000109 0.000000221 0.000000038 43 1 0.000000040 0.000000306 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000540 RMS 0.000000155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000054 Search for a local minimum. Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.73D-11 DEPred=-5.47D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 2.29D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Eigenvalues --- 0.00242 0.00871 0.01146 0.01156 0.01218 Eigenvalues --- 0.01465 0.01545 0.01569 0.01590 0.01751 Eigenvalues --- 0.01784 0.01812 0.01860 0.02011 0.02047 Eigenvalues --- 0.02079 0.02083 0.02140 0.02149 0.02153 Eigenvalues --- 0.02164 0.02183 0.02184 0.02191 0.02214 Eigenvalues --- 0.02216 0.02240 0.02246 0.02277 0.02314 Eigenvalues --- 0.02423 0.02458 0.02497 0.02550 0.02601 Eigenvalues --- 0.03428 0.04449 0.05463 0.05708 0.06685 Eigenvalues --- 0.07222 0.07649 0.09250 0.12749 0.14966 Eigenvalues --- 0.15965 0.15974 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16047 0.16098 Eigenvalues --- 0.16979 0.19011 0.21825 0.22088 0.22164 Eigenvalues --- 0.22796 0.23289 0.23404 0.23594 0.23756 Eigenvalues --- 0.23881 0.23970 0.24567 0.24882 0.24944 Eigenvalues --- 0.24956 0.24981 0.24990 0.24998 0.25130 Eigenvalues --- 0.25504 0.26239 0.27541 0.27875 0.28841 Eigenvalues --- 0.34098 0.34443 0.35040 0.35127 0.35283 Eigenvalues --- 0.35404 0.35416 0.35463 0.35470 0.35613 Eigenvalues --- 0.35653 0.35798 0.35866 0.35977 0.36743 Eigenvalues --- 0.39271 0.41013 0.41642 0.42302 0.42756 Eigenvalues --- 0.43835 0.44264 0.44817 0.45431 0.45504 Eigenvalues --- 0.46494 0.46527 0.46903 0.47131 0.47464 Eigenvalues --- 0.48475 0.50912 0.51855 0.53647 0.53848 Eigenvalues --- 0.54069 0.54297 0.55914 0.57483 0.58024 Eigenvalues --- 0.60822 0.67175 1.27425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.37147740D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41738552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 -0.00000 0.00000 -0.00000 -0.00000 2.56837 R8 2.48721 0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55145 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 -0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 -0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.91973 0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 0.00000 0.00000 -0.00000 -0.00000 2.78168 R23 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 -0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 -0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 -0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 0.00000 0.00000 0.00000 0.00000 2.63284 R34 2.04324 0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77893 0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R41 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R45 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.55268 0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 -0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 0.00000 0.00000 0.00000 0.00000 1.78240 A5 1.91632 0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 0.00000 0.00000 0.00000 0.00000 1.96059 A9 2.01413 -0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21866 -0.00000 0.00000 -0.00000 -0.00000 2.21866 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A19 1.88249 -0.00000 0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 0.00000 0.00000 0.00000 0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A23 1.95606 -0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 0.00000 0.00000 1.90816 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 -0.00000 0.00000 -0.00000 -0.00000 1.85740 A27 2.08873 0.00000 0.00000 0.00000 0.00000 2.08873 A28 2.11203 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 -0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 -0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 0.00000 0.00000 0.00000 0.00000 2.12871 A32 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A34 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A35 2.11798 0.00000 0.00000 0.00000 0.00000 2.11798 A36 2.03967 -0.00000 0.00000 -0.00000 -0.00000 2.03967 A37 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A38 2.15974 0.00000 0.00000 0.00000 0.00000 2.15974 A39 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A40 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12339 0.00000 0.00000 0.00000 0.00000 2.12339 A42 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A43 2.22977 -0.00000 0.00000 -0.00000 -0.00000 2.22977 A44 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A45 2.00635 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2.08888 A64 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A65 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A66 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A67 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A68 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A69 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A70 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10583 A71 2.07225 -0.00000 0.00000 0.00000 0.00000 2.07225 A72 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10511 A73 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 A74 3.14109 0.00000 0.00000 0.00000 0.00000 3.14110 D1 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00305 D2 3.08816 0.00000 0.00000 0.00000 0.00000 3.08816 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12104 -0.00000 0.00000 -0.00000 -0.00000 3.12104 D5 -2.90162 -0.00000 0.00000 -0.00000 -0.00000 -2.90163 D6 -0.83803 0.00000 0.00000 -0.00000 -0.00000 -0.83803 D7 1.23950 -0.00000 0.00000 -0.00000 -0.00000 1.23950 D8 0.00337 -0.00000 0.00000 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0.01036 D27 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D28 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D29 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D30 1.17871 0.00000 0.00000 0.00000 0.00000 1.17871 D31 -0.90771 -0.00000 0.00000 0.00000 0.00000 -0.90771 D32 -2.96939 0.00000 0.00000 0.00000 0.00000 -2.96939 D33 -3.02427 0.00000 0.00000 0.00000 0.00000 -3.02427 D34 1.17249 -0.00000 0.00000 0.00000 0.00000 1.17249 D35 -0.88919 0.00000 0.00000 0.00000 0.00000 -0.88918 D36 -0.93108 0.00000 0.00000 0.00000 0.00000 -0.93108 D37 -3.01750 -0.00000 0.00000 0.00000 0.00000 -3.01750 D38 1.20401 -0.00000 0.00000 0.00000 0.00000 1.20401 D39 -0.08726 0.00000 0.00000 0.00000 0.00000 -0.08726 D40 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D41 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 D42 -1.11099 0.00000 0.00000 0.00000 0.00000 -1.11099 D43 -2.22285 0.00000 0.00000 0.00000 0.00000 -2.22285 D44 1.01794 0.00000 0.00000 0.00000 0.00000 1.01794 D45 0.11707 -0.00000 0.00000 -0.00000 -0.00000 0.11707 D46 -3.00841 0.00000 0.00000 0.00000 0.00000 -3.00841 D47 -1.94805 -0.00000 0.00000 -0.00000 -0.00000 -1.94805 D48 1.20966 0.00000 0.00000 0.00000 0.00000 1.20966 D49 2.24388 -0.00000 0.00000 -0.00000 -0.00000 2.24388 D50 -0.88160 0.00000 0.00000 0.00000 0.00000 -0.88159 D51 -3.07176 -0.00000 0.00000 -0.00000 -0.00000 -3.07176 D52 -0.02101 -0.00000 0.00000 -0.00000 -0.00000 -0.02101 D53 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.02331 0.00000 0.00000 0.00000 0.00000 3.02331 D55 0.04433 0.00000 0.00000 0.00000 0.00000 0.04434 D56 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D57 -2.99864 -0.00000 0.00000 -0.00000 -0.00000 -2.99864 D58 0.08552 -0.00000 0.00000 -0.00000 -0.00000 0.08552 D59 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D60 -0.06820 0.00000 0.00000 0.00000 0.00000 -0.06820 D61 0.08955 -0.00000 0.00000 -0.00000 -0.00000 0.08955 D62 -3.12221 -0.00000 0.00000 -0.00000 -0.00000 -3.12221 D63 -3.11021 -0.00000 0.00000 -0.00000 -0.00000 -3.11021 D64 0.11025 -0.00000 0.00000 -0.00000 -0.00000 0.11025 D65 0.10230 0.00000 0.00000 -0.00000 -0.00000 0.10230 D66 -2.96042 -0.00000 0.00000 -0.00000 -0.00000 -2.96042 D67 -0.04281 -0.00000 0.00000 -0.00000 -0.00000 -0.04281 D68 3.01600 -0.00000 0.00000 -0.00000 -0.00000 3.01600 D69 3.03204 0.00000 0.00000 0.00000 0.00000 3.03204 D70 -0.05047 0.00000 0.00000 0.00000 0.00000 -0.05047 D71 0.08208 0.00000 0.00000 0.00000 0.00000 0.08209 D72 -3.11431 0.00000 0.00000 0.00000 0.00000 -3.11430 D73 -3.07531 0.00000 0.00000 0.00000 0.00000 -3.07531 D74 0.01149 0.00000 0.00000 0.00000 0.00000 0.01149 D75 0.01199 -0.00000 0.00000 -0.00000 -0.00000 0.01199 D76 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D77 -3.11239 0.00000 0.00000 0.00000 0.00000 -3.11239 D78 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D79 -3.01211 -0.00000 0.00000 -0.00000 -0.00000 -3.01211 D80 0.12828 0.00000 0.00000 0.00000 0.00000 0.12828 D81 0.14653 0.00000 0.00000 0.00000 0.00000 0.14653 D82 -2.99626 0.00000 0.00000 0.00000 0.00000 -2.99626 D83 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D84 0.01809 0.00000 0.00000 0.00000 0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 -0.00000 0.00000 -0.00000 -0.00000 -3.12231 D87 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D88 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D89 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D90 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D91 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D92 -3.13932 -0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D94 -0.01034 0.00000 0.00000 0.00000 0.00000 -0.01034 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D97 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D98 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D99 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.004860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254424 5.336981 7.766106 2 9 0 -0.158503 7.321278 1.373379 3 9 0 2.947466 10.156898 4.831778 4 8 0 2.765408 5.918188 5.082477 5 1 0 1.816858 5.736932 5.073935 6 7 0 4.930270 6.200302 1.540899 7 7 0 4.815978 8.229976 2.537926 8 7 0 4.713542 7.242190 3.452659 9 7 0 1.895310 7.706420 8.776918 10 7 0 -0.177709 9.180633 15.937725 11 6 0 4.947301 7.553270 1.412839 12 6 0 4.773139 6.042005 2.838039 13 6 0 4.437365 7.547571 4.828900 14 6 0 2.949585 7.314134 5.174168 15 6 0 2.050410 8.076324 4.138791 16 6 0 1.292362 7.351739 3.215585 17 6 0 0.564238 8.029914 2.248825 18 6 0 0.507656 9.428241 2.227350 19 6 0 1.300155 10.093474 3.124384 20 6 0 2.083319 9.467493 4.045523 21 6 0 2.586569 7.833934 6.502629 22 6 0 2.235095 7.108738 7.631227 23 6 0 1.799011 5.486959 9.395898 24 6 0 1.660991 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167624 6.442023 12.193877 27 6 0 0.794563 6.919731 13.439338 28 6 0 0.521403 8.282972 13.609411 29 6 0 0.629855 9.156865 12.519967 30 6 0 1.003167 8.669693 11.278435 31 6 0 0.135823 8.779314 14.893755 32 1 0 5.065650 8.055806 0.462900 33 1 0 4.693115 5.108534 3.375971 34 1 0 1.317944 6.269566 3.176092 35 1 0 -0.202936 9.921156 1.566756 36 1 0 2.573928 8.910971 6.628542 37 1 0 1.638675 4.608483 10.005520 38 1 0 1.388667 5.385049 12.084996 39 1 0 0.716084 6.246417 14.286184 40 1 0 0.419321 10.212427 12.655536 41 1 0 1.091554 9.336076 10.427474 42 1 0 4.696639 8.592296 4.991430 43 1 0 5.037624 6.907407 5.481665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115238 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830716 5.213469 5.515075 4.160407 4.731848 7 N 6.501142 5.189158 3.530739 4.002991 4.652024 8 N 5.318168 5.297781 3.676482 2.864352 3.644875 9 N 2.600950 7.692781 4.761933 4.195681 4.194892 10 N 9.352234 14.682566 11.578509 11.710760 11.569758 11 C 7.247588 5.111224 4.739975 4.571694 5.148046 12 C 5.579143 5.301213 4.923456 3.013937 3.719126 13 C 4.275408 5.754462 3.004729 2.348324 3.194606 14 C 3.333245 4.909812 2.863310 1.411026 1.944397 15 C 4.550059 3.618963 2.369330 2.461568 2.530177 16 C 5.068733 2.345136 3.635982 2.776727 2.517173 17 C 6.367810 1.338254 4.107978 4.163426 3.848125 18 C 7.104043 2.369035 3.642343 5.056646 4.841778 19 C 6.714197 3.588701 2.373363 4.838813 4.800749 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651610 22 C 1.776988 6.703369 4.199484 2.862651 2.931982 23 C 1.698857 8.459161 6.630118 4.441339 4.329223 24 C 2.559995 8.599997 6.090340 4.894457 4.816782 25 C 3.992767 9.829024 7.084136 6.351102 6.248567 26 C 4.691205 10.936858 8.436150 7.307485 7.184165 27 C 6.068100 12.110199 9.444804 8.644330 8.510233 28 C 6.769523 12.292584 9.297539 9.128876 9.000827 29 C 6.311096 11.324192 8.091949 8.388438 8.279391 30 C 5.000906 10.063689 6.895757 7.004725 6.910788 31 C 8.193992 13.601951 10.537858 10.552817 10.416853 32 H 8.284432 5.353530 5.290405 5.585786 6.098645 33 H 5.027195 5.696034 5.536483 2.698843 3.398650 34 H 4.776499 2.556515 4.528575 2.419281 2.033328 35 H 8.092294 2.607438 4.543235 6.098780 5.821306 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225127 7.698406 5.217396 5.062181 38 H 4.405072 10.994611 8.820973 7.156461 7.032933 39 H 6.760546 12.986946 10.471711 9.434813 9.291761 40 H 7.144515 11.661033 8.222274 9.016421 8.914249 41 H 4.942459 9.359418 5.952308 6.561459 6.491555 42 H 4.925476 6.186937 2.352249 3.299817 4.056236 43 H 3.928245 6.636946 3.917946 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989953 6.908649 6.041993 0.000000 10 N 15.564139 14.331618 13.548387 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806061 14.351434 13 C 3.587344 2.420245 1.436514 4.698311 12.139678 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308375 3.199178 2.873818 4.655439 12.058145 16 C 4.167104 3.694102 3.431134 5.605156 12.936723 17 C 4.786530 4.266251 4.391634 6.670263 13.757203 18 C 5.518181 4.482625 4.895884 6.912822 13.729728 19 C 5.553553 4.022135 4.459687 6.164689 12.930548 20 C 5.005278 3.357338 3.495932 5.052013 12.108634 21 C 5.725422 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860139 1.336146 8.894508 23 C 8.486144 7.978597 6.848169 2.306168 7.768278 24 C 8.871035 8.009199 7.023226 1.344810 6.859440 25 C 10.292146 9.309679 8.383573 2.435543 5.389161 26 C 11.300525 10.475907 9.466926 3.715350 4.829731 27 C 12.617230 11.693130 10.732946 4.854758 3.506983 28 C 13.016321 11.875351 11.037069 5.056978 2.591447 29 C 12.156265 10.863880 10.127120 4.208988 3.511950 30 C 10.786085 9.546066 8.777666 2.825137 4.833685 31 C 14.420013 13.223923 12.418412 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904831 16.377675 33 H 2.148415 3.234318 2.135132 6.614148 14.074963 34 H 3.965797 4.060382 3.542961 5.810952 13.174619 35 H 6.339971 5.384493 5.908067 7.829057 14.390058 36 H 6.227695 4.714200 4.177202 2.554797 9.711082 37 H 9.220537 8.886812 7.702676 3.342534 7.706806 38 H 11.152828 10.535018 9.435095 4.072938 5.630587 39 H 13.424000 12.600206 11.590363 5.820154 3.483687 40 H 12.648358 11.208333 10.580907 4.847916 3.491964 41 H 10.175462 8.794302 8.133339 2.454819 5.656682 42 H 4.205042 2.482981 2.047166 4.791883 11.996949 43 H 4.005142 3.234798 2.081820 4.622905 11.903631 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225084 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080329 3.738148 3.540082 2.565901 1.397129 17 C 4.487460 4.691887 4.678734 3.841855 2.404752 18 C 4.887677 5.480317 5.074209 4.372208 2.803814 19 C 4.762741 5.343970 4.385098 3.827136 2.379243 20 C 4.335628 4.519637 3.137087 2.580932 1.394680 21 C 5.617632 4.628318 2.511736 1.471999 2.435970 22 C 6.798678 5.527590 3.591045 2.567065 3.628698 23 C 8.826699 7.222121 5.662553 4.741876 5.865594 24 C 9.004073 7.633126 5.708513 4.792411 5.776106 25 C 10.361134 9.059198 7.026065 6.156029 7.044166 26 C 11.478310 10.034513 8.133654 7.294674 8.266478 27 C 12.739045 11.357245 9.370369 8.550596 9.455952 28 C 12.995285 11.794985 9.642248 8.831084 9.595479 29 C 12.024149 10.982208 8.731522 7.920705 8.569111 30 C 10.683285 9.610293 7.392522 6.548905 7.240395 31 C 14.366232 13.203706 11.014616 10.224206 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754394 33 H 3.145669 1.080344 2.850494 3.337377 4.046426 34 H 4.234287 3.479143 3.754445 2.783107 2.174321 35 H 5.670583 6.436249 6.148812 5.454207 3.885401 36 H 5.888957 5.237882 2.927451 2.192307 2.677605 37 H 9.667107 7.953153 6.577865 5.690430 6.827442 38 H 11.456876 9.868762 8.162230 7.342846 8.415643 39 H 13.613746 12.147490 10.246031 9.442319 10.397047 40 H 12.408544 11.520912 9.192517 8.412681 8.930752 41 H 9.965382 9.055634 6.762931 5.927711 6.484899 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406413 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014150 4.262971 2.993183 22 C 4.521691 5.710568 6.129114 5.485837 4.294652 23 C 6.475366 7.685827 8.281871 7.797482 6.674728 24 C 6.579963 7.689940 8.056966 7.409868 6.314187 25 C 7.882121 8.906478 9.152399 8.446106 7.419918 26 C 9.025124 10.089079 10.425196 9.777850 8.740002 27 C 10.244977 11.247805 11.492763 10.804006 9.818133 28 C 10.463900 11.363485 11.439544 10.668654 9.762717 29 C 9.500996 10.332990 10.296920 9.465914 8.603793 30 C 8.174973 9.062882 9.096322 8.282748 7.356510 31 C 11.821811 12.674360 12.688467 11.899613 11.043119 32 H 4.723419 4.842820 5.076629 5.041284 4.870559 33 H 4.077108 5.181944 6.123501 6.035322 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088251 2.171447 3.402508 36 H 3.965084 4.898677 4.889534 3.911513 2.687453 37 H 7.331344 8.545579 9.220044 8.806234 7.702549 38 H 9.085351 10.218867 10.690967 10.122731 9.043341 39 H 11.140556 12.169714 12.473289 11.820608 10.822006 40 H 9.902445 10.634096 10.458003 9.572506 8.800917 41 H 7.482597 8.299062 8.221404 7.345223 6.459890 42 H 4.035060 4.991482 5.087880 4.156381 2.913787 43 H 4.399948 5.632270 6.120930 5.447612 4.164669 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028360 4.733051 3.023157 2.508695 1.400442 27 C 7.222533 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268021 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792662 7.742227 6.620591 5.697881 4.227600 32 H 6.532488 7.764914 9.852327 9.980961 11.315431 33 H 4.652025 5.305647 6.690185 7.276092 8.726488 34 H 3.888767 4.625323 6.287280 6.620009 7.989233 35 H 6.041579 7.115582 9.217666 8.958967 9.992454 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499180 1.081234 2.228360 2.933940 38 H 6.212474 4.850113 2.722135 2.744237 2.163841 39 H 8.161045 6.880366 5.066005 4.655812 3.406257 40 H 6.943519 6.178479 5.904137 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703929 3.902394 6.118718 5.926248 7.117333 43 H 2.812204 3.537700 5.275178 5.454049 6.772625 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466544 13.708420 13.911597 12.894242 11.569634 33 H 9.589721 10.943057 11.497980 10.794060 9.420537 34 H 9.020687 10.297129 10.655630 9.803978 8.456221 35 H 11.265811 12.286649 12.175133 11.011381 9.865980 36 H 6.248707 7.315608 7.303409 6.208766 4.913961 37 H 2.893555 4.224393 5.266707 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084441 42 H 8.303786 9.454672 9.581121 8.575334 7.292062 43 H 7.761911 9.018219 9.399398 8.603847 7.279082 31 32 33 34 35 31 C 0.000000 32 H 15.266834 0.000000 33 H 12.919090 4.160670 0.000000 34 H 12.041590 4.959573 3.574874 0.000000 35 H 13.380115 5.697020 7.099712 4.270498 0.000000 36 H 8.618320 6.704858 5.434032 4.524813 5.861154 37 H 6.599184 10.709332 7.316460 7.035848 10.140452 38 H 4.580369 12.479033 9.318957 8.952986 11.564724 39 H 2.668597 14.603965 11.668090 11.126407 13.271479 40 H 2.672791 13.224967 11.420393 10.305996 11.110044 41 H 4.601203 10.803947 8.975915 7.876376 8.973871 42 H 10.903764 4.575103 3.840094 4.483984 6.123733 43 H 10.775858 5.148554 2.790804 4.422503 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548882 0.000000 38 H 6.603777 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777816 4.294912 4.957481 2.486794 42 H 2.699554 7.096691 8.458593 10.379809 8.925178 43 H 3.376299 6.107632 7.696522 9.830166 9.149661 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777236 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693372401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388518075 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 0.000000001 0.000000151 2 9 0.000000023 -0.000000187 -0.000000037 3 9 -0.000000211 0.000000141 0.000000112 4 8 0.000000245 0.000000064 -0.000000050 5 1 0.000000165 0.000000011 -0.000000027 6 7 0.000000140 0.000000367 0.000000057 7 7 -0.000000025 0.000000439 -0.000000031 8 7 0.000000020 0.000000251 0.000000052 9 7 -0.000000052 -0.000000155 0.000000128 10 7 -0.000000199 -0.000000363 0.000000039 11 6 -0.000000007 0.000000258 -0.000000061 12 6 0.000000154 0.000000127 -0.000000063 13 6 -0.000000056 0.000000202 0.000000022 14 6 -0.000000015 0.000000052 0.000000034 15 6 0.000000030 -0.000000095 0.000000101 16 6 -0.000000012 -0.000000094 -0.000000012 17 6 -0.000000065 -0.000000190 -0.000000052 18 6 -0.000000269 -0.000000240 -0.000000111 19 6 -0.000000242 0.000000405 0.000000044 20 6 -0.000000027 -0.000000062 0.000000086 21 6 -0.000000005 0.000000028 -0.000000004 22 6 0.000000011 -0.000000048 0.000000057 23 6 0.000000167 0.000000061 -0.000000059 24 6 0.000000096 -0.000000173 -0.000000063 25 6 0.000000044 -0.000000224 -0.000000004 26 6 0.000000119 -0.000000111 -0.000000075 27 6 0.000000056 -0.000000175 -0.000000077 28 6 -0.000000102 -0.000000311 0.000000036 29 6 -0.000000164 -0.000000227 0.000000090 30 6 -0.000000092 -0.000000260 -0.000000007 31 6 -0.000000027 -0.000000206 -0.000000093 32 1 -0.000000033 0.000000362 0.000000016 33 1 0.000000232 0.000000289 -0.000000016 34 1 0.000000134 -0.000000055 -0.000000021 35 1 -0.000000258 -0.000000105 -0.000000026 36 1 -0.000000118 0.000000088 0.000000007 37 1 0.000000312 0.000000077 -0.000000139 38 1 0.000000180 -0.000000022 -0.000000023 39 1 0.000000115 -0.000000171 -0.000000053 40 1 -0.000000257 -0.000000208 0.000000037 41 1 -0.000000166 -0.000000131 0.000000018 42 1 -0.000000085 0.000000328 0.000000012 43 1 0.000000081 0.000000262 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000439 RMS 0.000000152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000057 Search for a local minimum. Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.19D-12 DEPred=-1.00D-12 R= 8.15D+00 Trust test= 8.15D+00 RLast= 6.83D-06 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 Eigenvalues --- 0.00252 0.00933 0.01147 0.01156 0.01219 Eigenvalues --- 0.01476 0.01551 0.01564 0.01591 0.01749 Eigenvalues --- 0.01792 0.01824 0.01869 0.02003 0.02055 Eigenvalues --- 0.02075 0.02079 0.02140 0.02149 0.02153 Eigenvalues --- 0.02169 0.02183 0.02187 0.02194 0.02214 Eigenvalues --- 0.02217 0.02242 0.02259 0.02284 0.02340 Eigenvalues --- 0.02439 0.02455 0.02520 0.02551 0.02836 Eigenvalues --- 0.03456 0.04359 0.05325 0.05607 0.06750 Eigenvalues --- 0.07200 0.08084 0.09173 0.12749 0.15069 Eigenvalues --- 0.15961 0.15972 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16025 0.16076 0.16175 Eigenvalues --- 0.16943 0.19149 0.21793 0.22098 0.22296 Eigenvalues --- 0.22792 0.23284 0.23433 0.23604 0.23833 Eigenvalues --- 0.23885 0.24047 0.24409 0.24895 0.24935 Eigenvalues --- 0.24951 0.24970 0.24992 0.25014 0.25307 Eigenvalues --- 0.25451 0.26255 0.27429 0.27983 0.29900 Eigenvalues --- 0.34348 0.34624 0.35023 0.35131 0.35185 Eigenvalues --- 0.35368 0.35413 0.35442 0.35577 0.35597 Eigenvalues --- 0.35654 0.35845 0.35849 0.36196 0.37389 Eigenvalues --- 0.38821 0.41052 0.41644 0.42359 0.42748 Eigenvalues --- 0.43850 0.44399 0.44898 0.45491 0.45731 Eigenvalues --- 0.46532 0.46719 0.46935 0.47267 0.47952 Eigenvalues --- 0.49599 0.50555 0.52034 0.53172 0.53844 Eigenvalues --- 0.54165 0.54281 0.56438 0.57533 0.58108 Eigenvalues --- 0.62122 0.93043 1.26728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.71707415D-13. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52312353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 0.00000 0.00000 0.00000 0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 -0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 -0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 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1.96059 -0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A18 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88249 0.00000 0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A23 1.95606 0.00000 0.00000 0.00000 0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 0.00000 0.00000 -0.00000 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2.08888 A64 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A65 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A67 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A68 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A69 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A70 2.10583 -0.00000 0.00000 0.00000 0.00000 2.10583 A71 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 A72 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10511 A73 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 A74 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D2 3.08816 -0.00000 0.00000 -0.00000 -0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12104 0.00000 0.00000 0.00000 0.00000 3.12104 D5 -2.90163 0.00000 0.00000 0.00000 0.00000 -2.90163 D6 -0.83803 -0.00000 0.00000 -0.00000 -0.00000 -0.83803 D7 1.23950 0.00000 0.00000 0.00000 0.00000 1.23950 D8 0.00337 0.00000 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0.01036 D27 -3.08291 0.00000 0.00000 0.00000 0.00000 -3.08291 D28 -0.01445 -0.00000 0.00000 -0.00000 -0.00000 -0.01445 D29 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D30 1.17871 -0.00000 0.00000 -0.00000 -0.00000 1.17871 D31 -0.90771 -0.00000 0.00000 -0.00000 -0.00000 -0.90771 D32 -2.96939 -0.00000 0.00000 -0.00000 -0.00000 -2.96939 D33 -3.02427 -0.00000 0.00000 -0.00000 -0.00000 -3.02427 D34 1.17249 -0.00000 0.00000 -0.00000 -0.00000 1.17249 D35 -0.88918 -0.00000 0.00000 -0.00000 -0.00000 -0.88919 D36 -0.93108 -0.00000 0.00000 -0.00000 -0.00000 -0.93108 D37 -3.01750 0.00000 0.00000 -0.00000 -0.00000 -3.01750 D38 1.20401 0.00000 0.00000 -0.00000 -0.00000 1.20401 D39 -0.08726 0.00000 0.00000 0.00000 0.00000 -0.08726 D40 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D41 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 D42 -1.11099 -0.00000 0.00000 0.00000 0.00000 -1.11099 D43 -2.22285 -0.00000 0.00000 0.00000 0.00000 -2.22285 D44 1.01794 -0.00000 0.00000 0.00000 0.00000 1.01794 D45 0.11707 -0.00000 0.00000 0.00000 0.00000 0.11707 D46 -3.00841 -0.00000 0.00000 -0.00000 -0.00000 -3.00841 D47 -1.94805 0.00000 0.00000 0.00000 0.00000 -1.94805 D48 1.20966 -0.00000 0.00000 -0.00000 -0.00000 1.20966 D49 2.24388 0.00000 0.00000 0.00000 0.00000 2.24388 D50 -0.88159 0.00000 0.00000 -0.00000 -0.00000 -0.88159 D51 -3.07176 0.00000 0.00000 0.00000 0.00000 -3.07176 D52 -0.02101 0.00000 0.00000 -0.00000 -0.00000 -0.02101 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.02331 -0.00000 0.00000 -0.00000 -0.00000 3.02331 D55 0.04434 -0.00000 0.00000 -0.00000 -0.00000 0.04433 D56 3.12849 -0.00000 0.00000 0.00000 0.00000 3.12849 D57 -2.99864 -0.00000 0.00000 -0.00000 -0.00000 -2.99864 D58 0.08552 0.00000 0.00000 0.00000 0.00000 0.08552 D59 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D60 -0.06820 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D61 0.08955 0.00000 0.00000 -0.00000 -0.00000 0.08955 D62 -3.12221 0.00000 0.00000 0.00000 0.00000 -3.12221 D63 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11021 D64 0.11025 0.00000 0.00000 0.00000 0.00000 0.11025 D65 0.10230 0.00000 0.00000 0.00000 0.00000 0.10230 D66 -2.96042 0.00000 0.00000 -0.00000 -0.00000 -2.96042 D67 -0.04281 0.00000 0.00000 0.00000 0.00000 -0.04281 D68 3.01600 0.00000 0.00000 0.00000 0.00000 3.01600 D69 3.03204 0.00000 0.00000 0.00000 0.00000 3.03204 D70 -0.05047 -0.00000 0.00000 -0.00000 -0.00000 -0.05047 D71 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D72 -3.11430 -0.00000 0.00000 -0.00000 -0.00000 -3.11431 D73 -3.07531 -0.00000 0.00000 0.00000 0.00000 -3.07531 D74 0.01149 -0.00000 0.00000 -0.00000 -0.00000 0.01149 D75 0.01199 0.00000 0.00000 0.00000 0.00000 0.01199 D76 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D77 -3.11239 -0.00000 0.00000 -0.00000 -0.00000 -3.11239 D78 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D79 -3.01211 0.00000 0.00000 0.00000 0.00000 -3.01211 D80 0.12828 -0.00000 0.00000 -0.00000 -0.00000 0.12828 D81 0.14653 -0.00000 0.00000 -0.00000 -0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 -0.00000 -0.00000 -2.99626 D83 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 -0.00000 0.00000 -0.00000 -0.00000 0.01809 D85 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D86 -3.12231 0.00000 0.00000 0.00000 0.00000 -3.12231 D87 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D94 -0.01034 -0.00000 0.00000 -0.00000 -0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.375231D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254422 5.336982 7.766106 2 9 0 -0.158502 7.321279 1.373377 3 9 0 2.947464 10.156899 4.831779 4 8 0 2.765408 5.918189 5.082476 5 1 0 1.816858 5.736932 5.073934 6 7 0 4.930272 6.200299 1.540902 7 7 0 4.815978 8.229975 2.537926 8 7 0 4.713543 7.242190 3.452660 9 7 0 1.895308 7.706420 8.776918 10 7 0 -0.177706 9.180630 15.937727 11 6 0 4.947302 7.553268 1.412840 12 6 0 4.773141 6.042004 2.838041 13 6 0 4.437364 7.547572 4.828901 14 6 0 2.949584 7.314135 5.174168 15 6 0 2.050409 8.076325 4.138790 16 6 0 1.292362 7.351739 3.215584 17 6 0 0.564238 8.029914 2.248823 18 6 0 0.507656 9.428241 2.227348 19 6 0 1.300154 10.093475 3.124383 20 6 0 2.083318 9.467494 4.045522 21 6 0 2.586567 7.833935 6.502629 22 6 0 2.235093 7.108738 7.631227 23 6 0 1.799009 5.486960 9.395898 24 6 0 1.660989 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794565 6.919731 13.439338 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003166 8.669692 11.278435 31 6 0 0.135826 8.779313 14.893756 32 1 0 5.065652 8.055803 0.462901 33 1 0 4.693117 5.108533 3.375975 34 1 0 1.317944 6.269566 3.176090 35 1 0 -0.202936 9.921157 1.566754 36 1 0 2.573926 8.910972 6.628542 37 1 0 1.638674 4.608483 10.005520 38 1 0 1.388667 5.385049 12.084996 39 1 0 0.716087 6.246417 14.286185 40 1 0 0.419322 10.212427 12.655537 41 1 0 1.091553 9.336076 10.427475 42 1 0 4.696637 8.592298 4.991429 43 1 0 5.037623 6.907410 5.481667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115239 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792988 4.927000 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830714 5.213472 5.515077 4.160405 4.731846 7 N 6.501141 5.189158 3.530742 4.002989 4.652023 8 N 5.318168 5.297782 3.676483 2.864351 3.644874 9 N 2.600950 7.692782 4.761933 4.195682 4.194893 10 N 9.352234 14.682570 11.578509 11.710761 11.569760 11 C 7.247587 5.111224 4.739978 4.571693 5.148045 12 C 5.579141 5.301215 4.923458 3.013935 3.719125 13 C 4.275409 5.754462 3.004728 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369331 2.461568 2.530177 16 C 5.068733 2.345136 3.635983 2.776728 2.517173 17 C 6.367811 1.338254 4.107979 4.163426 3.848125 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714197 3.588701 2.373363 4.838813 4.800749 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703369 4.199484 2.862652 2.931982 23 C 1.698857 8.459162 6.630118 4.441339 4.329224 24 C 2.559995 8.599998 6.090339 4.894457 4.816783 25 C 3.992767 9.829026 7.084135 6.351102 6.248569 26 C 4.691204 10.936860 8.436149 7.307485 7.184166 27 C 6.068100 12.110202 9.444803 8.644331 8.510234 28 C 6.769523 12.292587 9.297538 9.128877 9.000828 29 C 6.311096 11.324194 8.091948 8.388438 8.279392 30 C 5.000906 10.063691 6.895756 7.004726 6.910790 31 C 8.193991 13.601954 10.537857 10.552818 10.416855 32 H 8.284432 5.353530 5.290408 5.585785 6.098643 33 H 5.027193 5.696037 5.536484 2.698842 3.398649 34 H 4.776500 2.556515 4.528575 2.419282 2.033328 35 H 8.092295 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218157 3.373979 3.614482 37 H 2.434098 9.225129 7.698405 5.217396 5.062182 38 H 4.405071 10.994612 8.820972 7.156461 7.032934 39 H 6.760545 12.986949 10.471710 9.434814 9.291762 40 H 7.144515 11.661036 8.222273 9.016421 8.914251 41 H 4.942459 9.359420 5.952308 6.561460 6.491556 42 H 4.925477 6.186936 2.352248 3.299817 4.056235 43 H 3.928246 6.636946 3.917945 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908650 6.041993 0.000000 10 N 15.564138 14.331618 13.548386 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436514 4.698310 12.139677 14 C 4.285368 3.357374 2.465830 3.774281 11.363008 15 C 4.308376 3.199178 2.873819 4.655439 12.058147 16 C 4.167105 3.694102 3.431135 5.605156 12.936725 17 C 4.786533 4.266251 4.391635 6.670263 13.757206 18 C 5.518184 4.482626 4.895885 6.912822 13.729731 19 C 5.553556 4.022137 4.459688 6.164689 12.930550 20 C 5.005280 3.357339 3.495932 5.052013 12.108635 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860138 1.336146 8.894508 23 C 8.486143 7.978596 6.848168 2.306168 7.768278 24 C 8.871034 8.009199 7.023225 1.344810 6.859440 25 C 10.292145 9.309679 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693129 10.732944 4.854758 3.506982 28 C 13.016319 11.875351 11.037067 5.056978 2.591447 29 C 12.156264 10.863880 10.127119 4.208988 3.511951 30 C 10.786085 9.546066 8.777666 2.825137 4.833685 31 C 14.420012 13.223922 12.418410 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377676 33 H 2.148415 3.234319 2.135132 6.614147 14.074960 34 H 3.965798 4.060381 3.542962 5.810952 13.174621 35 H 6.339975 5.384493 5.908068 7.829058 14.390062 36 H 6.227695 4.714201 4.177202 2.554797 9.711083 37 H 9.220534 8.886811 7.702675 3.342534 7.706805 38 H 11.152825 10.535018 9.435093 4.072938 5.630586 39 H 13.423998 12.600206 11.590361 5.820154 3.483686 40 H 12.648357 11.208333 10.580906 4.847916 3.491965 41 H 10.175462 8.794303 8.133339 2.454819 5.656683 42 H 4.205042 2.482981 2.047166 4.791884 11.996949 43 H 4.005142 3.234798 2.081820 4.622904 11.903628 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012030 3.639186 2.540351 1.568902 0.000000 16 C 4.080330 3.738150 3.540082 2.565901 1.397129 17 C 4.487462 4.691889 4.678734 3.841855 2.404752 18 C 4.887679 5.480320 5.074209 4.372208 2.803815 19 C 4.762743 5.343973 4.385098 3.827136 2.379243 20 C 4.335630 4.519639 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628698 23 C 8.826698 7.222119 5.662552 4.741877 5.865594 24 C 9.004073 7.633125 5.708512 4.792411 5.776106 25 C 10.361133 9.059196 7.026064 6.156029 7.044167 26 C 11.478309 10.034511 8.133652 7.294674 8.266479 27 C 12.739044 11.357242 9.370368 8.550596 9.455953 28 C 12.995284 11.794983 9.642247 8.831084 9.595480 29 C 12.024149 10.982207 8.731521 7.920705 8.569112 30 C 10.683286 9.610291 7.392521 6.548905 7.240396 31 C 14.366231 13.203704 11.014614 10.224206 10.946649 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234287 3.479144 3.754446 2.783107 2.174322 35 H 5.670586 6.436252 6.148812 5.454207 3.885401 36 H 5.888958 5.237882 2.927451 2.192307 2.677605 37 H 9.667106 7.953151 6.577864 5.690430 6.827443 38 H 11.456874 9.868759 8.162228 7.342845 8.415643 39 H 13.613745 12.147487 10.246030 9.442319 10.397047 40 H 12.408544 11.520910 9.192515 8.412681 8.930753 41 H 9.965382 9.055633 6.762930 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827674 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262971 2.993183 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475366 7.685828 8.281872 7.797483 6.674728 24 C 6.579964 7.689941 8.056967 7.409869 6.314188 25 C 7.882122 8.906479 9.152400 8.446107 7.419918 26 C 9.025125 10.089081 10.425198 9.777851 8.740002 27 C 10.244978 11.247807 11.492765 10.804007 9.818134 28 C 10.463901 11.363487 11.439546 10.668655 9.762717 29 C 9.500997 10.332992 10.296922 9.465915 8.603794 30 C 8.174974 9.062884 9.096324 8.282749 7.356510 31 C 11.821812 12.674362 12.688469 11.899614 11.043120 32 H 4.723419 4.842821 5.076632 5.041287 4.870561 33 H 4.077110 5.181947 6.123504 6.035324 5.124439 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898677 4.889534 3.911513 2.687453 37 H 7.331345 8.545580 9.220045 8.806235 7.702549 38 H 9.085351 10.218869 10.690968 10.122731 9.043342 39 H 11.140558 12.169716 12.473291 11.820609 10.822006 40 H 9.902446 10.634098 10.458005 9.572508 8.800918 41 H 7.482599 8.299063 8.221405 7.345224 6.459890 42 H 4.035059 4.991481 5.087879 4.156380 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268021 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532488 7.764915 9.852327 9.980961 11.315431 33 H 4.652024 5.305645 6.690182 7.276090 8.726485 34 H 3.888767 4.625323 6.287281 6.620010 7.989234 35 H 6.041579 7.115582 9.217667 8.958969 9.992456 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703930 3.902394 6.118718 5.926248 7.117333 43 H 2.812203 3.537699 5.275177 5.454047 6.772622 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708419 13.911598 12.894243 11.569634 33 H 9.589718 10.943054 11.497977 10.794058 9.420535 34 H 9.020688 10.297130 10.655631 9.803979 8.456222 35 H 11.265813 12.286651 12.175135 11.011384 9.865982 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084441 42 H 8.303785 9.454671 9.581121 8.575333 7.292061 43 H 7.761909 9.018216 9.399395 8.603844 7.279080 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919087 4.160670 0.000000 34 H 12.041592 4.959572 3.574876 0.000000 35 H 13.380118 5.697022 7.099715 4.270498 0.000000 36 H 8.618320 6.704859 5.434031 4.524813 5.861154 37 H 6.599184 10.709331 7.316457 7.035849 10.140454 38 H 4.580369 12.479032 9.318954 8.952987 11.564726 39 H 2.668597 14.603964 11.668086 11.126408 13.271482 40 H 2.672791 13.224968 11.420391 10.305997 11.110047 41 H 4.601203 10.803948 8.975914 7.876377 8.973873 42 H 10.903763 4.575103 3.840094 4.483983 6.123731 43 H 10.775855 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531521 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486794 42 H 2.699554 7.096691 8.458593 10.379808 8.925177 43 H 3.376297 6.107631 7.696519 9.830163 9.149658 41 42 43 41 H 0.000000 42 H 6.565091 0.000000 43 H 6.777234 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6692734498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6387880189 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 0.000000014 0.000000016 2 9 0.000000013 -0.000000176 -0.000000027 3 9 -0.000000258 0.000000089 0.000000005 4 8 0.000000157 0.000000095 -0.000000009 5 1 0.000000175 -0.000000018 -0.000000023 6 7 0.000000120 0.000000324 0.000000034 7 7 -0.000000025 0.000000383 -0.000000057 8 7 0.000000022 0.000000260 0.000000009 9 7 -0.000000013 -0.000000100 0.000000000 10 7 -0.000000155 -0.000000284 0.000000004 11 6 0.000000001 0.000000318 0.000000016 12 6 0.000000175 0.000000189 -0.000000074 13 6 -0.000000028 0.000000245 0.000000070 14 6 -0.000000003 0.000000122 0.000000046 15 6 -0.000000048 0.000000009 -0.000000014 16 6 0.000000056 -0.000000036 0.000000025 17 6 -0.000000037 -0.000000166 -0.000000009 18 6 -0.000000214 -0.000000175 -0.000000052 19 6 -0.000000171 0.000000163 0.000000090 20 6 -0.000000127 -0.000000038 0.000000089 21 6 -0.000000016 0.000000027 0.000000018 22 6 0.000000052 0.000000014 -0.000000011 23 6 0.000000182 -0.000000043 -0.000000047 24 6 0.000000073 -0.000000058 0.000000001 25 6 0.000000037 -0.000000176 -0.000000015 26 6 0.000000098 -0.000000120 -0.000000013 27 6 0.000000055 -0.000000184 -0.000000034 28 6 -0.000000068 -0.000000224 0.000000005 29 6 -0.000000154 -0.000000214 0.000000045 30 6 -0.000000102 -0.000000193 -0.000000005 31 6 -0.000000129 -0.000000351 0.000000011 32 1 -0.000000035 0.000000347 0.000000016 33 1 0.000000233 0.000000287 -0.000000021 34 1 0.000000130 -0.000000043 -0.000000022 35 1 -0.000000241 -0.000000130 -0.000000007 36 1 -0.000000118 0.000000015 0.000000005 37 1 0.000000279 -0.000000053 -0.000000054 38 1 0.000000193 -0.000000102 -0.000000026 39 1 0.000000112 -0.000000197 -0.000000026 40 1 -0.000000256 -0.000000210 0.000000030 41 1 -0.000000166 -0.000000134 0.000000012 42 1 -0.000000090 0.000000256 0.000000006 43 1 0.000000086 0.000000266 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000383 RMS 0.000000138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000023 Search for a local minimum. Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 7 Trust test= 0.00D+00 RLast= 5.67D-06 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 0 0 Eigenvalues --- 0.00263 0.01001 0.01154 0.01162 0.01247 Eigenvalues --- 0.01491 0.01565 0.01577 0.01605 0.01748 Eigenvalues --- 0.01794 0.01838 0.01917 0.02032 0.02062 Eigenvalues --- 0.02079 0.02120 0.02141 0.02141 0.02149 Eigenvalues --- 0.02172 0.02185 0.02187 0.02210 0.02214 Eigenvalues --- 0.02219 0.02244 0.02254 0.02293 0.02375 Eigenvalues --- 0.02435 0.02464 0.02523 0.02555 0.02589 Eigenvalues --- 0.03382 0.04335 0.05353 0.05514 0.06452 Eigenvalues --- 0.07193 0.08035 0.09235 0.12756 0.15135 Eigenvalues --- 0.15960 0.15972 0.15995 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16026 0.16126 0.16230 Eigenvalues --- 0.16951 0.19055 0.21690 0.22109 0.22263 Eigenvalues --- 0.22762 0.23258 0.23477 0.23606 0.23867 Eigenvalues --- 0.23887 0.24196 0.24357 0.24887 0.24935 Eigenvalues --- 0.24960 0.24986 0.25013 0.25043 0.25286 Eigenvalues --- 0.25337 0.26276 0.27393 0.28015 0.29039 Eigenvalues --- 0.34435 0.34565 0.35043 0.35200 0.35238 Eigenvalues --- 0.35399 0.35412 0.35465 0.35582 0.35631 Eigenvalues --- 0.35699 0.35847 0.35946 0.36146 0.37340 Eigenvalues --- 0.38959 0.41111 0.41647 0.42259 0.43059 Eigenvalues --- 0.43895 0.44485 0.44942 0.45508 0.45652 Eigenvalues --- 0.46557 0.46732 0.46975 0.47411 0.47932 Eigenvalues --- 0.49902 0.51034 0.52113 0.53628 0.53911 Eigenvalues --- 0.54253 0.54654 0.56789 0.57483 0.58172 Eigenvalues --- 0.62316 1.12079 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.40897121D-13. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63257557D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 -0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 -0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78168 R23 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55268 -0.00000 0.00000 -0.00000 -0.00000 1.55267 A2 1.89068 0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 -0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 0.00000 0.00000 0.00000 0.00000 1.85740 A27 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A28 2.11203 0.00000 0.00000 0.00000 0.00000 2.11203 A29 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 -0.00000 0.00000 0.00000 0.00000 2.12871 A32 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 -0.00000 0.00000 -0.00000 -0.00000 2.11798 A36 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A38 2.15974 -0.00000 0.00000 -0.00000 -0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A43 2.22977 -0.00000 0.00000 -0.00000 -0.00000 2.22977 A44 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A45 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A46 1.96458 0.00000 0.00000 0.00000 0.00000 1.96458 A47 2.19003 0.00000 0.00000 -0.00000 -0.00000 2.19003 A48 2.12746 -0.00000 0.00000 0.00000 0.00000 2.12746 A49 1.94409 0.00000 0.00000 0.00000 0.00000 1.94409 A50 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 2.00275 -0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A54 2.19081 -0.00000 0.00000 -0.00000 -0.00000 2.19081 A55 2.12563 0.00000 0.00000 -0.00000 -0.00000 2.12563 A56 2.08021 0.00000 0.00000 0.00000 0.00000 2.08021 A57 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A58 2.10738 0.00000 0.00000 0.00000 0.00000 2.10739 A59 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A63 2.08888 -0.00000 0.00000 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0.00294 D100 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.796017D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254422 5.336981 7.766107 2 9 0 -0.158502 7.321277 1.373377 3 9 0 2.947466 10.156897 4.831778 4 8 0 2.765408 5.918188 5.082477 5 1 0 1.816858 5.736931 5.073935 6 7 0 4.930270 6.200304 1.540899 7 7 0 4.815978 8.229977 2.537928 8 7 0 4.713542 7.242191 3.452660 9 7 0 1.895309 7.706419 8.776918 10 7 0 -0.177707 9.180634 15.937725 11 6 0 4.947301 7.553272 1.412839 12 6 0 4.773139 6.042006 2.838038 13 6 0 4.437364 7.547571 4.828901 14 6 0 2.949584 7.314134 5.174168 15 6 0 2.050410 8.076324 4.138790 16 6 0 1.292362 7.351738 3.215585 17 6 0 0.564239 8.029913 2.248824 18 6 0 0.507657 9.428240 2.227348 19 6 0 1.300155 10.093474 3.124383 20 6 0 2.083319 9.467492 4.045522 21 6 0 2.586568 7.833934 6.502629 22 6 0 2.235093 7.108737 7.631227 23 6 0 1.799009 5.486959 9.395898 24 6 0 1.660990 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167624 6.442023 12.193877 27 6 0 0.794563 6.919731 13.439338 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135824 8.779314 14.893756 32 1 0 5.065651 8.055809 0.462902 33 1 0 4.693114 5.108534 3.375970 34 1 0 1.317944 6.269565 3.176091 35 1 0 -0.202935 9.921155 1.566754 36 1 0 2.573927 8.910971 6.628542 37 1 0 1.638673 4.608483 10.005521 38 1 0 1.388666 5.385049 12.084996 39 1 0 0.716085 6.246417 14.286184 40 1 0 0.419323 10.212428 12.655537 41 1 0 1.091555 9.336076 10.427475 42 1 0 4.696639 8.592296 4.991431 43 1 0 5.037624 6.907407 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115238 0.000000 3 F 5.685260 5.445027 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830717 5.213467 5.515073 4.160407 4.731848 7 N 6.501142 5.189158 3.530738 4.002991 4.652024 8 N 5.318169 5.297781 3.676481 2.864352 3.644875 9 N 2.600950 7.692782 4.761933 4.195682 4.194893 10 N 9.352234 14.682568 11.578508 11.710761 11.569759 11 C 7.247589 5.111223 4.739973 4.571695 5.148047 12 C 5.579144 5.301212 4.923455 3.013937 3.719126 13 C 4.275409 5.754462 3.004728 2.348324 3.194606 14 C 3.333246 4.909813 2.863310 1.411026 1.944397 15 C 4.550060 3.618964 2.369331 2.461568 2.530177 16 C 5.068733 2.345136 3.635983 2.776728 2.517173 17 C 6.367810 1.338254 4.107979 4.163426 3.848125 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714198 3.588701 2.373363 4.838813 4.800749 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703369 4.199484 2.862652 2.931982 23 C 1.698857 8.459161 6.630118 4.441339 4.329223 24 C 2.559995 8.599998 6.090339 4.894457 4.816782 25 C 3.992767 9.829026 7.084136 6.351102 6.248568 26 C 4.691204 10.936860 8.436149 7.307485 7.184165 27 C 6.068100 12.110201 9.444803 8.644330 8.510233 28 C 6.769522 12.292586 9.297538 9.128877 9.000827 29 C 6.311095 11.324194 8.091949 8.388438 8.279392 30 C 5.000906 10.063691 6.895757 7.004726 6.910789 31 C 8.193991 13.601953 10.537858 10.552817 10.416854 32 H 8.284433 5.353529 5.290403 5.585787 6.098645 33 H 5.027197 5.696032 5.536482 2.698843 3.398649 34 H 4.776499 2.556515 4.528575 2.419282 2.033328 35 H 8.092295 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225128 7.698405 5.217396 5.062182 38 H 4.405071 10.994611 8.820973 7.156461 7.032933 39 H 6.760545 12.986948 10.471710 9.434813 9.291761 40 H 7.144515 11.661036 8.222274 9.016421 8.914250 41 H 4.942459 9.359420 5.952308 6.561460 6.491556 42 H 4.925476 6.186937 2.352249 3.299817 4.056235 43 H 3.928246 6.636945 3.917946 2.510153 3.451027 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989953 6.908649 6.041993 0.000000 10 N 15.564138 14.331616 13.548385 7.599201 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488264 12 C 1.316176 2.208873 1.349724 6.806061 14.351434 13 C 3.587344 2.420245 1.436514 4.698310 12.139677 14 C 4.285368 3.357374 2.465830 3.774280 11.363007 15 C 4.308373 3.199177 2.873817 4.655439 12.058145 16 C 4.167102 3.694102 3.431133 5.605156 12.936724 17 C 4.786528 4.266250 4.391634 6.670264 13.757204 18 C 5.518178 4.482624 4.895883 6.912823 13.729730 19 C 5.553551 4.022133 4.459685 6.164690 12.930549 20 C 5.005276 3.357336 3.495930 5.052013 12.108634 21 C 5.725421 4.565739 3.765169 2.380439 9.923500 22 C 6.721705 5.818921 4.860139 1.336146 8.894508 23 C 8.486145 7.978597 6.848169 2.306168 7.768278 24 C 8.871035 8.009199 7.023225 1.344809 6.859440 25 C 10.292146 9.309678 8.383573 2.435543 5.389161 26 C 11.300525 10.475907 9.466926 3.715350 4.829732 27 C 12.617229 11.693129 10.732945 4.854758 3.506983 28 C 13.016321 11.875350 11.037068 5.056977 2.591447 29 C 12.156264 10.863879 10.127119 4.208988 3.511950 30 C 10.786085 9.546065 8.777666 2.825137 4.833685 31 C 14.420013 13.223921 12.418411 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904831 16.377674 33 H 2.148415 3.234319 2.135132 6.614149 14.074963 34 H 3.965797 4.060383 3.542961 5.810952 13.174620 35 H 6.339968 5.384491 5.908066 7.829059 14.390060 36 H 6.227694 4.714199 4.177201 2.554797 9.711082 37 H 9.220538 8.886812 7.702676 3.342534 7.706806 38 H 11.152828 10.535018 9.435095 4.072938 5.630587 39 H 13.424000 12.600205 11.590362 5.820154 3.483688 40 H 12.648357 11.208331 10.580906 4.847916 3.491963 41 H 10.175462 8.794301 8.133339 2.454819 5.656682 42 H 4.205042 2.482981 2.047166 4.791882 11.996947 43 H 4.005142 3.234798 2.081820 4.622905 11.903630 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012028 3.639183 2.540351 1.568902 0.000000 16 C 4.080329 3.738147 3.540082 2.565901 1.397129 17 C 4.487459 4.691885 4.678734 3.841855 2.404752 18 C 4.887674 5.480315 5.074209 4.372208 2.803815 19 C 4.762738 5.343968 4.385098 3.827136 2.379243 20 C 4.335625 4.519635 3.137086 2.580932 1.394680 21 C 5.617632 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527590 3.591045 2.567065 3.628698 23 C 8.826699 7.222122 5.662553 4.741876 5.865594 24 C 9.004073 7.633127 5.708512 4.792411 5.776106 25 C 10.361133 9.059198 7.026064 6.156029 7.044167 26 C 11.478310 10.034513 8.133653 7.294674 8.266478 27 C 12.739045 11.357245 9.370368 8.550596 9.455952 28 C 12.995284 11.794985 9.642247 8.831084 9.595480 29 C 12.024148 10.982208 8.731521 7.920705 8.569112 30 C 10.683285 9.610293 7.392521 6.548905 7.240396 31 C 14.366231 13.203706 11.014615 10.224205 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754393 33 H 3.145669 1.080344 2.850494 3.337377 4.046425 34 H 4.234287 3.479142 3.754445 2.783107 2.174322 35 H 5.670581 6.436247 6.148812 5.454207 3.885401 36 H 5.888956 5.237882 2.927450 2.192307 2.677605 37 H 9.667107 7.953154 6.577864 5.690430 6.827442 38 H 11.456876 9.868762 8.162229 7.342845 8.415643 39 H 13.613746 12.147490 10.246030 9.442318 10.397047 40 H 12.408542 11.520911 9.192516 8.412681 8.930753 41 H 9.965381 9.055634 6.762930 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993183 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475366 7.685827 8.281871 7.797483 6.674728 24 C 6.579964 7.689941 8.056967 7.409869 6.314188 25 C 7.882122 8.906479 9.152400 8.446107 7.419918 26 C 9.025124 10.089080 10.425197 9.777851 8.740002 27 C 10.244977 11.247807 11.492765 10.804007 9.818134 28 C 10.463901 11.363487 11.439546 10.668655 9.762718 29 C 9.500997 10.332992 10.296922 9.465916 8.603794 30 C 8.174974 9.062884 9.096324 8.282749 7.356511 31 C 11.821812 12.674362 12.688469 11.899615 11.043120 32 H 4.723419 4.842819 5.076627 5.041281 4.870556 33 H 4.077107 5.181942 6.123499 6.035320 5.124436 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898678 4.889534 3.911514 2.687453 37 H 7.331344 8.545580 9.220045 8.806235 7.702549 38 H 9.085351 10.218868 10.690968 10.122731 9.043342 39 H 11.140557 12.169715 12.473291 11.820609 10.822006 40 H 9.902446 10.634098 10.458005 9.572508 8.800918 41 H 7.482599 8.299064 8.221406 7.345224 6.459891 42 H 4.035060 4.991483 5.087880 4.156381 2.913786 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602761 2.546482 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532487 7.764914 9.852328 9.980961 11.315430 33 H 4.652025 5.305647 6.690186 7.276093 8.726488 34 H 3.888767 4.625323 6.287280 6.620010 7.989233 35 H 6.041580 7.115583 9.217667 8.958969 9.992456 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047263 2.660276 2.144580 42 H 2.703929 3.902393 6.118717 5.926247 7.117331 43 H 2.812204 3.537700 5.275178 5.454049 6.772624 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708419 13.911596 12.894241 11.569633 33 H 9.589721 10.943057 11.497981 10.794061 9.420537 34 H 9.020687 10.297129 10.655631 9.803979 8.456221 35 H 11.265813 12.286651 12.175135 11.011384 9.865982 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303208 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303784 9.454670 9.581120 8.575332 7.292060 43 H 7.761910 9.018218 9.399398 8.603846 7.279082 31 32 33 34 35 31 C 0.000000 32 H 15.266833 0.000000 33 H 12.919091 4.160671 0.000000 34 H 12.041591 4.959574 3.574873 0.000000 35 H 13.380118 5.697017 7.099710 4.270498 0.000000 36 H 8.618320 6.704857 5.434032 4.524813 5.861155 37 H 6.599184 10.709333 7.316461 7.035849 10.140453 38 H 4.580369 12.479033 9.318958 8.952986 11.564725 39 H 2.668597 14.603964 11.668090 11.126407 13.271481 40 H 2.672791 13.224965 11.420393 10.305997 11.110047 41 H 4.601203 10.803946 8.975916 7.876377 8.973873 42 H 10.903762 4.575103 3.840094 4.483984 6.123733 43 H 10.775858 5.148554 2.790804 4.422503 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486795 42 H 2.699553 7.096690 8.458592 10.379807 8.925176 43 H 3.376299 6.107632 7.696521 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565090 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332765 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693842748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388988380 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 0.000000009 0.000000036 2 9 0.000000037 -0.000000154 -0.000000004 3 9 -0.000000256 0.000000082 0.000000020 4 8 0.000000174 0.000000072 -0.000000036 5 1 0.000000156 -0.000000021 -0.000000027 6 7 0.000000149 0.000000321 0.000000003 7 7 -0.000000038 0.000000359 -0.000000046 8 7 0.000000060 0.000000242 0.000000038 9 7 -0.000000015 -0.000000088 0.000000037 10 7 -0.000000187 -0.000000402 0.000000045 11 6 -0.000000002 0.000000292 0.000000014 12 6 0.000000144 0.000000245 -0.000000086 13 6 -0.000000039 0.000000261 0.000000054 14 6 0.000000030 0.000000105 0.000000019 15 6 -0.000000032 -0.000000016 0.000000020 16 6 0.000000031 -0.000000045 -0.000000003 17 6 -0.000000055 -0.000000149 -0.000000021 18 6 -0.000000190 -0.000000181 -0.000000032 19 6 -0.000000209 0.000000125 0.000000063 20 6 -0.000000130 0.000000013 0.000000081 21 6 -0.000000018 0.000000035 -0.000000001 22 6 0.000000036 -0.000000019 0.000000006 23 6 0.000000196 -0.000000039 -0.000000044 24 6 0.000000054 -0.000000071 -0.000000010 25 6 0.000000034 -0.000000192 -0.000000014 26 6 0.000000100 -0.000000128 -0.000000019 27 6 0.000000062 -0.000000190 -0.000000062 28 6 -0.000000090 -0.000000376 0.000000064 29 6 -0.000000166 -0.000000179 0.000000032 30 6 -0.000000097 -0.000000191 0.000000008 31 6 -0.000000069 -0.000000097 -0.000000064 32 1 -0.000000037 0.000000342 0.000000015 33 1 0.000000235 0.000000280 -0.000000011 34 1 0.000000129 -0.000000041 -0.000000020 35 1 -0.000000227 -0.000000137 0.000000007 36 1 -0.000000119 0.000000056 0.000000006 37 1 0.000000286 -0.000000042 -0.000000062 38 1 0.000000195 -0.000000098 -0.000000023 39 1 0.000000115 -0.000000202 -0.000000026 40 1 -0.000000256 -0.000000208 0.000000030 41 1 -0.000000169 -0.000000129 0.000000015 42 1 -0.000000082 0.000000281 0.000000000 43 1 0.000000071 0.000000274 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000402 RMS 0.000000139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000024 Search for a local minimum. Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 8 Trust test= 0.00D+00 RLast= 7.36D-06 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00294 0.00935 0.01150 0.01158 0.01232 Eigenvalues --- 0.01501 0.01564 0.01583 0.01589 0.01746 Eigenvalues --- 0.01796 0.01836 0.01938 0.02044 0.02067 Eigenvalues --- 0.02079 0.02093 0.02141 0.02149 0.02159 Eigenvalues --- 0.02180 0.02185 0.02190 0.02214 0.02217 Eigenvalues --- 0.02233 0.02242 0.02263 0.02290 0.02369 Eigenvalues --- 0.02441 0.02463 0.02525 0.02553 0.03063 Eigenvalues --- 0.03663 0.04830 0.05412 0.05878 0.06503 Eigenvalues --- 0.07279 0.08019 0.09203 0.12753 0.15002 Eigenvalues --- 0.15963 0.15969 0.15996 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16028 0.16153 0.16223 Eigenvalues --- 0.16958 0.19198 0.21623 0.22078 0.22277 Eigenvalues --- 0.22753 0.23345 0.23488 0.23588 0.23801 Eigenvalues --- 0.23986 0.24161 0.24320 0.24932 0.24945 Eigenvalues --- 0.24975 0.24993 0.25019 0.25065 0.25272 Eigenvalues --- 0.25486 0.26330 0.27234 0.28042 0.29827 Eigenvalues --- 0.34444 0.34595 0.35048 0.35201 0.35261 Eigenvalues --- 0.35412 0.35414 0.35485 0.35569 0.35644 Eigenvalues --- 0.35766 0.35850 0.35895 0.36229 0.37425 Eigenvalues --- 0.38849 0.41126 0.41626 0.42234 0.43060 Eigenvalues --- 0.43863 0.44483 0.44927 0.45492 0.45622 Eigenvalues --- 0.46544 0.46732 0.46967 0.47527 0.47928 Eigenvalues --- 0.49898 0.50840 0.52107 0.53778 0.54100 Eigenvalues --- 0.54237 0.54428 0.56550 0.57481 0.58055 Eigenvalues --- 0.62213 1.12345 1.26835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.60795060D-13. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93587315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 -0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 -0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78168 R23 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 0.00000 0.00000 0.00000 2.63284 R34 2.04324 -0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77893 -0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 -0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R41 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 -0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55267 -0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 0.00000 0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 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0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.849913D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254423 5.336982 7.766106 2 9 0 -0.158503 7.321279 1.373378 3 9 0 2.947465 10.156899 4.831778 4 8 0 2.765408 5.918189 5.082476 5 1 0 1.816858 5.736933 5.073934 6 7 0 4.930272 6.200299 1.540902 7 7 0 4.815978 8.229974 2.537926 8 7 0 4.713543 7.242190 3.452660 9 7 0 1.895309 7.706420 8.776918 10 7 0 -0.177708 9.180630 15.937726 11 6 0 4.947302 7.553267 1.412839 12 6 0 4.773140 6.042004 2.838041 13 6 0 4.437364 7.547572 4.828900 14 6 0 2.949584 7.314135 5.174168 15 6 0 2.050410 8.076325 4.138790 16 6 0 1.292361 7.351739 3.215585 17 6 0 0.564238 8.029914 2.248824 18 6 0 0.507656 9.428242 2.227348 19 6 0 1.300154 10.093475 3.124383 20 6 0 2.083318 9.467494 4.045522 21 6 0 2.586567 7.833935 6.502629 22 6 0 2.235094 7.108738 7.631227 23 6 0 1.799010 5.486960 9.395898 24 6 0 1.660990 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794564 6.919731 13.439337 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003167 8.669692 11.278435 31 6 0 0.135824 8.779313 14.893756 32 1 0 5.065651 8.055802 0.462900 33 1 0 4.693116 5.108533 3.375975 34 1 0 1.317943 6.269566 3.176091 35 1 0 -0.202936 9.921157 1.566755 36 1 0 2.573926 8.910972 6.628542 37 1 0 1.638675 4.608483 10.005520 38 1 0 1.388668 5.385049 12.084996 39 1 0 0.716086 6.246416 14.286184 40 1 0 0.419322 10.212427 12.655536 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696638 8.592298 4.991429 43 1 0 5.037624 6.907410 5.481667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115239 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830714 5.213472 5.515077 4.160404 4.731846 7 N 6.501141 5.189158 3.530742 4.002989 4.652023 8 N 5.318167 5.297782 3.676483 2.864351 3.644874 9 N 2.600950 7.692781 4.761933 4.195682 4.194893 10 N 9.352233 14.682568 11.578510 11.710761 11.569759 11 C 7.247587 5.111225 4.739978 4.571692 5.148045 12 C 5.579141 5.301216 4.923458 3.013935 3.719125 13 C 4.275409 5.754463 3.004728 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369330 2.461568 2.530177 16 C 5.068733 2.345136 3.635983 2.776728 2.517173 17 C 6.367811 1.338254 4.107979 4.163426 3.848125 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714198 3.588701 2.373363 4.838813 4.800749 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703369 4.199484 2.862652 2.931982 23 C 1.698857 8.459161 6.630118 4.441339 4.329223 24 C 2.559995 8.599997 6.090339 4.894457 4.816783 25 C 3.992767 9.829025 7.084136 6.351102 6.248568 26 C 4.691204 10.936859 8.436149 7.307485 7.184166 27 C 6.068100 12.110201 9.444803 8.644331 8.510233 28 C 6.769522 12.292585 9.297538 9.128877 9.000828 29 C 6.311095 11.324193 8.091949 8.388438 8.279392 30 C 5.000906 10.063690 6.895757 7.004726 6.910789 31 C 8.193991 13.601952 10.537858 10.552817 10.416854 32 H 8.284431 5.353530 5.290408 5.585784 6.098643 33 H 5.027193 5.696038 5.536484 2.698841 3.398648 34 H 4.776499 2.556515 4.528575 2.419282 2.033328 35 H 8.092295 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225128 7.698405 5.217396 5.062182 38 H 4.405071 10.994611 8.820973 7.156461 7.032934 39 H 6.760545 12.986948 10.471710 9.434813 9.291761 40 H 7.144515 11.661034 8.222274 9.016421 8.914250 41 H 4.942459 9.359419 5.952308 6.561460 6.491556 42 H 4.925477 6.186936 2.352247 3.299817 4.056236 43 H 3.928245 6.636947 3.917945 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908650 6.041993 0.000000 10 N 15.564138 14.331619 13.548386 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488266 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436514 4.698310 12.139678 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308376 3.199179 2.873819 4.655439 12.058146 16 C 4.167106 3.694102 3.431135 5.605156 12.936724 17 C 4.786533 4.266251 4.391636 6.670263 13.757204 18 C 5.518184 4.482626 4.895885 6.912822 13.729730 19 C 5.553556 4.022137 4.459688 6.164689 12.930550 20 C 5.005280 3.357340 3.495932 5.052013 12.108635 21 C 5.725421 4.565741 3.765169 2.380439 9.923501 22 C 6.721704 5.818922 4.860138 1.336146 8.894508 23 C 8.486142 7.978596 6.848168 2.306168 7.768278 24 C 8.871034 8.009200 7.023225 1.344810 6.859440 25 C 10.292145 9.309680 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693130 10.732945 4.854758 3.506982 28 C 13.016320 11.875352 11.037068 5.056978 2.591447 29 C 12.156264 10.863881 10.127120 4.208988 3.511951 30 C 10.786084 9.546067 8.777666 2.825137 4.833686 31 C 14.420012 13.223923 12.418411 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377677 33 H 2.148415 3.234319 2.135132 6.614146 14.074960 34 H 3.965798 4.060382 3.542962 5.810952 13.174620 35 H 6.339975 5.384493 5.908068 7.829058 14.390061 36 H 6.227695 4.714201 4.177202 2.554797 9.711083 37 H 9.220534 8.886811 7.702675 3.342534 7.706805 38 H 11.152825 10.535018 9.435093 4.072938 5.630586 39 H 13.423998 12.600206 11.590361 5.820154 3.483686 40 H 12.648358 11.208334 10.580907 4.847916 3.491965 41 H 10.175462 8.794304 8.133339 2.454819 5.656683 42 H 4.205042 2.482982 2.047166 4.791884 11.996950 43 H 4.005142 3.234798 2.081820 4.622904 11.903629 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012030 3.639186 2.540351 1.568902 0.000000 16 C 4.080330 3.738150 3.540082 2.565901 1.397129 17 C 4.487462 4.691889 4.678734 3.841855 2.404752 18 C 4.887679 5.480320 5.074209 4.372208 2.803815 19 C 4.762743 5.343973 4.385098 3.827136 2.379243 20 C 4.335630 4.519639 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527588 3.591045 2.567065 3.628698 23 C 8.826697 7.222119 5.662552 4.741876 5.865594 24 C 9.004073 7.633124 5.708512 4.792411 5.776106 25 C 10.361133 9.059196 7.026064 6.156029 7.044167 26 C 11.478309 10.034511 8.133653 7.294674 8.266478 27 C 12.739045 11.357242 9.370368 8.550596 9.455952 28 C 12.995285 11.794983 9.642248 8.831084 9.595480 29 C 12.024150 10.982207 8.731521 7.920705 8.569112 30 C 10.683286 9.610291 7.392521 6.548905 7.240396 31 C 14.366232 13.203704 11.014615 10.224206 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234287 3.479144 3.754446 2.783107 2.174322 35 H 5.670586 6.436252 6.148812 5.454207 3.885401 36 H 5.888958 5.237882 2.927450 2.192307 2.677605 37 H 9.667105 7.953151 6.577864 5.690430 6.827443 38 H 11.456874 9.868759 8.162229 7.342845 8.415643 39 H 13.613745 12.147487 10.246030 9.442319 10.397047 40 H 12.408545 11.520910 9.192516 8.412681 8.930753 41 H 9.965383 9.055633 6.762930 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827674 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262971 2.993183 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475366 7.685827 8.281872 7.797483 6.674728 24 C 6.579963 7.689941 8.056967 7.409869 6.314188 25 C 7.882121 8.906479 9.152400 8.446107 7.419918 26 C 9.025124 10.089080 10.425197 9.777851 8.740002 27 C 10.244977 11.247806 11.492765 10.804007 9.818134 28 C 10.463900 11.363486 11.439545 10.668655 9.762717 29 C 9.500997 10.332991 10.296921 9.465915 8.603794 30 C 8.174974 9.062883 9.096323 8.282749 7.356510 31 C 11.821811 12.674361 12.688469 11.899614 11.043120 32 H 4.723420 4.842822 5.076632 5.041287 4.870561 33 H 4.077111 5.181947 6.123504 6.035324 5.124439 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898677 4.889534 3.911513 2.687453 37 H 7.331344 8.545580 9.220045 8.806235 7.702549 38 H 9.085351 10.218868 10.690968 10.122731 9.043342 39 H 11.140557 12.169715 12.473290 11.820609 10.822006 40 H 9.902445 10.634097 10.458004 9.572508 8.800918 41 H 7.482598 8.299063 8.221405 7.345224 6.459890 42 H 4.035059 4.991481 5.087878 4.156379 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268021 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532488 7.764915 9.852327 9.980961 11.315431 33 H 4.652024 5.305645 6.690181 7.276089 8.726485 34 H 3.888767 4.625323 6.287280 6.620010 7.989233 35 H 6.041579 7.115583 9.217667 8.958969 9.992455 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212474 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703930 3.902395 6.118718 5.926248 7.117333 43 H 2.812203 3.537699 5.275178 5.454047 6.772623 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708420 13.911598 12.894243 11.569635 33 H 9.589717 10.943053 11.497977 10.794058 9.420534 34 H 9.020687 10.297129 10.655630 9.803978 8.456221 35 H 11.265812 12.286651 12.175135 11.011383 9.865981 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303786 9.454672 9.581122 8.575334 7.292062 43 H 7.761909 9.018216 9.399396 8.603845 7.279080 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919087 4.160670 0.000000 34 H 12.041590 4.959572 3.574876 0.000000 35 H 13.380117 5.697022 7.099715 4.270498 0.000000 36 H 8.618320 6.704860 5.434031 4.524813 5.861154 37 H 6.599184 10.709331 7.316456 7.035849 10.140454 38 H 4.580369 12.479032 9.318953 8.952986 11.564726 39 H 2.668597 14.603965 11.668085 11.126407 13.271481 40 H 2.672791 13.224969 11.420390 10.305996 11.110046 41 H 4.601203 10.803948 8.975913 7.876376 8.973872 42 H 10.903764 4.575103 3.840094 4.483983 6.123731 43 H 10.775856 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486794 42 H 2.699554 7.096691 8.458593 10.379809 8.925178 43 H 3.376297 6.107632 7.696520 9.830164 9.149659 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777234 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332763 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6692752599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6387898288 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 0.000000014 0.000000002 2 9 0.000000030 -0.000000160 -0.000000014 3 9 -0.000000258 0.000000093 0.000000023 4 8 0.000000153 0.000000083 -0.000000005 5 1 0.000000184 -0.000000013 -0.000000020 6 7 0.000000124 0.000000311 0.000000030 7 7 -0.000000040 0.000000347 -0.000000063 8 7 0.000000029 0.000000235 0.000000001 9 7 -0.000000008 -0.000000081 -0.000000003 10 7 -0.000000138 -0.000000278 -0.000000011 11 6 0.000000007 0.000000343 0.000000039 12 6 0.000000163 0.000000248 -0.000000069 13 6 -0.000000021 0.000000236 0.000000071 14 6 0.000000023 0.000000112 0.000000008 15 6 -0.000000051 -0.000000015 -0.000000006 16 6 0.000000042 -0.000000032 0.000000013 17 6 -0.000000039 -0.000000148 -0.000000007 18 6 -0.000000202 -0.000000171 -0.000000034 19 6 -0.000000187 0.000000106 0.000000074 20 6 -0.000000135 0.000000001 0.000000060 21 6 -0.000000019 0.000000047 0.000000017 22 6 0.000000037 -0.000000006 -0.000000001 23 6 0.000000186 -0.000000064 -0.000000039 24 6 0.000000067 -0.000000046 0.000000002 25 6 0.000000033 -0.000000170 -0.000000025 26 6 0.000000090 -0.000000130 0.000000004 27 6 0.000000057 -0.000000187 -0.000000030 28 6 -0.000000056 -0.000000218 0.000000004 29 6 -0.000000149 -0.000000208 0.000000016 30 6 -0.000000112 -0.000000161 0.000000016 31 6 -0.000000156 -0.000000366 0.000000032 32 1 -0.000000033 0.000000344 0.000000007 33 1 0.000000234 0.000000282 -0.000000018 34 1 0.000000130 -0.000000038 -0.000000023 35 1 -0.000000232 -0.000000137 0.000000001 36 1 -0.000000117 0.000000030 0.000000011 37 1 0.000000281 -0.000000057 -0.000000051 38 1 0.000000195 -0.000000110 -0.000000025 39 1 0.000000114 -0.000000202 -0.000000025 40 1 -0.000000251 -0.000000219 0.000000027 41 1 -0.000000165 -0.000000138 0.000000013 42 1 -0.000000091 0.000000251 0.000000008 43 1 0.000000078 0.000000273 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000366 RMS 0.000000136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000018 Search for a local minimum. Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 9 Trust test= 0.00D+00 RLast= 8.09D-06 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00993 0.01154 0.01164 0.01246 Eigenvalues --- 0.01495 0.01561 0.01582 0.01614 0.01748 Eigenvalues --- 0.01804 0.01846 0.01988 0.02045 0.02075 Eigenvalues --- 0.02080 0.02106 0.02141 0.02149 0.02169 Eigenvalues --- 0.02183 0.02184 0.02191 0.02214 0.02217 Eigenvalues --- 0.02234 0.02257 0.02286 0.02359 0.02419 Eigenvalues --- 0.02442 0.02482 0.02537 0.02554 0.03181 Eigenvalues --- 0.03564 0.04647 0.05514 0.05868 0.06784 Eigenvalues --- 0.07239 0.08013 0.09246 0.12758 0.15107 Eigenvalues --- 0.15964 0.15974 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16030 0.16149 0.16229 Eigenvalues --- 0.16986 0.19198 0.21580 0.22083 0.22262 Eigenvalues --- 0.22775 0.23311 0.23492 0.23586 0.23828 Eigenvalues --- 0.23942 0.24159 0.24379 0.24929 0.24948 Eigenvalues --- 0.24979 0.24987 0.25030 0.25066 0.25278 Eigenvalues --- 0.25422 0.26360 0.27307 0.28029 0.29264 Eigenvalues --- 0.34463 0.34709 0.35051 0.35213 0.35273 Eigenvalues --- 0.35411 0.35421 0.35494 0.35576 0.35653 Eigenvalues --- 0.35803 0.35848 0.35878 0.36199 0.37416 Eigenvalues --- 0.39051 0.41137 0.41656 0.42230 0.43090 Eigenvalues --- 0.43885 0.44544 0.44972 0.45524 0.45573 Eigenvalues --- 0.46525 0.46712 0.46943 0.47586 0.47949 Eigenvalues --- 0.50031 0.51077 0.52144 0.53793 0.54192 Eigenvalues --- 0.54331 0.54569 0.56705 0.57531 0.58224 Eigenvalues --- 0.62395 1.22320 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.26417967D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.98673844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 -0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.91973 -0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 -0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55268 -0.00000 0.00000 -0.00000 -0.00000 1.55268 A2 1.89068 0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 -0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 0.00000 0.00000 0.00000 2.25723 A8 1.96059 0.00000 0.00000 0.00000 0.00000 1.96059 A9 2.01413 0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 -0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 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0.00000 0.00000 0.00294 D100 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.306436D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254421 5.336981 7.766106 2 9 0 -0.158501 7.321277 1.373376 3 9 0 2.947464 10.156898 4.831778 4 8 0 2.765408 5.918188 5.082476 5 1 0 1.816858 5.736932 5.073934 6 7 0 4.930271 6.200302 1.540901 7 7 0 4.815978 8.229976 2.537927 8 7 0 4.713542 7.242190 3.452660 9 7 0 1.895308 7.706419 8.776918 10 7 0 -0.177705 9.180632 15.937727 11 6 0 4.947302 7.553270 1.412840 12 6 0 4.773140 6.042005 2.838040 13 6 0 4.437364 7.547572 4.828901 14 6 0 2.949583 7.314134 5.174168 15 6 0 2.050409 8.076324 4.138790 16 6 0 1.292362 7.351738 3.215584 17 6 0 0.564239 8.029913 2.248823 18 6 0 0.507657 9.428240 2.227347 19 6 0 1.300155 10.093474 3.124382 20 6 0 2.083318 9.467493 4.045522 21 6 0 2.586567 7.833934 6.502629 22 6 0 2.235092 7.108738 7.631227 23 6 0 1.799009 5.486959 9.395898 24 6 0 1.660989 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167624 6.442023 12.193877 27 6 0 0.794564 6.919731 13.439338 28 6 0 0.521405 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003167 8.669692 11.278436 31 6 0 0.135826 8.779313 14.893756 32 1 0 5.065652 8.055806 0.462902 33 1 0 4.693115 5.108534 3.375973 34 1 0 1.317944 6.269565 3.176090 35 1 0 -0.202934 9.921156 1.566752 36 1 0 2.573926 8.910971 6.628542 37 1 0 1.638674 4.608483 10.005520 38 1 0 1.388667 5.385049 12.084996 39 1 0 0.716086 6.246417 14.286185 40 1 0 0.419323 10.212427 12.655537 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696637 8.592297 4.991431 43 1 0 5.037623 6.907409 5.481667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115239 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830715 5.213469 5.515075 4.160406 4.731847 7 N 6.501142 5.189157 3.530740 4.002990 4.652023 8 N 5.318168 5.297781 3.676482 2.864351 3.644875 9 N 2.600950 7.692783 4.761933 4.195682 4.194893 10 N 9.352234 14.682571 11.578509 11.710761 11.569760 11 C 7.247588 5.111223 4.739976 4.571694 5.148046 12 C 5.579143 5.301213 4.923457 3.013936 3.719125 13 C 4.275409 5.754462 3.004728 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369330 2.461568 2.530177 16 C 5.068733 2.345136 3.635983 2.776728 2.517173 17 C 6.367811 1.338254 4.107979 4.163426 3.848126 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714198 3.588701 2.373363 4.838813 4.800750 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703370 4.199484 2.862652 2.931982 23 C 1.698857 8.459162 6.630118 4.441339 4.329224 24 C 2.559995 8.599999 6.090339 4.894457 4.816783 25 C 3.992767 9.829027 7.084136 6.351102 6.248569 26 C 4.691204 10.936861 8.436149 7.307485 7.184166 27 C 6.068100 12.110203 9.444803 8.644331 8.510234 28 C 6.769522 12.292588 9.297538 9.128877 9.000828 29 C 6.311095 11.324196 8.091949 8.388438 8.279392 30 C 5.000906 10.063692 6.895757 7.004726 6.910790 31 C 8.193991 13.601955 10.537858 10.552818 10.416855 32 H 8.284433 5.353529 5.290406 5.585786 6.098644 33 H 5.027195 5.696034 5.536483 2.698842 3.398649 34 H 4.776499 2.556515 4.528575 2.419282 2.033328 35 H 8.092295 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225129 7.698405 5.217396 5.062182 38 H 4.405071 10.994613 8.820973 7.156461 7.032934 39 H 6.760545 12.986950 10.471710 9.434813 9.291762 40 H 7.144515 11.661037 8.222273 9.016421 8.914251 41 H 4.942459 9.359421 5.952308 6.561460 6.491556 42 H 4.925477 6.186936 2.352248 3.299817 4.056236 43 H 3.928246 6.636946 3.917946 2.510154 3.451027 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908649 6.041993 0.000000 10 N 15.564138 14.331617 13.548385 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806061 14.351433 13 C 3.587344 2.420245 1.436514 4.698310 12.139677 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308375 3.199178 2.873818 4.655440 12.058146 16 C 4.167104 3.694102 3.431134 5.605157 12.936726 17 C 4.786530 4.266250 4.391634 6.670264 13.757206 18 C 5.518180 4.482625 4.895883 6.912823 13.729732 19 C 5.553553 4.022134 4.459686 6.164690 12.930551 20 C 5.005278 3.357338 3.495931 5.052013 12.108635 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860138 1.336146 8.894508 23 C 8.486144 7.978597 6.848169 2.306168 7.768278 24 C 8.871034 8.009199 7.023225 1.344810 6.859440 25 C 10.292145 9.309679 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693129 10.732945 4.854758 3.506983 28 C 13.016320 11.875350 11.037067 5.056978 2.591447 29 C 12.156264 10.863879 10.127119 4.208988 3.511950 30 C 10.786085 9.546065 8.777665 2.825137 4.833685 31 C 14.420012 13.223922 12.418410 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377675 33 H 2.148415 3.234319 2.135132 6.614147 14.074961 34 H 3.965797 4.060382 3.542961 5.810953 13.174621 35 H 6.339970 5.384492 5.908066 7.829059 14.390063 36 H 6.227695 4.714200 4.177201 2.554797 9.711082 37 H 9.220536 8.886812 7.702675 3.342534 7.706806 38 H 11.152826 10.535017 9.435094 4.072938 5.630587 39 H 13.423999 12.600205 11.590361 5.820154 3.483687 40 H 12.648357 11.208332 10.580906 4.847916 3.491964 41 H 10.175462 8.794302 8.133339 2.454819 5.656682 42 H 4.205042 2.482981 2.047166 4.791883 11.996947 43 H 4.005142 3.234798 2.081820 4.622904 11.903629 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639184 2.540351 1.568902 0.000000 16 C 4.080329 3.738148 3.540082 2.565901 1.397129 17 C 4.487460 4.691887 4.678734 3.841855 2.404752 18 C 4.887676 5.480317 5.074208 4.372208 2.803815 19 C 4.762740 5.343970 4.385098 3.827136 2.379243 20 C 4.335627 4.519637 3.137086 2.580932 1.394680 21 C 5.617632 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628698 23 C 8.826698 7.222121 5.662552 4.741876 5.865594 24 C 9.004073 7.633125 5.708512 4.792411 5.776106 25 C 10.361133 9.059197 7.026064 6.156029 7.044167 26 C 11.478309 10.034512 8.133652 7.294674 8.266479 27 C 12.739044 11.357243 9.370368 8.550596 9.455953 28 C 12.995284 11.794983 9.642247 8.831084 9.595480 29 C 12.024149 10.982207 8.731520 7.920705 8.569112 30 C 10.683285 9.610292 7.392521 6.548905 7.240397 31 C 14.366231 13.203705 11.014614 10.224205 10.946649 32 H 1.081172 3.127657 4.440158 5.217648 4.754394 33 H 3.145669 1.080344 2.850494 3.337377 4.046426 34 H 4.234287 3.479143 3.754445 2.783107 2.174322 35 H 5.670582 6.436248 6.148811 5.454207 3.885401 36 H 5.888957 5.237882 2.927450 2.192307 2.677605 37 H 9.667107 7.953152 6.577864 5.690430 6.827443 38 H 11.456875 9.868761 8.162228 7.342845 8.415643 39 H 13.613745 12.147488 10.246030 9.442318 10.397048 40 H 12.408543 11.520911 9.192515 8.412681 8.930754 41 H 9.965382 9.055633 6.762930 5.927711 6.484901 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993184 22 C 4.521692 5.710568 6.129115 5.485838 4.294653 23 C 6.475367 7.685828 8.281872 7.797483 6.674729 24 C 6.579964 7.689942 8.056968 7.409870 6.314188 25 C 7.882122 8.906480 9.152401 8.446108 7.419919 26 C 9.025125 10.089082 10.425199 9.777852 8.740003 27 C 10.244978 11.247808 11.492766 10.804008 9.818134 28 C 10.463902 11.363488 11.439547 10.668656 9.762718 29 C 9.500998 10.332993 10.296923 9.465917 8.603795 30 C 8.174975 9.062885 9.096325 8.282750 7.356511 31 C 11.821813 12.674363 12.688471 11.899616 11.043120 32 H 4.723419 4.842820 5.076629 5.041283 4.870559 33 H 4.077108 5.181944 6.123501 6.035322 5.124437 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898678 4.889535 3.911514 2.687453 37 H 7.331345 8.545581 9.220046 8.806236 7.702549 38 H 9.085352 10.218869 10.690969 10.122732 9.043342 39 H 11.140558 12.169717 12.473292 11.820610 10.822007 40 H 9.902447 10.634099 10.458007 9.572509 8.800919 41 H 7.482599 8.299065 8.221407 7.345225 6.459891 42 H 4.035060 4.991482 5.087879 4.156380 2.913786 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532488 7.764915 9.852327 9.980961 11.315430 33 H 4.652025 5.305646 6.690184 7.276091 8.726486 34 H 3.888767 4.625323 6.287281 6.620010 7.989234 35 H 6.041580 7.115583 9.217668 8.958970 9.992457 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703929 3.902394 6.118717 5.926247 7.117332 43 H 2.812204 3.537700 5.275178 5.454048 6.772623 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708419 13.911597 12.894242 11.569634 33 H 9.589719 10.943055 11.497979 10.794059 9.420536 34 H 9.020688 10.297130 10.655632 9.803980 8.456222 35 H 11.265814 12.286653 12.175137 11.011386 9.865984 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303785 9.454670 9.581120 8.575332 7.292061 43 H 7.761909 9.018216 9.399396 8.603845 7.279080 31 32 33 34 35 31 C 0.000000 32 H 15.266834 0.000000 33 H 12.919089 4.160671 0.000000 34 H 12.041592 4.959573 3.574874 0.000000 35 H 13.380119 5.697018 7.099712 4.270498 0.000000 36 H 8.618320 6.704858 5.434031 4.524813 5.861155 37 H 6.599184 10.709332 7.316459 7.035849 10.140454 38 H 4.580369 12.479032 9.318955 8.952987 11.564727 39 H 2.668597 14.603964 11.668087 11.126408 13.271483 40 H 2.672791 13.224967 11.420391 10.305998 11.110049 41 H 4.601203 10.803947 8.975914 7.876377 8.973874 42 H 10.903762 4.575103 3.840094 4.483983 6.123732 43 H 10.775856 5.148554 2.790804 4.422503 7.202268 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486795 42 H 2.699554 7.096690 8.458592 10.379807 8.925176 43 H 3.376298 6.107632 7.696520 9.830164 9.149659 41 42 43 41 H 0.000000 42 H 6.565090 0.000000 43 H 6.777234 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332765 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693247793 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388393445 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 0.000000028 0.000000112 2 9 -0.000000003 -0.000000183 -0.000000018 3 9 -0.000000185 0.000000137 0.000000071 4 8 0.000000142 0.000000066 -0.000000013 5 1 0.000000187 -0.000000006 -0.000000031 6 7 0.000000142 0.000000279 0.000000046 7 7 -0.000000038 0.000000374 -0.000000062 8 7 0.000000030 0.000000235 0.000000049 9 7 -0.000000031 -0.000000182 0.000000050 10 7 -0.000000269 -0.000000512 0.000000025 11 6 -0.000000025 0.000000275 0.000000002 12 6 0.000000188 0.000000262 -0.000000069 13 6 -0.000000017 0.000000257 0.000000046 14 6 0.000000006 0.000000090 0.000000045 15 6 0.000000044 -0.000000115 0.000000079 16 6 0.000000035 -0.000000057 -0.000000008 17 6 -0.000000077 -0.000000191 -0.000000036 18 6 -0.000000272 -0.000000320 -0.000000109 19 6 -0.000000215 0.000000501 0.000000059 20 6 -0.000000081 -0.000000128 0.000000120 21 6 -0.000000045 0.000000019 0.000000057 22 6 0.000000057 0.000000007 0.000000024 23 6 0.000000195 -0.000000002 -0.000000077 24 6 0.000000088 -0.000000062 -0.000000081 25 6 0.000000042 -0.000000183 -0.000000002 26 6 0.000000123 -0.000000126 -0.000000053 27 6 0.000000063 -0.000000208 -0.000000056 28 6 -0.000000089 -0.000000295 0.000000018 29 6 -0.000000168 -0.000000202 0.000000004 30 6 -0.000000095 -0.000000201 0.000000008 31 6 -0.000000004 -0.000000053 -0.000000029 32 1 -0.000000040 0.000000348 -0.000000006 33 1 0.000000241 0.000000292 -0.000000012 34 1 0.000000127 -0.000000045 -0.000000020 35 1 -0.000000270 -0.000000096 -0.000000023 36 1 -0.000000125 0.000000032 -0.000000004 37 1 0.000000295 0.000000028 -0.000000111 38 1 0.000000189 -0.000000057 -0.000000013 39 1 0.000000113 -0.000000194 -0.000000034 40 1 -0.000000261 -0.000000231 0.000000028 41 1 -0.000000172 -0.000000151 0.000000045 42 1 -0.000000085 0.000000281 -0.000000006 43 1 0.000000068 0.000000291 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000512 RMS 0.000000154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000085 Search for a local minimum. Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 Trust test= 0.00D+00 RLast= 4.76D-06 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00360 0.00553 0.00954 0.01154 0.01163 Eigenvalues --- 0.01243 0.01502 0.01587 0.01597 0.01638 Eigenvalues --- 0.01767 0.01817 0.01865 0.02008 0.02054 Eigenvalues --- 0.02079 0.02126 0.02145 0.02149 0.02158 Eigenvalues --- 0.02182 0.02189 0.02213 0.02216 0.02221 Eigenvalues --- 0.02225 0.02265 0.02290 0.02350 0.02371 Eigenvalues --- 0.02447 0.02487 0.02540 0.02556 0.03366 Eigenvalues --- 0.04360 0.05462 0.05708 0.06371 0.07290 Eigenvalues --- 0.07595 0.08805 0.09654 0.12910 0.14035 Eigenvalues --- 0.15947 0.15975 0.15996 0.15999 0.16000 Eigenvalues --- 0.16002 0.16009 0.16034 0.16081 0.16222 Eigenvalues --- 0.17488 0.19095 0.20713 0.22097 0.22392 Eigenvalues --- 0.23055 0.23144 0.23516 0.23563 0.23804 Eigenvalues --- 0.23908 0.24092 0.24449 0.24906 0.24943 Eigenvalues --- 0.24975 0.25014 0.25092 0.25114 0.25419 Eigenvalues --- 0.26160 0.27200 0.28003 0.29363 0.34073 Eigenvalues --- 0.34433 0.34898 0.35079 0.35208 0.35401 Eigenvalues --- 0.35413 0.35484 0.35530 0.35638 0.35755 Eigenvalues --- 0.35845 0.35875 0.36205 0.37087 0.38613 Eigenvalues --- 0.41114 0.41656 0.41821 0.43162 0.43885 Eigenvalues --- 0.44413 0.44911 0.45018 0.45488 0.46000 Eigenvalues --- 0.46464 0.46894 0.47448 0.47917 0.49805 Eigenvalues --- 0.50876 0.51381 0.52781 0.53947 0.54279 Eigenvalues --- 0.54565 0.56174 0.57496 0.58101 0.59249 Eigenvalues --- 0.62513 1.26154 1.40167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.77322673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.59917405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 0.00000 0.00000 -0.00000 -0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 0.00000 0.00000 -0.00000 -0.00000 2.55145 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 -0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.91973 -0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.96480 -0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78168 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 -0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.55268 -0.00000 0.00000 -0.00000 -0.00000 1.55267 A2 1.89068 -0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 -0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 0.00000 0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 -0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 -0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 -0.00000 0.00000 -0.00000 -0.00000 2.21866 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A19 1.88249 0.00000 0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A23 1.95606 -0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A27 2.08873 0.00000 0.00000 -0.00000 -0.00000 2.08873 A28 2.11203 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 -0.00000 0.00000 0.00000 0.00000 2.12871 A32 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A34 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 0.00000 0.00000 -0.00000 -0.00000 2.11798 A36 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 0.00000 0.00000 -0.00000 -0.00000 2.08086 A38 2.15974 -0.00000 0.00000 0.00000 0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A43 2.22977 -0.00000 0.00000 -0.00000 -0.00000 2.22977 A44 2.04696 0.00000 0.00000 0.00000 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0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D100 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 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=-1.031099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254424 5.336983 7.766106 2 9 0 -0.158503 7.321279 1.373378 3 9 0 2.947465 10.156899 4.831779 4 8 0 2.765409 5.918189 5.082477 5 1 0 1.816858 5.736933 5.073935 6 7 0 4.930270 6.200298 1.540901 7 7 0 4.815977 8.229974 2.537925 8 7 0 4.713542 7.242189 3.452659 9 7 0 1.895311 7.706420 8.776919 10 7 0 -0.177711 9.180630 15.937726 11 6 0 4.947300 7.553266 1.412838 12 6 0 4.773139 6.042003 2.838041 13 6 0 4.437365 7.547572 4.828900 14 6 0 2.949584 7.314135 5.174168 15 6 0 2.050410 8.076326 4.138791 16 6 0 1.292362 7.351740 3.215585 17 6 0 0.564238 8.029914 2.248824 18 6 0 0.507656 9.428242 2.227349 19 6 0 1.300155 10.093475 3.124383 20 6 0 2.083319 9.467494 4.045523 21 6 0 2.586569 7.833935 6.502629 22 6 0 2.235095 7.108739 7.631227 23 6 0 1.799012 5.486960 9.395898 24 6 0 1.660992 6.823599 9.763951 25 6 0 1.273245 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794563 6.919730 13.439337 28 6 0 0.521402 8.282971 13.609412 29 6 0 0.629855 9.156865 12.519968 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135821 8.779312 14.893755 32 1 0 5.065649 8.055801 0.462899 33 1 0 4.693115 5.108533 3.375974 34 1 0 1.317944 6.269567 3.176091 35 1 0 -0.202936 9.921157 1.566755 36 1 0 2.573928 8.910972 6.628542 37 1 0 1.638676 4.608484 10.005520 38 1 0 1.388668 5.385049 12.084995 39 1 0 0.716085 6.246416 14.286184 40 1 0 0.419321 10.212427 12.655537 41 1 0 1.091555 9.336077 10.427475 42 1 0 4.696638 8.592298 4.991428 43 1 0 5.037624 6.907410 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115239 0.000000 3 F 5.685260 5.445027 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756666 4.484008 4.568699 0.965751 0.000000 6 N 6.830713 5.213470 5.515078 4.160404 4.731846 7 N 6.501141 5.189156 3.530743 4.002989 4.652023 8 N 5.318167 5.297781 3.676484 2.864351 3.644874 9 N 2.600950 7.692782 4.761932 4.195681 4.194892 10 N 9.352233 14.682567 11.578509 11.710760 11.569758 11 C 7.247586 5.111223 4.739979 4.571692 5.148045 12 C 5.579140 5.301214 4.923459 3.013935 3.719125 13 C 4.275408 5.754462 3.004729 2.348324 3.194606 14 C 3.333245 4.909813 2.863309 1.411026 1.944397 15 C 4.550059 3.618964 2.369330 2.461568 2.530178 16 C 5.068733 2.345136 3.635983 2.776728 2.517174 17 C 6.367810 1.338254 4.107979 4.163426 3.848126 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714197 3.588701 2.373363 4.838813 4.800750 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703369 4.199484 2.862651 2.931982 23 C 1.698857 8.459161 6.630117 4.441338 4.329222 24 C 2.559995 8.599997 6.090339 4.894457 4.816781 25 C 3.992767 9.829025 7.084135 6.351102 6.248567 26 C 4.691204 10.936859 8.436149 7.307484 7.184164 27 C 6.068100 12.110200 9.444803 8.644330 8.510232 28 C 6.769522 12.292585 9.297538 9.128876 9.000826 29 C 6.311095 11.324193 8.091949 8.388438 8.279391 30 C 5.000906 10.063690 6.895757 7.004725 6.910788 31 C 8.193991 13.601952 10.537858 10.552817 10.416853 32 H 8.284431 5.353528 5.290410 5.585784 6.098643 33 H 5.027192 5.696037 5.536485 2.698841 3.398648 34 H 4.776499 2.556515 4.528575 2.419282 2.033329 35 H 8.092295 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218157 3.373979 3.614482 37 H 2.434098 9.225128 7.698405 5.217395 5.062181 38 H 4.405071 10.994611 8.820972 7.156460 7.032932 39 H 6.760545 12.986946 10.471710 9.434812 9.291759 40 H 7.144515 11.661034 8.222274 9.016421 8.914249 41 H 4.942459 9.359419 5.952308 6.561460 6.491555 42 H 4.925477 6.186935 2.352248 3.299817 4.056236 43 H 3.928245 6.636946 3.917946 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908650 6.041993 0.000000 10 N 15.564138 14.331620 13.548387 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488267 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436513 4.698311 12.139679 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308376 3.199178 2.873818 4.655439 12.058146 16 C 4.167104 3.694101 3.431134 5.605156 12.936724 17 C 4.786532 4.266250 4.391635 6.670263 13.757204 18 C 5.518183 4.482625 4.895885 6.912823 13.729730 19 C 5.553556 4.022136 4.459688 6.164689 12.930550 20 C 5.005280 3.357340 3.495932 5.052013 12.108635 21 C 5.725421 4.565741 3.765169 2.380439 9.923501 22 C 6.721704 5.818922 4.860138 1.336145 8.894508 23 C 8.486142 7.978596 6.848168 2.306168 7.768278 24 C 8.871033 8.009200 7.023225 1.344810 6.859440 25 C 10.292145 9.309680 8.383573 2.435543 5.389161 26 C 11.300522 10.475908 9.466925 3.715350 4.829731 27 C 12.617227 11.693130 10.732945 4.854758 3.506983 28 C 13.016320 11.875353 11.037069 5.056978 2.591447 29 C 12.156264 10.863882 10.127121 4.208989 3.511950 30 C 10.786085 9.546068 8.777666 2.825137 4.833685 31 C 14.420013 13.223925 12.418412 6.454657 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377678 33 H 2.148415 3.234319 2.135132 6.614146 14.074960 34 H 3.965797 4.060380 3.542961 5.810952 13.174619 35 H 6.339974 5.384492 5.908067 7.829059 14.390060 36 H 6.227695 4.714201 4.177202 2.554797 9.711083 37 H 9.220533 8.886811 7.702674 3.342534 7.706805 38 H 11.152825 10.535018 9.435093 4.072938 5.630587 39 H 13.423997 12.600207 11.590362 5.820154 3.483687 40 H 12.648358 11.208335 10.580908 4.847916 3.491964 41 H 10.175463 8.794305 8.133340 2.454820 5.656683 42 H 4.205042 2.482982 2.047166 4.791884 11.996952 43 H 4.005142 3.234798 2.081820 4.622904 11.903631 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080328 3.738149 3.540081 2.565901 1.397129 17 C 4.487460 4.691888 4.678734 3.841855 2.404752 18 C 4.887678 5.480319 5.074208 4.372208 2.803815 19 C 4.762743 5.343972 4.385098 3.827136 2.379243 20 C 4.335630 4.519639 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527588 3.591045 2.567065 3.628698 23 C 8.826697 7.222118 5.662552 4.741876 5.865594 24 C 9.004073 7.633124 5.708513 4.792411 5.776106 25 C 10.361134 9.059196 7.026065 6.156029 7.044167 26 C 11.478309 10.034511 8.133653 7.294674 8.266478 27 C 12.739045 11.357242 9.370369 8.550596 9.455952 28 C 12.995285 11.794983 9.642249 8.831084 9.595480 29 C 12.024150 10.982207 8.731522 7.920705 8.569112 30 C 10.683286 9.610292 7.392522 6.548905 7.240396 31 C 14.366233 13.203705 11.014617 10.224206 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234285 3.479143 3.754445 2.783107 2.174322 35 H 5.670585 6.436251 6.148812 5.454207 3.885401 36 H 5.888958 5.237882 2.927451 2.192307 2.677605 37 H 9.667105 7.953150 6.577864 5.690430 6.827442 38 H 11.456874 9.868759 8.162229 7.342845 8.415643 39 H 13.613745 12.147487 10.246031 9.442318 10.397047 40 H 12.408546 11.520911 9.192517 8.412681 8.930753 41 H 9.965384 9.055634 6.762931 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827674 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369402 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714137 5.014151 4.262972 2.993183 22 C 4.521692 5.710568 6.129114 5.485837 4.294653 23 C 6.475366 7.685827 8.281871 7.797483 6.674728 24 C 6.579964 7.689941 8.056967 7.409869 6.314188 25 C 7.882121 8.906479 9.152400 8.446107 7.419918 26 C 9.025124 10.089080 10.425197 9.777851 8.740002 27 C 10.244977 11.247806 11.492764 10.804006 9.818133 28 C 10.463900 11.363486 11.439545 10.668655 9.762717 29 C 9.500997 10.332991 10.296921 9.465915 8.603794 30 C 8.174974 9.062883 9.096324 8.282749 7.356510 31 C 11.821811 12.674361 12.688468 11.899614 11.043120 32 H 4.723418 4.842820 5.076631 5.041287 4.870561 33 H 4.077110 5.181946 6.123503 6.035324 5.124439 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898678 4.889535 3.911514 2.687453 37 H 7.331344 8.545580 9.220045 8.806235 7.702549 38 H 9.085350 10.218868 10.690967 10.122731 9.043341 39 H 11.140556 12.169714 12.473290 11.820609 10.822006 40 H 9.902445 10.634097 10.458004 9.572508 8.800918 41 H 7.482599 8.299063 8.221405 7.345224 6.459891 42 H 4.035059 4.991481 5.087878 4.156380 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405808 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959328 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792662 7.742227 6.620590 5.697881 4.227600 32 H 6.532488 7.764914 9.852326 9.980961 11.315431 33 H 4.652024 5.305645 6.690181 7.276089 8.726485 34 H 3.888767 4.625323 6.287280 6.620010 7.989233 35 H 6.041580 7.115583 9.217667 8.958969 9.992456 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460484 3.753361 4.047264 2.660276 2.144580 42 H 2.703930 3.902395 6.118719 5.926249 7.117334 43 H 2.812203 3.537699 5.275178 5.454048 6.772624 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708420 13.911599 12.894244 11.569635 33 H 9.589717 10.943053 11.497977 10.794058 9.420534 34 H 9.020686 10.297129 10.655630 9.803978 8.456221 35 H 11.265812 12.286651 12.175135 11.011383 9.865982 36 H 6.248707 7.315608 7.303409 6.208767 4.913962 37 H 2.893555 4.224392 5.266706 5.294141 4.303208 38 H 1.085315 2.131302 3.387322 3.871897 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084441 42 H 8.303787 9.454673 9.581123 8.575336 7.292063 43 H 7.761910 9.018218 9.399398 8.603846 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266836 0.000000 33 H 12.919087 4.160670 0.000000 34 H 12.041590 4.959571 3.574875 0.000000 35 H 13.380116 5.697021 7.099714 4.270498 0.000000 36 H 8.618321 6.704860 5.434031 4.524813 5.861155 37 H 6.599183 10.709330 7.316456 7.035848 10.140453 38 H 4.580368 12.479032 9.318953 8.952985 11.564725 39 H 2.668597 14.603965 11.668085 11.126407 13.271481 40 H 2.672791 13.224970 11.420391 10.305996 11.110046 41 H 4.601203 10.803949 8.975914 7.876376 8.973873 42 H 10.903766 4.575103 3.840094 4.483983 6.123731 43 H 10.775858 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233780 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317720 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486794 42 H 2.699554 7.096691 8.458594 10.379810 8.925180 43 H 3.376297 6.107632 7.696520 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565093 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693263745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388409416 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= 0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 0.000000017 0.000000027 2 9 0.000000040 -0.000000153 -0.000000003 3 9 -0.000000230 0.000000096 0.000000024 4 8 0.000000180 0.000000093 -0.000000035 5 1 0.000000157 -0.000000011 -0.000000034 6 7 0.000000141 0.000000282 -0.000000011 7 7 -0.000000008 0.000000380 -0.000000046 8 7 0.000000021 0.000000201 0.000000017 9 7 -0.000000017 -0.000000072 0.000000034 10 7 -0.000000214 -0.000000331 0.000000060 11 6 -0.000000018 0.000000362 0.000000007 12 6 0.000000170 0.000000230 -0.000000037 13 6 -0.000000063 0.000000241 0.000000088 14 6 0.000000047 0.000000094 -0.000000024 15 6 -0.000000052 -0.000000048 0.000000025 16 6 0.000000030 -0.000000053 0.000000027 17 6 -0.000000044 -0.000000094 -0.000000024 18 6 -0.000000170 -0.000000168 -0.000000026 19 6 -0.000000211 0.000000053 0.000000074 20 6 -0.000000191 0.000000047 -0.000000002 21 6 -0.000000024 0.000000070 -0.000000000 22 6 0.000000029 -0.000000046 -0.000000004 23 6 0.000000176 -0.000000058 -0.000000050 24 6 0.000000063 -0.000000026 0.000000017 25 6 0.000000044 -0.000000202 -0.000000046 26 6 0.000000102 -0.000000128 -0.000000026 27 6 0.000000044 -0.000000164 -0.000000036 28 6 -0.000000116 -0.000000308 0.000000032 29 6 -0.000000160 -0.000000201 0.000000025 30 6 -0.000000113 -0.000000176 0.000000052 31 6 -0.000000013 -0.000000219 -0.000000064 32 1 -0.000000034 0.000000340 0.000000011 33 1 0.000000235 0.000000295 -0.000000024 34 1 0.000000140 -0.000000045 -0.000000013 35 1 -0.000000210 -0.000000145 0.000000029 36 1 -0.000000122 0.000000044 0.000000011 37 1 0.000000279 -0.000000080 -0.000000040 38 1 0.000000204 -0.000000120 -0.000000031 39 1 0.000000113 -0.000000205 -0.000000013 40 1 -0.000000255 -0.000000210 0.000000039 41 1 -0.000000161 -0.000000134 -0.000000006 42 1 -0.000000084 0.000000282 0.000000007 43 1 0.000000085 0.000000267 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000380 RMS 0.000000137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000021 Search for a local minimum. Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 DE= 1.27D-11 DEPred=-1.03D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 4.73D-06 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00380 0.00935 0.01153 0.01162 0.01244 Eigenvalues --- 0.01492 0.01574 0.01582 0.01633 0.01728 Eigenvalues --- 0.01817 0.01865 0.01989 0.02035 0.02079 Eigenvalues --- 0.02103 0.02126 0.02145 0.02149 0.02176 Eigenvalues --- 0.02185 0.02200 0.02213 0.02217 0.02224 Eigenvalues --- 0.02229 0.02268 0.02295 0.02351 0.02445 Eigenvalues --- 0.02466 0.02528 0.02555 0.02991 0.03810 Eigenvalues --- 0.04299 0.05475 0.05686 0.06474 0.07104 Eigenvalues --- 0.07285 0.08896 0.09411 0.12901 0.15340 Eigenvalues --- 0.15970 0.15972 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16027 0.16082 0.16273 Eigenvalues --- 0.17721 0.18889 0.21677 0.22096 0.22528 Eigenvalues --- 0.23072 0.23453 0.23531 0.23656 0.23956 Eigenvalues --- 0.23981 0.24199 0.24605 0.24924 0.24943 Eigenvalues --- 0.24993 0.25011 0.25111 0.25269 0.25446 Eigenvalues --- 0.26230 0.27240 0.28021 0.28783 0.34440 Eigenvalues --- 0.34776 0.34936 0.35215 0.35307 0.35403 Eigenvalues --- 0.35426 0.35490 0.35548 0.35628 0.35746 Eigenvalues --- 0.35842 0.35940 0.36480 0.37337 0.39094 Eigenvalues --- 0.41154 0.41678 0.41959 0.43208 0.43911 Eigenvalues --- 0.44385 0.44923 0.45473 0.45500 0.46258 Eigenvalues --- 0.46503 0.46952 0.47567 0.48042 0.49878 Eigenvalues --- 0.50951 0.51840 0.52922 0.53973 0.54272 Eigenvalues --- 0.54735 0.56882 0.57591 0.58192 0.62125 Eigenvalues --- 0.68011 1.27274 1.57249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.29165039D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.80070842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 0.00000 0.00000 0.00000 0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 -0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78168 0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 -0.00000 0.00000 0.00000 0.00000 2.63284 R34 2.04324 -0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77893 -0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 -0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55267 0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 -0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 0.00000 0.00000 0.00000 2.25723 A8 1.96059 0.00000 0.00000 0.00000 0.00000 1.96059 A9 2.01413 0.00000 0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 0.00000 -0.00000 -0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A18 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 0.00000 0.00000 0.00000 0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 0.00000 0.00000 0.00000 0.00000 1.95606 A24 1.90816 0.00000 0.00000 0.00000 0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A27 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A28 2.11203 0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 0.00000 0.00000 -0.00000 -0.00000 2.07823 A30 2.08485 -0.00000 0.00000 -0.00000 -0.00000 2.08485 A31 2.12871 -0.00000 0.00000 -0.00000 -0.00000 2.12871 A32 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A33 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A34 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A35 2.11798 0.00000 0.00000 0.00000 0.00000 2.11798 A36 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A38 2.15974 -0.00000 0.00000 -0.00000 -0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A41 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A42 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A43 2.22977 0.00000 0.00000 0.00000 0.00000 2.22977 A44 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A45 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A46 1.96458 -0.00000 0.00000 -0.00000 -0.00000 1.96458 A47 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A48 2.12746 -0.00000 0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 0.00000 0.00000 -0.00000 -0.00000 1.94409 A50 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23424 A52 2.00275 -0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 -0.00000 0.00000 0.00000 0.00000 2.08951 A54 2.19081 0.00000 0.00000 0.00000 0.00000 2.19081 A55 2.12563 0.00000 0.00000 0.00000 0.00000 2.12563 A56 2.08021 -0.00000 0.00000 -0.00000 -0.00000 2.08021 A57 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A58 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A59 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A63 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A64 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A65 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A67 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A68 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A69 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A70 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A71 2.07225 -0.00000 0.00000 -0.00000 -0.00000 2.07225 A72 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A73 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 A74 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D1 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D2 3.08816 -0.00000 0.00000 -0.00000 -0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12104 0.00000 0.00000 0.00000 0.00000 3.12104 D5 -2.90163 -0.00000 0.00000 0.00000 0.00000 -2.90163 D6 -0.83803 -0.00000 0.00000 0.00000 0.00000 -0.83803 D7 1.23950 0.00000 0.00000 0.00000 0.00000 1.23950 D8 0.00337 0.00000 0.00000 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D82 -2.99626 -0.00000 0.00000 -0.00000 -0.00000 -2.99626 D83 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 -0.00000 0.00000 -0.00000 -0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 0.00000 0.00000 0.00000 0.00000 -3.12231 D87 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D94 -0.01034 -0.00000 0.00000 -0.00000 -0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.863898D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254423 5.336982 7.766107 2 9 0 -0.158502 7.321279 1.373377 3 9 0 2.947465 10.156898 4.831779 4 8 0 2.765408 5.918189 5.082476 5 1 0 1.816858 5.736932 5.073934 6 7 0 4.930270 6.200300 1.540901 7 7 0 4.815977 8.229975 2.537926 8 7 0 4.713542 7.242190 3.452659 9 7 0 1.895310 7.706420 8.776918 10 7 0 -0.177710 9.180629 15.937726 11 6 0 4.947301 7.553268 1.412839 12 6 0 4.773139 6.042004 2.838040 13 6 0 4.437364 7.547571 4.828900 14 6 0 2.949584 7.314134 5.174168 15 6 0 2.050410 8.076325 4.138790 16 6 0 1.292362 7.351739 3.215584 17 6 0 0.564238 8.029914 2.248824 18 6 0 0.507657 9.428241 2.227348 19 6 0 1.300155 10.093475 3.124383 20 6 0 2.083319 9.467493 4.045523 21 6 0 2.586568 7.833935 6.502629 22 6 0 2.235094 7.108738 7.631227 23 6 0 1.799011 5.486960 9.395898 24 6 0 1.660991 6.823598 9.763951 25 6 0 1.273245 7.306987 11.097556 26 6 0 1.167625 6.442024 12.193877 27 6 0 0.794564 6.919731 13.439338 28 6 0 0.521403 8.282972 13.609412 29 6 0 0.629855 9.156865 12.519968 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135823 8.779313 14.893756 32 1 0 5.065650 8.055804 0.462900 33 1 0 4.693115 5.108533 3.375973 34 1 0 1.317944 6.269566 3.176091 35 1 0 -0.202935 9.921157 1.566754 36 1 0 2.573927 8.910971 6.628542 37 1 0 1.638675 4.608484 10.005521 38 1 0 1.388668 5.385049 12.084996 39 1 0 0.716086 6.246417 14.286184 40 1 0 0.419321 10.212427 12.655537 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696638 8.592297 4.991429 43 1 0 5.037624 6.907409 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115239 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756667 4.484008 4.568699 0.965751 0.000000 6 N 6.830715 5.213469 5.515076 4.160405 4.731847 7 N 6.501141 5.189157 3.530741 4.002990 4.652023 8 N 5.318168 5.297781 3.676483 2.864351 3.644875 9 N 2.600950 7.692782 4.761932 4.195682 4.194893 10 N 9.352233 14.682568 11.578510 11.710761 11.569759 11 C 7.247587 5.111223 4.739977 4.571693 5.148045 12 C 5.579142 5.301214 4.923458 3.013936 3.719125 13 C 4.275408 5.754462 3.004729 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369330 2.461568 2.530177 16 C 5.068734 2.345136 3.635982 2.776728 2.517173 17 C 6.367811 1.338254 4.107979 4.163426 3.848126 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714198 3.588701 2.373363 4.838813 4.800749 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703370 4.199484 2.862652 2.931982 23 C 1.698857 8.459162 6.630117 4.441339 4.329223 24 C 2.559995 8.599998 6.090339 4.894457 4.816782 25 C 3.992767 9.829026 7.084135 6.351102 6.248568 26 C 4.691204 10.936860 8.436149 7.307485 7.184166 27 C 6.068100 12.110201 9.444803 8.644330 8.510233 28 C 6.769522 12.292586 9.297538 9.128877 9.000827 29 C 6.311095 11.324194 8.091948 8.388438 8.279392 30 C 5.000906 10.063691 6.895756 7.004726 6.910789 31 C 8.193991 13.601953 10.537858 10.552817 10.416854 32 H 8.284432 5.353528 5.290407 5.585785 6.098644 33 H 5.027194 5.696035 5.536484 2.698842 3.398649 34 H 4.776500 2.556515 4.528575 2.419282 2.033328 35 H 8.092295 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218157 3.373979 3.614482 37 H 2.434098 9.225129 7.698405 5.217396 5.062182 38 H 4.405071 10.994612 8.820972 7.156461 7.032933 39 H 6.760545 12.986948 10.471710 9.434813 9.291761 40 H 7.144515 11.661035 8.222273 9.016421 8.914250 41 H 4.942459 9.359420 5.952308 6.561460 6.491556 42 H 4.925477 6.186936 2.352248 3.299817 4.056235 43 H 3.928245 6.636946 3.917946 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908649 6.041993 0.000000 10 N 15.564139 14.331619 13.548387 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488266 12 C 1.316176 2.208873 1.349724 6.806060 14.351434 13 C 3.587344 2.420245 1.436514 4.698310 12.139679 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308375 3.199178 2.873818 4.655440 12.058146 16 C 4.167104 3.694101 3.431134 5.605157 12.936725 17 C 4.786531 4.266250 4.391634 6.670264 13.757205 18 C 5.518181 4.482625 4.895884 6.912823 13.729731 19 C 5.553554 4.022135 4.459687 6.164689 12.930550 20 C 5.005279 3.357339 3.495932 5.052013 12.108635 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860138 1.336146 8.894508 23 C 8.486143 7.978597 6.848168 2.306168 7.768277 24 C 8.871034 8.009199 7.023225 1.344810 6.859440 25 C 10.292145 9.309679 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693130 10.732945 4.854758 3.506982 28 C 13.016320 11.875351 11.037068 5.056978 2.591447 29 C 12.156264 10.863881 10.127120 4.208989 3.511951 30 C 10.786085 9.546066 8.777666 2.825137 4.833686 31 C 14.420013 13.223923 12.418411 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377677 33 H 2.148415 3.234319 2.135132 6.614147 14.074962 34 H 3.965797 4.060381 3.542961 5.810953 13.174620 35 H 6.339972 5.384492 5.908067 7.829059 14.390061 36 H 6.227695 4.714200 4.177202 2.554797 9.711083 37 H 9.220535 8.886812 7.702675 3.342534 7.706805 38 H 11.152826 10.535018 9.435094 4.072938 5.630586 39 H 13.423998 12.600206 11.590362 5.820154 3.483686 40 H 12.648358 11.208334 10.580907 4.847916 3.491965 41 H 10.175462 8.794303 8.133339 2.454820 5.656683 42 H 4.205042 2.482982 2.047166 4.791883 11.996951 43 H 4.005142 3.234798 2.081820 4.622904 11.903631 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080328 3.738149 3.540081 2.565901 1.397129 17 C 4.487460 4.691887 4.678734 3.841855 2.404752 18 C 4.887677 5.480318 5.074208 4.372208 2.803815 19 C 4.762741 5.343971 4.385098 3.827136 2.379243 20 C 4.335628 4.519638 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628698 23 C 8.826698 7.222120 5.662552 4.741876 5.865594 24 C 9.004073 7.633125 5.708512 4.792411 5.776106 25 C 10.361133 9.059197 7.026064 6.156029 7.044167 26 C 11.478309 10.034512 8.133653 7.294674 8.266478 27 C 12.739045 11.357243 9.370369 8.550596 9.455953 28 C 12.995285 11.794984 9.642248 8.831084 9.595480 29 C 12.024149 10.982208 8.731522 7.920705 8.569112 30 C 10.683286 9.610292 7.392521 6.548905 7.240396 31 C 14.366232 13.203705 11.014615 10.224206 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754394 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234286 3.479143 3.754445 2.783107 2.174322 35 H 5.670583 6.436250 6.148812 5.454207 3.885401 36 H 5.888957 5.237882 2.927451 2.192307 2.677605 37 H 9.667106 7.953152 6.577864 5.690430 6.827443 38 H 11.456875 9.868760 8.162229 7.342845 8.415643 39 H 13.613745 12.147488 10.246030 9.442319 10.397047 40 H 12.408544 11.520911 9.192516 8.412681 8.930753 41 H 9.965382 9.055634 6.762931 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262971 2.993183 22 C 4.521692 5.710568 6.129114 5.485837 4.294653 23 C 6.475367 7.685828 8.281872 7.797483 6.674728 24 C 6.579964 7.689942 8.056968 7.409869 6.314188 25 C 7.882122 8.906479 9.152400 8.446107 7.419918 26 C 9.025125 10.089081 10.425198 9.777851 8.740002 27 C 10.244978 11.247807 11.492765 10.804007 9.818133 28 C 10.463901 11.363487 11.439546 10.668655 9.762717 29 C 9.500997 10.332992 10.296922 9.465915 8.603794 30 C 8.174974 9.062884 9.096324 8.282749 7.356510 31 C 11.821812 12.674362 12.688469 11.899614 11.043120 32 H 4.723418 4.842820 5.076629 5.041285 4.870560 33 H 4.077109 5.181945 6.123502 6.035323 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898677 4.889534 3.911513 2.687453 37 H 7.331345 8.545581 9.220045 8.806235 7.702549 38 H 9.085351 10.218869 10.690968 10.122731 9.043341 39 H 11.140557 12.169715 12.473291 11.820609 10.822006 40 H 9.902446 10.634098 10.458005 9.572508 8.800918 41 H 7.482599 8.299064 8.221406 7.345224 6.459890 42 H 4.035059 4.991481 5.087879 4.156380 2.913786 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792662 7.742227 6.620591 5.697881 4.227600 32 H 6.532488 7.764914 9.852327 9.980961 11.315431 33 H 4.652025 5.305646 6.690183 7.276090 8.726486 34 H 3.888767 4.625323 6.287281 6.620010 7.989234 35 H 6.041580 7.115583 9.217667 8.958969 9.992456 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703929 3.902394 6.118718 5.926248 7.117333 43 H 2.812204 3.537700 5.275178 5.454048 6.772623 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708420 13.911598 12.894243 11.569634 33 H 9.589719 10.943055 11.497979 10.794059 9.420536 34 H 9.020688 10.297130 10.655631 9.803979 8.456222 35 H 11.265813 12.286651 12.175135 11.011384 9.865982 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303208 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303786 9.454671 9.581121 8.575334 7.292062 43 H 7.761910 9.018217 9.399397 8.603846 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919089 4.160671 0.000000 34 H 12.041591 4.959571 3.574875 0.000000 35 H 13.380117 5.697019 7.099713 4.270498 0.000000 36 H 8.618320 6.704859 5.434032 4.524813 5.861155 37 H 6.599184 10.709331 7.316458 7.035849 10.140454 38 H 4.580369 12.479032 9.318955 8.952986 11.564726 39 H 2.668597 14.603964 11.668087 11.126408 13.271482 40 H 2.672791 13.224968 11.420392 10.305997 11.110047 41 H 4.601203 10.803948 8.975915 7.876377 8.973873 42 H 10.903764 4.575103 3.840094 4.483983 6.123732 43 H 10.775857 5.148554 2.790803 4.422503 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486795 42 H 2.699554 7.096690 8.458593 10.379808 8.925178 43 H 3.376298 6.107632 7.696520 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332765 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693188050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388333712 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 0.000000029 0.000000082 2 9 0.000000011 -0.000000192 -0.000000029 3 9 -0.000000195 0.000000149 0.000000080 4 8 0.000000152 0.000000065 -0.000000015 5 1 0.000000188 -0.000000009 -0.000000024 6 7 0.000000132 0.000000282 0.000000010 7 7 -0.000000068 0.000000356 -0.000000039 8 7 0.000000057 0.000000272 0.000000047 9 7 -0.000000009 -0.000000157 0.000000050 10 7 -0.000000050 -0.000000180 -0.000000028 11 6 0.000000011 0.000000294 -0.000000001 12 6 0.000000152 0.000000244 -0.000000041 13 6 -0.000000008 0.000000247 0.000000034 14 6 -0.000000006 0.000000110 0.000000049 15 6 0.000000020 -0.000000093 0.000000073 16 6 0.000000048 -0.000000057 0.000000005 17 6 -0.000000080 -0.000000179 -0.000000023 18 6 -0.000000257 -0.000000292 -0.000000097 19 6 -0.000000225 0.000000454 0.000000043 20 6 -0.000000078 -0.000000147 0.000000093 21 6 -0.000000037 0.000000012 0.000000064 22 6 0.000000059 0.000000009 -0.000000002 23 6 0.000000206 -0.000000009 -0.000000076 24 6 0.000000071 -0.000000069 -0.000000071 25 6 0.000000037 -0.000000192 0.000000018 26 6 0.000000106 -0.000000117 -0.000000043 27 6 0.000000057 -0.000000206 -0.000000049 28 6 -0.000000053 -0.000000246 0.000000013 29 6 -0.000000155 -0.000000208 0.000000035 30 6 -0.000000082 -0.000000200 -0.000000021 31 6 -0.000000266 -0.000000457 0.000000033 32 1 -0.000000039 0.000000345 -0.000000001 33 1 0.000000237 0.000000287 -0.000000017 34 1 0.000000128 -0.000000040 -0.000000018 35 1 -0.000000259 -0.000000104 -0.000000025 36 1 -0.000000119 0.000000021 0.000000004 37 1 0.000000293 0.000000011 -0.000000097 38 1 0.000000185 -0.000000062 -0.000000019 39 1 0.000000110 -0.000000189 -0.000000043 40 1 -0.000000256 -0.000000214 0.000000028 41 1 -0.000000165 -0.000000138 0.000000034 42 1 -0.000000085 0.000000278 -0.000000001 43 1 0.000000066 0.000000290 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000457 RMS 0.000000149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000057 Search for a local minimum. Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 12 Trust test= 0.00D+00 RLast= 4.12D-06 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00442 0.00692 0.00987 0.01154 0.01200 Eigenvalues --- 0.01304 0.01511 0.01588 0.01604 0.01689 Eigenvalues --- 0.01792 0.01826 0.01868 0.02015 0.02053 Eigenvalues --- 0.02107 0.02134 0.02146 0.02149 0.02168 Eigenvalues --- 0.02182 0.02199 0.02213 0.02216 0.02220 Eigenvalues --- 0.02239 0.02278 0.02294 0.02370 0.02406 Eigenvalues --- 0.02474 0.02538 0.02556 0.02594 0.03576 Eigenvalues --- 0.04514 0.05522 0.05558 0.06396 0.07280 Eigenvalues --- 0.08399 0.09068 0.12727 0.13612 0.15151 Eigenvalues --- 0.15966 0.15976 0.15994 0.15999 0.16000 Eigenvalues --- 0.16004 0.16009 0.16038 0.16133 0.16233 Eigenvalues --- 0.16929 0.19231 0.20807 0.22086 0.22424 Eigenvalues --- 0.23028 0.23429 0.23532 0.23567 0.23728 Eigenvalues --- 0.23986 0.24003 0.24364 0.24891 0.24964 Eigenvalues --- 0.24984 0.25101 0.25124 0.25237 0.26024 Eigenvalues --- 0.26860 0.27995 0.28867 0.30163 0.30907 Eigenvalues --- 0.34373 0.34540 0.35033 0.35205 0.35395 Eigenvalues --- 0.35414 0.35453 0.35513 0.35620 0.35739 Eigenvalues --- 0.35823 0.35910 0.35987 0.36951 0.37835 Eigenvalues --- 0.39196 0.41211 0.41671 0.42571 0.43360 Eigenvalues --- 0.43943 0.44672 0.45042 0.45548 0.45615 Eigenvalues --- 0.46501 0.46870 0.47342 0.47959 0.48012 Eigenvalues --- 0.50478 0.50900 0.52226 0.53922 0.54117 Eigenvalues --- 0.54290 0.55710 0.57548 0.58129 0.59638 Eigenvalues --- 0.63192 1.27109 2.69058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.16225079D-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= 4.42202445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 -0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 0.00000 0.00000 -0.00000 -0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 -0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.91973 -0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.96480 -0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78167 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 0.00000 0.00000 2.77894 R36 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64695 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 -0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 -0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.55268 -0.00000 0.00000 -0.00000 -0.00000 1.55267 A2 1.89068 -0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 -0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 0.00000 0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 0.00000 0.00000 0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 -0.00000 0.00000 0.00000 0.00000 1.96059 A9 2.01413 0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 -0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 0.00000 0.00000 -0.00000 -0.00000 2.21866 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 -0.00000 0.00000 0.00000 0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91874 A19 1.88249 0.00000 0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A23 1.95606 -0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 0.00000 0.00000 0.00000 0.00000 1.85740 A27 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A28 2.11203 0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 -0.00000 0.00000 0.00000 0.00000 2.12871 A32 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 -0.00000 0.00000 0.00000 0.00000 2.07197 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 0.00000 0.00000 -0.00000 -0.00000 2.11798 A36 2.03967 0.00000 0.00000 -0.00000 -0.00000 2.03967 A37 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A38 2.15974 -0.00000 0.00000 0.00000 0.00000 2.15974 A39 2.15643 -0.00000 0.00000 0.00000 0.00000 2.15643 A40 2.07510 -0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A43 2.22977 -0.00000 0.00000 -0.00000 -0.00000 2.22977 A44 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 A45 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A46 1.96458 0.00000 0.00000 -0.00000 -0.00000 1.96458 A47 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A48 2.12746 0.00000 0.00000 0.00000 0.00000 2.12746 A49 1.94409 0.00000 0.00000 0.00000 0.00000 1.94409 A50 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A51 2.23424 -0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 2.00275 0.00000 0.00000 0.00000 0.00000 2.00275 A53 2.08951 0.00000 0.00000 -0.00000 -0.00000 2.08951 A54 2.19081 -0.00000 0.00000 -0.00000 -0.00000 2.19081 A55 2.12563 0.00000 0.00000 -0.00000 -0.00000 2.12563 A56 2.08021 -0.00000 0.00000 0.00000 0.00000 2.08021 A57 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A58 2.10739 0.00000 0.00000 -0.00000 -0.00000 2.10738 A59 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A60 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07252 A61 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10295 0.00000 0.00000 -0.00000 -0.00000 2.10295 A63 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A64 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A65 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A66 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A67 2.09278 -0.00000 0.00000 0.00000 0.00000 2.09278 A68 2.08838 -0.00000 0.00000 0.00000 0.00000 2.08838 A69 2.10203 0.00000 0.00000 -0.00000 -0.00000 2.10203 A70 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A71 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 A72 2.10511 -0.00000 0.00000 -0.00000 -0.00000 2.10511 A73 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 A74 3.14109 0.00000 0.00000 0.00001 0.00001 3.14110 D1 -0.00305 0.00000 0.00000 -0.00000 -0.00000 -0.00305 D2 3.08816 0.00000 0.00000 0.00000 0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12104 -0.00000 0.00000 -0.00000 -0.00000 3.12104 D5 -2.90163 0.00000 0.00000 -0.00000 -0.00000 -2.90163 D6 -0.83803 -0.00000 0.00000 -0.00000 -0.00000 -0.83804 D7 1.23950 -0.00000 0.00000 -0.00000 -0.00000 1.23950 D8 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D9 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D10 -0.01052 0.00000 0.00000 -0.00000 -0.00000 -0.01052 D11 3.12560 0.00000 0.00000 0.00000 0.00000 3.12560 D12 -0.01133 -0.00000 0.00000 -0.00000 -0.00000 -0.01133 D13 -3.04750 0.00000 0.00000 -0.00000 -0.00000 -3.04750 D14 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D15 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D16 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D17 -3.12189 0.00000 0.00000 -0.00000 -0.00000 -3.12189 D18 3.03867 -0.00000 0.00000 0.00000 0.00000 3.03868 D19 -0.09774 -0.00000 0.00000 0.00000 0.00000 -0.09774 D20 1.75718 -0.00000 0.00000 -0.00000 -0.00000 1.75718 D21 -0.34777 -0.00000 0.00000 -0.00000 -0.00000 -0.34777 D22 -2.43808 -0.00000 0.00000 -0.00000 -0.00000 -2.43808 D23 -1.25606 0.00000 0.00000 -0.00000 -0.00000 -1.25607 D24 2.92218 -0.00000 0.00000 -0.00000 -0.00000 2.92217 D25 0.83187 -0.00000 0.00000 -0.00000 -0.00000 0.83186 D26 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D27 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D28 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01444 D29 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D30 1.17871 -0.00000 0.00000 -0.00000 -0.00000 1.17870 D31 -0.90771 -0.00000 0.00000 -0.00000 -0.00000 -0.90772 D32 -2.96939 -0.00000 0.00000 -0.00000 -0.00000 -2.96939 D33 -3.02427 -0.00000 0.00000 -0.00000 -0.00000 -3.02428 D34 1.17249 -0.00000 0.00000 -0.00000 -0.00000 1.17249 D35 -0.88918 -0.00000 0.00000 -0.00000 -0.00000 -0.88919 D36 -0.93108 -0.00000 0.00000 -0.00000 -0.00000 -0.93108 D37 -3.01750 -0.00000 0.00000 -0.00000 -0.00000 -3.01750 D38 1.20401 -0.00000 0.00000 -0.00000 -0.00000 1.20401 D39 -0.08726 -0.00000 0.00000 0.00000 0.00000 -0.08726 D40 -3.12965 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D41 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 D42 -1.11099 -0.00000 0.00000 -0.00000 -0.00000 -1.11099 D43 -2.22285 0.00000 0.00000 0.00000 0.00000 -2.22285 D44 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0.00000 -0.00000 -0.00000 0.12828 D81 0.14653 -0.00000 0.00000 0.00000 0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 0.00000 0.00000 -2.99626 D83 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13633 D84 0.01809 0.00000 0.00000 0.00000 0.00000 0.01809 D85 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D86 -3.12231 -0.00000 0.00000 -0.00000 -0.00000 -3.12231 D87 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D88 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 -0.00000 -0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 0.00000 0.00000 3.12683 D94 -0.01034 0.00000 0.00000 0.00000 0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D97 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D98 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D99 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D100 -3.13966 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00145 D104 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.918121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254438 5.336984 7.766107 2 9 0 -0.158518 7.321285 1.373394 3 9 0 2.947471 10.156901 4.831781 4 8 0 2.765413 5.918191 5.082477 5 1 0 1.816862 5.736936 5.073940 6 7 0 4.930267 6.200287 1.540900 7 7 0 4.815973 8.229966 2.537914 8 7 0 4.713542 7.242186 3.452653 9 7 0 1.895321 7.706422 8.776919 10 7 0 -0.177731 9.180624 15.937720 11 6 0 4.947295 7.553254 1.412830 12 6 0 4.773140 6.041997 2.838040 13 6 0 4.437369 7.547573 4.828893 14 6 0 2.949590 7.314137 5.174168 15 6 0 2.050413 8.076329 4.138793 16 6 0 1.292359 7.351744 3.215592 17 6 0 0.564229 8.029920 2.248836 18 6 0 0.507651 9.428247 2.227359 19 6 0 1.300156 10.093479 3.124389 20 6 0 2.083323 9.467497 4.045526 21 6 0 2.586580 7.833937 6.502630 22 6 0 2.235107 7.108741 7.631229 23 6 0 1.799023 5.486962 9.395898 24 6 0 1.661001 6.823600 9.763951 25 6 0 1.273248 7.306988 11.097555 26 6 0 1.167625 6.442023 12.193875 27 6 0 0.794557 6.919729 13.439334 28 6 0 0.521392 8.282970 13.609407 29 6 0 0.629848 9.156863 12.519965 30 6 0 1.003167 8.669693 11.278434 31 6 0 0.135804 8.779309 14.893750 32 1 0 5.065641 8.055785 0.462889 33 1 0 4.693119 5.108529 3.375978 34 1 0 1.317937 6.269571 3.176099 35 1 0 -0.202943 9.921164 1.566767 36 1 0 2.573940 8.910974 6.628543 37 1 0 1.638687 4.608486 10.005521 38 1 0 1.388670 5.385050 12.084995 39 1 0 0.716076 6.246414 14.286180 40 1 0 0.419311 10.212425 12.655532 41 1 0 1.091557 9.336078 10.427475 42 1 0 4.696643 8.592299 4.991418 43 1 0 5.037631 6.907413 5.481660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115236 0.000000 3 F 5.685258 5.445028 0.000000 4 O 2.792986 4.927001 4.250018 0.000000 5 H 2.756664 4.484009 4.568699 0.965751 0.000000 6 N 6.830707 5.213486 5.515087 4.160402 4.731845 7 N 6.501139 5.189159 3.530751 4.002986 4.652021 8 N 5.318165 5.297787 3.676489 2.864349 3.644874 9 N 2.600950 7.692774 4.761930 4.195680 4.194888 10 N 9.352233 14.682544 11.578510 11.710759 11.569750 11 C 7.247583 5.111232 4.739990 4.571690 5.148043 12 C 5.579135 5.301228 4.923465 3.013933 3.719125 13 C 4.275409 5.754464 3.004729 2.348325 3.194607 14 C 3.333245 4.909813 2.863309 1.411026 1.944398 15 C 4.550060 3.618964 2.369330 2.461569 2.530180 16 C 5.068732 2.345136 3.635983 2.776729 2.517175 17 C 6.367809 1.338254 4.107980 4.163427 3.848127 18 C 7.104043 2.369035 3.642344 5.056647 4.841781 19 C 6.714197 3.588701 2.373364 4.838813 4.800751 20 C 5.561757 4.095408 1.356550 3.760064 3.878882 21 C 2.818061 5.840157 2.884118 2.391422 2.651610 22 C 1.776989 6.703365 4.199482 2.862651 2.931980 23 C 1.698857 8.459154 6.630115 4.441337 4.329218 24 C 2.559995 8.599988 6.090337 4.894455 4.816776 25 C 3.992768 9.829011 7.084133 6.351100 6.248561 26 C 4.691204 10.936844 8.436148 7.307483 7.184158 27 C 6.068100 12.110182 9.444802 8.644329 8.510225 28 C 6.769523 12.292564 9.297537 9.128875 9.000819 29 C 6.311096 11.324173 8.091947 8.388436 8.279383 30 C 5.000906 10.063674 6.895755 7.004724 6.910782 31 C 8.193992 13.601929 10.537858 10.552815 10.416845 32 H 8.284428 5.353537 5.290421 5.585781 6.098641 33 H 5.027185 5.696053 5.536489 2.698841 3.398650 34 H 4.776497 2.556515 4.528576 2.419283 2.033330 35 H 8.092295 2.607438 4.543236 6.098781 5.821309 36 H 3.764245 6.132701 2.218155 3.373979 3.614482 37 H 2.434098 9.225120 7.698403 5.217394 5.062177 38 H 4.405071 10.994598 8.820971 7.156460 7.032927 39 H 6.760545 12.986928 10.471709 9.434811 9.291752 40 H 7.144514 11.661013 8.222272 9.016418 8.914241 41 H 4.942461 9.359405 5.952306 6.561459 6.491550 42 H 4.925479 6.186935 2.352247 3.299817 4.056236 43 H 3.928246 6.636950 3.917944 2.510156 3.451029 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350166 0.000000 9 N 7.989952 6.908653 6.041994 0.000000 10 N 15.564142 14.331630 13.548395 7.599203 0.000000 11 C 1.359122 1.319469 2.076603 7.972943 15.488275 12 C 1.316175 2.208873 1.349724 6.806059 14.351436 13 C 3.587343 2.420245 1.436513 4.698314 12.139689 14 C 4.285369 3.357374 2.465830 3.774280 11.363009 15 C 4.308381 3.199178 2.873820 4.655438 12.058142 16 C 4.167113 3.694101 3.431137 5.605152 12.936712 17 C 4.786546 4.266253 4.391640 6.670257 13.757187 18 C 5.518197 4.482629 4.895889 6.912817 13.729715 19 C 5.553567 4.022140 4.459690 6.164686 12.930542 20 C 5.005288 3.357343 3.495935 5.052011 12.108631 21 C 5.725422 4.565742 3.765169 2.380439 9.923503 22 C 6.721703 5.818923 4.860138 1.336145 8.894509 23 C 8.486137 7.978597 6.848168 2.306168 7.768277 24 C 8.871032 8.009203 7.023226 1.344810 6.859440 25 C 10.292145 9.309685 8.383576 2.435544 5.389161 26 C 11.300522 10.475913 9.466929 3.715351 4.829730 27 C 12.617228 11.693138 10.732950 4.854759 3.506982 28 C 13.016322 11.875361 11.037075 5.056978 2.591447 29 C 12.156267 10.863890 10.127126 4.208989 3.511952 30 C 10.786086 9.546074 8.777671 2.825138 4.833686 31 C 14.420015 13.223934 12.418419 6.454657 1.161565 32 H 2.150188 2.097237 3.118430 8.904835 16.377687 33 H 2.148415 3.234318 2.135132 6.614143 14.074960 34 H 3.965805 4.060380 3.542964 5.810947 13.174606 35 H 6.339987 5.384495 5.908072 7.829054 14.390043 36 H 6.227698 4.714205 4.177203 2.554798 9.711086 37 H 9.220528 8.886811 7.702674 3.342534 7.706803 38 H 11.152823 10.535023 9.435097 4.072939 5.630585 39 H 13.423997 12.600213 11.590367 5.820154 3.483685 40 H 12.648361 11.208344 10.580913 4.847916 3.491967 41 H 10.175466 8.794312 8.133345 2.454821 5.656683 42 H 4.205042 2.482983 2.047166 4.791889 11.996965 43 H 4.005140 3.234797 2.081820 4.622906 11.903642 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518530 0.000000 14 C 4.265637 3.225084 1.545055 0.000000 15 C 4.012033 3.639190 2.540351 1.568903 0.000000 16 C 4.080333 3.738157 3.540082 2.565902 1.397129 17 C 4.487469 4.691900 4.678736 3.841856 2.404752 18 C 4.887688 5.480330 5.074209 4.372208 2.803814 19 C 4.762752 5.343980 4.385097 3.827136 2.379243 20 C 4.335637 4.519644 3.137085 2.580932 1.394679 21 C 5.617635 4.628316 2.511737 1.471999 2.435971 22 C 6.798679 5.527586 3.591047 2.567065 3.628697 23 C 8.826696 7.222115 5.662555 4.741875 5.865593 24 C 9.004074 7.633122 5.708516 4.792411 5.776104 25 C 10.361137 9.059196 7.026070 6.156029 7.044164 26 C 11.478313 10.034511 8.133660 7.294674 8.266475 27 C 12.739050 11.357243 9.370377 8.550596 9.455949 28 C 12.995291 11.794985 9.642257 8.831084 9.595475 29 C 12.024157 10.982209 8.731530 7.920705 8.569107 30 C 10.683291 9.610292 7.392528 6.548905 7.240392 31 C 14.366240 13.203708 11.014626 10.224206 10.946644 32 H 1.081172 3.127657 4.440157 5.217649 4.754397 33 H 3.145669 1.080344 2.850492 3.337378 4.046433 34 H 4.234288 3.479152 3.754447 2.783108 2.174322 35 H 5.670594 6.436261 6.148812 5.454208 3.885401 36 H 5.888962 5.237883 2.927451 2.192306 2.677605 37 H 9.667103 7.953146 6.577867 5.690429 6.827441 38 H 11.456876 9.868758 8.162235 7.342845 8.415641 39 H 13.613749 12.147488 10.246039 9.442319 10.397043 40 H 12.408552 11.520913 9.192524 8.412681 8.930747 41 H 9.965390 9.055636 6.762938 5.927711 6.484897 42 H 3.734800 3.338701 1.088618 2.172393 2.827672 43 H 4.120757 2.794213 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387339 0.000000 18 C 2.429863 1.399637 0.000000 19 C 2.743263 2.359335 1.369402 0.000000 20 C 2.406413 2.757240 2.406245 1.361506 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993183 22 C 4.521690 5.710565 6.129112 5.485836 4.294651 23 C 6.475362 7.685822 8.281867 7.797480 6.674726 24 C 6.579958 7.689933 8.056961 7.409865 6.314185 25 C 7.882114 8.906468 9.152390 8.446101 7.419915 26 C 9.025116 10.089068 10.425187 9.777845 8.739999 27 C 10.244967 11.247792 11.492752 10.804000 9.818130 28 C 10.463889 11.363470 11.439531 10.668647 9.762713 29 C 9.500986 10.332976 10.296907 9.465907 8.603789 30 C 8.174965 9.062870 9.096312 8.282742 7.356506 31 C 11.821799 12.674344 12.688453 11.899605 11.043115 32 H 4.723421 4.842828 5.076641 5.041296 4.870569 33 H 4.077120 5.181959 6.123515 6.035332 5.124444 34 H 1.083196 2.127609 3.396160 3.824299 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402509 36 H 3.965083 4.898676 4.889533 3.911513 2.687452 37 H 7.331340 8.545574 9.220040 8.806232 7.702547 38 H 9.085344 10.218858 10.690960 10.122727 9.043339 39 H 11.140547 12.169700 12.473278 11.820602 10.822002 40 H 9.902433 10.634080 10.457989 9.572498 8.800912 41 H 7.482591 8.299052 8.221395 7.345218 6.459887 42 H 4.035058 4.991480 5.087876 4.156376 2.913782 43 H 4.399950 5.632272 6.120931 5.447611 4.164666 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807826 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807895 3.602762 2.546482 1.470549 0.000000 26 C 6.028360 4.733051 3.023157 2.508695 1.400442 27 C 7.222533 5.987070 4.405808 3.777354 2.421372 28 C 7.414372 6.328843 5.215713 4.268021 2.797719 29 C 6.464306 5.538176 4.959328 3.755396 2.420589 30 C 5.100391 4.154076 3.782473 2.476784 1.400937 31 C 8.792663 7.742227 6.620590 5.697882 4.227600 32 H 6.532491 7.764915 9.852325 9.980963 11.315435 33 H 4.652022 5.305641 6.690175 7.276085 8.726482 34 H 3.888767 4.625320 6.287275 6.620003 7.989224 35 H 6.041580 7.115581 9.217663 8.958963 9.992446 36 H 1.084446 2.090031 4.470192 3.875742 4.923072 37 H 4.855130 3.499180 1.081234 2.228359 2.933939 38 H 6.212474 4.850114 2.722134 2.744237 2.163841 39 H 8.161046 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178478 5.904136 4.624626 3.405593 41 H 4.460485 3.753362 4.047265 2.660277 2.144580 42 H 2.703931 3.902397 6.118723 5.926255 7.117342 43 H 2.812202 3.537700 5.275180 5.454051 6.772630 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786735 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466547 13.708425 13.911605 12.894251 11.569641 33 H 9.589714 10.943051 11.497976 10.794057 9.420533 34 H 9.020677 10.297118 10.655618 9.803966 8.456211 35 H 11.265802 12.286637 12.175119 11.011368 9.865969 36 H 6.248709 7.315610 7.303411 6.208768 4.913963 37 H 2.893554 4.224391 5.266705 5.294140 4.303208 38 H 1.085315 2.131302 3.387322 3.871897 3.404120 39 H 2.149395 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399826 2.150304 1.084441 42 H 8.303796 9.454684 9.581135 8.575346 7.292072 43 H 7.761918 9.018227 9.399407 8.603854 7.279088 31 32 33 34 35 31 C 0.000000 32 H 15.266844 0.000000 33 H 12.919087 4.160670 0.000000 34 H 12.041577 4.959572 3.574888 0.000000 35 H 13.380099 5.697031 7.099726 4.270498 0.000000 36 H 8.618323 6.704865 5.434031 4.524812 5.861154 37 H 6.599182 10.709328 7.316450 7.035843 10.140449 38 H 4.580368 12.479034 9.318950 8.952978 11.564717 39 H 2.668598 14.603969 11.668083 11.126395 13.271467 40 H 2.672792 13.224978 11.420390 10.305983 11.110029 41 H 4.601203 10.803956 8.975914 7.876367 8.973862 42 H 10.903779 4.575105 3.840093 4.483983 6.123729 43 H 10.775869 5.148553 2.790801 4.422508 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548882 0.000000 38 H 6.603778 2.233780 0.000000 39 H 8.318110 4.675261 2.457549 0.000000 40 H 6.531524 6.317719 4.956685 4.298410 0.000000 41 H 4.100007 4.777816 4.294912 4.957481 2.486793 42 H 2.699555 7.096696 8.458603 10.379821 8.925190 43 H 3.376295 6.107635 7.696528 9.830175 9.149668 41 42 43 41 H 0.000000 42 H 6.565102 0.000000 43 H 6.777241 1.787582 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332757 0.0580738 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6691802556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6386948376 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= 0.000004 -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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 0.000000150 0.000000040 2 9 0.000000077 -0.000000125 0.000000041 3 9 -0.000000067 0.000000164 -0.000000022 4 8 0.000000335 0.000000281 -0.000000077 5 1 0.000000050 -0.000000011 -0.000000048 6 7 0.000000148 0.000000104 -0.000000208 7 7 0.000000073 0.000000745 -0.000000322 8 7 0.000000010 -0.000000176 -0.000000017 9 7 -0.000000062 -0.000000100 0.000000181 10 7 -0.000000442 -0.000000159 0.000000331 11 6 -0.000000062 0.000000661 0.000000062 12 6 0.000000204 -0.000000011 0.000000099 13 6 -0.000000480 0.000000257 0.000000604 14 6 0.000000387 -0.000000030 -0.000000356 15 6 -0.000000220 -0.000000518 0.000000240 16 6 0.000000015 -0.000000133 0.000000138 17 6 0.000000016 0.000000081 -0.000000127 18 6 -0.000000084 -0.000000257 -0.000000134 19 6 -0.000000126 -0.000000054 0.000000328 20 6 -0.000000603 0.000000514 -0.000000444 21 6 -0.000000066 0.000000238 -0.000000049 22 6 -0.000000035 -0.000000431 0.000000086 23 6 0.000000131 -0.000000035 -0.000000078 24 6 0.000000011 0.000000281 0.000000191 25 6 0.000000208 -0.000000631 -0.000000304 26 6 0.000000088 0.000000054 -0.000000042 27 6 0.000000002 0.000000113 -0.000000118 28 6 -0.000000185 -0.000000548 0.000000150 29 6 -0.000000138 -0.000000207 0.000000034 30 6 -0.000000210 -0.000000172 0.000000337 31 6 0.000000376 -0.000000455 -0.000000458 32 1 -0.000000028 0.000000306 0.000000028 33 1 0.000000224 0.000000356 -0.000000022 34 1 0.000000218 -0.000000076 -0.000000000 35 1 -0.000000173 -0.000000131 0.000000146 36 1 -0.000000119 0.000000080 0.000000036 37 1 0.000000289 -0.000000161 -0.000000026 38 1 0.000000225 -0.000000137 -0.000000088 39 1 0.000000086 -0.000000151 0.000000011 40 1 -0.000000287 -0.000000123 0.000000105 41 1 -0.000000125 -0.000000111 -0.000000199 42 1 -0.000000043 0.000000384 -0.000000041 43 1 0.000000175 0.000000175 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000745 RMS 0.000000242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000114 Search for a local minimum. Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.09D-11 DEPred=-1.92D-12 R= 1.61D+01 Trust test= 1.61D+01 RLast= 2.41D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00603 0.00941 0.01148 0.01190 0.01233 Eigenvalues --- 0.01487 0.01567 0.01584 0.01644 0.01745 Eigenvalues --- 0.01823 0.01860 0.02009 0.02037 0.02092 Eigenvalues --- 0.02126 0.02131 0.02148 0.02151 0.02164 Eigenvalues --- 0.02184 0.02209 0.02213 0.02218 0.02227 Eigenvalues --- 0.02264 0.02279 0.02306 0.02359 0.02461 Eigenvalues --- 0.02476 0.02533 0.02556 0.03125 0.03463 Eigenvalues --- 0.04599 0.05287 0.05636 0.06520 0.07132 Eigenvalues --- 0.08461 0.09215 0.12663 0.13169 0.15083 Eigenvalues --- 0.15965 0.15982 0.15993 0.16000 0.16001 Eigenvalues --- 0.16008 0.16025 0.16037 0.16072 0.16244 Eigenvalues --- 0.17247 0.19217 0.21196 0.22155 0.22455 Eigenvalues --- 0.23206 0.23482 0.23538 0.23580 0.23776 Eigenvalues --- 0.23966 0.24029 0.24402 0.24774 0.24956 Eigenvalues --- 0.24987 0.25115 0.25152 0.25295 0.25963 Eigenvalues --- 0.26840 0.28026 0.28525 0.30429 0.32022 Eigenvalues --- 0.33451 0.34484 0.35132 0.35227 0.35395 Eigenvalues --- 0.35435 0.35476 0.35547 0.35602 0.35687 Eigenvalues --- 0.35761 0.35879 0.35975 0.36660 0.37874 Eigenvalues --- 0.39112 0.41163 0.41775 0.42528 0.43385 Eigenvalues --- 0.43967 0.44487 0.45253 0.45289 0.45575 Eigenvalues --- 0.46483 0.46814 0.47245 0.47470 0.48034 Eigenvalues --- 0.50162 0.50804 0.52222 0.53993 0.54187 Eigenvalues --- 0.54253 0.55647 0.56720 0.57694 0.58713 Eigenvalues --- 0.61663 1.26265 2.10566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.03090408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.03348984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 0.00000 0.00000 0.00000 0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 -0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78167 0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 -0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 -0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 -0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 0.00000 0.00000 0.00000 0.00000 2.63284 R34 2.04324 0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77894 -0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 -0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55267 0.00000 0.00000 0.00000 0.00000 1.55267 A2 1.89068 -0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 0.00000 0.00000 0.00000 2.25723 A8 1.96059 0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 0.00000 -0.00000 -0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A18 1.91874 0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 -0.00000 0.00000 0.00000 0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 0.00000 0.00000 0.00000 0.00000 1.95606 A24 1.90816 0.00000 0.00000 0.00000 0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A27 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A28 2.11203 0.00000 0.00000 0.00000 0.00000 2.11203 A29 2.07823 -0.00000 0.00000 -0.00000 -0.00000 2.07823 A30 2.08485 -0.00000 0.00000 -0.00000 -0.00000 2.08485 A31 2.12871 -0.00000 0.00000 -0.00000 -0.00000 2.12871 A32 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A33 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A34 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A35 2.11798 0.00000 0.00000 0.00000 0.00000 2.11798 A36 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A38 2.15974 -0.00000 0.00000 -0.00000 -0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A41 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A43 2.22977 0.00000 0.00000 0.00000 0.00000 2.22977 A44 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 A45 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A46 1.96458 -0.00000 0.00000 0.00000 0.00000 1.96458 A47 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A48 2.12746 -0.00000 0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 -0.00000 0.00000 -0.00000 -0.00000 1.94409 A50 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23424 A52 2.00275 -0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 -0.00000 0.00000 0.00000 0.00000 2.08951 A54 2.19081 0.00000 0.00000 -0.00000 -0.00000 2.19081 A55 2.12563 0.00000 0.00000 0.00000 0.00000 2.12563 A56 2.08021 -0.00000 0.00000 -0.00000 -0.00000 2.08021 A57 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A58 2.10738 0.00000 0.00000 0.00000 0.00000 2.10739 A59 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A63 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A64 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A65 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A67 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A68 2.08838 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A69 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A70 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A71 2.07225 -0.00000 0.00000 -0.00000 -0.00000 2.07225 A72 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A73 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 A74 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D2 3.08816 -0.00000 0.00000 -0.00000 -0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12104 0.00000 0.00000 0.00000 0.00000 3.12104 D5 -2.90163 -0.00000 0.00000 0.00000 0.00000 -2.90163 D6 -0.83804 0.00000 0.00000 0.00000 0.00000 -0.83803 D7 1.23950 0.00000 0.00000 0.00000 0.00000 1.23950 D8 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D9 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D10 -0.01052 0.00000 0.00000 0.00000 0.00000 -0.01052 D11 3.12560 -0.00000 0.00000 -0.00000 -0.00000 3.12560 D12 -0.01133 0.00000 0.00000 0.00000 0.00000 -0.01133 D13 -3.04750 0.00000 0.00000 0.00000 0.00000 -3.04750 D14 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D15 -3.13029 -0.00000 0.00000 0.00000 0.00000 -3.13029 D16 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D17 -3.12189 -0.00000 0.00000 0.00000 0.00000 -3.12189 D18 3.03868 -0.00000 0.00000 -0.00000 -0.00000 3.03868 D19 -0.09774 -0.00000 0.00000 -0.00000 -0.00000 -0.09774 D20 1.75718 0.00000 0.00000 0.00000 0.00000 1.75718 D21 -0.34777 0.00000 0.00000 0.00000 0.00000 -0.34777 D22 -2.43808 0.00000 0.00000 0.00000 0.00000 -2.43808 D23 -1.25607 -0.00000 0.00000 0.00000 0.00000 -1.25606 D24 2.92217 -0.00000 0.00000 0.00000 0.00000 2.92218 D25 0.83186 0.00000 0.00000 0.00000 0.00000 0.83186 D26 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D27 -3.08291 0.00000 0.00000 0.00000 0.00000 -3.08291 D28 -0.01444 -0.00000 0.00000 -0.00000 -0.00000 -0.01445 D29 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D30 1.17870 0.00000 0.00000 0.00000 0.00000 1.17871 D31 -0.90772 0.00000 0.00000 0.00000 0.00000 -0.90771 D32 -2.96939 0.00000 0.00000 0.00000 0.00000 -2.96939 D33 -3.02428 -0.00000 0.00000 0.00000 0.00000 -3.02427 D34 1.17249 0.00000 0.00000 0.00000 0.00000 1.17249 D35 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88919 D36 -0.93108 0.00000 0.00000 0.00000 0.00000 -0.93108 D37 -3.01750 0.00000 0.00000 0.00000 0.00000 -3.01750 D38 1.20401 0.00000 0.00000 0.00000 0.00000 1.20401 D39 -0.08726 -0.00000 0.00000 -0.00000 -0.00000 -0.08726 D40 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D41 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 D42 -1.11099 0.00000 0.00000 0.00000 0.00000 -1.11099 D43 -2.22285 -0.00000 0.00000 -0.00000 -0.00000 -2.22285 D44 1.01794 -0.00000 0.00000 0.00000 0.00000 1.01794 D45 0.11707 0.00000 0.00000 0.00000 0.00000 0.11707 D46 -3.00841 -0.00000 0.00000 -0.00000 -0.00000 -3.00841 D47 -1.94806 0.00000 0.00000 0.00000 0.00000 -1.94805 D48 1.20966 0.00000 0.00000 -0.00000 -0.00000 1.20966 D49 2.24388 -0.00000 0.00000 0.00000 0.00000 2.24388 D50 -0.88159 -0.00000 0.00000 -0.00000 -0.00000 -0.88159 D51 -3.07176 0.00000 0.00000 0.00000 0.00000 -3.07176 D52 -0.02101 0.00000 0.00000 0.00000 0.00000 -0.02101 D53 -0.02744 0.00000 0.00000 -0.00000 -0.00000 -0.02744 D54 3.02331 -0.00000 0.00000 -0.00000 -0.00000 3.02331 D55 0.04433 0.00000 0.00000 0.00000 0.00000 0.04433 D56 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D57 -2.99865 0.00000 0.00000 0.00000 0.00000 -2.99864 D58 0.08551 0.00000 0.00000 0.00000 0.00000 0.08551 D59 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D60 -0.06820 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D61 0.08955 0.00000 0.00000 0.00000 0.00000 0.08955 D62 -3.12221 0.00000 0.00000 0.00000 0.00000 -3.12221 D63 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11021 D64 0.11025 0.00000 0.00000 0.00000 0.00000 0.11025 D65 0.10230 0.00000 0.00000 0.00000 0.00000 0.10230 D66 -2.96043 0.00000 0.00000 0.00000 0.00000 -2.96042 D67 -0.04281 0.00000 0.00000 0.00000 0.00000 -0.04281 D68 3.01600 -0.00000 0.00000 -0.00000 -0.00000 3.01600 D69 3.03205 -0.00000 0.00000 -0.00001 -0.00001 3.03204 D70 -0.05047 -0.00000 0.00000 -0.00000 -0.00000 -0.05047 D71 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D72 -3.11430 -0.00000 0.00000 -0.00001 -0.00001 -3.11430 D73 -3.07531 -0.00000 0.00000 -0.00000 -0.00000 -3.07531 D74 0.01149 -0.00000 0.00000 -0.00000 -0.00000 0.01149 D75 0.01199 0.00000 0.00000 0.00000 0.00000 0.01199 D76 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D77 -3.11239 -0.00000 0.00000 -0.00000 -0.00000 -3.11239 D78 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D79 -3.01211 0.00000 0.00000 0.00000 0.00000 -3.01211 D80 0.12828 0.00000 0.00000 0.00000 0.00000 0.12828 D81 0.14653 -0.00000 0.00000 -0.00000 -0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 -0.00000 -0.00000 -2.99626 D83 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 -0.00000 0.00000 -0.00000 -0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 0.00000 0.00000 0.00000 0.00000 -3.12231 D87 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D94 -0.01034 -0.00000 0.00000 -0.00000 -0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00145 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.508339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254425 5.336983 7.766106 2 9 0 -0.158505 7.321279 1.373380 3 9 0 2.947465 10.156900 4.831779 4 8 0 2.765409 5.918190 5.082476 5 1 0 1.816859 5.736933 5.073935 6 7 0 4.930271 6.200296 1.540902 7 7 0 4.815977 8.229973 2.537924 8 7 0 4.713543 7.242189 3.452659 9 7 0 1.895311 7.706420 8.776918 10 7 0 -0.177711 9.180630 15.937725 11 6 0 4.947300 7.553264 1.412838 12 6 0 4.773141 6.042003 2.838042 13 6 0 4.437365 7.547573 4.828899 14 6 0 2.949585 7.314136 5.174168 15 6 0 2.050410 8.076326 4.138791 16 6 0 1.292361 7.351740 3.215585 17 6 0 0.564237 8.029915 2.248825 18 6 0 0.507655 9.428242 2.227350 19 6 0 1.300154 10.093476 3.124384 20 6 0 2.083319 9.467495 4.045523 21 6 0 2.586569 7.833936 6.502629 22 6 0 2.235095 7.108739 7.631227 23 6 0 1.799012 5.486960 9.395897 24 6 0 1.660991 6.823599 9.763951 25 6 0 1.273245 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794563 6.919730 13.439337 28 6 0 0.521402 8.282971 13.609411 29 6 0 0.629855 9.156864 12.519968 30 6 0 1.003167 8.669692 11.278435 31 6 0 0.135822 8.779312 14.893755 32 1 0 5.065649 8.055798 0.462898 33 1 0 4.693117 5.108533 3.375976 34 1 0 1.317943 6.269567 3.176092 35 1 0 -0.202937 9.921158 1.566756 36 1 0 2.573928 8.910973 6.628542 37 1 0 1.638676 4.608484 10.005520 38 1 0 1.388667 5.385049 12.084995 39 1 0 0.716084 6.246415 14.286183 40 1 0 0.419321 10.212427 12.655537 41 1 0 1.091555 9.336076 10.427475 42 1 0 4.696638 8.592299 4.991427 43 1 0 5.037625 6.907412 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115238 0.000000 3 F 5.685260 5.445027 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756666 4.484008 4.568699 0.965751 0.000000 6 N 6.830712 5.213474 5.515079 4.160404 4.731846 7 N 6.501141 5.189157 3.530744 4.002988 4.652022 8 N 5.318167 5.297783 3.676484 2.864350 3.644874 9 N 2.600950 7.692781 4.761933 4.195682 4.194892 10 N 9.352234 14.682565 11.578509 11.710760 11.569758 11 C 7.247586 5.111225 4.739980 4.571692 5.148044 12 C 5.579140 5.301218 4.923460 3.013934 3.719124 13 C 4.275409 5.754463 3.004729 2.348324 3.194606 14 C 3.333245 4.909813 2.863309 1.411026 1.944397 15 C 4.550059 3.618963 2.369330 2.461568 2.530178 16 C 5.068733 2.345136 3.635983 2.776728 2.517173 17 C 6.367810 1.338254 4.107979 4.163426 3.848126 18 C 7.104043 2.369035 3.642343 5.056646 4.841779 19 C 6.714197 3.588701 2.373363 4.838813 4.800750 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703369 4.199484 2.862651 2.931982 23 C 1.698857 8.459160 6.630118 4.441338 4.329222 24 C 2.559995 8.599996 6.090339 4.894457 4.816781 25 C 3.992767 9.829024 7.084135 6.351102 6.248567 26 C 4.691204 10.936857 8.436149 7.307484 7.184164 27 C 6.068100 12.110198 9.444803 8.644330 8.510232 28 C 6.769522 12.292583 9.297539 9.128876 9.000826 29 C 6.311095 11.324191 8.091949 8.388438 8.279391 30 C 5.000906 10.063689 6.895757 7.004725 6.910788 31 C 8.193991 13.601950 10.537858 10.552817 10.416853 32 H 8.284430 5.353530 5.290411 5.585783 6.098642 33 H 5.027191 5.696041 5.536485 2.698841 3.398649 34 H 4.776499 2.556515 4.528575 2.419282 2.033328 35 H 8.092294 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218157 3.373979 3.614482 37 H 2.434098 9.225127 7.698405 5.217396 5.062181 38 H 4.405071 10.994609 8.820973 7.156461 7.032932 39 H 6.760545 12.986945 10.471710 9.434813 9.291760 40 H 7.144515 11.661033 8.222274 9.016421 8.914249 41 H 4.942459 9.359418 5.952308 6.561460 6.491555 42 H 4.925478 6.186935 2.352248 3.299817 4.056235 43 H 3.928246 6.636947 3.917945 2.510155 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908650 6.041993 0.000000 10 N 15.564138 14.331621 13.548387 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972941 15.488267 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436513 4.698311 12.139679 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308377 3.199178 2.873819 4.655439 12.058145 16 C 4.167106 3.694101 3.431135 5.605156 12.936723 17 C 4.786535 4.266250 4.391636 6.670263 13.757202 18 C 5.518186 4.482626 4.895886 6.912822 13.729728 19 C 5.553559 4.022137 4.459688 6.164689 12.930549 20 C 5.005282 3.357340 3.495933 5.052013 12.108634 21 C 5.725421 4.565741 3.765169 2.380439 9.923501 22 C 6.721704 5.818922 4.860138 1.336145 8.894508 23 C 8.486141 7.978596 6.848168 2.306168 7.768278 24 C 8.871033 8.009200 7.023225 1.344810 6.859440 25 C 10.292144 9.309680 8.383573 2.435543 5.389161 26 C 11.300522 10.475908 9.466925 3.715350 4.829731 27 C 12.617227 11.693131 10.732945 4.854758 3.506983 28 C 13.016320 11.875353 11.037069 5.056978 2.591447 29 C 12.156264 10.863883 10.127121 4.208989 3.511950 30 C 10.786085 9.546068 8.777667 2.825137 4.833685 31 C 14.420012 13.223925 12.418412 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904833 16.377678 33 H 2.148415 3.234319 2.135132 6.614145 14.074959 34 H 3.965799 4.060380 3.542962 5.810951 13.174618 35 H 6.339977 5.384493 5.908069 7.829058 14.390058 36 H 6.227696 4.714202 4.177202 2.554797 9.711083 37 H 9.220532 8.886811 7.702674 3.342534 7.706805 38 H 11.152824 10.535019 9.435094 4.072938 5.630587 39 H 13.423997 12.600207 11.590362 5.820154 3.483687 40 H 12.648358 11.208336 10.580908 4.847916 3.491964 41 H 10.175463 8.794305 8.133340 2.454820 5.656683 42 H 4.205042 2.482982 2.047166 4.791885 11.996952 43 H 4.005141 3.234798 2.081820 4.622904 11.903631 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225084 1.545054 0.000000 15 C 4.012030 3.639187 2.540351 1.568903 0.000000 16 C 4.080330 3.738151 3.540082 2.565901 1.397129 17 C 4.487462 4.691891 4.678734 3.841855 2.404752 18 C 4.887680 5.480322 5.074209 4.372208 2.803815 19 C 4.762745 5.343974 4.385098 3.827136 2.379243 20 C 4.335631 4.519640 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527588 3.591046 2.567065 3.628698 23 C 8.826697 7.222118 5.662553 4.741876 5.865594 24 C 9.004073 7.633124 5.708513 4.792411 5.776106 25 C 10.361134 9.059196 7.026065 6.156029 7.044166 26 C 11.478310 10.034510 8.133654 7.294674 8.266478 27 C 12.739045 11.357242 9.370370 8.550596 9.455952 28 C 12.995286 11.794983 9.642249 8.831084 9.595479 29 C 12.024151 10.982207 8.731522 7.920705 8.569111 30 C 10.683287 9.610291 7.392522 6.548905 7.240396 31 C 14.366233 13.203705 11.014617 10.224206 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850493 3.337377 4.046429 34 H 4.234286 3.479145 3.754446 2.783107 2.174322 35 H 5.670587 6.436254 6.148812 5.454207 3.885401 36 H 5.888959 5.237883 2.927451 2.192307 2.677605 37 H 9.667105 7.953149 6.577865 5.690430 6.827442 38 H 11.456874 9.868758 8.162230 7.342845 8.415643 39 H 13.613746 12.147487 10.246032 9.442319 10.397047 40 H 12.408546 11.520911 9.192517 8.412681 8.930752 41 H 9.965384 9.055633 6.762931 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827674 43 H 4.120758 2.794214 1.093720 2.149393 3.477518 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369401 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993183 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475365 7.685826 8.281871 7.797482 6.674728 24 C 6.579963 7.689940 8.056966 7.409868 6.314188 25 C 7.882120 8.906478 9.152399 8.446106 7.419918 26 C 9.025123 10.089079 10.425196 9.777851 8.740002 27 C 10.244976 11.247805 11.492763 10.804006 9.818133 28 C 10.463899 11.363485 11.439544 10.668654 9.762717 29 C 9.500996 10.332990 10.296920 9.465915 8.603794 30 C 8.174973 9.062882 9.096323 8.282748 7.356510 31 C 11.821810 12.674359 12.688467 11.899613 11.043119 32 H 4.723419 4.842822 5.076633 5.041289 4.870563 33 H 4.077113 5.181949 6.123506 6.035326 5.124441 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898677 4.889534 3.911514 2.687453 37 H 7.331343 8.545579 9.220044 8.806235 7.702549 38 H 9.085350 10.218867 10.690967 10.122731 9.043341 39 H 11.140556 12.169713 12.473289 11.820608 10.822006 40 H 9.902444 10.634096 10.458003 9.572507 8.800918 41 H 7.482598 8.299062 8.221404 7.345224 6.459890 42 H 4.035059 4.991481 5.087878 4.156379 2.913785 43 H 4.399949 5.632271 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222533 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268021 2.797719 29 C 6.464305 5.538176 4.959328 3.755396 2.420589 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792662 7.742227 6.620591 5.697881 4.227600 32 H 6.532489 7.764915 9.852326 9.980961 11.315431 33 H 4.652024 5.305644 6.690180 7.276088 8.726484 34 H 3.888767 4.625323 6.287279 6.620009 7.989232 35 H 6.041580 7.115582 9.217666 8.958968 9.992454 36 H 1.084446 2.090031 4.470192 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212474 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703930 3.902395 6.118720 5.926250 7.117335 43 H 2.812203 3.537699 5.275178 5.454048 6.772624 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466544 13.708421 13.911599 12.894245 11.569636 33 H 9.589716 10.943052 11.497976 10.794057 9.420534 34 H 9.020685 10.297128 10.655629 9.803977 8.456220 35 H 11.265811 12.286649 12.175133 11.011382 9.865981 36 H 6.248707 7.315608 7.303409 6.208767 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303208 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084441 42 H 8.303788 9.454674 9.581124 8.575336 7.292064 43 H 7.761910 9.018218 9.399397 8.603846 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266837 0.000000 33 H 12.919086 4.160670 0.000000 34 H 12.041589 4.959571 3.574878 0.000000 35 H 13.380115 5.697023 7.099718 4.270498 0.000000 36 H 8.618321 6.704861 5.434031 4.524813 5.861155 37 H 6.599184 10.709330 7.316455 7.035848 10.140453 38 H 4.580369 12.479032 9.318952 8.952984 11.564724 39 H 2.668597 14.603965 11.668084 11.126406 13.271479 40 H 2.672791 13.224971 11.420390 10.305995 11.110045 41 H 4.601203 10.803950 8.975913 7.876375 8.973872 42 H 10.903767 4.575104 3.840094 4.483983 6.123730 43 H 10.775858 5.148554 2.790803 4.422505 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317720 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486794 42 H 2.699555 7.096692 8.458595 10.379811 8.925180 43 H 3.376297 6.107632 7.696521 9.830166 9.149660 41 42 43 41 H 0.000000 42 H 6.565093 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332763 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6692701833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6387847540 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= -0.000004 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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 0.000000038 0.000000073 2 9 0.000000024 -0.000000172 -0.000000021 3 9 -0.000000191 0.000000136 0.000000074 4 8 0.000000176 0.000000112 -0.000000013 5 1 0.000000156 -0.000000015 -0.000000031 6 7 0.000000136 0.000000300 -0.000000037 7 7 -0.000000035 0.000000408 -0.000000044 8 7 0.000000033 0.000000233 0.000000037 9 7 -0.000000030 -0.000000102 0.000000081 10 7 -0.000000181 -0.000000320 0.000000069 11 6 0.000000001 0.000000326 -0.000000003 12 6 0.000000161 0.000000198 -0.000000038 13 6 -0.000000082 0.000000221 0.000000109 14 6 0.000000061 0.000000074 -0.000000047 15 6 -0.000000008 -0.000000103 0.000000072 16 6 0.000000041 -0.000000069 0.000000011 17 6 -0.000000069 -0.000000119 -0.000000021 18 6 -0.000000204 -0.000000200 -0.000000053 19 6 -0.000000212 0.000000190 0.000000066 20 6 -0.000000180 0.000000002 -0.000000013 21 6 -0.000000027 0.000000048 0.000000012 22 6 0.000000046 -0.000000079 0.000000006 23 6 0.000000192 -0.000000007 -0.000000063 24 6 0.000000065 -0.000000068 -0.000000014 25 6 0.000000054 -0.000000248 -0.000000025 26 6 0.000000107 -0.000000104 -0.000000060 27 6 0.000000061 -0.000000187 -0.000000055 28 6 -0.000000072 -0.000000328 0.000000043 29 6 -0.000000156 -0.000000181 0.000000028 30 6 -0.000000101 -0.000000204 0.000000006 31 6 -0.000000103 -0.000000243 -0.000000054 32 1 -0.000000037 0.000000343 0.000000014 33 1 0.000000235 0.000000289 -0.000000023 34 1 0.000000135 -0.000000043 -0.000000015 35 1 -0.000000230 -0.000000131 0.000000005 36 1 -0.000000120 0.000000058 0.000000014 37 1 0.000000288 -0.000000020 -0.000000080 38 1 0.000000191 -0.000000082 -0.000000023 39 1 0.000000110 -0.000000196 -0.000000022 40 1 -0.000000264 -0.000000191 0.000000038 41 1 -0.000000164 -0.000000124 -0.000000002 42 1 -0.000000077 0.000000295 0.000000007 43 1 0.000000084 0.000000268 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000408 RMS 0.000000141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000030 Search for a local minimum. Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 13 14 DE= 1.32D-11 DEPred=-8.51D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00579 0.00991 0.01152 0.01192 0.01236 Eigenvalues --- 0.01506 0.01571 0.01591 0.01640 0.01745 Eigenvalues --- 0.01825 0.01863 0.02015 0.02041 0.02095 Eigenvalues --- 0.02127 0.02134 0.02148 0.02150 0.02182 Eigenvalues --- 0.02187 0.02210 0.02214 0.02218 0.02244 Eigenvalues --- 0.02267 0.02286 0.02312 0.02383 0.02463 Eigenvalues --- 0.02477 0.02541 0.02557 0.03281 0.03798 Eigenvalues --- 0.04607 0.05548 0.06084 0.06637 0.07419 Eigenvalues --- 0.08510 0.09258 0.12416 0.12815 0.15543 Eigenvalues --- 0.15972 0.15977 0.15997 0.16000 0.16001 Eigenvalues --- 0.16006 0.16021 0.16037 0.16095 0.16251 Eigenvalues --- 0.17208 0.19164 0.21687 0.22101 0.22564 Eigenvalues --- 0.23182 0.23494 0.23559 0.23588 0.23803 Eigenvalues --- 0.23999 0.24037 0.24395 0.24928 0.24988 Eigenvalues --- 0.24996 0.25121 0.25143 0.25265 0.26031 Eigenvalues --- 0.26983 0.28010 0.28131 0.30469 0.33631 Eigenvalues --- 0.34469 0.35056 0.35112 0.35258 0.35414 Eigenvalues --- 0.35427 0.35507 0.35520 0.35635 0.35683 Eigenvalues --- 0.35856 0.35923 0.36302 0.36821 0.38136 Eigenvalues --- 0.40040 0.41319 0.41913 0.43126 0.43833 Eigenvalues --- 0.44032 0.44633 0.45365 0.45657 0.45781 Eigenvalues --- 0.46518 0.46877 0.47346 0.47826 0.48277 Eigenvalues --- 0.50310 0.51242 0.52154 0.53988 0.54195 Eigenvalues --- 0.54276 0.55907 0.57436 0.57924 0.58850 Eigenvalues --- 0.62641 1.27387 2.24406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.81388749D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79091867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 0.00000 0.00000 0.00000 0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 -0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 -0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78168 0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55267 -0.00000 0.00000 -0.00000 -0.00000 1.55267 A2 1.89068 -0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 0.00000 0.00000 0.00000 2.25723 A8 1.96059 -0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 0.00000 -0.00000 -0.00000 2.14941 A11 2.11963 -0.00000 0.00000 -0.00000 -0.00000 2.11963 A12 1.92528 -0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A18 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 0.00000 0.00000 0.00000 0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 0.00000 0.00000 0.00000 0.00000 1.95606 A24 1.90816 0.00000 0.00000 0.00000 0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A27 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A28 2.11203 0.00000 0.00000 0.00000 0.00000 2.11203 A29 2.07823 -0.00000 0.00000 -0.00000 -0.00000 2.07823 A30 2.08485 0.00000 0.00000 -0.00000 -0.00000 2.08485 A31 2.12871 -0.00000 0.00000 -0.00000 -0.00000 2.12871 A32 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 A33 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 0.00000 0.00000 0.00000 0.00000 2.11798 A36 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 0.00000 0.00000 0.00000 0.00000 2.08086 A38 2.15974 -0.00000 0.00000 -0.00000 -0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A41 2.12339 -0.00000 0.00000 0.00000 0.00000 2.12339 A42 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A43 2.22977 0.00000 0.00000 0.00000 0.00000 2.22977 A44 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A45 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A46 1.96458 -0.00000 0.00000 0.00000 0.00000 1.96458 A47 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A48 2.12746 -0.00000 0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 0.00000 0.00000 0.00000 0.00000 1.94409 A50 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A51 2.23424 -0.00000 0.00000 0.00000 0.00000 2.23424 A52 2.00275 0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A54 2.19081 -0.00000 0.00000 0.00000 0.00000 2.19081 A55 2.12563 0.00000 0.00000 0.00000 0.00000 2.12563 A56 2.08021 -0.00000 0.00000 -0.00000 -0.00000 2.08021 A57 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A58 2.10739 0.00000 0.00000 0.00000 0.00000 2.10739 A59 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 -0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A63 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A64 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A65 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A67 2.09278 -0.00000 0.00000 -0.00000 -0.00000 2.09278 A68 2.08838 0.00000 0.00000 -0.00000 -0.00000 2.08838 A69 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A70 2.10583 0.00000 0.00000 0.00000 0.00000 2.10583 A71 2.07225 -0.00000 0.00000 -0.00000 -0.00000 2.07225 A72 2.10511 -0.00000 0.00000 0.00000 0.00000 2.10511 A73 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 A74 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D2 3.08816 0.00000 0.00000 0.00000 0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12104 -0.00000 0.00000 -0.00000 -0.00000 3.12104 D5 -2.90163 0.00000 0.00000 0.00000 0.00000 -2.90162 D6 -0.83803 0.00000 0.00000 0.00000 0.00000 -0.83803 D7 1.23950 0.00000 0.00000 0.00000 0.00000 1.23950 D8 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D9 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D10 -0.01052 0.00000 0.00000 0.00000 0.00000 -0.01052 D11 3.12560 -0.00000 0.00000 -0.00000 -0.00000 3.12560 D12 -0.01133 0.00000 0.00000 0.00000 0.00000 -0.01133 D13 -3.04750 0.00000 0.00000 0.00000 0.00000 -3.04750 D14 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D15 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D16 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D17 -3.12189 0.00000 0.00000 0.00000 0.00000 -3.12189 D18 3.03868 -0.00000 0.00000 -0.00000 -0.00000 3.03867 D19 -0.09774 -0.00000 0.00000 -0.00000 -0.00000 -0.09774 D20 1.75718 -0.00000 0.00000 -0.00000 -0.00000 1.75718 D21 -0.34777 -0.00000 0.00000 -0.00000 -0.00000 -0.34777 D22 -2.43808 0.00000 0.00000 -0.00000 -0.00000 -2.43808 D23 -1.25606 -0.00000 0.00000 0.00000 0.00000 -1.25606 D24 2.92218 0.00000 0.00000 0.00000 0.00000 2.92218 D25 0.83186 0.00000 0.00000 0.00000 0.00000 0.83187 D26 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D27 -3.08291 -0.00000 0.00000 -0.00000 -0.00000 -3.08291 D28 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D29 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D30 1.17871 0.00000 0.00000 0.00000 0.00000 1.17871 D31 -0.90771 0.00000 0.00000 0.00000 0.00000 -0.90771 D32 -2.96939 0.00000 0.00000 0.00000 0.00000 -2.96939 D33 -3.02427 -0.00000 0.00000 0.00000 0.00000 -3.02427 D34 1.17249 0.00000 0.00000 0.00000 0.00000 1.17249 D35 -0.88919 -0.00000 0.00000 0.00000 0.00000 -0.88918 D36 -0.93108 0.00000 0.00000 0.00000 0.00000 -0.93108 D37 -3.01750 0.00000 0.00000 0.00000 0.00000 -3.01750 D38 1.20401 0.00000 0.00000 0.00000 0.00000 1.20401 D39 -0.08726 0.00000 0.00000 0.00000 0.00000 -0.08726 D40 -3.12965 0.00000 0.00000 0.00000 0.00000 -3.12965 D41 1.93140 -0.00000 0.00000 0.00000 0.00000 1.93140 D42 -1.11099 -0.00000 0.00000 0.00000 0.00000 -1.11099 D43 -2.22285 -0.00000 0.00000 0.00000 0.00000 -2.22285 D44 1.01794 -0.00000 0.00000 0.00000 0.00000 1.01794 D45 0.11707 0.00000 0.00000 0.00000 0.00000 0.11707 D46 -3.00841 0.00000 0.00000 0.00000 0.00000 -3.00841 D47 -1.94805 -0.00000 0.00000 -0.00000 -0.00000 -1.94805 D48 1.20966 0.00000 0.00000 -0.00000 -0.00000 1.20966 D49 2.24388 -0.00000 0.00000 -0.00000 -0.00000 2.24388 D50 -0.88159 -0.00000 0.00000 -0.00000 -0.00000 -0.88160 D51 -3.07176 -0.00000 0.00000 -0.00000 -0.00000 -3.07176 D52 -0.02101 -0.00000 0.00000 -0.00000 -0.00000 -0.02101 D53 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.02331 -0.00000 0.00000 -0.00000 -0.00000 3.02331 D55 0.04433 -0.00000 0.00000 -0.00000 -0.00000 0.04433 D56 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D57 -2.99864 -0.00000 0.00000 -0.00000 -0.00000 -2.99864 D58 0.08551 0.00000 0.00000 0.00000 0.00000 0.08552 D59 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D60 -0.06820 0.00000 0.00000 -0.00000 -0.00000 -0.06820 D61 0.08955 -0.00000 0.00000 -0.00000 -0.00000 0.08955 D62 -3.12221 0.00000 0.00000 0.00000 0.00000 -3.12221 D63 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11021 D64 0.11025 0.00000 0.00000 0.00000 0.00000 0.11025 D65 0.10230 -0.00000 0.00000 -0.00000 -0.00000 0.10230 D66 -2.96042 -0.00000 0.00000 0.00000 0.00000 -2.96042 D67 -0.04281 0.00000 0.00000 0.00000 0.00000 -0.04281 D68 3.01600 0.00000 0.00000 0.00000 0.00000 3.01600 D69 3.03204 0.00000 0.00000 0.00000 0.00000 3.03204 D70 -0.05047 -0.00000 0.00000 -0.00000 -0.00000 -0.05047 D71 0.08209 0.00000 0.00000 -0.00000 -0.00000 0.08209 D72 -3.11430 0.00000 0.00000 0.00000 0.00000 -3.11430 D73 -3.07531 0.00000 0.00000 -0.00000 -0.00000 -3.07531 D74 0.01149 0.00000 0.00000 0.00000 0.00000 0.01149 D75 0.01199 0.00000 0.00000 0.00000 0.00000 0.01199 D76 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D77 -3.11239 0.00000 0.00000 0.00000 0.00000 -3.11239 D78 0.01290 -0.00000 0.00000 -0.00000 -0.00000 0.01290 D79 -3.01211 -0.00000 0.00000 -0.00000 -0.00000 -3.01211 D80 0.12828 -0.00000 0.00000 -0.00000 -0.00000 0.12828 D81 0.14653 -0.00000 0.00000 -0.00000 -0.00000 0.14653 D82 -2.99626 0.00000 0.00000 0.00000 0.00000 -2.99626 D83 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13633 D84 0.01809 0.00000 0.00000 0.00000 0.00000 0.01809 D85 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D86 -3.12231 -0.00000 0.00000 -0.00000 -0.00000 -3.12231 D87 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D88 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D89 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D90 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D93 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D94 -0.01034 0.00000 0.00000 -0.00000 -0.00000 -0.01034 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D98 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D100 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.126274D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254425 5.336981 7.766107 2 9 0 -0.158505 7.321278 1.373381 3 9 0 2.947467 10.156898 4.831779 4 8 0 2.765410 5.918188 5.082476 5 1 0 1.816860 5.736932 5.073935 6 7 0 4.930269 6.200301 1.540898 7 7 0 4.815977 8.229976 2.537925 8 7 0 4.713542 7.242190 3.452658 9 7 0 1.895312 7.706420 8.776919 10 7 0 -0.177713 9.180632 15.937724 11 6 0 4.947299 7.553270 1.412838 12 6 0 4.773139 6.042005 2.838038 13 6 0 4.437366 7.547571 4.828900 14 6 0 2.949586 7.314134 5.174168 15 6 0 2.050411 8.076324 4.138791 16 6 0 1.292362 7.351739 3.215587 17 6 0 0.564237 8.029914 2.248827 18 6 0 0.507656 9.428241 2.227351 19 6 0 1.300155 10.093475 3.124385 20 6 0 2.083320 9.467493 4.045523 21 6 0 2.586570 7.833934 6.502629 22 6 0 2.235096 7.108738 7.631228 23 6 0 1.799011 5.486960 9.395898 24 6 0 1.660992 6.823598 9.763951 25 6 0 1.273245 7.306987 11.097556 26 6 0 1.167624 6.442024 12.193876 27 6 0 0.794561 6.919731 13.439337 28 6 0 0.521401 8.282972 13.609411 29 6 0 0.629855 9.156865 12.519967 30 6 0 1.003168 8.669693 11.278435 31 6 0 0.135820 8.779314 14.893754 32 1 0 5.065647 8.055806 0.462899 33 1 0 4.693115 5.108533 3.375970 34 1 0 1.317943 6.269565 3.176093 35 1 0 -0.202937 9.921157 1.566757 36 1 0 2.573930 8.910971 6.628542 37 1 0 1.638675 4.608484 10.005521 38 1 0 1.388666 5.385049 12.084996 39 1 0 0.716082 6.246417 14.286183 40 1 0 0.419322 10.212428 12.655536 41 1 0 1.091557 9.336076 10.427474 42 1 0 4.696640 8.592296 4.991429 43 1 0 5.037626 6.907407 5.481664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115238 0.000000 3 F 5.685260 5.445027 0.000000 4 O 2.792988 4.927000 4.250018 0.000000 5 H 2.756667 4.484007 4.568699 0.965751 0.000000 6 N 6.830716 5.213470 5.515075 4.160406 4.731847 7 N 6.501142 5.189158 3.530739 4.002990 4.652023 8 N 5.318169 5.297782 3.676482 2.864351 3.644875 9 N 2.600950 7.692780 4.761933 4.195682 4.194893 10 N 9.352233 14.682562 11.578509 11.710761 11.569758 11 C 7.247588 5.111224 4.739975 4.571694 5.148045 12 C 5.579144 5.301214 4.923456 3.013936 3.719126 13 C 4.275409 5.754463 3.004728 2.348324 3.194606 14 C 3.333246 4.909813 2.863310 1.411026 1.944397 15 C 4.550059 3.618964 2.369331 2.461568 2.530177 16 C 5.068732 2.345136 3.635983 2.776728 2.517173 17 C 6.367810 1.338254 4.107979 4.163426 3.848125 18 C 7.104043 2.369035 3.642343 5.056646 4.841778 19 C 6.714197 3.588701 2.373364 4.838813 4.800749 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703368 4.199484 2.862652 2.931982 23 C 1.698857 8.459159 6.630117 4.441339 4.329223 24 C 2.559995 8.599995 6.090339 4.894457 4.816782 25 C 3.992767 9.829022 7.084135 6.351102 6.248567 26 C 4.691204 10.936856 8.436149 7.307485 7.184165 27 C 6.068100 12.110196 9.444803 8.644330 8.510232 28 C 6.769522 12.292581 9.297538 9.128877 9.000826 29 C 6.311095 11.324189 8.091948 8.388438 8.279391 30 C 5.000906 10.063687 6.895756 7.004725 6.910789 31 C 8.193991 13.601947 10.537858 10.552817 10.416853 32 H 8.284433 5.353529 5.290405 5.585785 6.098643 33 H 5.027196 5.696036 5.536483 2.698843 3.398649 34 H 4.776499 2.556515 4.528575 2.419282 2.033327 35 H 8.092294 2.607439 4.543235 6.098780 5.821306 36 H 3.764245 6.132702 2.218157 3.373979 3.614482 37 H 2.434097 9.225125 7.698405 5.217396 5.062181 38 H 4.405071 10.994608 8.820972 7.156461 7.032933 39 H 6.760545 12.986943 10.471710 9.434813 9.291760 40 H 7.144515 11.661030 8.222273 9.016421 8.914249 41 H 4.942459 9.359416 5.952307 6.561459 6.491555 42 H 4.925477 6.186937 2.352248 3.299817 4.056236 43 H 3.928247 6.636946 3.917946 2.510154 3.451027 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989953 6.908649 6.041993 0.000000 10 N 15.564139 14.331619 13.548388 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488266 12 C 1.316176 2.208873 1.349724 6.806061 14.351435 13 C 3.587344 2.420245 1.436514 4.698311 12.139680 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308374 3.199177 2.873818 4.655439 12.058144 16 C 4.167104 3.694102 3.431134 5.605155 12.936721 17 C 4.786531 4.266251 4.391635 6.670262 13.757200 18 C 5.518180 4.482625 4.895884 6.912821 13.729726 19 C 5.553553 4.022134 4.459686 6.164689 12.930547 20 C 5.005277 3.357337 3.495931 5.052013 12.108633 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860139 1.336146 8.894508 23 C 8.486145 7.978597 6.848170 2.306168 7.768278 24 C 8.871035 8.009199 7.023226 1.344809 6.859440 25 C 10.292146 9.309679 8.383573 2.435543 5.389161 26 C 11.300525 10.475908 9.466927 3.715350 4.829731 27 C 12.617230 11.693130 10.732947 4.854758 3.506983 28 C 13.016321 11.875352 11.037069 5.056978 2.591447 29 C 12.156265 10.863880 10.127121 4.208988 3.511950 30 C 10.786085 9.546066 8.777666 2.825137 4.833685 31 C 14.420014 13.223923 12.418412 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904831 16.377676 33 H 2.148415 3.234319 2.135132 6.614149 14.074964 34 H 3.965798 4.060382 3.542962 5.810951 13.174616 35 H 6.339971 5.384492 5.908067 7.829057 14.390055 36 H 6.227695 4.714199 4.177201 2.554797 9.711083 37 H 9.220537 8.886812 7.702676 3.342534 7.706805 38 H 11.152828 10.535019 9.435095 4.072938 5.630587 39 H 13.424000 12.600207 11.590363 5.820154 3.483687 40 H 12.648358 11.208333 10.580907 4.847916 3.491964 41 H 10.175462 8.794302 8.133339 2.454819 5.656683 42 H 4.205042 2.482982 2.047166 4.791884 11.996951 43 H 4.005142 3.234798 2.081820 4.622906 11.903634 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012028 3.639184 2.540351 1.568902 0.000000 16 C 4.080329 3.738149 3.540082 2.565901 1.397129 17 C 4.487460 4.691888 4.678735 3.841855 2.404752 18 C 4.887676 5.480317 5.074209 4.372208 2.803815 19 C 4.762740 5.343970 4.385098 3.827136 2.379244 20 C 4.335626 4.519637 3.137086 2.580932 1.394680 21 C 5.617632 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527590 3.591046 2.567065 3.628697 23 C 8.826699 7.222122 5.662553 4.741876 5.865593 24 C 9.004073 7.633127 5.708513 4.792411 5.776105 25 C 10.361134 9.059198 7.026065 6.156029 7.044166 26 C 11.478310 10.034514 8.133654 7.294674 8.266477 27 C 12.739046 11.357245 9.370370 8.550596 9.455951 28 C 12.995285 11.794985 9.642249 8.831084 9.595478 29 C 12.024149 10.982209 8.731522 7.920705 8.569110 30 C 10.683285 9.610293 7.392522 6.548905 7.240395 31 C 14.366232 13.203707 11.014617 10.224206 10.946647 32 H 1.081172 3.127657 4.440158 5.217648 4.754393 33 H 3.145669 1.080344 2.850494 3.337377 4.046426 34 H 4.234287 3.479144 3.754446 2.783107 2.174322 35 H 5.670582 6.436249 6.148812 5.454207 3.885401 36 H 5.888956 5.237882 2.927450 2.192307 2.677605 37 H 9.667107 7.953154 6.577865 5.690430 6.827442 38 H 11.456876 9.868763 8.162230 7.342845 8.415642 39 H 13.613747 12.147491 10.246032 9.442319 10.397046 40 H 12.408544 11.520912 9.192517 8.412681 8.930751 41 H 9.965381 9.055634 6.762931 5.927710 6.484899 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743264 2.359335 1.369402 0.000000 20 C 2.406414 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262971 2.993183 22 C 4.521691 5.710567 6.129114 5.485837 4.294653 23 C 6.475365 7.685825 8.281870 7.797482 6.674728 24 C 6.579962 7.689939 8.056965 7.409868 6.314187 25 C 7.882119 8.906476 9.152397 8.446105 7.419917 26 C 9.025122 10.089077 10.425194 9.777849 8.740001 27 C 10.244974 11.247803 11.492761 10.804004 9.818132 28 C 10.463898 11.363483 11.439542 10.668652 9.762716 29 C 9.500994 10.332988 10.296918 9.465913 8.603793 30 C 8.174972 9.062880 9.096321 8.282747 7.356509 31 C 11.821808 12.674357 12.688465 11.899611 11.043118 32 H 4.723419 4.842820 5.076628 5.041282 4.870557 33 H 4.077109 5.181945 6.123501 6.035322 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898677 4.889534 3.911513 2.687453 37 H 7.331343 8.545578 9.220043 8.806234 7.702548 38 H 9.085349 10.218865 10.690965 10.122730 9.043341 39 H 11.140554 12.169711 12.473287 11.820607 10.822005 40 H 9.902443 10.634094 10.458001 9.572505 8.800917 41 H 7.482596 8.299060 8.221403 7.345222 6.459889 42 H 4.035060 4.991483 5.087880 4.156381 2.913786 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436061 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602761 2.546481 1.470549 0.000000 26 C 6.028359 4.733050 3.023157 2.508694 1.400441 27 C 7.222532 5.987069 4.405808 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959328 3.755396 2.420590 30 C 5.100390 4.154076 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620590 5.697881 4.227600 32 H 6.532487 7.764914 9.852327 9.980961 11.315430 33 H 4.652025 5.305647 6.690185 7.276092 8.726488 34 H 3.888767 4.625322 6.287279 6.620008 7.989231 35 H 6.041579 7.115582 9.217665 8.958967 9.992453 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933939 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047263 2.660276 2.144580 42 H 2.703929 3.902394 6.118718 5.926248 7.117333 43 H 2.812204 3.537701 5.275180 5.454050 6.772626 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708420 13.911597 12.894242 11.569633 33 H 9.589721 10.943058 11.497981 10.794061 9.420537 34 H 9.020684 10.297126 10.655628 9.803976 8.456219 35 H 11.265809 12.286647 12.175131 11.011380 9.865978 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303208 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303787 9.454673 9.581122 8.575334 7.292062 43 H 7.761912 9.018220 9.399400 8.603848 7.279083 31 32 33 34 35 31 C 0.000000 32 H 15.266834 0.000000 33 H 12.919091 4.160670 0.000000 34 H 12.041588 4.959573 3.574875 0.000000 35 H 13.380112 5.697018 7.099713 4.270498 0.000000 36 H 8.618320 6.704858 5.434032 4.524813 5.861154 37 H 6.599184 10.709332 7.316461 7.035847 10.140451 38 H 4.580369 12.479033 9.318958 8.952984 11.564722 39 H 2.668597 14.603965 11.668090 11.126405 13.271477 40 H 2.672791 13.224967 11.420393 10.305994 11.110042 41 H 4.601203 10.803946 8.975915 7.876374 8.973870 42 H 10.903765 4.575103 3.840094 4.483984 6.123732 43 H 10.775860 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317720 4.956685 4.298409 0.000000 41 H 4.100004 4.777815 4.294912 4.957480 2.486795 42 H 2.699554 7.096691 8.458594 10.379810 8.925178 43 H 3.376299 6.107634 7.696523 9.830168 9.149662 41 42 43 41 H 0.000000 42 H 6.565091 0.000000 43 H 6.777236 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693778150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388923806 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 0.000000012 -0.000000031 2 9 0.000000028 -0.000000163 -0.000000011 3 9 -0.000000259 0.000000068 -0.000000012 4 8 0.000000170 0.000000068 -0.000000010 5 1 0.000000182 -0.000000014 -0.000000021 6 7 0.000000133 0.000000336 0.000000021 7 7 -0.000000071 0.000000315 -0.000000012 8 7 0.000000071 0.000000257 0.000000000 9 7 -0.000000016 -0.000000048 -0.000000036 10 7 -0.000000148 -0.000000333 0.000000005 11 6 0.000000027 0.000000318 -0.000000003 12 6 0.000000130 0.000000252 -0.000000022 13 6 -0.000000004 0.000000244 -0.000000001 14 6 0.000000014 0.000000118 0.000000027 15 6 -0.000000080 0.000000064 0.000000014 16 6 0.000000051 -0.000000024 0.000000008 17 6 -0.000000020 -0.000000129 -0.000000017 18 6 -0.000000167 -0.000000140 0.000000006 19 6 -0.000000201 0.000000039 0.000000063 20 6 -0.000000167 -0.000000023 0.000000065 21 6 -0.000000023 0.000000040 0.000000018 22 6 0.000000049 0.000000025 -0.000000036 23 6 0.000000198 -0.000000078 -0.000000041 24 6 0.000000066 -0.000000063 -0.000000005 25 6 0.000000013 -0.000000123 0.000000023 26 6 0.000000093 -0.000000144 -0.000000003 27 6 0.000000041 -0.000000151 0.000000011 28 6 -0.000000059 -0.000000230 0.000000027 29 6 -0.000000155 -0.000000224 0.000000060 30 6 -0.000000114 -0.000000148 0.000000001 31 6 -0.000000126 -0.000000280 -0.000000048 32 1 -0.000000031 0.000000343 0.000000016 33 1 0.000000239 0.000000281 -0.000000024 34 1 0.000000126 -0.000000032 -0.000000028 35 1 -0.000000225 -0.000000151 0.000000012 36 1 -0.000000115 0.000000010 0.000000010 37 1 0.000000274 -0.000000103 -0.000000015 38 1 0.000000201 -0.000000139 -0.000000028 39 1 0.000000122 -0.000000210 -0.000000030 40 1 -0.000000247 -0.000000238 0.000000019 41 1 -0.000000170 -0.000000140 0.000000023 42 1 -0.000000092 0.000000253 0.000000006 43 1 0.000000064 0.000000285 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000343 RMS 0.000000135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 Search for a local minimum. Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 10 13 15 Trust test= 0.00D+00 RLast= 7.55D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00578 0.00952 0.01156 0.01196 0.01232 Eigenvalues --- 0.01491 0.01560 0.01582 0.01632 0.01741 Eigenvalues --- 0.01824 0.01858 0.02004 0.02036 0.02077 Eigenvalues --- 0.02119 0.02138 0.02147 0.02150 0.02178 Eigenvalues --- 0.02183 0.02209 0.02213 0.02217 0.02246 Eigenvalues --- 0.02264 0.02282 0.02300 0.02347 0.02457 Eigenvalues --- 0.02476 0.02523 0.02556 0.02876 0.03738 Eigenvalues --- 0.04652 0.05522 0.06112 0.06818 0.07817 Eigenvalues --- 0.08533 0.09218 0.12780 0.13533 0.15610 Eigenvalues --- 0.15965 0.15985 0.15992 0.15997 0.16001 Eigenvalues --- 0.16007 0.16020 0.16043 0.16146 0.16269 Eigenvalues --- 0.17162 0.18928 0.21495 0.22105 0.22426 Eigenvalues --- 0.23073 0.23459 0.23540 0.23638 0.23733 Eigenvalues --- 0.24001 0.24051 0.24405 0.24932 0.24982 Eigenvalues --- 0.24996 0.25120 0.25160 0.25192 0.26114 Eigenvalues --- 0.27070 0.28153 0.28493 0.30620 0.34373 Eigenvalues --- 0.34442 0.34953 0.35138 0.35347 0.35400 Eigenvalues --- 0.35448 0.35515 0.35527 0.35654 0.35755 Eigenvalues --- 0.35858 0.35956 0.36152 0.37235 0.38066 Eigenvalues --- 0.40075 0.41176 0.41739 0.43243 0.43638 Eigenvalues --- 0.44053 0.44829 0.45225 0.45566 0.45790 Eigenvalues --- 0.46553 0.46881 0.47383 0.47908 0.48801 Eigenvalues --- 0.50673 0.51347 0.52187 0.54035 0.54123 Eigenvalues --- 0.54334 0.55891 0.57514 0.58219 0.60168 Eigenvalues --- 0.64364 1.27592 1.52260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.17522303D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.77608875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 -0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 0.00000 0.00000 -0.00000 -0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 -0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 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0.00000 2.04324 R35 2.77893 0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 -0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R45 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.55267 0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 -0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 0.00000 0.00000 0.00000 0.00000 1.96059 A9 2.01413 -0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 -0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A16 1.87681 -0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A18 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88249 -0.00000 0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A23 1.95606 0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 -0.00000 0.00000 0.00000 0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 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0.00000 2.04696 A45 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A46 1.96458 -0.00000 0.00000 -0.00000 -0.00000 1.96458 A47 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A48 2.12746 0.00000 0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 -0.00000 0.00000 -0.00000 -0.00000 1.94409 A50 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23424 A52 2.00275 -0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A54 2.19081 0.00000 0.00000 0.00000 0.00000 2.19081 A55 2.12563 -0.00000 0.00000 -0.00000 -0.00000 2.12563 A56 2.08021 0.00000 0.00000 0.00000 0.00000 2.08021 A57 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A58 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A59 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A60 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A63 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A64 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A65 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A66 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A67 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A68 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A69 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A70 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A71 2.07225 0.00000 0.00000 -0.00000 -0.00000 2.07225 A72 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A73 3.13991 -0.00000 0.00000 -0.00000 -0.00000 3.13991 A74 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 -0.00305 -0.00000 0.00000 -0.00000 -0.00000 -0.00306 D2 3.08816 -0.00000 0.00000 -0.00000 -0.00000 3.08816 D3 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D4 3.12104 0.00000 0.00000 0.00000 0.00000 3.12104 D5 -2.90162 -0.00000 0.00000 -0.00000 -0.00000 -2.90163 D6 -0.83803 -0.00000 0.00000 -0.00000 -0.00000 -0.83803 D7 1.23950 0.00000 0.00000 0.00000 0.00000 1.23950 D8 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0.00000 0.00000 0.01036 D27 -3.08291 0.00000 0.00000 0.00000 0.00000 -3.08291 D28 -0.01445 -0.00000 0.00000 -0.00000 -0.00000 -0.01445 D29 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D30 1.17871 -0.00000 0.00000 -0.00000 -0.00000 1.17871 D31 -0.90771 -0.00000 0.00000 -0.00000 -0.00000 -0.90771 D32 -2.96939 -0.00000 0.00000 -0.00000 -0.00000 -2.96939 D33 -3.02427 0.00000 0.00000 -0.00000 -0.00000 -3.02427 D34 1.17249 -0.00000 0.00000 -0.00000 -0.00000 1.17249 D35 -0.88918 -0.00000 0.00000 -0.00000 -0.00000 -0.88919 D36 -0.93108 0.00000 0.00000 -0.00000 -0.00000 -0.93108 D37 -3.01750 -0.00000 0.00000 -0.00000 -0.00000 -3.01750 D38 1.20401 -0.00000 0.00000 -0.00000 -0.00000 1.20401 D39 -0.08726 -0.00000 0.00000 -0.00000 -0.00000 -0.08726 D40 -3.12965 0.00000 0.00000 -0.00000 -0.00000 -3.12965 D41 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 D42 -1.11099 -0.00000 0.00000 -0.00000 -0.00000 -1.11099 D43 -2.22285 -0.00000 0.00000 -0.00000 -0.00000 -2.22285 D44 1.01794 -0.00000 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0.00000 -3.12221 D63 -3.11021 0.00000 0.00000 0.00000 0.00000 -3.11021 D64 0.11025 0.00000 0.00000 0.00000 0.00000 0.11025 D65 0.10230 0.00000 0.00000 0.00000 0.00000 0.10230 D66 -2.96042 0.00000 0.00000 0.00000 0.00000 -2.96042 D67 -0.04281 -0.00000 0.00000 -0.00000 -0.00000 -0.04281 D68 3.01600 0.00000 0.00000 -0.00000 -0.00000 3.01600 D69 3.03204 -0.00000 0.00000 -0.00000 -0.00000 3.03204 D70 -0.05047 -0.00000 0.00000 -0.00000 -0.00000 -0.05047 D71 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D72 -3.11430 -0.00000 0.00000 -0.00000 -0.00000 -3.11431 D73 -3.07531 0.00000 0.00000 0.00000 0.00000 -3.07531 D74 0.01149 -0.00000 0.00000 -0.00000 -0.00000 0.01149 D75 0.01199 0.00000 0.00000 0.00000 0.00000 0.01199 D76 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D77 -3.11239 -0.00000 0.00000 -0.00000 -0.00000 -3.11239 D78 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D79 -3.01211 0.00000 0.00000 0.00000 0.00000 -3.01211 D80 0.12828 0.00000 0.00000 0.00000 0.00000 0.12828 D81 0.14653 -0.00000 0.00000 0.00000 0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 -0.00000 -0.00000 -2.99626 D83 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 -0.00000 0.00000 -0.00000 -0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 0.00000 0.00000 0.00000 0.00000 -3.12231 D87 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D91 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D94 -0.01034 -0.00000 0.00000 -0.00000 -0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D97 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D98 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D99 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13966 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.894006D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254421 5.336982 7.766105 2 9 0 -0.158500 7.321279 1.373374 3 9 0 2.947463 10.156899 4.831779 4 8 0 2.765407 5.918190 5.082476 5 1 0 1.816857 5.736933 5.073933 6 7 0 4.930273 6.200297 1.540904 7 7 0 4.815978 8.229974 2.537926 8 7 0 4.713542 7.242190 3.452661 9 7 0 1.895307 7.706420 8.776918 10 7 0 -0.177704 9.180630 15.937728 11 6 0 4.947303 7.553266 1.412840 12 6 0 4.773141 6.042003 2.838043 13 6 0 4.437363 7.547573 4.828901 14 6 0 2.949582 7.314136 5.174168 15 6 0 2.050408 8.076326 4.138790 16 6 0 1.292362 7.351740 3.215583 17 6 0 0.564239 8.029914 2.248821 18 6 0 0.507657 9.428242 2.227346 19 6 0 1.300154 10.093476 3.124382 20 6 0 2.083317 9.467494 4.045522 21 6 0 2.586565 7.833935 6.502628 22 6 0 2.235091 7.108739 7.631227 23 6 0 1.799009 5.486960 9.395897 24 6 0 1.660989 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167626 6.442023 12.193877 27 6 0 0.794566 6.919730 13.439338 28 6 0 0.521406 8.282971 13.609413 29 6 0 0.629856 9.156864 12.519969 30 6 0 1.003166 8.669692 11.278436 31 6 0 0.135827 8.779312 14.893757 32 1 0 5.065653 8.055800 0.462901 33 1 0 4.693117 5.108533 3.375978 34 1 0 1.317945 6.269567 3.176089 35 1 0 -0.202934 9.921157 1.566751 36 1 0 2.573924 8.910972 6.628542 37 1 0 1.638675 4.608483 10.005520 38 1 0 1.388669 5.385049 12.084996 39 1 0 0.716090 6.246416 14.286185 40 1 0 0.419322 10.212426 12.655538 41 1 0 1.091552 9.336076 10.427475 42 1 0 4.696636 8.592299 4.991429 43 1 0 5.037622 6.907412 5.481669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115240 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756667 4.484008 4.568699 0.965751 0.000000 6 N 6.830712 5.213471 5.515079 4.160404 4.731846 7 N 6.501141 5.189155 3.530743 4.002989 4.652022 8 N 5.318166 5.297781 3.676484 2.864350 3.644874 9 N 2.600950 7.692784 4.761933 4.195682 4.194893 10 N 9.352233 14.682574 11.578509 11.710761 11.569760 11 C 7.247586 5.111222 4.739980 4.571692 5.148044 12 C 5.579140 5.301215 4.923459 3.013934 3.719124 13 C 4.275408 5.754462 3.004728 2.348324 3.194606 14 C 3.333246 4.909813 2.863309 1.411026 1.944397 15 C 4.550060 3.618963 2.369330 2.461568 2.530177 16 C 5.068734 2.345136 3.635982 2.776728 2.517174 17 C 6.367811 1.338254 4.107979 4.163426 3.848126 18 C 7.104044 2.369035 3.642343 5.056646 4.841779 19 C 6.714198 3.588701 2.373363 4.838813 4.800750 20 C 5.561758 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840159 2.884120 2.391422 2.651611 22 C 1.776988 6.703370 4.199484 2.862651 2.931982 23 C 1.698857 8.459164 6.630118 4.441339 4.329224 24 C 2.559995 8.600000 6.090339 4.894457 4.816783 25 C 3.992767 9.829029 7.084136 6.351102 6.248569 26 C 4.691204 10.936864 8.436149 7.307485 7.184167 27 C 6.068100 12.110206 9.444803 8.644330 8.510234 28 C 6.769522 12.292590 9.297538 9.128877 9.000829 29 C 6.311096 11.324198 8.091949 8.388438 8.279393 30 C 5.000906 10.063694 6.895757 7.004726 6.910790 31 C 8.193991 13.601958 10.537858 10.552817 10.416855 32 H 8.284431 5.353527 5.290410 5.585784 6.098642 33 H 5.027191 5.696038 5.536485 2.698841 3.398648 34 H 4.776500 2.556515 4.528575 2.419282 2.033329 35 H 8.092296 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132704 2.218157 3.373979 3.614482 37 H 2.434098 9.225131 7.698405 5.217396 5.062183 38 H 4.405071 10.994615 8.820972 7.156461 7.032934 39 H 6.760545 12.986953 10.471710 9.434813 9.291762 40 H 7.144515 11.661040 8.222274 9.016422 8.914251 41 H 4.942459 9.359423 5.952309 6.561460 6.491557 42 H 4.925478 6.186934 2.352247 3.299817 4.056235 43 H 3.928245 6.636946 3.917945 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989951 6.908650 6.041992 0.000000 10 N 15.564137 14.331619 13.548385 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488266 12 C 1.316176 2.208873 1.349724 6.806059 14.351431 13 C 3.587344 2.420245 1.436514 4.698310 12.139677 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308377 3.199179 2.873819 4.655440 12.058147 16 C 4.167105 3.694101 3.431134 5.605157 12.936727 17 C 4.786533 4.266249 4.391635 6.670265 13.757209 18 C 5.518185 4.482626 4.895885 6.912824 13.729734 19 C 5.553558 4.022137 4.459688 6.164690 12.930553 20 C 5.005282 3.357341 3.495933 5.052013 12.108636 21 C 5.725421 4.565741 3.765169 2.380439 9.923501 22 C 6.721704 5.818922 4.860138 1.336146 8.894508 23 C 8.486141 7.978596 6.848167 2.306168 7.768278 24 C 8.871033 8.009199 7.023224 1.344810 6.859440 25 C 10.292144 9.309679 8.383571 2.435543 5.389161 26 C 11.300521 10.475907 9.466923 3.715350 4.829731 27 C 12.617226 11.693129 10.732943 4.854758 3.506983 28 C 13.016319 11.875351 11.037067 5.056978 2.591447 29 C 12.156263 10.863881 10.127119 4.208989 3.511950 30 C 10.786084 9.546067 8.777665 2.825137 4.833685 31 C 14.420011 13.223923 12.418410 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377677 33 H 2.148415 3.234319 2.135132 6.614145 14.074958 34 H 3.965797 4.060379 3.542960 5.810954 13.174623 35 H 6.339975 5.384493 5.908068 7.829060 14.390066 36 H 6.227696 4.714202 4.177202 2.554797 9.711083 37 H 9.220532 8.886811 7.702673 3.342534 7.706805 38 H 11.152823 10.535017 9.435092 4.072938 5.630586 39 H 13.423996 12.600205 11.590360 5.820154 3.483686 40 H 12.648358 11.208335 10.580906 4.847916 3.491964 41 H 10.175463 8.794305 8.133339 2.454820 5.656683 42 H 4.205042 2.482982 2.047166 4.791884 11.996949 43 H 4.005142 3.234798 2.081820 4.622902 11.903626 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265637 3.225083 1.545054 0.000000 15 C 4.012031 3.639187 2.540351 1.568902 0.000000 16 C 4.080329 3.738150 3.540081 2.565901 1.397129 17 C 4.487461 4.691889 4.678734 3.841855 2.404752 18 C 4.887679 5.480320 5.074208 4.372208 2.803815 19 C 4.762745 5.343974 4.385098 3.827136 2.379243 20 C 4.335631 4.519640 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527588 3.591045 2.567065 3.628698 23 C 8.826697 7.222117 5.662552 4.741876 5.865595 24 C 9.004072 7.633123 5.708511 4.792411 5.776107 25 C 10.361133 9.059195 7.026063 6.156029 7.044168 26 C 11.478308 10.034509 8.133651 7.294674 8.266479 27 C 12.739044 11.357240 9.370367 8.550596 9.455954 28 C 12.995284 11.794981 9.642246 8.831084 9.595481 29 C 12.024150 10.982206 8.731520 7.920705 8.569113 30 C 10.683286 9.610291 7.392520 6.548905 7.240397 31 C 14.366232 13.203703 11.014614 10.224206 10.946650 32 H 1.081172 3.127657 4.440158 5.217649 4.754396 33 H 3.145669 1.080344 2.850494 3.337377 4.046428 34 H 4.234285 3.479143 3.754445 2.783107 2.174322 35 H 5.670586 6.436252 6.148811 5.454207 3.885401 36 H 5.888959 5.237882 2.927450 2.192307 2.677605 37 H 9.667104 7.953149 6.577863 5.690430 6.827443 38 H 11.456873 9.868757 8.162227 7.342845 8.415644 39 H 13.613744 12.147485 10.246029 9.442318 10.397048 40 H 12.408545 11.520910 9.192515 8.412681 8.930754 41 H 9.965384 9.055633 6.762930 5.927711 6.484901 42 H 3.734799 3.338702 1.088618 2.172393 2.827674 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743263 2.359335 1.369402 0.000000 20 C 2.406413 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714137 5.014151 4.262972 2.993183 22 C 4.521692 5.710569 6.129115 5.485838 4.294653 23 C 6.475368 7.685829 8.281873 7.797484 6.674729 24 C 6.579965 7.689943 8.056969 7.409870 6.314188 25 C 7.882124 8.906482 9.152403 8.446109 7.419919 26 C 9.025127 10.089083 10.425200 9.777853 8.740003 27 C 10.244980 11.247810 11.492768 10.804009 9.818135 28 C 10.463903 11.363490 11.439549 10.668657 9.762719 29 C 9.501000 10.332996 10.296925 9.465918 8.603795 30 C 8.174976 9.062887 9.096327 8.282751 7.356512 31 C 11.821815 12.674366 12.688473 11.899617 11.043121 32 H 4.723419 4.842820 5.076632 5.041289 4.870563 33 H 4.077111 5.181947 6.123505 6.035325 5.124440 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965085 4.898678 4.889535 3.911514 2.687453 37 H 7.331346 8.545582 9.220047 8.806236 7.702550 38 H 9.085353 10.218871 10.690971 10.122733 9.043342 39 H 11.140560 12.169719 12.473294 11.820611 10.822007 40 H 9.902449 10.634102 10.458009 9.572510 8.800919 41 H 7.482601 8.299066 8.221408 7.345226 6.459892 42 H 4.035058 4.991480 5.087877 4.156379 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807827 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420590 30 C 5.100390 4.154077 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620591 5.697881 4.227600 32 H 6.532489 7.764915 9.852326 9.980961 11.315431 33 H 4.652024 5.305644 6.690179 7.276087 8.726483 34 H 3.888768 4.625324 6.287282 6.620012 7.989235 35 H 6.041580 7.115584 9.217669 8.958971 9.992459 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066005 4.655811 3.406257 40 H 6.943519 6.178479 5.904137 4.624627 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703930 3.902395 6.118718 5.926248 7.117333 43 H 2.812203 3.537699 5.275176 5.454046 6.772621 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719522 32 H 12.466543 13.708419 13.911598 12.894244 11.569635 33 H 9.589715 10.943051 11.497975 10.794056 9.420533 34 H 9.020690 10.297132 10.655634 9.803981 8.456224 35 H 11.265816 12.286655 12.175140 11.011388 9.865985 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303785 9.454671 9.581121 8.575333 7.292062 43 H 7.761907 9.018214 9.399394 8.603843 7.279078 31 32 33 34 35 31 C 0.000000 32 H 15.266836 0.000000 33 H 12.919085 4.160671 0.000000 34 H 12.041594 4.959570 3.574876 0.000000 35 H 13.380122 5.697022 7.099716 4.270498 0.000000 36 H 8.618320 6.704861 5.434031 4.524814 5.861155 37 H 6.599184 10.709330 7.316454 7.035851 10.140456 38 H 4.580369 12.479031 9.318950 8.952988 11.564729 39 H 2.668597 14.603964 11.668083 11.126410 13.271486 40 H 2.672791 13.224970 11.420389 10.306000 11.110051 41 H 4.601203 10.803950 8.975913 7.876379 8.973876 42 H 10.903763 4.575103 3.840094 4.483982 6.123730 43 H 10.775853 5.148554 2.790803 4.422504 7.202268 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675263 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486795 42 H 2.699554 7.096691 8.458592 10.379808 8.925178 43 H 3.376297 6.107630 7.696517 9.830161 9.149657 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777233 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332765 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6692496956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6387642640 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000053 -0.000000028 2 9 -0.000000041 -0.000000241 -0.000000107 3 9 -0.000000253 0.000000107 0.000000077 4 8 0.000000044 0.000000071 0.000000002 5 1 0.000000249 -0.000000014 -0.000000038 6 7 0.000000137 0.000000269 0.000000012 7 7 0.000000010 0.000000331 -0.000000022 8 7 -0.000000004 0.000000277 0.000000017 9 7 0.000000050 -0.000000183 -0.000000150 10 7 -0.000000141 -0.000000342 -0.000000039 11 6 -0.000000032 0.000000357 0.000000022 12 6 0.000000178 0.000000226 -0.000000047 13 6 0.000000028 0.000000249 0.000000127 14 6 -0.000000043 0.000000196 0.000000181 15 6 -0.000000003 -0.000000034 -0.000000042 16 6 0.000000108 -0.000000033 0.000000109 17 6 -0.000000037 -0.000000157 0.000000058 18 6 -0.000000242 -0.000000217 -0.000000089 19 6 -0.000000189 0.000000393 0.000000082 20 6 -0.000000068 -0.000000214 0.000000066 21 6 -0.000000073 -0.000000004 0.000000119 22 6 0.000000088 0.000000155 -0.000000074 23 6 0.000000192 -0.000000089 -0.000000080 24 6 0.000000079 0.000000072 -0.000000023 25 6 0.000000016 -0.000000126 0.000000012 26 6 0.000000098 -0.000000155 0.000000022 27 6 0.000000025 -0.000000103 0.000000010 28 6 -0.000000088 -0.000000230 0.000000006 29 6 -0.000000166 -0.000000263 0.000000107 30 6 -0.000000106 -0.000000132 0.000000004 31 6 -0.000000104 -0.000000281 -0.000000052 32 1 -0.000000039 0.000000347 -0.000000005 33 1 0.000000235 0.000000311 -0.000000044 34 1 0.000000116 -0.000000034 -0.000000022 35 1 -0.000000264 -0.000000109 -0.000000036 36 1 -0.000000117 -0.000000097 -0.000000011 37 1 0.000000257 -0.000000102 -0.000000013 38 1 0.000000198 -0.000000133 -0.000000037 39 1 0.000000116 -0.000000207 -0.000000053 40 1 -0.000000241 -0.000000257 0.000000011 41 1 -0.000000163 -0.000000160 0.000000037 42 1 -0.000000094 0.000000190 -0.000000008 43 1 0.000000059 0.000000310 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000393 RMS 0.000000151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000052 Search for a local minimum. Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 13 16 Trust test= 0.00D+00 RLast= 9.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00711 0.00990 0.01137 0.01197 0.01239 Eigenvalues --- 0.01349 0.01505 0.01585 0.01621 0.01748 Eigenvalues --- 0.01820 0.01859 0.01963 0.02019 0.02053 Eigenvalues --- 0.02116 0.02121 0.02146 0.02149 0.02176 Eigenvalues --- 0.02181 0.02188 0.02213 0.02217 0.02227 Eigenvalues --- 0.02252 0.02283 0.02313 0.02363 0.02458 Eigenvalues --- 0.02470 0.02520 0.02560 0.03070 0.03914 Eigenvalues --- 0.04672 0.05550 0.06142 0.06737 0.07308 Eigenvalues --- 0.08158 0.09342 0.12151 0.12856 0.15454 Eigenvalues --- 0.15957 0.15968 0.15997 0.16000 0.16002 Eigenvalues --- 0.16004 0.16030 0.16065 0.16115 0.16271 Eigenvalues --- 0.17404 0.19189 0.21517 0.21933 0.22504 Eigenvalues --- 0.23211 0.23354 0.23574 0.23646 0.23863 Eigenvalues --- 0.23991 0.24086 0.24425 0.24821 0.24930 Eigenvalues --- 0.24994 0.25026 0.25156 0.25193 0.26001 Eigenvalues --- 0.26961 0.27774 0.28176 0.30593 0.34281 Eigenvalues --- 0.34502 0.34974 0.35171 0.35269 0.35398 Eigenvalues --- 0.35423 0.35517 0.35524 0.35646 0.35827 Eigenvalues --- 0.35881 0.36140 0.36878 0.37230 0.38108 Eigenvalues --- 0.39657 0.41325 0.42027 0.43350 0.43901 Eigenvalues --- 0.43987 0.44806 0.45369 0.45588 0.45699 Eigenvalues --- 0.46503 0.46847 0.47397 0.48066 0.48505 Eigenvalues --- 0.51253 0.51744 0.52897 0.54005 0.54091 Eigenvalues --- 0.54820 0.56206 0.57546 0.59002 0.61069 Eigenvalues --- 0.66590 1.27878 2.62427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.21533220D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.11170033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 0.00000 0.00000 0.00000 0.00000 2.52893 R4 2.56351 0.00000 0.00000 0.00000 0.00000 2.56351 R5 1.82500 -0.00000 0.00000 -0.00000 -0.00000 1.82500 R6 2.66645 0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 0.00000 0.00000 2.48721 R9 2.55145 0.00000 0.00000 -0.00000 -0.00000 2.55145 R10 2.49344 -0.00000 0.00000 0.00000 0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 -0.00000 0.00000 -0.00000 -0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 -0.00000 0.00000 -0.00000 -0.00000 2.19504 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.96480 -0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78168 -0.00000 0.00000 -0.00000 -0.00000 2.78167 R23 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64493 0.00000 0.00000 0.00000 0.00000 2.64493 R28 2.58779 0.00000 0.00000 0.00000 0.00000 2.58779 R29 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R30 2.57287 0.00000 0.00000 0.00000 0.00000 2.57287 R31 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R32 2.04931 -0.00000 0.00000 -0.00000 -0.00000 2.04931 R33 2.63284 0.00000 0.00000 0.00000 0.00000 2.63284 R34 2.04324 0.00000 0.00000 0.00000 0.00000 2.04324 R35 2.77893 -0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 -0.00000 0.00000 -0.00000 -0.00000 2.64739 R38 2.61749 -0.00000 0.00000 -0.00000 -0.00000 2.61749 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R41 2.04986 -0.00000 0.00000 -0.00000 -0.00000 2.04986 R42 2.64719 -0.00000 0.00000 -0.00000 -0.00000 2.64719 R43 2.70209 -0.00000 0.00000 -0.00000 -0.00000 2.70209 R44 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 -0.00000 0.00000 -0.00000 -0.00000 2.05008 R46 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04930 A1 1.55268 -0.00000 0.00000 -0.00000 -0.00000 1.55268 A2 1.89068 0.00000 0.00000 0.00000 0.00000 1.89068 A3 1.78655 0.00000 0.00000 0.00000 0.00000 1.78655 A4 1.78240 -0.00000 0.00000 0.00000 0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 -0.00000 0.00000 0.00000 0.00000 2.10381 A7 2.25723 0.00000 0.00000 -0.00000 -0.00000 2.25723 A8 1.96059 0.00000 0.00000 0.00000 0.00000 1.96059 A9 2.01413 0.00000 0.00000 -0.00000 -0.00000 2.01413 A10 2.14941 -0.00000 0.00000 0.00000 0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 0.00000 0.00000 -0.00000 -0.00000 1.92528 A13 2.21866 -0.00000 0.00000 -0.00000 -0.00000 2.21866 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 -0.00000 0.00000 -0.00000 -0.00000 1.87681 A17 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A18 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A19 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A20 1.91972 -0.00000 0.00000 -0.00000 -0.00000 1.91972 A21 1.83448 0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 -0.00000 0.00000 0.00000 0.00000 1.95606 A24 1.90816 -0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A26 1.85740 0.00000 0.00000 -0.00000 -0.00000 1.85740 A27 2.08873 -0.00000 0.00000 0.00000 0.00000 2.08873 A28 2.11203 0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 -0.00000 0.00000 0.00000 0.00000 2.12871 A32 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A33 2.07197 -0.00000 0.00000 -0.00000 -0.00000 2.07197 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 -0.00000 0.00000 0.00000 0.00000 2.11798 A36 2.03967 0.00000 0.00000 0.00000 0.00000 2.03967 A37 2.08086 -0.00000 0.00000 -0.00000 -0.00000 2.08086 A38 2.15974 -0.00000 0.00000 -0.00000 -0.00000 2.15974 A39 2.15643 -0.00000 0.00000 -0.00000 -0.00000 2.15643 A40 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A41 2.12339 -0.00000 0.00000 -0.00000 -0.00000 2.12339 A42 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A43 2.22977 -0.00000 0.00000 -0.00000 -0.00000 2.22977 A44 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 A45 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A46 1.96458 0.00000 0.00000 0.00000 0.00000 1.96458 A47 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A48 2.12746 -0.00000 0.00000 0.00000 0.00000 2.12746 A49 1.94409 -0.00000 0.00000 0.00000 0.00000 1.94409 A50 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A51 2.23424 0.00000 0.00000 -0.00000 -0.00000 2.23424 A52 2.00275 -0.00000 0.00000 -0.00000 -0.00000 2.00275 A53 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A54 2.19081 -0.00000 0.00000 -0.00000 -0.00000 2.19081 A55 2.12563 -0.00000 0.00000 -0.00000 -0.00000 2.12563 A56 2.08021 0.00000 0.00000 0.00000 0.00000 2.08021 A57 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A58 2.10739 -0.00000 0.00000 -0.00000 -0.00000 2.10739 A59 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 -0.00000 -0.00000 2.09135 A62 2.10295 -0.00000 0.00000 -0.00000 -0.00000 2.10295 A63 2.08888 0.00000 0.00000 0.00000 0.00000 2.08888 A64 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A65 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A66 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A67 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A68 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 A69 2.10203 -0.00000 0.00000 -0.00000 -0.00000 2.10203 A70 2.10583 -0.00000 0.00000 -0.00000 -0.00000 2.10583 A71 2.07225 0.00000 0.00000 0.00000 0.00000 2.07225 A72 2.10511 0.00000 0.00000 0.00000 0.00000 2.10511 A73 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 A74 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D1 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D2 3.08816 0.00000 0.00000 0.00000 0.00000 3.08816 D3 -0.00480 -0.00000 0.00000 -0.00000 -0.00000 -0.00480 D4 3.12104 -0.00000 0.00000 -0.00000 -0.00000 3.12104 D5 -2.90163 0.00000 0.00000 0.00000 0.00000 -2.90162 D6 -0.83803 0.00000 0.00000 0.00000 0.00000 -0.83803 D7 1.23950 0.00000 0.00000 -0.00000 -0.00000 1.23950 D8 0.00337 0.00000 0.00000 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-0.00000 -0.00000 0.14653 D82 -2.99626 0.00000 0.00000 0.00000 0.00000 -2.99626 D83 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D84 0.01809 0.00000 0.00000 0.00000 0.00000 0.01809 D85 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D86 -3.12231 -0.00000 0.00000 -0.00000 -0.00000 -3.12231 D87 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D88 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D89 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D93 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D94 -0.01034 0.00000 0.00000 0.00000 0.00000 -0.01034 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D100 -3.13966 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D101 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D104 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D105 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.766036D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254422 5.336982 7.766106 2 9 0 -0.158503 7.321278 1.373378 3 9 0 2.947466 10.156898 4.831778 4 8 0 2.765409 5.918189 5.082476 5 1 0 1.816858 5.736932 5.073935 6 7 0 4.930271 6.200300 1.540901 7 7 0 4.815977 8.229975 2.537926 8 7 0 4.713542 7.242190 3.452660 9 7 0 1.895309 7.706420 8.776918 10 7 0 -0.177709 9.180631 15.937726 11 6 0 4.947301 7.553269 1.412839 12 6 0 4.773140 6.042005 2.838040 13 6 0 4.437364 7.547572 4.828901 14 6 0 2.949584 7.314135 5.174168 15 6 0 2.050410 8.076325 4.138790 16 6 0 1.292361 7.351739 3.215585 17 6 0 0.564238 8.029913 2.248824 18 6 0 0.507657 9.428241 2.227348 19 6 0 1.300155 10.093475 3.124382 20 6 0 2.083319 9.467493 4.045522 21 6 0 2.586568 7.833935 6.502629 22 6 0 2.235094 7.108738 7.631227 23 6 0 1.799010 5.486960 9.395898 24 6 0 1.660990 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794564 6.919731 13.439337 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135824 8.779313 14.893756 32 1 0 5.065651 8.055804 0.462900 33 1 0 4.693116 5.108534 3.375973 34 1 0 1.317943 6.269566 3.176092 35 1 0 -0.202935 9.921156 1.566754 36 1 0 2.573927 8.910972 6.628542 37 1 0 1.638674 4.608484 10.005520 38 1 0 1.388667 5.385049 12.084995 39 1 0 0.716086 6.246416 14.286184 40 1 0 0.419322 10.212427 12.655537 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696638 8.592297 4.991429 43 1 0 5.037624 6.907409 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115237 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756666 4.484007 4.568699 0.965751 0.000000 6 N 6.830714 5.213471 5.515075 4.160405 4.731847 7 N 6.501141 5.189158 3.530739 4.002990 4.652023 8 N 5.318168 5.297782 3.676481 2.864351 3.644875 9 N 2.600950 7.692781 4.761933 4.195681 4.194892 10 N 9.352233 14.682567 11.578510 11.710760 11.569759 11 C 7.247587 5.111225 4.739975 4.571693 5.148045 12 C 5.579142 5.301215 4.923456 3.013936 3.719125 13 C 4.275409 5.754463 3.004728 2.348324 3.194606 14 C 3.333245 4.909813 2.863309 1.411026 1.944397 15 C 4.550059 3.618963 2.369330 2.461568 2.530177 16 C 5.068732 2.345136 3.635982 2.776728 2.517173 17 C 6.367810 1.338254 4.107979 4.163426 3.848125 18 C 7.104043 2.369035 3.642343 5.056646 4.841779 19 C 6.714197 3.588701 2.373363 4.838813 4.800750 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703368 4.199484 2.862651 2.931982 23 C 1.698857 8.459160 6.630118 4.441338 4.329223 24 C 2.559995 8.599997 6.090340 4.894457 4.816782 25 C 3.992767 9.829025 7.084136 6.351102 6.248568 26 C 4.691204 10.936859 8.436150 7.307484 7.184165 27 C 6.068100 12.110200 9.444804 8.644330 8.510233 28 C 6.769522 12.292585 9.297539 9.128876 9.000827 29 C 6.311096 11.324193 8.091950 8.388438 8.279392 30 C 5.000906 10.063690 6.895758 7.004726 6.910789 31 C 8.193991 13.601952 10.537859 10.552817 10.416854 32 H 8.284432 5.353530 5.290406 5.585785 6.098644 33 H 5.027194 5.696036 5.536483 2.698842 3.398649 34 H 4.776498 2.556515 4.528575 2.419282 2.033328 35 H 8.092294 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225127 7.698406 5.217396 5.062181 38 H 4.405071 10.994610 8.820973 7.156461 7.032933 39 H 6.760545 12.986947 10.471711 9.434813 9.291761 40 H 7.144515 11.661035 8.222275 9.016421 8.914250 41 H 4.942459 9.359419 5.952309 6.561460 6.491556 42 H 4.925477 6.186936 2.352247 3.299817 4.056236 43 H 3.928246 6.636946 3.917945 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908649 6.041993 0.000000 10 N 15.564138 14.331618 13.548386 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436514 4.698310 12.139678 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308376 3.199178 2.873818 4.655439 12.058146 16 C 4.167105 3.694102 3.431135 5.605156 12.936724 17 C 4.786532 4.266251 4.391635 6.670263 13.757204 18 C 5.518182 4.482625 4.895884 6.912822 13.729730 19 C 5.553554 4.022135 4.459686 6.164690 12.930551 20 C 5.005278 3.357338 3.495931 5.052013 12.108636 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860138 1.336145 8.894508 23 C 8.486143 7.978596 6.848168 2.306168 7.768278 24 C 8.871034 8.009199 7.023225 1.344809 6.859440 25 C 10.292145 9.309679 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693129 10.732945 4.854758 3.506983 28 C 13.016320 11.875351 11.037068 5.056978 2.591447 29 C 12.156264 10.863880 10.127120 4.208989 3.511950 30 C 10.786085 9.546066 8.777666 2.825138 4.833685 31 C 14.420012 13.223923 12.418411 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377676 33 H 2.148415 3.234319 2.135132 6.614147 14.074961 34 H 3.965799 4.060382 3.542962 5.810951 13.174619 35 H 6.339972 5.384492 5.908067 7.829058 14.390061 36 H 6.227695 4.714200 4.177201 2.554797 9.711083 37 H 9.220535 8.886811 7.702675 3.342534 7.706805 38 H 11.152826 10.535017 9.435093 4.072938 5.630586 39 H 13.423998 12.600206 11.590361 5.820154 3.483687 40 H 12.648358 11.208334 10.580907 4.847916 3.491964 41 H 10.175462 8.794303 8.133339 2.454820 5.656682 42 H 4.205042 2.482982 2.047166 4.791883 11.996950 43 H 4.005142 3.234798 2.081820 4.622904 11.903630 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080330 3.738150 3.540082 2.565901 1.397129 17 C 4.487461 4.691888 4.678734 3.841855 2.404752 18 C 4.887677 5.480318 5.074208 4.372208 2.803815 19 C 4.762741 5.343971 4.385098 3.827136 2.379244 20 C 4.335628 4.519637 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628697 23 C 8.826698 7.222120 5.662552 4.741876 5.865594 24 C 9.004073 7.633125 5.708512 4.792411 5.776106 25 C 10.361133 9.059197 7.026064 6.156029 7.044166 26 C 11.478309 10.034511 8.133653 7.294673 8.266478 27 C 12.739045 11.357243 9.370368 8.550596 9.455952 28 C 12.995284 11.794983 9.642248 8.831084 9.595480 29 C 12.024149 10.982207 8.731521 7.920705 8.569112 30 C 10.683286 9.610292 7.392521 6.548905 7.240396 31 C 14.366232 13.203705 11.014615 10.224205 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234288 3.479145 3.754446 2.783107 2.174322 35 H 5.670583 6.436250 6.148812 5.454207 3.885401 36 H 5.888957 5.237882 2.927450 2.192307 2.677605 37 H 9.667106 7.953152 6.577864 5.690430 6.827442 38 H 11.456874 9.868760 8.162228 7.342845 8.415643 39 H 13.613745 12.147488 10.246030 9.442318 10.397047 40 H 12.408544 11.520911 9.192516 8.412681 8.930753 41 H 9.965382 9.055634 6.762930 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743264 2.359335 1.369402 0.000000 20 C 2.406413 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993184 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475365 7.685827 8.281871 7.797483 6.674728 24 C 6.579963 7.689941 8.056967 7.409869 6.314188 25 C 7.882121 8.906479 9.152400 8.446108 7.419919 26 C 9.025124 10.089080 10.425197 9.777852 8.740003 27 C 10.244977 11.247806 11.492765 10.804007 9.818134 28 C 10.463900 11.363486 11.439546 10.668656 9.762718 29 C 9.500997 10.332992 10.296922 9.465916 8.603795 30 C 8.174974 9.062883 9.096324 8.282750 7.356511 31 C 11.821811 12.674361 12.688469 11.899615 11.043120 32 H 4.723420 4.842821 5.076630 5.041284 4.870559 33 H 4.077110 5.181946 6.123502 6.035323 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898678 4.889535 3.911514 2.687453 37 H 7.331344 8.545579 9.220045 8.806235 7.702549 38 H 9.085350 10.218868 10.690968 10.122732 9.043342 39 H 11.140556 12.169714 12.473291 11.820610 10.822007 40 H 9.902445 10.634098 10.458005 9.572509 8.800919 41 H 7.482598 8.299063 8.221406 7.345225 6.459891 42 H 4.035060 4.991482 5.087879 4.156380 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807826 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154077 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620590 5.697881 4.227600 32 H 6.532488 7.764914 9.852327 9.980961 11.315430 33 H 4.652024 5.305646 6.690183 7.276090 8.726486 34 H 3.888767 4.625322 6.287279 6.620009 7.989232 35 H 6.041580 7.115583 9.217666 8.958969 9.992456 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703929 3.902394 6.118718 5.926248 7.117333 43 H 2.812204 3.537700 5.275178 5.454048 6.772623 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719521 32 H 12.466543 13.708419 13.911598 12.894243 11.569634 33 H 9.589718 10.943054 11.497978 10.794059 9.420535 34 H 9.020686 10.297128 10.655630 9.803978 8.456221 35 H 11.265813 12.286651 12.175136 11.011384 9.865982 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303786 9.454671 9.581121 8.575334 7.292062 43 H 7.761910 9.018217 9.399397 8.603846 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919088 4.160671 0.000000 34 H 12.041590 4.959573 3.574876 0.000000 35 H 13.380118 5.697020 7.099713 4.270498 0.000000 36 H 8.618320 6.704859 5.434031 4.524813 5.861155 37 H 6.599183 10.709331 7.316458 7.035848 10.140453 38 H 4.580369 12.479032 9.318954 8.952985 11.564726 39 H 2.668597 14.603964 11.668087 11.126406 13.271481 40 H 2.672791 13.224968 11.420392 10.305996 11.110048 41 H 4.601203 10.803948 8.975914 7.876376 8.973873 42 H 10.903764 4.575103 3.840094 4.483984 6.123732 43 H 10.775857 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486794 42 H 2.699554 7.096691 8.458593 10.379808 8.925178 43 H 3.376298 6.107632 7.696520 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693567109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 2813.6388712771 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000000010 0.000000067 2 9 0.000000049 -0.000000150 -0.000000002 3 9 -0.000000238 0.000000116 0.000000059 4 8 0.000000183 0.000000072 -0.000000032 5 1 0.000000145 -0.000000014 -0.000000033 6 7 0.000000140 0.000000317 0.000000025 7 7 -0.000000007 0.000000380 -0.000000038 8 7 0.000000006 0.000000248 0.000000034 9 7 -0.000000039 -0.000000064 0.000000112 10 7 -0.000000158 -0.000000324 0.000000041 11 6 -0.000000018 0.000000288 0.000000013 12 6 0.000000173 0.000000241 -0.000000101 13 6 -0.000000034 0.000000222 0.000000021 14 6 0.000000047 0.000000087 -0.000000035 15 6 0.000000003 -0.000000048 0.000000051 16 6 0.000000006 -0.000000067 -0.000000037 17 6 -0.000000063 -0.000000118 -0.000000021 18 6 -0.000000175 -0.000000147 -0.000000011 19 6 -0.000000243 0.000000062 0.000000027 20 6 -0.000000150 0.000000051 0.000000047 21 6 -0.000000016 0.000000054 -0.000000040 22 6 0.000000024 -0.000000067 0.000000032 23 6 0.000000168 -0.000000017 -0.000000026 24 6 0.000000082 -0.000000129 -0.000000018 25 6 0.000000032 -0.000000185 -0.000000014 26 6 0.000000114 -0.000000142 -0.000000059 27 6 0.000000071 -0.000000242 -0.000000054 28 6 -0.000000076 -0.000000271 0.000000022 29 6 -0.000000155 -0.000000181 -0.000000003 30 6 -0.000000095 -0.000000207 -0.000000009 31 6 -0.000000135 -0.000000229 0.000000018 32 1 -0.000000036 0.000000343 0.000000017 33 1 0.000000234 0.000000280 -0.000000016 34 1 0.000000128 -0.000000052 -0.000000018 35 1 -0.000000217 -0.000000152 0.000000017 36 1 -0.000000125 0.000000106 0.000000010 37 1 0.000000285 -0.000000005 -0.000000091 38 1 0.000000187 -0.000000078 -0.000000018 39 1 0.000000117 -0.000000208 -0.000000015 40 1 -0.000000257 -0.000000195 0.000000033 41 1 -0.000000169 -0.000000125 0.000000012 42 1 -0.000000082 0.000000299 0.000000015 43 1 0.000000083 0.000000263 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000380 RMS 0.000000138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 13 17 Trust test= 0.00D+00 RLast= 6.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00669 0.01005 0.01171 0.01199 0.01258 Eigenvalues --- 0.01340 0.01523 0.01575 0.01655 0.01746 Eigenvalues --- 0.01819 0.01861 0.01958 0.02017 0.02058 Eigenvalues --- 0.02107 0.02122 0.02145 0.02149 0.02175 Eigenvalues --- 0.02186 0.02191 0.02213 0.02217 0.02234 Eigenvalues --- 0.02253 0.02298 0.02325 0.02356 0.02456 Eigenvalues --- 0.02482 0.02518 0.02562 0.03089 0.03873 Eigenvalues --- 0.04819 0.05557 0.05991 0.06627 0.07096 Eigenvalues --- 0.08253 0.09245 0.11934 0.12837 0.15378 Eigenvalues --- 0.15926 0.15974 0.15991 0.15997 0.16002 Eigenvalues --- 0.16005 0.16033 0.16058 0.16109 0.16258 Eigenvalues --- 0.17193 0.19301 0.21482 0.21674 0.22243 Eigenvalues --- 0.22996 0.23237 0.23537 0.23644 0.23795 Eigenvalues --- 0.24040 0.24083 0.24475 0.24742 0.24926 Eigenvalues --- 0.24974 0.24999 0.25152 0.25188 0.25968 Eigenvalues --- 0.26947 0.27673 0.28214 0.30850 0.34171 Eigenvalues --- 0.34378 0.34966 0.35095 0.35237 0.35333 Eigenvalues --- 0.35422 0.35459 0.35521 0.35596 0.35644 Eigenvalues --- 0.35837 0.35921 0.36910 0.37437 0.38073 Eigenvalues --- 0.39651 0.41404 0.41907 0.43094 0.43533 Eigenvalues --- 0.43980 0.44798 0.45142 0.45523 0.45683 Eigenvalues --- 0.46492 0.46754 0.47404 0.48139 0.49637 Eigenvalues --- 0.50868 0.51328 0.51947 0.53995 0.54115 Eigenvalues --- 0.54383 0.56400 0.56947 0.57810 0.59906 Eigenvalues --- 0.64765 1.27496 2.20873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.87113229D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.68873295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 -0.00000 0.00000 -0.00000 -0.00000 3.35802 R2 3.21037 -0.00000 0.00000 -0.00000 -0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 0.00000 0.00000 0.00000 0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 0.00000 0.00000 -0.00000 -0.00000 2.66645 R7 2.56837 -0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 0.00000 0.00000 0.00000 0.00000 2.55061 R12 2.71462 0.00000 0.00000 0.00000 0.00000 2.71462 R13 2.52495 0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R18 2.91973 -0.00000 0.00000 -0.00000 -0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 -0.00000 -0.00000 2.96480 R22 2.78167 0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R25 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 -0.00000 -0.00000 2.77893 R36 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R37 2.64739 -0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 -0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R41 2.04986 -0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55268 -0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 -0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 -0.00000 0.00000 -0.00000 -0.00000 1.91632 A6 2.10381 0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 0.00000 0.00000 -2.99626 D83 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 -0.00000 0.00000 -0.00000 -0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 0.00000 0.00000 0.00000 0.00000 -3.12231 D87 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D91 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D94 -0.01034 0.00000 0.00000 0.00000 0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 -0.00000 0.00000 -0.00000 -0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 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=-3.236762D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.777 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6989 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3383 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3565 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9658 -DE/DX = 0.0 ! ! R6 R(4,14) 1.411 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3591 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3502 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3497 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4365 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3361 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3448 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1616 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5451 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0886 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0937 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5689 -DE/DX = 0.0 ! ! R22 R(14,21) 1.472 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3947 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3996 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3694 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0883 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3615 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3868 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0844 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3932 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0812 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4004 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4009 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3851 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0853 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0847 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4008 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.385 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0849 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9617 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.3279 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3617 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.124 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7969 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5393 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3297 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.3336 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.401 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1519 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4461 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3105 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1201 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5687 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.5369 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5332 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9894 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.936 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.859 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.9921 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1079 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2801 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0742 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.3298 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.6931 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.421 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.6755 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.0106 -DE/DX = 0.0 ! ! A29 A(16,15,20) 119.0736 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.453 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.9658 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3826 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.7149 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8121 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.3512 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8646 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2243 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.7442 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.5541 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.8943 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.6616 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.3594 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7565 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.2822 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9555 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.562 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4793 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8943 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.388 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5922 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0125 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7491 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.72 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5244 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7894 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1872 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0234 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7443 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5049 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7469 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8258 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4899 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6838 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.843 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.966 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1909 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9074 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6553 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4373 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.655 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7309 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.614 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9035 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9715 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.175 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9385 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.2748 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.8224 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.2509 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -48.0158 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 71.0179 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1929 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8216 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6026 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.0837 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6492 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.6088 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2834 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.3522 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.832 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.8712 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 174.1033 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -5.5999 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6788 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9257 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.6917 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.9672 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.4283 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 47.6624 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5938 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6378 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8277 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9523 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.535 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -52.0081 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.1335 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.2781 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.1789 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.9465 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.3469 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -172.8899 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.9847 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.9997 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3159 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.661 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.6551 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -127.36 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3238 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.7075 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.369 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.6152 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3083 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5648 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.5117 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.9988 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2038 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5723 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.2228 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.5401 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.2495 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.8096 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.8997 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8878 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.9078 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 5.1307 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.8893 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.2019 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.3169 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.8616 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.6197 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4527 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 172.8042 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.7233 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.8918 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7032 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4366 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2021 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6582 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.687 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7529 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.3267 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.7392 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.5814 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.35 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.3954 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -171.6732 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.6988 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.0365 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3698 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.895 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7176 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2559 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3491 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.6773 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1234 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8699 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.1541 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5925 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1482 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9895 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6005 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2618 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1683 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.8896 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9697 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0276 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0828 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9442 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8589 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.254422 5.336982 7.766106 2 9 0 -0.158503 7.321278 1.373378 3 9 0 2.947466 10.156898 4.831778 4 8 0 2.765409 5.918189 5.082476 5 1 0 1.816858 5.736932 5.073935 6 7 0 4.930271 6.200300 1.540901 7 7 0 4.815977 8.229975 2.537926 8 7 0 4.713542 7.242190 3.452660 9 7 0 1.895309 7.706420 8.776918 10 7 0 -0.177709 9.180631 15.937726 11 6 0 4.947301 7.553269 1.412839 12 6 0 4.773140 6.042005 2.838040 13 6 0 4.437364 7.547572 4.828901 14 6 0 2.949584 7.314135 5.174168 15 6 0 2.050410 8.076325 4.138790 16 6 0 1.292361 7.351739 3.215585 17 6 0 0.564238 8.029913 2.248824 18 6 0 0.507657 9.428241 2.227348 19 6 0 1.300155 10.093475 3.124382 20 6 0 2.083319 9.467493 4.045522 21 6 0 2.586568 7.833935 6.502629 22 6 0 2.235094 7.108738 7.631227 23 6 0 1.799010 5.486960 9.395898 24 6 0 1.660990 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794564 6.919731 13.439337 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135824 8.779313 14.893756 32 1 0 5.065651 8.055804 0.462900 33 1 0 4.693116 5.108534 3.375973 34 1 0 1.317943 6.269566 3.176092 35 1 0 -0.202935 9.921156 1.566754 36 1 0 2.573927 8.910972 6.628542 37 1 0 1.638674 4.608484 10.005520 38 1 0 1.388667 5.385049 12.084995 39 1 0 0.716086 6.246416 14.286184 40 1 0 0.419322 10.212427 12.655537 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696638 8.592297 4.991429 43 1 0 5.037624 6.907409 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115237 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756666 4.484007 4.568699 0.965751 0.000000 6 N 6.830714 5.213471 5.515075 4.160405 4.731847 7 N 6.501141 5.189158 3.530739 4.002990 4.652023 8 N 5.318168 5.297782 3.676481 2.864351 3.644875 9 N 2.600950 7.692781 4.761933 4.195681 4.194892 10 N 9.352233 14.682567 11.578510 11.710760 11.569759 11 C 7.247587 5.111225 4.739975 4.571693 5.148045 12 C 5.579142 5.301215 4.923456 3.013936 3.719125 13 C 4.275409 5.754463 3.004728 2.348324 3.194606 14 C 3.333245 4.909813 2.863309 1.411026 1.944397 15 C 4.550059 3.618963 2.369330 2.461568 2.530177 16 C 5.068732 2.345136 3.635982 2.776728 2.517173 17 C 6.367810 1.338254 4.107979 4.163426 3.848125 18 C 7.104043 2.369035 3.642343 5.056646 4.841779 19 C 6.714197 3.588701 2.373363 4.838813 4.800750 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703368 4.199484 2.862651 2.931982 23 C 1.698857 8.459160 6.630118 4.441338 4.329223 24 C 2.559995 8.599997 6.090340 4.894457 4.816782 25 C 3.992767 9.829025 7.084136 6.351102 6.248568 26 C 4.691204 10.936859 8.436150 7.307484 7.184165 27 C 6.068100 12.110200 9.444804 8.644330 8.510233 28 C 6.769522 12.292585 9.297539 9.128876 9.000827 29 C 6.311096 11.324193 8.091950 8.388438 8.279392 30 C 5.000906 10.063690 6.895758 7.004726 6.910789 31 C 8.193991 13.601952 10.537859 10.552817 10.416854 32 H 8.284432 5.353530 5.290406 5.585785 6.098644 33 H 5.027194 5.696036 5.536483 2.698842 3.398649 34 H 4.776498 2.556515 4.528575 2.419282 2.033328 35 H 8.092294 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225127 7.698406 5.217396 5.062181 38 H 4.405071 10.994610 8.820973 7.156461 7.032933 39 H 6.760545 12.986947 10.471711 9.434813 9.291761 40 H 7.144515 11.661035 8.222275 9.016421 8.914250 41 H 4.942459 9.359419 5.952309 6.561460 6.491556 42 H 4.925477 6.186936 2.352247 3.299817 4.056236 43 H 3.928246 6.636946 3.917945 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908649 6.041993 0.000000 10 N 15.564138 14.331618 13.548386 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436514 4.698310 12.139678 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308376 3.199178 2.873818 4.655439 12.058146 16 C 4.167105 3.694102 3.431135 5.605156 12.936724 17 C 4.786532 4.266251 4.391635 6.670263 13.757204 18 C 5.518182 4.482625 4.895884 6.912822 13.729730 19 C 5.553554 4.022135 4.459686 6.164690 12.930551 20 C 5.005278 3.357338 3.495931 5.052013 12.108636 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860138 1.336145 8.894508 23 C 8.486143 7.978596 6.848168 2.306168 7.768278 24 C 8.871034 8.009199 7.023225 1.344809 6.859440 25 C 10.292145 9.309679 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693129 10.732945 4.854758 3.506983 28 C 13.016320 11.875351 11.037068 5.056978 2.591447 29 C 12.156264 10.863880 10.127120 4.208989 3.511950 30 C 10.786085 9.546066 8.777666 2.825138 4.833685 31 C 14.420012 13.223923 12.418411 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377676 33 H 2.148415 3.234319 2.135132 6.614147 14.074961 34 H 3.965799 4.060382 3.542962 5.810951 13.174619 35 H 6.339972 5.384492 5.908067 7.829058 14.390061 36 H 6.227695 4.714200 4.177201 2.554797 9.711083 37 H 9.220535 8.886811 7.702675 3.342534 7.706805 38 H 11.152826 10.535017 9.435093 4.072938 5.630586 39 H 13.423998 12.600206 11.590361 5.820154 3.483687 40 H 12.648358 11.208334 10.580907 4.847916 3.491964 41 H 10.175462 8.794303 8.133339 2.454820 5.656682 42 H 4.205042 2.482982 2.047166 4.791883 11.996950 43 H 4.005142 3.234798 2.081820 4.622904 11.903630 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080330 3.738150 3.540082 2.565901 1.397129 17 C 4.487461 4.691888 4.678734 3.841855 2.404752 18 C 4.887677 5.480318 5.074208 4.372208 2.803815 19 C 4.762741 5.343971 4.385098 3.827136 2.379244 20 C 4.335628 4.519637 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628697 23 C 8.826698 7.222120 5.662552 4.741876 5.865594 24 C 9.004073 7.633125 5.708512 4.792411 5.776106 25 C 10.361133 9.059197 7.026064 6.156029 7.044166 26 C 11.478309 10.034511 8.133653 7.294673 8.266478 27 C 12.739045 11.357243 9.370368 8.550596 9.455952 28 C 12.995284 11.794983 9.642248 8.831084 9.595480 29 C 12.024149 10.982207 8.731521 7.920705 8.569112 30 C 10.683286 9.610292 7.392521 6.548905 7.240396 31 C 14.366232 13.203705 11.014615 10.224205 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234288 3.479145 3.754446 2.783107 2.174322 35 H 5.670583 6.436250 6.148812 5.454207 3.885401 36 H 5.888957 5.237882 2.927450 2.192307 2.677605 37 H 9.667106 7.953152 6.577864 5.690430 6.827442 38 H 11.456874 9.868760 8.162228 7.342845 8.415643 39 H 13.613745 12.147488 10.246030 9.442318 10.397047 40 H 12.408544 11.520911 9.192516 8.412681 8.930753 41 H 9.965382 9.055634 6.762930 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743264 2.359335 1.369402 0.000000 20 C 2.406413 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993184 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475365 7.685827 8.281871 7.797483 6.674728 24 C 6.579963 7.689941 8.056967 7.409869 6.314188 25 C 7.882121 8.906479 9.152400 8.446108 7.419919 26 C 9.025124 10.089080 10.425197 9.777852 8.740003 27 C 10.244977 11.247806 11.492765 10.804007 9.818134 28 C 10.463900 11.363486 11.439546 10.668656 9.762718 29 C 9.500997 10.332992 10.296922 9.465916 8.603795 30 C 8.174974 9.062883 9.096324 8.282750 7.356511 31 C 11.821811 12.674361 12.688469 11.899615 11.043120 32 H 4.723420 4.842821 5.076630 5.041284 4.870559 33 H 4.077110 5.181946 6.123502 6.035323 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898678 4.889535 3.911514 2.687453 37 H 7.331344 8.545579 9.220045 8.806235 7.702549 38 H 9.085350 10.218868 10.690968 10.122732 9.043342 39 H 11.140556 12.169714 12.473291 11.820610 10.822007 40 H 9.902445 10.634098 10.458005 9.572509 8.800919 41 H 7.482598 8.299063 8.221406 7.345225 6.459891 42 H 4.035060 4.991482 5.087879 4.156380 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807826 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154077 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620590 5.697881 4.227600 32 H 6.532488 7.764914 9.852327 9.980961 11.315430 33 H 4.652024 5.305646 6.690183 7.276090 8.726486 34 H 3.888767 4.625322 6.287279 6.620009 7.989232 35 H 6.041580 7.115583 9.217666 8.958969 9.992456 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703929 3.902394 6.118718 5.926248 7.117333 43 H 2.812204 3.537700 5.275178 5.454048 6.772623 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719521 32 H 12.466543 13.708419 13.911598 12.894243 11.569634 33 H 9.589718 10.943054 11.497978 10.794059 9.420535 34 H 9.020686 10.297128 10.655630 9.803978 8.456221 35 H 11.265813 12.286651 12.175136 11.011384 9.865982 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303786 9.454671 9.581121 8.575334 7.292062 43 H 7.761910 9.018217 9.399397 8.603846 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919088 4.160671 0.000000 34 H 12.041590 4.959573 3.574876 0.000000 35 H 13.380118 5.697020 7.099713 4.270498 0.000000 36 H 8.618320 6.704859 5.434031 4.524813 5.861155 37 H 6.599183 10.709331 7.316458 7.035848 10.140453 38 H 4.580369 12.479032 9.318954 8.952985 11.564726 39 H 2.668597 14.603964 11.668087 11.126406 13.271481 40 H 2.672791 13.224968 11.420392 10.305996 11.110048 41 H 4.601203 10.803948 8.975914 7.876376 8.973873 42 H 10.903764 4.575103 3.840094 4.483984 6.123732 43 H 10.775857 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486794 42 H 2.699554 7.096691 8.458593 10.379808 8.925178 43 H 3.376298 6.107632 7.696520 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11904 -24.80391 -24.80316 -19.28378 -14.49491 Alpha occ. eigenvalues -- -14.43906 -14.42241 -14.40919 -14.38957 -10.35794 Alpha occ. eigenvalues -- -10.34570 -10.33588 -10.33083 -10.32277 -10.31813 Alpha occ. eigenvalues -- -10.30617 -10.30374 -10.30090 -10.30078 -10.29209 Alpha occ. eigenvalues -- -10.28835 -10.28530 -10.28296 -10.28068 -10.28058 Alpha occ. eigenvalues -- -10.27719 -10.27288 -10.26333 -10.25864 -10.25026 Alpha occ. eigenvalues -- -8.08663 -6.02353 -6.01992 -6.01745 -1.26368 Alpha occ. eigenvalues -- -1.25877 -1.12290 -1.11178 -1.03600 -0.94463 Alpha occ. eigenvalues -- -0.94025 -0.92187 -0.90953 -0.87953 -0.86810 Alpha occ. eigenvalues -- -0.86611 -0.83981 -0.80959 -0.80647 -0.78288 Alpha occ. eigenvalues -- -0.77577 -0.74881 -0.70085 -0.69062 -0.66488 Alpha occ. eigenvalues -- -0.65882 -0.64507 -0.63989 -0.62964 -0.61615 Alpha occ. eigenvalues -- -0.60519 -0.59666 -0.57960 -0.57015 -0.56177 Alpha occ. eigenvalues -- -0.55118 -0.54408 -0.53068 -0.52550 -0.51770 Alpha occ. eigenvalues -- -0.50460 -0.49256 -0.48932 -0.48490 -0.48208 Alpha occ. eigenvalues -- -0.47614 -0.46981 -0.46549 -0.45948 -0.45641 Alpha occ. eigenvalues -- -0.45122 -0.44557 -0.44144 -0.43588 -0.43279 Alpha occ. eigenvalues -- -0.42473 -0.41198 -0.40756 -0.39762 -0.39452 Alpha occ. eigenvalues -- -0.38642 -0.38052 -0.37955 -0.37220 -0.35215 Alpha occ. eigenvalues -- -0.34810 -0.34222 -0.34038 -0.33249 -0.32580 Alpha occ. eigenvalues -- -0.30336 -0.30095 -0.28843 -0.28320 -0.27658 Alpha occ. eigenvalues -- -0.27313 -0.25435 -0.20156 Alpha virt. eigenvalues -- -0.16269 -0.07931 -0.03336 -0.02269 -0.00465 Alpha virt. eigenvalues -- -0.00110 0.00620 0.01263 0.03374 0.03553 Alpha virt. eigenvalues -- 0.05219 0.06326 0.07098 0.09435 0.09967 Alpha virt. eigenvalues -- 0.10158 0.10691 0.11975 0.13470 0.13836 Alpha virt. eigenvalues -- 0.13938 0.14555 0.15259 0.16076 0.16315 Alpha virt. eigenvalues -- 0.16992 0.17330 0.17447 0.17960 0.18642 Alpha virt. eigenvalues -- 0.19408 0.19869 0.20354 0.21388 0.22161 Alpha virt. eigenvalues -- 0.23123 0.23388 0.24919 0.25629 0.26676 Alpha virt. eigenvalues -- 0.27098 0.28037 0.29078 0.29610 0.31407 Alpha virt. eigenvalues -- 0.31709 0.32734 0.33734 0.34449 0.34850 Alpha virt. eigenvalues -- 0.35790 0.36588 0.38361 0.40079 0.40503 Alpha virt. eigenvalues -- 0.41147 0.43932 0.44274 0.44911 0.46721 Alpha virt. eigenvalues -- 0.47688 0.48438 0.49425 0.49467 0.49873 Alpha virt. eigenvalues -- 0.50568 0.51259 0.52280 0.52932 0.53409 Alpha virt. eigenvalues -- 0.53577 0.53819 0.54379 0.54866 0.55666 Alpha virt. eigenvalues -- 0.56249 0.56476 0.57214 0.57315 0.57540 Alpha virt. eigenvalues -- 0.58473 0.59175 0.59499 0.60003 0.60271 Alpha virt. eigenvalues -- 0.61018 0.61521 0.62386 0.62655 0.63116 Alpha virt. eigenvalues -- 0.64090 0.64405 0.65197 0.66073 0.66675 Alpha virt. eigenvalues -- 0.66867 0.67210 0.67617 0.67874 0.68793 Alpha virt. eigenvalues -- 0.70655 0.71009 0.71351 0.71889 0.72682 Alpha virt. eigenvalues -- 0.72875 0.73047 0.73889 0.74698 0.75942 Alpha virt. eigenvalues -- 0.76433 0.76933 0.77598 0.77694 0.78437 Alpha virt. eigenvalues -- 0.78805 0.78986 0.79811 0.80289 0.81337 Alpha virt. eigenvalues -- 0.81882 0.82526 0.82822 0.83882 0.84379 Alpha virt. eigenvalues -- 0.84802 0.85427 0.85608 0.86169 0.86792 Alpha virt. eigenvalues -- 0.87125 0.87910 0.88541 0.88727 0.88924 Alpha virt. eigenvalues -- 0.89931 0.90264 0.90683 0.91305 0.92834 Alpha virt. eigenvalues -- 0.93068 0.93828 0.94583 0.95438 0.96090 Alpha virt. eigenvalues -- 0.97291 0.98680 0.98940 1.00183 1.01288 Alpha virt. eigenvalues -- 1.01603 1.02685 1.04063 1.05147 1.06158 Alpha virt. eigenvalues -- 1.07335 1.10203 1.10798 1.11368 1.12883 Alpha virt. eigenvalues -- 1.13205 1.15383 1.16104 1.16834 1.18073 Alpha virt. eigenvalues -- 1.19412 1.21175 1.21413 1.22210 1.22723 Alpha virt. eigenvalues -- 1.23187 1.24299 1.24795 1.25432 1.27371 Alpha virt. eigenvalues -- 1.27517 1.29155 1.30037 1.30656 1.31590 Alpha virt. eigenvalues -- 1.32088 1.33740 1.35051 1.35672 1.35940 Alpha virt. eigenvalues -- 1.36110 1.36795 1.37042 1.37893 1.38554 Alpha virt. eigenvalues -- 1.39025 1.40373 1.41160 1.42487 1.43173 Alpha virt. eigenvalues -- 1.43831 1.44489 1.45978 1.47148 1.47378 Alpha virt. eigenvalues -- 1.47657 1.49027 1.49971 1.50213 1.51172 Alpha virt. eigenvalues -- 1.52510 1.52674 1.53273 1.54805 1.56418 Alpha virt. eigenvalues -- 1.58116 1.59282 1.61666 1.62312 1.63826 Alpha virt. eigenvalues -- 1.66793 1.67094 1.68810 1.70367 1.71855 Alpha virt. eigenvalues -- 1.72554 1.74887 1.75799 1.76521 1.77054 Alpha virt. eigenvalues -- 1.77078 1.78644 1.79349 1.79967 1.80848 Alpha virt. eigenvalues -- 1.81921 1.82358 1.83456 1.83953 1.84615 Alpha virt. eigenvalues -- 1.85532 1.87084 1.88099 1.88536 1.88994 Alpha virt. eigenvalues -- 1.89189 1.91028 1.91331 1.92041 1.92317 Alpha virt. eigenvalues -- 1.93148 1.93421 1.94793 1.95754 1.96117 Alpha virt. eigenvalues -- 1.96463 1.97037 1.97636 1.98706 2.00032 Alpha virt. eigenvalues -- 2.00525 2.01456 2.02487 2.02732 2.03611 Alpha virt. eigenvalues -- 2.04663 2.05415 2.06148 2.06209 2.07251 Alpha virt. eigenvalues -- 2.08616 2.09414 2.10361 2.10674 2.11422 Alpha virt. eigenvalues -- 2.13082 2.13725 2.15677 2.16942 2.17169 Alpha virt. eigenvalues -- 2.19616 2.20174 2.21975 2.23077 2.24392 Alpha virt. eigenvalues -- 2.24628 2.25718 2.26445 2.27744 2.28271 Alpha virt. eigenvalues -- 2.28674 2.30621 2.31230 2.31438 2.32177 Alpha virt. eigenvalues -- 2.32684 2.32919 2.35066 2.36232 2.36789 Alpha virt. eigenvalues -- 2.38204 2.38634 2.38748 2.39852 2.40262 Alpha virt. eigenvalues -- 2.41316 2.42725 2.43804 2.44609 2.45315 Alpha virt. eigenvalues -- 2.47174 2.47846 2.48237 2.49237 2.50180 Alpha virt. eigenvalues -- 2.50402 2.51536 2.52502 2.53237 2.53600 Alpha virt. eigenvalues -- 2.55339 2.55640 2.57051 2.58065 2.59969 Alpha virt. eigenvalues -- 2.60597 2.61084 2.62123 2.63667 2.64139 Alpha virt. eigenvalues -- 2.64238 2.64459 2.64915 2.65820 2.67046 Alpha virt. eigenvalues -- 2.67790 2.68473 2.70461 2.70637 2.71107 Alpha virt. eigenvalues -- 2.72361 2.74926 2.77279 2.77571 2.79331 Alpha virt. eigenvalues -- 2.81207 2.83315 2.83510 2.83908 2.84055 Alpha virt. eigenvalues -- 2.85354 2.87868 2.89644 2.91273 2.94059 Alpha virt. eigenvalues -- 2.96032 2.96462 2.97871 2.99584 3.05017 Alpha virt. eigenvalues -- 3.05086 3.07166 3.08571 3.09898 3.13384 Alpha virt. eigenvalues -- 3.15403 3.17257 3.19268 3.19582 3.21995 Alpha virt. eigenvalues -- 3.25085 3.27436 3.31041 3.33694 3.36104 Alpha virt. eigenvalues -- 3.39345 3.41408 3.42581 3.43854 3.45304 Alpha virt. eigenvalues -- 3.50386 3.51575 3.51993 3.58608 3.68165 Alpha virt. eigenvalues -- 3.82835 3.84091 3.95525 4.05119 4.06629 Alpha virt. eigenvalues -- 4.07287 4.11254 4.12549 4.13842 4.15708 Alpha virt. eigenvalues -- 4.16269 4.18434 4.20020 4.23683 4.25699 Alpha virt. eigenvalues -- 4.30071 4.34490 4.35503 4.40806 4.42805 Alpha virt. eigenvalues -- 4.43244 4.44282 4.48388 4.54324 4.63828 Alpha virt. eigenvalues -- 4.66389 4.72017 4.79888 4.91610 5.26783 Alpha virt. eigenvalues -- 5.59788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.319212 -0.000000 -0.000003 0.021814 -0.000138 0.000000 2 F -0.000000 9.081830 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.115873 0.000009 0.000001 -0.000000 4 O 0.021814 0.000000 0.000009 8.207674 0.284690 -0.000060 5 H -0.000138 0.000001 0.000001 0.284690 0.401906 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000060 0.000005 6.726640 7 N -0.000000 0.000000 -0.000070 0.000146 0.000003 -0.063399 8 N -0.000032 -0.000000 -0.000433 -0.002098 -0.000247 -0.077659 9 N -0.073691 -0.000000 -0.000006 0.000242 0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000012 -0.000001 0.000002 0.446499 12 C 0.000006 -0.000000 -0.000011 0.002391 -0.000327 0.511715 13 C -0.000053 0.000000 -0.002527 -0.068670 0.009149 0.005738 14 C -0.002529 -0.000020 -0.001852 0.194698 -0.027144 -0.000072 15 C 0.000919 0.004287 -0.062895 -0.036197 -0.004808 -0.000141 16 C -0.000022 -0.040483 0.002183 -0.004713 0.004042 -0.000390 17 C -0.000009 0.280847 0.000038 0.000966 -0.000078 -0.000047 18 C 0.000001 -0.042066 0.002056 -0.000009 -0.000034 0.000000 19 C -0.000003 0.004091 -0.038548 -0.000086 0.000015 0.000003 20 C -0.000074 0.000078 0.255372 0.002528 0.000469 0.000024 21 C -0.079514 0.000000 -0.002511 -0.055876 -0.004100 -0.000002 22 C 0.261906 0.000000 0.000800 -0.008392 0.001562 0.000000 23 C 0.292401 0.000000 0.000000 0.000605 -0.000195 0.000000 24 C -0.077594 0.000000 -0.000000 0.000025 -0.000002 -0.000000 25 C 0.001679 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000151 -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 0.000167 -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 -0.043286 33 H 0.000031 0.000000 0.000000 0.004650 -0.000179 -0.030598 34 H -0.000075 -0.000684 -0.000013 0.008283 0.000767 0.000063 35 H -0.000000 0.000011 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004532 -0.000000 0.017958 0.002719 -0.000044 -0.000000 37 H -0.029002 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000006 -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 0.000101 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012191 0.002867 -0.000216 -0.000166 43 H 0.000970 -0.000000 0.000139 -0.001651 -0.000345 0.000094 7 8 9 10 11 12 1 S -0.000000 -0.000032 -0.073691 -0.000000 -0.000000 0.000006 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000070 -0.000433 -0.000006 0.000000 0.000012 -0.000011 4 O 0.000146 -0.002098 0.000242 0.000000 -0.000001 0.002391 5 H 0.000003 -0.000247 0.000001 0.000000 0.000002 -0.000327 6 N -0.063399 -0.077659 -0.000000 0.000000 0.446499 0.511715 7 N 6.790105 0.269060 -0.000000 0.000000 0.462070 -0.104092 8 N 0.269060 6.800222 0.000000 0.000000 -0.113862 0.352656 9 N -0.000000 0.000000 6.931125 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.692961 0.000000 0.000000 11 C 0.462070 -0.113862 0.000000 0.000000 4.711827 -0.125804 12 C -0.104092 0.352656 0.000000 0.000000 -0.125804 4.723061 13 C -0.054970 0.235903 -0.000022 0.000000 0.009961 -0.043169 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24 C -0.006525 -0.010768 -0.000170 -0.000165 -0.011251 0.000000 25 C -0.004829 -0.036889 0.002722 0.002785 -0.036220 0.000000 26 C 0.002407 0.370454 -0.030395 0.000529 0.004411 0.000000 27 C 0.000064 -0.032574 0.378451 0.004031 0.000470 -0.000000 28 C 0.000001 0.003491 -0.036759 -0.038235 0.003337 0.000000 29 C 0.000001 0.000522 0.003975 0.379538 -0.033467 0.000000 30 C -0.000193 0.004664 0.000553 -0.029588 0.376630 -0.000000 31 C 0.000000 -0.000212 -0.005145 -0.005391 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000024 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000105 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000079 0.000570 37 H 0.479341 0.002771 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002771 0.563946 -0.004428 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004428 0.528060 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.524793 -0.003941 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003941 0.510727 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486364 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017939 43 1 S 0.000970 2 F -0.000000 3 F 0.000139 4 O -0.001651 5 H -0.000345 6 N 0.000094 7 N 0.002708 8 N -0.037506 9 N -0.000022 10 N 0.000000 11 C -0.000239 12 C -0.000483 13 C 0.383526 14 C -0.043371 15 C 0.006363 16 C 0.000040 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C 0.000002 21 C -0.001523 22 C 0.001036 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001098 34 H -0.000010 35 H -0.000000 36 H 0.000092 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017939 43 H 0.533512 Mulliken charges: 1 1 S 0.358862 2 F -0.287891 3 F -0.297758 4 O -0.556556 5 H 0.335247 6 N -0.474962 7 N -0.259557 8 N -0.308189 9 N -0.493624 10 N -0.470901 11 C 0.196568 12 C 0.279003 13 C -0.069952 14 C 0.147325 15 C -0.023373 16 C -0.220991 17 C 0.362986 18 C -0.212250 19 C -0.087907 20 C 0.339257 21 C -0.103442 22 C 0.042317 23 C -0.381493 24 C 0.290968 25 C 0.048267 26 C -0.145871 27 C -0.111858 28 C 0.051991 29 C -0.106648 30 C -0.128514 31 C 0.262001 32 H 0.151829 33 H 0.166331 34 H 0.147768 35 H 0.159490 36 H 0.205355 37 H 0.190009 38 H 0.134737 39 H 0.162697 40 H 0.165255 41 H 0.173556 42 H 0.196408 43 H 0.173509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.358862 2 F -0.287891 3 F -0.297758 4 O -0.221309 6 N -0.474962 7 N -0.259557 8 N -0.308189 9 N -0.493624 10 N -0.470901 11 C 0.348396 12 C 0.445334 13 C 0.299965 14 C 0.147325 15 C -0.023373 16 C -0.073223 17 C 0.362986 18 C -0.052760 19 C -0.087907 20 C 0.339257 21 C 0.101913 22 C 0.042317 23 C -0.191484 24 C 0.290968 25 C 0.048267 26 C -0.011133 27 C 0.050840 28 C 0.051991 29 C 0.058607 30 C 0.045041 31 C 0.262001 Electronic spatial extent (au): = 101839.4422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0927 Y= -4.9400 Z= 1.7590 Tot= 5.2447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4601 YY= -246.1477 ZZ= -218.9624 XY= -6.5157 XZ= 25.3535 YZ= -42.7246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.3967 YY= -30.2910 ZZ= -3.1056 XY= -6.5157 XZ= 25.3535 YZ= -42.7246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1144.0850 YYY= -4791.3238 ZZZ= -5252.3193 XYY= -472.3459 XXY= -1385.8498 XXZ= -1188.2690 XZZ= -63.4513 YZZ= -2332.8181 YYZ= -1888.5501 XYZ= 132.5588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7586.8108 YYYY= -71083.4442 ZZZZ= -106668.8368 XXXY= -8302.1247 XXXZ= -5538.4149 YYYX= -9409.8922 YYYZ= -35200.9481 ZZZX= -2068.7553 ZZZY= -49514.8153 XXYY= -12184.7126 XXZZ= -12797.1333 YYZZ= -34162.2048 XXYZ= -9194.3780 YYXZ= -1215.0316 ZZXY= -737.1543 N-N= 2.813638871277D+03 E-N=-9.732519514445D+03 KE= 1.741028875976D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\27-Jul-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=(vtight, max cycles=200) freq int=ultrafine EmpiricalDispersion=GD3 IOp(3/174=10000 00) IOp(3/175=928000) IOp(3/176=1287000)\\gaussian input\\0,1\S,2.2544 222741,5.3369819632,7.7661058682\F,-0.1585033255,7.3212778012,1.373378 3837\F,2.9474659652,10.156898101,4.8317776674\O,2.765408569,5.91818864 69,5.0824764589\H,1.8168583942,5.7369322593,5.0739346277\N,4.930271180 2,6.2003002333,1.5409010737\N,4.8159773148,8.2299754177,2.5379261755\N ,4.7135423242,7.2421900187,3.4526597007\N,1.8953091043,7.7064199491,8. 776918063\N,-0.1777086587,9.1806305733,15.9377258884\C,4.9473011202,7. 55326871,1.4128391226\C,4.773139805,6.0420045097,2.8380404367\C,4.4373 641708,7.5475718928,4.8289005066\C,2.9495839592,7.314134643,5.17416809 85\C,2.0504096983,8.0763247648,4.1387904625\C,1.2923614337,7.351738818 6,3.2155851011\C,0.5642376947,8.0299134684,2.2488243582\C,0.5076567221 ,9.4282408605,2.2273480273\C,1.3001551668,10.0934748145,3.1243823882\C ,2.0833190426,9.4674932382,4.045521775\C,2.5865677726,7.8339347161,6.5 02628895\C,2.2350935144,7.1087382682,7.6312270826\C,1.7990098303,5.486 9598719,9.395897603\C,1.6609901356,6.8235984587,9.7639506959\C,1.27324 44907,7.3069870587,11.0975557965\C,1.1676246744,6.4420233634,12.193876 3738\C,0.7945638761,6.919730737,13.4393374322\C,0.5214037098,8.2829718 163,13.6094117815\C,0.6298558908,9.1568648643,12.5199680413\C,1.003166 925,8.6696926902,11.278435603\C,0.1358239206,8.7793126462,14.893755701 \H,5.0656508216,8.0558040985,0.4629004547\H,4.6931158201,5.1085335726, 3.3759732999\H,1.3179431748,6.2695657203,3.1760918797\H,-0.2029353568, 9.9211562877,1.566753769\H,2.5739274015,8.9109715225,6.6285418495\H,1. 6386744992,4.6084835155,10.0055201142\H,1.3886672136,5.3850490392,12.0 849954819\H,0.716085624,6.2464163334,14.2861840854\H,0.4193221786,10.2 124270417,12.6555370182\H,1.0915541967,9.3360763106,10.4274750101\H,4. 6966379566,8.5922972172,4.9914294205\H,5.0376237742,6.9074091654,5.481 666427\\Version=ES64L-G16RevA.03\HF=-1753.1053202\RMSD=8.459e-09\RMSF= 1.377e-07\Dipole=-0.0364717,-1.9435593,0.6920282\Quadrupole=24.8295978 ,-22.5206232,-2.3089745,-4.8442661,18.8497416,-31.7646586\PG=C01 [X(C2 1H13F2N5O1S1)]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 1 hours 48 minutes 31.4 seconds. Elapsed time: 0 days 0 hours 27 minutes 10.3 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 08:11:59 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RPBE1PBE/6-31G(d, p) Freq ---------------------------------------------------------------------- 1/6=200,7=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=-13,75=-5,116=1,124=31,140=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; 1/6=200,7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-99040.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2544222741,5.3369819632,7.7661058682 F,0,-0.1585033255,7.3212778012,1.3733783837 F,0,2.9474659652,10.156898101,4.8317776674 O,0,2.765408569,5.9181886469,5.0824764589 H,0,1.8168583942,5.7369322593,5.0739346277 N,0,4.9302711802,6.2003002333,1.5409010737 N,0,4.8159773148,8.2299754177,2.5379261755 N,0,4.7135423242,7.2421900187,3.4526597007 N,0,1.8953091043,7.7064199491,8.776918063 N,0,-0.1777086587,9.1806305733,15.9377258884 C,0,4.9473011202,7.55326871,1.4128391226 C,0,4.773139805,6.0420045097,2.8380404367 C,0,4.4373641708,7.5475718928,4.8289005066 C,0,2.9495839592,7.314134643,5.1741680985 C,0,2.0504096983,8.0763247648,4.1387904625 C,0,1.2923614337,7.3517388186,3.2155851011 C,0,0.5642376947,8.0299134684,2.2488243582 C,0,0.5076567221,9.4282408605,2.2273480273 C,0,1.3001551668,10.0934748145,3.1243823882 C,0,2.0833190426,9.4674932382,4.045521775 C,0,2.5865677726,7.8339347161,6.502628895 C,0,2.2350935144,7.1087382682,7.6312270826 C,0,1.7990098303,5.4869598719,9.395897603 C,0,1.6609901356,6.8235984587,9.7639506959 C,0,1.2732444907,7.3069870587,11.0975557965 C,0,1.1676246744,6.4420233634,12.1938763738 C,0,0.7945638761,6.919730737,13.4393374322 C,0,0.5214037098,8.2829718163,13.6094117815 C,0,0.6298558908,9.1568648643,12.5199680413 C,0,1.003166925,8.6696926902,11.278435603 C,0,0.1358239206,8.7793126462,14.893755701 H,0,5.0656508216,8.0558040985,0.4629004547 H,0,4.6931158201,5.1085335726,3.3759732999 H,0,1.3179431748,6.2695657203,3.1760918797 H,0,-0.2029353568,9.9211562877,1.566753769 H,0,2.5739274015,8.9109715225,6.6285418495 H,0,1.6386744992,4.6084835155,10.0055201142 H,0,1.3886672136,5.3850490392,12.0849954819 H,0,0.716085624,6.2464163334,14.2861840854 H,0,0.4193221786,10.2124270417,12.6555370182 H,0,1.0915541967,9.3360763106,10.4274750101 H,0,4.6966379566,8.5922972172,4.9914294205 H,0,5.0376237742,6.9074091654,5.481666427 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.777 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6989 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3383 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3565 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9658 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.411 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3591 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3162 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3502 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3195 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3497 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4365 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3361 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3448 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1616 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5451 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5689 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.472 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3947 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3873 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3996 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3694 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0883 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3615 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3868 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0844 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3932 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0812 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4705 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4004 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4009 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3851 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0853 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4007 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0847 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4008 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.385 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0849 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.9617 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.3279 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3617 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.124 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7969 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.5393 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3297 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.3336 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.401 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1519 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4461 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3105 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1201 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5687 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.5369 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5332 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.9894 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.936 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.859 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.9921 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.1079 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.2801 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0742 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.3298 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 112.6931 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.421 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.6755 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.0106 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 119.0736 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.453 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.9658 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3826 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.7149 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.8121 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.3512 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 116.8646 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.2243 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.7442 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 123.5541 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.8943 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.6616 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 119.3594 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.7565 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.2822 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9555 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.562 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.4793 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.8943 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.388 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.5922 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0125 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7491 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.72 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.5244 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7894 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1872 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0234 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7443 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5049 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7469 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8258 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4899 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.6838 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.843 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.966 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1909 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.9074 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.6553 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4373 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.655 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.7309 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.614 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9035 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9715 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.175 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.9385 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.2748 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 178.8224 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -166.2509 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -48.0158 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 71.0179 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1929 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.8216 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6026 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.0837 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6492 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -174.6088 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2834 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.3522 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.832 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -178.8712 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 174.1033 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -5.5999 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.6788 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.9257 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.6917 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.9672 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 167.4283 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 47.6624 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5938 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6378 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.8277 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9523 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 67.535 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -52.0081 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.1335 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -173.2781 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 67.1789 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.9465 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -53.3469 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -172.8899 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.9847 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.9997 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3159 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.661 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.6551 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -127.36 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.3238 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.7075 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.369 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.6152 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.3083 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.5648 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.5117 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.9988 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.2038 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.5723 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 173.2228 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.5401 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 179.2495 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -171.8096 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.8997 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8878 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.9078 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 5.1307 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.8893 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.2019 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 6.3169 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.8616 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -169.6197 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.4527 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 172.8042 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 173.7233 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.8918 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7032 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.4366 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.2021 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.6582 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.687 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7529 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.3267 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.7392 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.5814 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.35 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.3954 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -171.6732 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.6988 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 1.0365 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.3698 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -178.895 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.7176 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.2559 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.3491 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.6773 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1234 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8699 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.1541 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.5925 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.1482 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9895 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.6005 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.2618 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1683 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.8896 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9697 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0276 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0828 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9442 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8589 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.1141 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 2.254422 5.336982 7.766106 2 9 0 -0.158503 7.321278 1.373378 3 9 0 2.947466 10.156898 4.831778 4 8 0 2.765409 5.918189 5.082476 5 1 0 1.816858 5.736932 5.073935 6 7 0 4.930271 6.200300 1.540901 7 7 0 4.815977 8.229975 2.537926 8 7 0 4.713542 7.242190 3.452660 9 7 0 1.895309 7.706420 8.776918 10 7 0 -0.177709 9.180631 15.937726 11 6 0 4.947301 7.553269 1.412839 12 6 0 4.773140 6.042005 2.838040 13 6 0 4.437364 7.547572 4.828901 14 6 0 2.949584 7.314135 5.174168 15 6 0 2.050410 8.076325 4.138790 16 6 0 1.292361 7.351739 3.215585 17 6 0 0.564238 8.029913 2.248824 18 6 0 0.507657 9.428241 2.227348 19 6 0 1.300155 10.093475 3.124382 20 6 0 2.083319 9.467493 4.045522 21 6 0 2.586568 7.833935 6.502629 22 6 0 2.235094 7.108738 7.631227 23 6 0 1.799010 5.486960 9.395898 24 6 0 1.660990 6.823598 9.763951 25 6 0 1.273244 7.306987 11.097556 26 6 0 1.167625 6.442023 12.193876 27 6 0 0.794564 6.919731 13.439337 28 6 0 0.521404 8.282972 13.609412 29 6 0 0.629856 9.156865 12.519968 30 6 0 1.003167 8.669693 11.278436 31 6 0 0.135824 8.779313 14.893756 32 1 0 5.065651 8.055804 0.462900 33 1 0 4.693116 5.108534 3.375973 34 1 0 1.317943 6.269566 3.176092 35 1 0 -0.202935 9.921156 1.566754 36 1 0 2.573927 8.910972 6.628542 37 1 0 1.638674 4.608484 10.005520 38 1 0 1.388667 5.385049 12.084995 39 1 0 0.716086 6.246416 14.286184 40 1 0 0.419322 10.212427 12.655537 41 1 0 1.091554 9.336076 10.427475 42 1 0 4.696638 8.592297 4.991429 43 1 0 5.037624 6.907409 5.481666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.115237 0.000000 3 F 5.685260 5.445026 0.000000 4 O 2.792987 4.927000 4.250018 0.000000 5 H 2.756666 4.484007 4.568699 0.965751 0.000000 6 N 6.830714 5.213471 5.515075 4.160405 4.731847 7 N 6.501141 5.189158 3.530739 4.002990 4.652023 8 N 5.318168 5.297782 3.676481 2.864351 3.644875 9 N 2.600950 7.692781 4.761933 4.195681 4.194892 10 N 9.352233 14.682567 11.578510 11.710760 11.569759 11 C 7.247587 5.111225 4.739975 4.571693 5.148045 12 C 5.579142 5.301215 4.923456 3.013936 3.719125 13 C 4.275409 5.754463 3.004728 2.348324 3.194606 14 C 3.333245 4.909813 2.863309 1.411026 1.944397 15 C 4.550059 3.618963 2.369330 2.461568 2.530177 16 C 5.068732 2.345136 3.635982 2.776728 2.517173 17 C 6.367810 1.338254 4.107979 4.163426 3.848125 18 C 7.104043 2.369035 3.642343 5.056646 4.841779 19 C 6.714197 3.588701 2.373363 4.838813 4.800750 20 C 5.561757 4.095407 1.356550 3.760064 3.878881 21 C 2.818061 5.840158 2.884120 2.391422 2.651611 22 C 1.776988 6.703368 4.199484 2.862651 2.931982 23 C 1.698857 8.459160 6.630118 4.441338 4.329223 24 C 2.559995 8.599997 6.090340 4.894457 4.816782 25 C 3.992767 9.829025 7.084136 6.351102 6.248568 26 C 4.691204 10.936859 8.436150 7.307484 7.184165 27 C 6.068100 12.110200 9.444804 8.644330 8.510233 28 C 6.769522 12.292585 9.297539 9.128876 9.000827 29 C 6.311096 11.324193 8.091950 8.388438 8.279392 30 C 5.000906 10.063690 6.895758 7.004726 6.910789 31 C 8.193991 13.601952 10.537859 10.552817 10.416854 32 H 8.284432 5.353530 5.290406 5.585785 6.098644 33 H 5.027194 5.696036 5.536483 2.698842 3.398649 34 H 4.776498 2.556515 4.528575 2.419282 2.033328 35 H 8.092294 2.607439 4.543235 6.098780 5.821307 36 H 3.764245 6.132703 2.218158 3.373979 3.614482 37 H 2.434098 9.225127 7.698406 5.217396 5.062181 38 H 4.405071 10.994610 8.820973 7.156461 7.032933 39 H 6.760545 12.986947 10.471711 9.434813 9.291761 40 H 7.144515 11.661035 8.222275 9.016421 8.914250 41 H 4.942459 9.359419 5.952309 6.561460 6.491556 42 H 4.925477 6.186936 2.352247 3.299817 4.056236 43 H 3.928246 6.636946 3.917945 2.510154 3.451028 6 7 8 9 10 6 N 0.000000 7 N 2.264222 0.000000 8 N 2.187996 1.350167 0.000000 9 N 7.989952 6.908649 6.041993 0.000000 10 N 15.564138 14.331618 13.548386 7.599202 0.000000 11 C 1.359122 1.319469 2.076603 7.972940 15.488265 12 C 1.316176 2.208873 1.349724 6.806060 14.351433 13 C 3.587344 2.420245 1.436514 4.698310 12.139678 14 C 4.285368 3.357374 2.465830 3.774280 11.363008 15 C 4.308376 3.199178 2.873818 4.655439 12.058146 16 C 4.167105 3.694102 3.431135 5.605156 12.936724 17 C 4.786532 4.266251 4.391635 6.670263 13.757204 18 C 5.518182 4.482625 4.895884 6.912822 13.729730 19 C 5.553554 4.022135 4.459686 6.164690 12.930551 20 C 5.005278 3.357338 3.495931 5.052013 12.108636 21 C 5.725421 4.565740 3.765169 2.380439 9.923501 22 C 6.721705 5.818922 4.860138 1.336145 8.894508 23 C 8.486143 7.978596 6.848168 2.306168 7.768278 24 C 8.871034 8.009199 7.023225 1.344809 6.859440 25 C 10.292145 9.309679 8.383572 2.435543 5.389161 26 C 11.300523 10.475907 9.466925 3.715350 4.829731 27 C 12.617228 11.693129 10.732945 4.854758 3.506983 28 C 13.016320 11.875351 11.037068 5.056978 2.591447 29 C 12.156264 10.863880 10.127120 4.208989 3.511950 30 C 10.786085 9.546066 8.777666 2.825138 4.833685 31 C 14.420012 13.223923 12.418411 6.454656 1.161565 32 H 2.150188 2.097237 3.118430 8.904832 16.377676 33 H 2.148415 3.234319 2.135132 6.614147 14.074961 34 H 3.965799 4.060382 3.542962 5.810951 13.174619 35 H 6.339972 5.384492 5.908067 7.829058 14.390061 36 H 6.227695 4.714200 4.177201 2.554797 9.711083 37 H 9.220535 8.886811 7.702675 3.342534 7.706805 38 H 11.152826 10.535017 9.435093 4.072938 5.630586 39 H 13.423998 12.600206 11.590361 5.820154 3.483687 40 H 12.648358 11.208334 10.580907 4.847916 3.491964 41 H 10.175462 8.794303 8.133339 2.454820 5.656682 42 H 4.205042 2.482982 2.047166 4.791883 11.996950 43 H 4.005142 3.234798 2.081820 4.622904 11.903630 11 12 13 14 15 11 C 0.000000 12 C 2.084574 0.000000 13 C 3.453917 2.518532 0.000000 14 C 4.265636 3.225083 1.545054 0.000000 15 C 4.012029 3.639185 2.540351 1.568902 0.000000 16 C 4.080330 3.738150 3.540082 2.565901 1.397129 17 C 4.487461 4.691888 4.678734 3.841855 2.404752 18 C 4.887677 5.480318 5.074208 4.372208 2.803815 19 C 4.762741 5.343971 4.385098 3.827136 2.379244 20 C 4.335628 4.519637 3.137086 2.580932 1.394680 21 C 5.617633 4.628317 2.511736 1.471999 2.435970 22 C 6.798678 5.527589 3.591045 2.567065 3.628697 23 C 8.826698 7.222120 5.662552 4.741876 5.865594 24 C 9.004073 7.633125 5.708512 4.792411 5.776106 25 C 10.361133 9.059197 7.026064 6.156029 7.044166 26 C 11.478309 10.034511 8.133653 7.294673 8.266478 27 C 12.739045 11.357243 9.370368 8.550596 9.455952 28 C 12.995284 11.794983 9.642248 8.831084 9.595480 29 C 12.024149 10.982207 8.731521 7.920705 8.569112 30 C 10.683286 9.610292 7.392521 6.548905 7.240396 31 C 14.366232 13.203705 11.014615 10.224205 10.946648 32 H 1.081172 3.127657 4.440158 5.217648 4.754395 33 H 3.145669 1.080344 2.850494 3.337377 4.046427 34 H 4.234288 3.479145 3.754446 2.783107 2.174322 35 H 5.670583 6.436250 6.148812 5.454207 3.885401 36 H 5.888957 5.237882 2.927450 2.192307 2.677605 37 H 9.667106 7.953152 6.577864 5.690430 6.827442 38 H 11.456874 9.868760 8.162228 7.342845 8.415643 39 H 13.613745 12.147488 10.246030 9.442318 10.397047 40 H 12.408544 11.520911 9.192516 8.412681 8.930753 41 H 9.965382 9.055634 6.762930 5.927711 6.484900 42 H 3.734799 3.338702 1.088618 2.172393 2.827675 43 H 4.120758 2.794215 1.093720 2.149393 3.477517 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.429863 1.399636 0.000000 19 C 2.743264 2.359335 1.369402 0.000000 20 C 2.406413 2.757239 2.406244 1.361505 0.000000 21 C 3.565409 4.714136 5.014151 4.262972 2.993184 22 C 4.521691 5.710568 6.129114 5.485837 4.294653 23 C 6.475365 7.685827 8.281871 7.797483 6.674728 24 C 6.579963 7.689941 8.056967 7.409869 6.314188 25 C 7.882121 8.906479 9.152400 8.446108 7.419919 26 C 9.025124 10.089080 10.425197 9.777852 8.740003 27 C 10.244977 11.247806 11.492765 10.804007 9.818134 28 C 10.463900 11.363486 11.439546 10.668656 9.762718 29 C 9.500997 10.332992 10.296922 9.465916 8.603795 30 C 8.174974 9.062883 9.096324 8.282750 7.356511 31 C 11.821811 12.674361 12.688469 11.899615 11.043120 32 H 4.723420 4.842821 5.076630 5.041284 4.870559 33 H 4.077110 5.181946 6.123502 6.035323 5.124438 34 H 1.083196 2.127609 3.396161 3.824300 3.401242 35 H 3.399480 2.151877 1.088252 2.171447 3.402508 36 H 3.965084 4.898678 4.889535 3.911514 2.687453 37 H 7.331344 8.545579 9.220045 8.806235 7.702549 38 H 9.085350 10.218868 10.690968 10.122732 9.043342 39 H 11.140556 12.169714 12.473291 11.820610 10.822007 40 H 9.902445 10.634098 10.458005 9.572509 8.800919 41 H 7.482598 8.299063 8.221406 7.345225 6.459891 42 H 4.035060 4.991482 5.087879 4.156380 2.913785 43 H 4.399948 5.632270 6.120930 5.447612 4.164668 21 22 23 24 25 21 C 0.000000 22 C 1.386787 0.000000 23 C 3.807826 2.436062 0.000000 24 C 3.537470 2.226973 1.393239 0.000000 25 C 4.807894 3.602762 2.546482 1.470549 0.000000 26 C 6.028359 4.733051 3.023157 2.508694 1.400442 27 C 7.222532 5.987069 4.405809 3.777354 2.421372 28 C 7.414371 6.328843 5.215713 4.268020 2.797719 29 C 6.464305 5.538176 4.959329 3.755396 2.420589 30 C 5.100390 4.154077 3.782473 2.476784 1.400938 31 C 8.792661 7.742227 6.620590 5.697881 4.227600 32 H 6.532488 7.764914 9.852327 9.980961 11.315430 33 H 4.652024 5.305646 6.690183 7.276090 8.726486 34 H 3.888767 4.625322 6.287279 6.620009 7.989232 35 H 6.041580 7.115583 9.217666 8.958969 9.992456 36 H 1.084446 2.090031 4.470191 3.875741 4.923071 37 H 4.855130 3.499179 1.081234 2.228360 2.933940 38 H 6.212473 4.850113 2.722134 2.744236 2.163840 39 H 8.161045 6.880366 5.066004 4.655811 3.406257 40 H 6.943519 6.178479 5.904136 4.624626 3.405594 41 H 4.460483 3.753361 4.047264 2.660276 2.144580 42 H 2.703929 3.902394 6.118718 5.926248 7.117333 43 H 2.812204 3.537700 5.275178 5.454048 6.772623 26 27 28 29 30 26 C 0.000000 27 C 1.385118 0.000000 28 C 2.410484 1.400703 0.000000 29 C 2.786736 2.424281 1.400835 0.000000 30 C 2.414040 2.788437 2.411452 1.384955 0.000000 31 C 3.717107 2.450983 1.429883 2.453871 3.719521 32 H 12.466543 13.708419 13.911598 12.894243 11.569634 33 H 9.589718 10.943054 11.497978 10.794059 9.420535 34 H 9.020686 10.297128 10.655630 9.803978 8.456221 35 H 11.265813 12.286651 12.175136 11.011384 9.865982 36 H 6.248707 7.315607 7.303409 6.208766 4.913961 37 H 2.893555 4.224392 5.266706 5.294142 4.303209 38 H 1.085315 2.131302 3.387322 3.871898 3.404120 39 H 2.149396 1.084740 2.154874 3.405535 3.873143 40 H 3.871567 3.405437 2.154784 1.084857 2.148793 41 H 3.391387 3.872757 3.399827 2.150304 1.084442 42 H 8.303786 9.454671 9.581121 8.575334 7.292062 43 H 7.761910 9.018217 9.399397 8.603846 7.279081 31 32 33 34 35 31 C 0.000000 32 H 15.266835 0.000000 33 H 12.919088 4.160671 0.000000 34 H 12.041590 4.959573 3.574876 0.000000 35 H 13.380118 5.697020 7.099713 4.270498 0.000000 36 H 8.618320 6.704859 5.434031 4.524813 5.861155 37 H 6.599183 10.709331 7.316458 7.035848 10.140453 38 H 4.580369 12.479032 9.318954 8.952985 11.564726 39 H 2.668597 14.603964 11.668087 11.126406 13.271481 40 H 2.672791 13.224968 11.420392 10.305996 11.110048 41 H 4.601203 10.803948 8.975914 7.876376 8.973873 42 H 10.903764 4.575103 3.840094 4.483984 6.123732 43 H 10.775857 5.148554 2.790803 4.422504 7.202269 36 37 38 39 40 36 H 0.000000 37 H 5.548881 0.000000 38 H 6.603776 2.233781 0.000000 39 H 8.318108 4.675262 2.457550 0.000000 40 H 6.531522 6.317721 4.956685 4.298409 0.000000 41 H 4.100005 4.777815 4.294912 4.957480 2.486794 42 H 2.699554 7.096691 8.458593 10.379808 8.925178 43 H 3.376298 6.107632 7.696520 9.830165 9.149660 41 42 43 41 H 0.000000 42 H 6.565092 0.000000 43 H 6.777235 1.787583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3332764 0.0580737 0.0551659 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2813.6693567109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2813.6388712771 Hartrees. 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 Initial guess from the checkpoint file: "/tmp/Gau-99040.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. SCF Done: E(RPBE1PBE) = -1753.10532016 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.11563065D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38866983D-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. 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 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= 1.54D+03 2.16D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.12D+02 3.91D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.77D+00 2.79D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.64D-02 1.62D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.21D-04 9.14D-04. 128 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.22D-07 3.41D-05. 65 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.06D-10 1.26D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.82D-13 4.67D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 6.18D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 843 with 132 vectors. Isotropic polarizability for W= 0.000000 394.12 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 -- -89.11904 -24.80391 -24.80316 -19.28378 -14.49491 Alpha occ. eigenvalues -- -14.43906 -14.42241 -14.40919 -14.38957 -10.35794 Alpha occ. eigenvalues -- -10.34570 -10.33588 -10.33083 -10.32277 -10.31813 Alpha occ. eigenvalues -- -10.30617 -10.30374 -10.30090 -10.30078 -10.29209 Alpha occ. eigenvalues -- -10.28835 -10.28530 -10.28296 -10.28068 -10.28058 Alpha occ. eigenvalues -- -10.27719 -10.27288 -10.26333 -10.25864 -10.25026 Alpha occ. eigenvalues -- -8.08663 -6.02353 -6.01992 -6.01745 -1.26368 Alpha occ. eigenvalues -- -1.25877 -1.12290 -1.11178 -1.03600 -0.94463 Alpha occ. eigenvalues -- -0.94025 -0.92187 -0.90953 -0.87953 -0.86810 Alpha occ. eigenvalues -- -0.86611 -0.83981 -0.80959 -0.80647 -0.78288 Alpha occ. eigenvalues -- -0.77577 -0.74881 -0.70085 -0.69062 -0.66488 Alpha occ. eigenvalues -- -0.65882 -0.64507 -0.63989 -0.62964 -0.61615 Alpha occ. eigenvalues -- -0.60519 -0.59666 -0.57960 -0.57015 -0.56177 Alpha occ. eigenvalues -- -0.55118 -0.54408 -0.53068 -0.52550 -0.51770 Alpha occ. eigenvalues -- -0.50460 -0.49256 -0.48932 -0.48490 -0.48208 Alpha occ. eigenvalues -- -0.47614 -0.46981 -0.46549 -0.45948 -0.45641 Alpha occ. eigenvalues -- -0.45122 -0.44557 -0.44144 -0.43588 -0.43279 Alpha occ. eigenvalues -- -0.42473 -0.41198 -0.40756 -0.39762 -0.39452 Alpha occ. eigenvalues -- -0.38642 -0.38052 -0.37955 -0.37220 -0.35215 Alpha occ. eigenvalues -- -0.34810 -0.34222 -0.34038 -0.33249 -0.32580 Alpha occ. eigenvalues -- -0.30336 -0.30095 -0.28843 -0.28320 -0.27658 Alpha occ. eigenvalues -- -0.27313 -0.25435 -0.20156 Alpha virt. eigenvalues -- -0.16269 -0.07931 -0.03336 -0.02269 -0.00465 Alpha virt. eigenvalues -- -0.00111 0.00620 0.01263 0.03374 0.03553 Alpha virt. eigenvalues -- 0.05219 0.06326 0.07098 0.09435 0.09967 Alpha virt. eigenvalues -- 0.10158 0.10691 0.11975 0.13470 0.13836 Alpha virt. eigenvalues -- 0.13938 0.14555 0.15259 0.16076 0.16315 Alpha virt. eigenvalues -- 0.16992 0.17330 0.17447 0.17960 0.18642 Alpha virt. eigenvalues -- 0.19408 0.19869 0.20354 0.21388 0.22161 Alpha virt. eigenvalues -- 0.23123 0.23388 0.24919 0.25629 0.26676 Alpha virt. eigenvalues -- 0.27098 0.28037 0.29078 0.29610 0.31407 Alpha virt. eigenvalues -- 0.31709 0.32734 0.33734 0.34449 0.34850 Alpha virt. eigenvalues -- 0.35790 0.36588 0.38361 0.40079 0.40503 Alpha virt. eigenvalues -- 0.41147 0.43932 0.44274 0.44911 0.46721 Alpha virt. eigenvalues -- 0.47688 0.48438 0.49425 0.49467 0.49873 Alpha virt. eigenvalues -- 0.50568 0.51259 0.52280 0.52932 0.53409 Alpha virt. eigenvalues -- 0.53577 0.53819 0.54379 0.54866 0.55666 Alpha virt. eigenvalues -- 0.56249 0.56476 0.57214 0.57315 0.57540 Alpha virt. eigenvalues -- 0.58473 0.59175 0.59499 0.60003 0.60271 Alpha virt. eigenvalues -- 0.61018 0.61521 0.62386 0.62655 0.63116 Alpha virt. eigenvalues -- 0.64090 0.64405 0.65197 0.66073 0.66675 Alpha virt. eigenvalues -- 0.66867 0.67210 0.67617 0.67874 0.68793 Alpha virt. eigenvalues -- 0.70655 0.71009 0.71351 0.71889 0.72682 Alpha virt. eigenvalues -- 0.72875 0.73047 0.73889 0.74698 0.75942 Alpha virt. eigenvalues -- 0.76433 0.76933 0.77598 0.77694 0.78437 Alpha virt. eigenvalues -- 0.78805 0.78986 0.79811 0.80289 0.81337 Alpha virt. eigenvalues -- 0.81882 0.82526 0.82822 0.83882 0.84379 Alpha virt. eigenvalues -- 0.84802 0.85427 0.85608 0.86169 0.86792 Alpha virt. eigenvalues -- 0.87125 0.87910 0.88541 0.88727 0.88924 Alpha virt. eigenvalues -- 0.89931 0.90264 0.90683 0.91305 0.92834 Alpha virt. eigenvalues -- 0.93068 0.93828 0.94583 0.95438 0.96090 Alpha virt. eigenvalues -- 0.97291 0.98680 0.98940 1.00183 1.01288 Alpha virt. eigenvalues -- 1.01603 1.02685 1.04063 1.05147 1.06158 Alpha virt. eigenvalues -- 1.07335 1.10203 1.10798 1.11368 1.12883 Alpha virt. eigenvalues -- 1.13205 1.15383 1.16104 1.16834 1.18073 Alpha virt. eigenvalues -- 1.19412 1.21175 1.21413 1.22210 1.22723 Alpha virt. eigenvalues -- 1.23187 1.24299 1.24795 1.25432 1.27371 Alpha virt. eigenvalues -- 1.27517 1.29155 1.30037 1.30656 1.31590 Alpha virt. eigenvalues -- 1.32088 1.33740 1.35051 1.35672 1.35940 Alpha virt. eigenvalues -- 1.36110 1.36795 1.37042 1.37893 1.38554 Alpha virt. eigenvalues -- 1.39025 1.40373 1.41160 1.42487 1.43173 Alpha virt. eigenvalues -- 1.43831 1.44489 1.45978 1.47148 1.47378 Alpha virt. eigenvalues -- 1.47657 1.49027 1.49971 1.50213 1.51172 Alpha virt. eigenvalues -- 1.52510 1.52674 1.53273 1.54805 1.56418 Alpha virt. eigenvalues -- 1.58116 1.59282 1.61666 1.62312 1.63826 Alpha virt. eigenvalues -- 1.66793 1.67094 1.68810 1.70367 1.71855 Alpha virt. eigenvalues -- 1.72554 1.74887 1.75799 1.76521 1.77054 Alpha virt. eigenvalues -- 1.77078 1.78644 1.79349 1.79967 1.80848 Alpha virt. eigenvalues -- 1.81921 1.82358 1.83456 1.83953 1.84615 Alpha virt. eigenvalues -- 1.85532 1.87084 1.88099 1.88536 1.88995 Alpha virt. eigenvalues -- 1.89189 1.91028 1.91331 1.92041 1.92317 Alpha virt. eigenvalues -- 1.93148 1.93421 1.94793 1.95754 1.96117 Alpha virt. eigenvalues -- 1.96463 1.97037 1.97636 1.98706 2.00032 Alpha virt. eigenvalues -- 2.00525 2.01456 2.02487 2.02732 2.03611 Alpha virt. eigenvalues -- 2.04663 2.05415 2.06148 2.06209 2.07251 Alpha virt. eigenvalues -- 2.08616 2.09414 2.10361 2.10674 2.11422 Alpha virt. eigenvalues -- 2.13082 2.13725 2.15677 2.16942 2.17169 Alpha virt. eigenvalues -- 2.19616 2.20174 2.21975 2.23077 2.24392 Alpha virt. eigenvalues -- 2.24628 2.25718 2.26445 2.27744 2.28271 Alpha virt. eigenvalues -- 2.28674 2.30621 2.31230 2.31438 2.32177 Alpha virt. eigenvalues -- 2.32684 2.32919 2.35066 2.36232 2.36789 Alpha virt. eigenvalues -- 2.38204 2.38634 2.38748 2.39852 2.40262 Alpha virt. eigenvalues -- 2.41316 2.42725 2.43804 2.44609 2.45315 Alpha virt. eigenvalues -- 2.47174 2.47846 2.48237 2.49237 2.50180 Alpha virt. eigenvalues -- 2.50402 2.51536 2.52502 2.53237 2.53600 Alpha virt. eigenvalues -- 2.55339 2.55640 2.57051 2.58065 2.59969 Alpha virt. eigenvalues -- 2.60597 2.61084 2.62123 2.63667 2.64139 Alpha virt. eigenvalues -- 2.64238 2.64459 2.64915 2.65820 2.67046 Alpha virt. eigenvalues -- 2.67790 2.68473 2.70461 2.70637 2.71107 Alpha virt. eigenvalues -- 2.72361 2.74926 2.77279 2.77571 2.79331 Alpha virt. eigenvalues -- 2.81207 2.83315 2.83510 2.83908 2.84055 Alpha virt. eigenvalues -- 2.85354 2.87868 2.89644 2.91273 2.94059 Alpha virt. eigenvalues -- 2.96032 2.96462 2.97871 2.99584 3.05017 Alpha virt. eigenvalues -- 3.05086 3.07166 3.08571 3.09898 3.13384 Alpha virt. eigenvalues -- 3.15403 3.17257 3.19268 3.19582 3.21995 Alpha virt. eigenvalues -- 3.25085 3.27436 3.31041 3.33694 3.36104 Alpha virt. eigenvalues -- 3.39345 3.41408 3.42581 3.43854 3.45304 Alpha virt. eigenvalues -- 3.50386 3.51575 3.51993 3.58608 3.68165 Alpha virt. eigenvalues -- 3.82835 3.84091 3.95525 4.05119 4.06629 Alpha virt. eigenvalues -- 4.07287 4.11254 4.12549 4.13842 4.15708 Alpha virt. eigenvalues -- 4.16269 4.18434 4.20020 4.23683 4.25699 Alpha virt. eigenvalues -- 4.30071 4.34490 4.35503 4.40806 4.42805 Alpha virt. eigenvalues -- 4.43244 4.44282 4.48388 4.54324 4.63828 Alpha virt. eigenvalues -- 4.66389 4.72017 4.79888 4.91610 5.26783 Alpha virt. eigenvalues -- 5.59788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.319212 -0.000000 -0.000003 0.021814 -0.000138 0.000000 2 F -0.000000 9.081830 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.115873 0.000009 0.000001 -0.000000 4 O 0.021814 0.000000 0.000009 8.207674 0.284690 -0.000060 5 H -0.000138 0.000001 0.000001 0.284690 0.401906 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000060 0.000005 6.726640 7 N -0.000000 0.000000 -0.000070 0.000146 0.000003 -0.063399 8 N -0.000032 -0.000000 -0.000433 -0.002098 -0.000247 -0.077659 9 N -0.073691 -0.000000 -0.000006 0.000242 0.000001 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000012 -0.000001 0.000002 0.446499 12 C 0.000006 -0.000000 -0.000011 0.002391 -0.000327 0.511715 13 C -0.000053 0.000000 -0.002527 -0.068670 0.009149 0.005738 14 C -0.002529 -0.000020 -0.001852 0.194698 -0.027144 -0.000072 15 C 0.000919 0.004287 -0.062895 -0.036197 -0.004808 -0.000141 16 C -0.000022 -0.040483 0.002183 -0.004713 0.004042 -0.000390 17 C -0.000009 0.280847 0.000038 0.000966 -0.000078 -0.000047 18 C 0.000001 -0.042066 0.002056 -0.000009 -0.000034 0.000000 19 C -0.000003 0.004091 -0.038548 -0.000086 0.000015 0.000003 20 C -0.000074 0.000078 0.255372 0.002528 0.000469 0.000024 21 C -0.079514 0.000000 -0.002511 -0.055876 -0.004100 -0.000002 22 C 0.261906 0.000000 0.000800 -0.008392 0.001562 0.000000 23 C 0.292401 0.000000 0.000000 0.000605 -0.000195 0.000000 24 C -0.077594 0.000000 -0.000000 0.000025 -0.000002 -0.000000 25 C 0.001679 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000151 -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 0.000167 -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 -0.043286 33 H 0.000031 0.000000 0.000000 0.004650 -0.000179 -0.030598 34 H -0.000075 -0.000684 -0.000013 0.008283 0.000767 0.000063 35 H -0.000000 0.000011 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004532 -0.000000 0.017958 0.002719 -0.000044 -0.000000 37 H -0.029002 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000006 -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 0.000101 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012191 0.002867 -0.000216 -0.000166 43 H 0.000970 -0.000000 0.000139 -0.001651 -0.000345 0.000094 7 8 9 10 11 12 1 S -0.000000 -0.000032 -0.073691 -0.000000 -0.000000 0.000006 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000070 -0.000433 -0.000006 0.000000 0.000012 -0.000011 4 O 0.000146 -0.002098 0.000242 0.000000 -0.000001 0.002391 5 H 0.000003 -0.000247 0.000001 0.000000 0.000002 -0.000327 6 N -0.063399 -0.077659 -0.000000 0.000000 0.446499 0.511715 7 N 6.790105 0.269060 -0.000000 0.000000 0.462070 -0.104092 8 N 0.269060 6.800222 0.000000 0.000000 -0.113862 0.352657 9 N -0.000000 0.000000 6.931125 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.692961 0.000000 0.000000 11 C 0.462070 -0.113862 0.000000 0.000000 4.711828 -0.125804 12 C -0.104092 0.352657 0.000000 0.000000 -0.125804 4.723061 13 C -0.054970 0.235903 -0.000022 0.000000 0.009961 -0.043169 14 C -0.002388 -0.046877 0.002687 -0.000000 -0.000086 -0.001560 15 C 0.000607 -0.009158 -0.000074 -0.000000 0.000467 -0.000063 16 C -0.001137 0.004576 0.000001 0.000000 0.000354 0.002590 17 C 0.000168 -0.000210 -0.000000 0.000000 0.000301 -0.000006 18 C -0.000121 0.000049 0.000000 0.000000 0.000001 0.000004 19 C 0.000008 -0.000309 -0.000001 0.000000 -0.000000 -0.000028 20 C 0.003919 -0.002461 -0.000022 0.000000 0.000041 -0.000029 21 C -0.000143 0.005296 -0.051990 0.000000 -0.000006 0.000289 22 C -0.000001 -0.000017 0.385297 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.114321 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.462929 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064884 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005029 -0.000081 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000119 -0.000122 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.094187 0.000000 0.000000 29 C -0.000000 0.000000 0.000655 -0.000039 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009647 -0.000080 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.871364 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4.962751 31 C 0.001089 0.005299 -0.040872 0.241867 -0.040927 0.004841 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 -0.000015 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.004829 0.002407 0.000064 0.000001 0.000001 -0.000193 38 H -0.036889 0.370454 -0.032574 0.003491 0.000522 0.004664 39 H 0.002722 -0.030395 0.378451 -0.036759 0.003975 0.000553 40 H 0.002785 0.000529 0.004031 -0.038235 0.379538 -0.029588 41 H -0.036220 0.004411 0.000470 0.003337 -0.033467 0.376630 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 0.000031 -0.000075 -0.000000 0.004532 2 F 0.000000 -0.000000 0.000000 -0.000684 0.000011 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017958 4 O 0.000000 0.000000 0.004650 0.008283 -0.000000 0.002719 5 H 0.000000 0.000000 -0.000179 0.000767 -0.000000 -0.000044 6 N 0.000000 -0.043286 -0.030598 0.000063 0.000000 -0.000000 7 N 0.000000 -0.050869 0.002823 -0.000079 -0.000001 -0.000011 8 N 0.000000 0.005713 -0.046322 0.000126 -0.000000 0.000046 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000708 10 N 0.871364 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405901 0.006184 -0.000030 0.000000 -0.000000 12 C 0.000000 0.006358 0.392516 0.001081 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002585 -0.000792 0.000001 -0.001376 14 C 0.000000 0.000002 -0.000425 -0.009145 0.000012 -0.024947 15 C -0.000000 0.000001 0.000123 -0.045274 0.000528 -0.008930 16 C -0.000000 0.000007 0.000049 0.358372 0.005136 -0.000230 17 C -0.000000 0.000004 -0.000000 -0.016369 -0.043217 0.000011 18 C -0.000000 0.000003 0.000000 0.006179 0.366992 -0.000018 19 C 0.000000 0.000001 0.000000 0.000142 -0.031611 0.000194 20 C 0.000000 -0.000001 -0.000006 0.003399 0.002763 -0.000239 21 C -0.000000 -0.000000 0.000040 0.000594 0.000003 0.352725 22 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000000 -0.026878 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000057 24 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000393 25 C 0.001089 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005299 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040872 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241867 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040927 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004841 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.706263 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.524594 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.501205 0.000109 0.000000 -0.000001 34 H -0.000000 0.000000 0.000109 0.545766 -0.000130 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000130 0.540029 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.477286 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000212 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005145 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005391 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000079 42 H 0.000000 -0.000024 -0.000105 -0.000003 -0.000000 0.000570 43 H 0.000000 0.000006 0.001098 -0.000010 -0.000000 0.000092 37 38 39 40 41 42 1 S -0.029002 -0.000006 -0.000000 -0.000000 0.000101 -0.000020 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 0.012191 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002867 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000166 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005223 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028267 9 N 0.004094 0.000012 0.000001 -0.000003 0.015649 0.000001 10 N 0.000000 -0.000000 0.000560 0.000514 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000159 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003911 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375151 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.030378 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005894 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000085 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000014 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 0.000079 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000738 21 C -0.000084 0.000000 0.000000 -0.000000 -0.000037 -0.000575 22 C 0.002717 -0.000004 -0.000000 0.000000 -0.000339 0.000154 23 C 0.359240 0.004408 0.000005 0.000002 0.000604 0.000000 24 C -0.006525 -0.010768 -0.000170 -0.000165 -0.011251 0.000000 25 C -0.004829 -0.036889 0.002722 0.002785 -0.036220 0.000000 26 C 0.002407 0.370454 -0.030395 0.000529 0.004411 0.000000 27 C 0.000064 -0.032574 0.378451 0.004031 0.000470 -0.000000 28 C 0.000001 0.003491 -0.036759 -0.038235 0.003337 0.000000 29 C 0.000001 0.000522 0.003975 0.379538 -0.033467 0.000000 30 C -0.000193 0.004664 0.000553 -0.029588 0.376630 -0.000000 31 C 0.000000 -0.000212 -0.005145 -0.005391 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000024 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000105 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000079 0.000570 37 H 0.479341 0.002771 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002771 0.563946 -0.004428 0.000016 -0.000139 0.000000 39 H -0.000002 -0.004428 0.528060 -0.000139 0.000014 0.000000 40 H 0.000000 0.000016 -0.000139 0.524793 -0.003941 0.000000 41 H -0.000009 -0.000139 0.000014 -0.003941 0.510727 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486364 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017939 43 1 S 0.000970 2 F -0.000000 3 F 0.000139 4 O -0.001651 5 H -0.000345 6 N 0.000094 7 N 0.002708 8 N -0.037506 9 N -0.000022 10 N 0.000000 11 C -0.000239 12 C -0.000483 13 C 0.383526 14 C -0.043371 15 C 0.006363 16 C 0.000040 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C 0.000002 21 C -0.001523 22 C 0.001036 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001098 34 H -0.000010 35 H -0.000000 36 H 0.000092 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017939 43 H 0.533512 Mulliken charges: 1 1 S 0.358862 2 F -0.287891 3 F -0.297758 4 O -0.556556 5 H 0.335247 6 N -0.474962 7 N -0.259557 8 N -0.308188 9 N -0.493624 10 N -0.470901 11 C 0.196568 12 C 0.279003 13 C -0.069953 14 C 0.147325 15 C -0.023373 16 C -0.220991 17 C 0.362986 18 C -0.212250 19 C -0.087906 20 C 0.339258 21 C -0.103442 22 C 0.042317 23 C -0.381493 24 C 0.290968 25 C 0.048267 26 C -0.145871 27 C -0.111858 28 C 0.051991 29 C -0.106648 30 C -0.128514 31 C 0.262001 32 H 0.151829 33 H 0.166331 34 H 0.147768 35 H 0.159490 36 H 0.205355 37 H 0.190009 38 H 0.134737 39 H 0.162697 40 H 0.165255 41 H 0.173556 42 H 0.196408 43 H 0.173509 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.358862 2 F -0.287891 3 F -0.297758 4 O -0.221309 6 N -0.474962 7 N -0.259557 8 N -0.308188 9 N -0.493624 10 N -0.470901 11 C 0.348396 12 C 0.445334 13 C 0.299965 14 C 0.147325 15 C -0.023373 16 C -0.073223 17 C 0.362986 18 C -0.052760 19 C -0.087906 20 C 0.339258 21 C 0.101912 22 C 0.042317 23 C -0.191484 24 C 0.290968 25 C 0.048267 26 C -0.011133 27 C 0.050840 28 C 0.051991 29 C 0.058607 30 C 0.045041 31 C 0.262001 APT charges: 1 1 S 0.155968 2 F -0.617352 3 F -0.265089 4 O -0.379386 5 H 0.157544 6 N -0.466438 7 N -0.238939 8 N -0.344389 9 N -0.190474 10 N -0.400292 11 C 0.236689 12 C 0.322833 13 C 0.411267 14 C 0.126976 15 C 0.182499 16 C -0.211397 17 C 0.643606 18 C 0.293594 19 C -0.426704 20 C 0.122695 21 C 0.185274 22 C 0.119357 23 C -0.453263 24 C 0.129752 25 C 0.162537 26 C -0.139992 27 C 0.025982 28 C -0.022741 29 C 0.010280 30 C -0.165003 31 C 0.266251 32 H 0.068027 33 H 0.095302 34 H 0.089311 35 H 0.022687 36 H 0.054783 37 H 0.123391 38 H 0.068941 39 H 0.052906 40 H 0.054694 41 H 0.098209 42 H 0.050792 43 H -0.010689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.155968 2 F -0.617352 3 F -0.265089 4 O -0.221842 6 N -0.466438 7 N -0.238939 8 N -0.344389 9 N -0.190474 10 N -0.400292 11 C 0.304717 12 C 0.418135 13 C 0.451370 14 C 0.126976 15 C 0.182499 16 C -0.122087 17 C 0.643606 18 C 0.316280 19 C -0.426704 20 C 0.122695 21 C 0.240057 22 C 0.119357 23 C -0.329871 24 C 0.129752 25 C 0.162537 26 C -0.071051 27 C 0.078889 28 C -0.022741 29 C 0.064973 30 C -0.066794 31 C 0.266251 Electronic spatial extent (au): = 101839.4422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0927 Y= -4.9400 Z= 1.7589 Tot= 5.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4601 YY= -246.1472 ZZ= -218.9628 XY= -6.5157 XZ= 25.3535 YZ= -42.7247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.3966 YY= -30.2905 ZZ= -3.1061 XY= -6.5157 XZ= 25.3535 YZ= -42.7247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1144.0851 YYY= -4791.3169 ZZZ= -5252.3233 XYY= -472.3453 XXY= -1385.8499 XXZ= -1188.2692 XZZ= -63.4523 YZZ= -2332.8202 YYZ= -1888.5495 XYZ= 132.5583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7586.8112 YYYY= -71083.3640 ZZZZ= -106668.8720 XXXY= -8302.1252 XXXZ= -5538.4155 YYYX= -9409.8838 YYYZ= -35200.9322 ZZZX= -2068.7643 ZZZY= -49514.8363 XXYY= -12184.7123 XXZZ= -12797.1357 YYZZ= -34162.2125 XXYZ= -9194.3791 YYXZ= -1215.0327 ZZXY= -737.1599 N-N= 2.813638871277D+03 E-N=-9.732519516112D+03 KE= 1.741028874137D+03 Exact polarizability: 170.054 -36.305 300.848 -20.071-101.840 711.445 Approx polarizability: 324.546-259.2901282.695 309.026********2337.163 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 --- -2.9490 -0.0016 -0.0014 -0.0011 1.3013 2.0792 Low frequencies --- 13.8930 16.6990 27.7940 Diagonal vibrational polarizability: 126.4605427 78.5090969 102.0856932 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.8406 16.6956 27.7924 Red. masses -- 9.2174 4.0803 7.9411 Frc consts -- 0.0010 0.0007 0.0036 IR Inten -- 0.4001 0.0805 1.2754 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 0.02 0.01 0.01 0.19 0.06 0.03 2 9 -0.19 0.02 0.25 -0.02 0.06 0.01 0.04 0.06 -0.08 3 9 0.15 -0.03 -0.01 0.05 -0.00 -0.00 -0.05 0.06 -0.00 4 8 0.11 -0.03 -0.00 -0.03 0.00 -0.00 -0.07 0.06 0.01 5 1 0.11 -0.03 0.03 -0.04 0.02 0.01 -0.07 0.07 0.05 6 7 -0.09 0.03 -0.13 -0.04 -0.05 -0.00 -0.08 -0.20 0.07 7 7 -0.03 0.01 -0.08 0.00 -0.05 -0.01 -0.08 -0.13 -0.07 8 7 0.02 -0.01 -0.10 -0.01 -0.04 -0.01 -0.06 -0.06 -0.00 9 7 0.12 -0.01 -0.00 0.01 0.01 0.00 0.04 0.04 0.02 10 7 -0.22 0.04 -0.11 -0.08 -0.03 -0.01 -0.21 -0.11 -0.01 11 6 -0.10 0.03 -0.10 -0.01 -0.05 -0.01 -0.09 -0.20 -0.03 12 6 -0.02 0.01 -0.12 -0.04 -0.04 -0.00 -0.06 -0.10 0.08 13 6 0.10 -0.03 -0.07 -0.00 -0.03 -0.01 -0.05 0.03 -0.02 14 6 0.12 -0.03 0.00 -0.01 -0.00 -0.00 -0.05 0.06 -0.01 15 6 0.06 -0.01 0.07 0.00 0.02 -0.00 -0.04 0.06 -0.02 16 6 -0.03 -0.00 0.13 -0.01 0.03 0.00 -0.01 0.06 -0.04 17 6 -0.10 0.01 0.19 -0.00 0.05 0.00 0.02 0.06 -0.06 18 6 -0.09 0.01 0.20 0.03 0.05 0.00 0.03 0.06 -0.08 19 6 0.00 0.00 0.14 0.04 0.03 0.00 0.01 0.06 -0.05 20 6 0.07 -0.01 0.06 0.03 0.02 -0.00 -0.03 0.06 -0.02 21 6 0.17 -0.03 0.02 0.00 0.01 -0.00 -0.03 0.07 -0.00 22 6 0.13 -0.02 0.01 0.01 0.01 0.00 0.05 0.06 0.02 23 6 0.02 -0.01 -0.01 0.04 0.01 0.01 0.23 0.04 0.04 24 6 0.05 -0.01 -0.01 0.03 0.01 0.01 0.12 0.03 0.04 25 6 0.01 0.00 -0.03 0.02 0.01 0.01 0.08 0.01 0.03 26 6 -0.08 0.01 -0.04 0.24 0.04 0.05 -0.05 -0.03 -0.01 27 6 -0.14 0.02 -0.06 0.22 0.03 0.05 -0.12 -0.06 -0.02 28 6 -0.11 0.03 -0.07 -0.02 -0.01 -0.00 -0.05 -0.05 0.02 29 6 -0.01 0.02 -0.06 -0.24 -0.04 -0.05 0.09 -0.01 0.06 30 6 0.04 0.01 -0.04 -0.21 -0.03 -0.04 0.15 0.02 0.07 31 6 -0.17 0.04 -0.09 -0.05 -0.02 -0.01 -0.14 -0.08 0.00 32 1 -0.15 0.05 -0.10 -0.01 -0.06 -0.01 -0.11 -0.27 -0.07 33 1 0.01 -0.00 -0.13 -0.05 -0.04 0.00 -0.04 -0.07 0.15 34 1 -0.05 -0.00 0.12 -0.04 0.03 0.00 -0.02 0.06 -0.02 35 1 -0.15 0.02 0.28 0.04 0.06 0.01 0.06 0.06 -0.11 36 1 0.21 -0.03 0.02 0.01 0.01 -0.00 -0.08 0.07 -0.01 37 1 -0.03 -0.01 -0.02 0.03 0.02 0.02 0.33 0.03 0.06 38 1 -0.11 -0.00 -0.03 0.44 0.08 0.09 -0.13 -0.04 -0.03 39 1 -0.21 0.02 -0.06 0.39 0.06 0.08 -0.23 -0.09 -0.05 40 1 0.01 0.03 -0.07 -0.42 -0.07 -0.09 0.15 -0.00 0.09 41 1 0.11 0.01 -0.04 -0.37 -0.05 -0.08 0.25 0.04 0.10 42 1 0.12 -0.03 -0.07 0.02 -0.03 -0.01 -0.04 0.04 -0.08 43 1 0.14 -0.05 -0.12 -0.01 -0.04 -0.01 -0.05 0.06 0.01 4 5 6 A A A Frequencies -- 31.1107 40.5415 46.3237 Red. masses -- 8.3410 6.9203 9.4389 Frc consts -- 0.0048 0.0067 0.0119 IR Inten -- 0.4803 0.7173 0.7383 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.05 -0.07 0.13 -0.06 0.04 0.04 -0.11 -0.00 2 9 -0.19 0.01 0.14 -0.17 0.09 0.02 0.13 0.13 -0.11 3 9 -0.00 0.06 -0.07 0.02 -0.06 -0.03 -0.17 0.03 0.23 4 8 0.05 0.06 -0.02 -0.13 -0.05 -0.05 0.03 -0.01 -0.06 5 1 0.05 0.04 -0.05 -0.13 -0.04 0.01 0.03 -0.03 -0.07 6 7 0.30 -0.19 0.15 0.13 0.09 0.00 0.10 -0.08 0.05 7 7 0.05 -0.10 -0.06 0.19 0.03 0.12 -0.15 -0.03 -0.06 8 7 0.07 -0.02 0.03 -0.01 -0.02 0.05 0.00 0.00 -0.01 9 7 -0.02 0.04 -0.04 -0.07 -0.06 -0.02 0.00 -0.11 -0.01 10 7 0.08 -0.09 0.03 -0.04 0.11 -0.07 0.05 0.25 -0.13 11 6 0.18 -0.20 0.01 0.27 0.09 0.10 -0.08 -0.08 -0.03 12 6 0.23 -0.07 0.16 -0.04 0.02 -0.02 0.15 -0.02 0.06 13 6 0.02 0.09 -0.01 -0.09 -0.08 0.04 -0.01 0.04 -0.02 14 6 0.02 0.06 -0.03 -0.11 -0.05 -0.03 0.00 -0.01 -0.01 15 6 -0.01 0.04 -0.02 -0.06 -0.02 -0.04 -0.02 0.02 0.04 16 6 -0.06 0.03 0.03 -0.11 0.02 -0.03 0.06 0.05 -0.05 17 6 -0.14 0.02 0.08 -0.11 0.06 -0.01 0.04 0.10 -0.01 18 6 -0.16 0.02 0.09 -0.04 0.06 -0.01 -0.08 0.10 0.14 19 6 -0.11 0.03 0.03 0.01 0.02 -0.02 -0.15 0.07 0.22 20 6 -0.04 0.04 -0.02 -0.01 -0.02 -0.03 -0.12 0.03 0.17 21 6 0.00 0.06 -0.03 -0.13 -0.06 -0.03 0.00 -0.08 0.01 22 6 -0.02 0.06 -0.04 -0.05 -0.06 -0.01 0.02 -0.11 -0.01 23 6 -0.06 0.03 -0.07 0.18 -0.05 0.06 0.03 -0.11 0.00 24 6 -0.04 0.03 -0.05 0.05 -0.05 0.02 0.01 -0.11 -0.01 25 6 -0.03 0.01 -0.04 0.04 -0.03 0.01 -0.00 -0.07 -0.02 26 6 -0.01 -0.01 -0.05 0.00 -0.00 0.02 0.01 -0.01 0.02 27 6 0.02 -0.04 -0.04 -0.01 0.03 0.00 0.01 0.06 -0.00 28 6 0.02 -0.04 -0.01 0.00 0.03 -0.03 0.01 0.06 -0.08 29 6 -0.01 -0.02 0.00 0.04 0.01 -0.04 -0.01 0.01 -0.12 30 6 -0.03 0.00 -0.01 0.05 -0.02 -0.03 -0.01 -0.06 -0.10 31 6 0.05 -0.07 0.01 -0.02 0.07 -0.05 0.03 0.15 -0.10 32 1 0.20 -0.29 -0.03 0.43 0.15 0.14 -0.17 -0.12 -0.06 33 1 0.28 -0.03 0.25 -0.19 -0.01 -0.09 0.29 -0.00 0.12 34 1 -0.05 0.03 0.03 -0.18 0.02 -0.02 0.15 0.06 -0.15 35 1 -0.22 0.01 0.14 -0.03 0.09 0.01 -0.10 0.10 0.17 36 1 0.01 0.06 -0.03 -0.19 -0.05 -0.05 -0.02 -0.08 0.06 37 1 -0.08 0.03 -0.09 0.30 -0.04 0.09 0.05 -0.11 0.01 38 1 -0.00 -0.01 -0.08 -0.03 -0.01 0.04 0.01 -0.02 0.07 39 1 0.04 -0.05 -0.05 -0.05 0.04 0.01 0.02 0.10 0.03 40 1 -0.01 -0.02 0.03 0.05 0.02 -0.07 -0.01 0.01 -0.18 41 1 -0.05 0.02 -0.00 0.08 -0.04 -0.04 -0.02 -0.11 -0.13 42 1 -0.03 0.11 -0.08 -0.06 -0.09 0.10 -0.06 0.05 -0.04 43 1 0.02 0.16 0.06 -0.14 -0.12 0.05 0.02 0.08 -0.00 7 8 9 A A A Frequencies -- 58.5035 67.9508 89.2157 Red. masses -- 9.1749 6.4624 8.4421 Frc consts -- 0.0185 0.0176 0.0396 IR Inten -- 0.3498 1.1192 0.2082 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 0.00 0.04 0.08 0.03 0.00 -0.05 -0.02 -0.11 2 9 -0.05 0.02 0.06 0.08 -0.03 -0.02 -0.04 -0.09 0.11 3 9 0.13 -0.01 -0.07 -0.09 0.05 0.07 -0.02 0.11 -0.05 4 8 0.05 0.02 0.01 0.03 0.03 0.02 0.06 0.10 0.05 5 1 0.05 -0.01 0.07 0.02 0.04 0.02 0.06 0.08 -0.01 6 7 -0.06 -0.01 0.04 -0.17 -0.06 -0.05 -0.22 -0.05 0.14 7 7 -0.15 0.01 -0.01 0.30 -0.05 -0.02 0.11 0.02 0.06 8 7 0.01 0.02 0.03 -0.00 -0.04 -0.04 0.03 0.07 0.11 9 7 -0.20 -0.03 -0.05 -0.01 0.03 -0.01 0.02 -0.08 0.04 10 7 0.34 0.06 0.07 0.15 -0.02 0.05 -0.05 0.24 -0.19 11 6 -0.19 -0.01 0.00 0.19 -0.06 -0.02 -0.04 -0.05 0.08 12 6 0.06 0.01 0.06 -0.27 -0.05 -0.06 -0.17 0.03 0.16 13 6 0.02 0.03 0.03 0.03 0.01 -0.04 0.01 0.15 0.08 14 6 0.02 0.02 0.02 0.04 0.03 0.00 0.01 0.11 0.05 15 6 0.02 0.01 0.01 0.02 0.02 0.01 0.01 0.07 0.02 16 6 -0.03 0.01 0.05 0.07 -0.00 -0.01 -0.00 0.03 0.07 17 6 0.01 0.01 0.02 0.02 -0.01 0.02 -0.00 -0.03 0.03 18 6 0.09 0.02 -0.04 -0.10 -0.02 0.09 0.05 -0.03 -0.09 19 6 0.14 0.01 -0.08 -0.14 0.00 0.11 0.07 0.01 -0.13 20 6 0.09 0.01 -0.04 -0.07 0.02 0.06 0.02 0.07 -0.06 21 6 -0.05 0.02 -0.00 0.06 0.03 0.01 -0.02 0.07 0.05 22 6 -0.05 -0.00 -0.01 0.04 0.03 -0.00 -0.01 -0.01 0.00 23 6 0.11 -0.02 0.01 0.01 0.02 -0.02 -0.02 -0.11 -0.09 24 6 -0.12 -0.04 -0.03 -0.04 0.02 -0.02 0.02 -0.13 -0.01 25 6 -0.20 -0.05 -0.05 -0.09 0.01 -0.03 0.05 -0.14 0.00 26 6 -0.19 -0.04 -0.04 -0.08 -0.00 -0.04 0.06 -0.10 0.03 27 6 -0.11 -0.02 -0.03 -0.06 -0.01 -0.03 0.05 -0.05 0.01 28 6 -0.06 -0.01 -0.02 -0.04 -0.01 -0.01 0.05 -0.04 -0.05 29 6 -0.14 -0.03 -0.04 -0.08 -0.01 -0.01 0.06 -0.08 -0.08 30 6 -0.21 -0.05 -0.06 -0.10 0.00 -0.02 0.06 -0.13 -0.05 31 6 0.13 0.02 0.02 0.05 -0.01 0.02 0.01 0.06 -0.10 32 1 -0.31 -0.03 -0.02 0.37 -0.08 -0.01 -0.02 -0.11 0.05 33 1 0.18 0.02 0.09 -0.54 -0.03 -0.08 -0.27 0.07 0.20 34 1 -0.09 0.01 0.10 0.15 0.00 -0.06 -0.03 0.02 0.13 35 1 0.11 0.03 -0.06 -0.15 -0.04 0.13 0.08 -0.06 -0.14 36 1 -0.15 0.02 -0.02 0.05 0.03 0.01 -0.03 0.06 0.10 37 1 0.24 -0.03 0.03 0.01 0.02 -0.02 -0.04 -0.14 -0.13 38 1 -0.21 -0.05 -0.04 -0.08 -0.00 -0.05 0.05 -0.11 0.06 39 1 -0.08 -0.01 -0.02 -0.04 -0.02 -0.03 0.05 -0.02 0.04 40 1 -0.12 -0.03 -0.04 -0.08 -0.01 -0.00 0.06 -0.08 -0.12 41 1 -0.24 -0.06 -0.07 -0.12 0.01 -0.02 0.07 -0.17 -0.08 42 1 0.02 0.03 0.03 0.04 0.02 -0.10 -0.02 0.16 0.02 43 1 0.02 0.03 0.03 0.05 0.04 -0.02 0.02 0.20 0.13 10 11 12 A A A Frequencies -- 102.3119 129.7891 139.0022 Red. masses -- 6.6096 7.8668 9.7331 Frc consts -- 0.0408 0.0781 0.1108 IR Inten -- 1.5776 1.7175 0.9181 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.02 0.08 -0.06 -0.02 -0.04 -0.01 2 9 -0.04 -0.02 0.04 0.06 -0.02 -0.07 -0.17 0.02 0.07 3 9 -0.10 0.04 0.07 0.09 0.02 -0.16 -0.20 -0.00 0.18 4 8 -0.02 0.03 0.01 -0.19 0.02 0.05 -0.03 -0.03 -0.03 5 1 -0.02 0.01 0.12 -0.21 0.13 0.01 -0.04 -0.01 -0.06 6 7 0.18 -0.02 -0.08 0.06 0.05 -0.02 -0.10 0.02 0.09 7 7 -0.02 0.01 -0.16 -0.07 -0.02 0.11 0.02 0.01 0.14 8 7 -0.13 0.03 -0.14 0.00 -0.08 0.05 0.10 -0.01 0.13 9 7 0.14 -0.03 0.09 0.24 0.05 0.10 0.28 0.00 0.01 10 7 0.08 0.11 0.03 0.16 0.21 -0.03 0.18 -0.27 0.08 11 6 0.16 -0.03 -0.12 -0.04 0.06 0.07 -0.09 0.03 0.11 12 6 0.00 0.02 -0.10 0.07 -0.04 -0.03 0.02 -0.00 0.10 13 6 -0.07 0.06 -0.13 -0.02 -0.15 0.05 0.01 -0.03 0.10 14 6 -0.03 0.03 0.02 -0.05 0.01 0.01 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.03 0.02 -0.02 -0.06 16 6 -0.10 0.02 0.09 0.03 0.01 -0.05 0.01 -0.01 -0.06 17 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.15 -0.00 -0.16 -0.14 -0.01 0.06 0.09 0.00 -0.12 19 6 0.13 0.01 -0.15 -0.13 -0.00 0.04 0.07 -0.00 -0.09 20 6 -0.02 0.03 0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.10 -0.01 0.07 0.06 0.07 0.02 0.06 -0.04 -0.01 22 6 0.12 -0.02 0.08 0.13 0.09 0.05 0.16 -0.04 0.00 23 6 -0.06 -0.04 0.03 0.04 0.02 -0.04 0.01 0.01 -0.01 24 6 0.03 -0.04 0.06 0.15 0.01 0.04 0.15 0.03 -0.01 25 6 -0.03 -0.04 0.05 0.05 -0.05 0.04 0.07 0.07 -0.06 26 6 -0.05 -0.04 0.06 -0.03 -0.08 0.01 -0.01 0.08 -0.07 27 6 -0.07 -0.02 0.05 -0.12 -0.10 -0.00 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.14 -0.10 -0.00 -0.12 0.09 -0.14 29 6 -0.08 -0.04 0.02 -0.13 -0.10 0.00 -0.09 0.08 -0.15 30 6 -0.06 -0.05 0.03 -0.04 -0.07 0.03 0.00 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.00 -0.01 -0.00 -0.08 32 1 0.28 -0.05 -0.12 -0.08 0.13 0.10 -0.18 0.04 0.11 33 1 -0.04 0.03 -0.08 0.14 -0.08 -0.08 0.06 -0.01 0.09 34 1 -0.18 0.02 0.17 0.09 0.01 -0.08 -0.03 -0.01 -0.05 35 1 0.29 0.01 -0.30 -0.21 -0.03 0.12 0.18 0.02 -0.19 36 1 0.14 -0.01 0.10 0.15 0.08 0.00 0.08 -0.04 0.00 37 1 -0.16 -0.04 -0.00 -0.05 -0.00 -0.09 -0.12 0.03 -0.02 38 1 -0.04 -0.03 0.07 0.01 -0.07 0.01 0.02 0.08 -0.04 39 1 -0.07 -0.01 0.06 -0.14 -0.11 -0.01 -0.14 0.11 -0.10 40 1 -0.08 -0.04 0.01 -0.17 -0.11 0.00 -0.12 0.08 -0.18 41 1 -0.05 -0.06 0.03 -0.01 -0.06 0.04 0.04 0.05 -0.13 42 1 -0.09 0.08 -0.18 0.10 -0.19 0.13 -0.01 -0.03 0.14 43 1 0.01 0.11 -0.16 -0.11 -0.26 0.03 -0.06 -0.04 0.14 13 14 15 A A A Frequencies -- 158.2694 163.8574 177.7896 Red. masses -- 8.0040 9.0300 9.3947 Frc consts -- 0.1181 0.1428 0.1750 IR Inten -- 5.5028 5.3714 1.4892 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.10 -0.08 -0.01 0.07 0.01 0.03 -0.12 0.10 2 9 -0.01 -0.10 0.16 -0.20 0.11 -0.00 -0.08 -0.07 0.10 3 9 -0.15 0.07 0.21 -0.14 -0.13 0.17 -0.10 0.28 -0.10 4 8 -0.18 0.02 0.10 0.15 -0.07 -0.06 -0.07 0.03 -0.19 5 1 -0.21 0.14 0.12 0.16 -0.13 -0.16 -0.09 0.11 0.00 6 7 0.09 0.05 -0.09 -0.08 -0.01 -0.01 -0.04 0.01 -0.08 7 7 -0.08 -0.06 0.09 0.07 0.00 -0.01 0.04 -0.04 0.03 8 7 -0.04 -0.14 -0.00 0.13 0.01 0.01 0.14 -0.09 -0.00 9 7 -0.13 0.07 -0.05 -0.00 0.10 -0.03 -0.01 -0.09 0.00 10 7 -0.08 0.03 -0.12 -0.01 0.33 -0.06 -0.09 0.02 0.08 11 6 -0.00 0.06 0.03 -0.05 -0.01 -0.02 -0.06 0.02 -0.01 12 6 0.06 -0.08 -0.11 0.04 0.01 0.01 0.09 -0.06 -0.07 13 6 0.00 -0.20 0.02 0.07 0.02 -0.01 0.09 -0.11 0.00 14 6 -0.01 0.00 0.05 0.05 -0.05 -0.07 0.05 0.01 -0.06 15 6 0.03 0.04 0.06 0.06 -0.10 -0.13 0.15 0.14 -0.13 16 6 0.06 0.00 0.08 0.06 -0.06 -0.17 0.19 0.11 -0.14 17 6 0.06 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.06 18 6 0.11 -0.04 -0.03 0.06 0.02 -0.05 -0.09 0.02 -0.07 19 6 0.07 0.00 -0.01 0.06 -0.03 -0.01 -0.07 0.04 -0.11 20 6 -0.01 0.03 0.08 0.00 -0.10 -0.02 0.03 0.15 -0.11 21 6 0.03 0.09 0.01 -0.01 -0.02 -0.08 0.06 -0.09 -0.00 22 6 -0.04 0.10 -0.03 -0.00 0.06 -0.03 0.04 -0.10 0.02 23 6 0.01 0.04 -0.09 0.00 0.10 -0.00 -0.08 -0.06 0.07 24 6 -0.09 0.03 -0.07 0.00 0.11 -0.01 -0.08 -0.05 0.03 25 6 -0.05 -0.01 -0.07 0.00 0.03 0.03 -0.08 -0.02 0.04 26 6 0.01 -0.03 -0.08 0.01 -0.05 -0.02 -0.05 0.01 0.08 27 6 0.09 -0.04 -0.05 -0.00 -0.16 0.03 0.02 0.04 0.10 28 6 0.11 -0.04 -0.03 -0.03 -0.18 0.13 0.04 0.04 0.11 29 6 0.08 -0.02 -0.02 -0.04 -0.11 0.18 0.02 0.02 0.08 30 6 -0.00 -0.00 -0.04 -0.03 0.01 0.14 -0.04 -0.01 0.06 31 6 0.05 -0.03 -0.06 -0.02 -0.07 0.09 0.00 0.04 0.10 32 1 -0.01 0.16 0.08 -0.13 -0.02 -0.03 -0.16 0.07 0.00 33 1 0.11 -0.14 -0.20 0.06 0.01 0.02 0.15 -0.09 -0.12 34 1 0.06 0.00 0.11 0.03 -0.06 -0.21 0.27 0.11 -0.13 35 1 0.15 -0.06 -0.08 0.07 0.05 -0.04 -0.17 -0.02 -0.01 36 1 0.07 0.09 -0.01 -0.05 -0.01 -0.14 0.06 -0.09 0.04 37 1 0.06 0.03 -0.10 -0.00 0.11 0.01 -0.12 -0.05 0.08 38 1 -0.01 -0.03 -0.12 0.04 -0.03 -0.09 -0.07 0.01 0.10 39 1 0.12 -0.05 -0.06 0.02 -0.24 -0.03 0.05 0.04 0.10 40 1 0.10 -0.02 0.02 -0.06 -0.12 0.26 0.05 0.02 0.07 41 1 -0.03 0.00 -0.04 -0.05 0.08 0.20 -0.07 -0.01 0.06 42 1 0.14 -0.24 0.08 0.01 0.04 -0.01 0.16 -0.13 0.04 43 1 -0.08 -0.32 -0.02 0.07 0.06 0.03 0.01 -0.18 0.01 16 17 18 A A A Frequencies -- 192.9749 222.0862 246.2036 Red. masses -- 7.5820 7.3147 6.9746 Frc consts -- 0.1664 0.2126 0.2491 IR Inten -- 0.6949 3.6534 1.1501 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.02 -0.03 -0.01 -0.08 0.13 0.00 -0.06 0.11 2 9 0.03 -0.08 0.13 0.13 -0.06 -0.01 -0.06 -0.03 0.10 3 9 -0.01 0.09 0.05 0.01 0.10 -0.05 0.06 -0.00 0.02 4 8 0.02 0.01 -0.04 -0.01 -0.04 -0.15 -0.10 0.01 0.09 5 1 0.01 0.02 -0.11 -0.01 -0.06 0.11 -0.11 0.07 0.01 6 7 0.02 -0.01 -0.06 -0.04 0.00 0.04 0.08 -0.01 0.08 7 7 -0.01 -0.01 -0.06 0.03 -0.00 0.05 -0.13 0.05 -0.06 8 7 -0.02 -0.01 -0.05 0.05 -0.01 0.04 -0.24 0.10 -0.03 9 7 -0.16 -0.01 -0.06 0.03 0.04 -0.10 0.06 0.01 0.00 10 7 0.16 0.02 0.06 0.05 0.11 -0.13 0.02 0.01 -0.11 11 6 0.02 -0.01 -0.05 -0.02 0.00 0.04 0.07 -0.02 0.00 12 6 -0.00 -0.01 -0.06 0.01 -0.00 0.04 -0.13 0.07 0.07 13 6 0.03 -0.01 -0.03 -0.02 -0.01 0.02 -0.09 0.06 0.00 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 -0.05 0.01 0.04 15 6 0.08 0.05 0.01 -0.10 0.06 0.12 0.14 -0.00 -0.10 16 6 0.11 0.02 0.02 -0.18 0.05 0.19 0.28 -0.01 -0.19 17 6 0.06 -0.01 0.04 -0.04 0.01 0.07 0.09 -0.01 -0.04 18 6 0.03 -0.02 0.03 0.01 0.01 -0.02 -0.03 -0.02 0.07 19 6 0.04 0.02 0.00 -0.01 0.03 -0.01 0.03 -0.02 0.02 20 6 0.05 0.05 0.02 -0.05 0.07 0.05 0.11 -0.00 -0.04 21 6 -0.13 -0.02 -0.04 0.03 -0.11 -0.03 -0.06 -0.01 0.02 22 6 -0.24 -0.02 -0.08 0.02 -0.09 -0.03 0.04 -0.05 0.03 23 6 0.27 0.01 0.09 -0.06 0.09 0.09 -0.08 0.03 0.07 24 6 0.16 0.01 0.04 -0.00 0.12 -0.05 -0.01 0.05 -0.00 25 6 0.19 0.02 0.05 0.03 0.15 -0.08 -0.02 0.07 -0.05 26 6 0.09 0.02 0.04 0.06 0.03 -0.18 0.01 0.00 -0.10 27 6 -0.12 -0.01 -0.01 0.03 -0.13 -0.14 0.03 -0.06 -0.09 28 6 -0.20 -0.02 -0.03 -0.01 -0.15 -0.04 0.03 -0.07 -0.06 29 6 -0.11 -0.02 -0.02 -0.02 -0.03 0.06 0.01 -0.00 -0.01 30 6 0.10 0.01 0.03 0.01 0.13 0.01 -0.01 0.06 -0.03 31 6 -0.11 -0.01 -0.01 0.00 -0.15 -0.04 0.04 -0.08 -0.07 32 1 0.03 -0.01 -0.05 -0.05 0.01 0.04 0.21 -0.08 -0.01 33 1 -0.00 -0.01 -0.06 0.01 -0.00 0.04 -0.20 0.11 0.13 34 1 0.14 0.03 0.02 -0.21 0.05 0.24 0.36 -0.01 -0.23 35 1 -0.02 -0.04 0.07 0.08 0.01 -0.10 -0.14 -0.02 0.19 36 1 -0.14 -0.02 -0.03 0.05 -0.11 -0.01 -0.13 -0.02 0.05 37 1 0.51 0.02 0.17 -0.11 0.15 0.15 -0.16 0.06 0.09 38 1 0.12 0.02 0.07 0.12 0.06 -0.29 0.04 0.02 -0.17 39 1 -0.20 -0.02 -0.02 0.04 -0.21 -0.20 0.04 -0.09 -0.11 40 1 -0.16 -0.02 -0.04 -0.04 -0.05 0.20 0.00 -0.02 0.07 41 1 0.16 0.01 0.04 0.00 0.21 0.07 -0.02 0.08 -0.02 42 1 0.03 -0.01 -0.04 -0.06 -0.00 0.03 -0.13 0.07 0.01 43 1 0.05 -0.01 -0.06 -0.04 0.01 0.05 0.01 0.07 -0.08 19 20 21 A A A Frequencies -- 278.0439 286.9235 296.2414 Red. masses -- 9.4411 6.5781 6.6866 Frc consts -- 0.4300 0.3191 0.3457 IR Inten -- 1.9149 1.4946 1.5105 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.14 -0.16 -0.02 0.06 -0.01 0.04 -0.05 2 9 -0.10 0.17 -0.12 -0.02 0.04 -0.04 0.01 0.02 0.02 3 9 -0.09 0.11 -0.12 -0.02 0.01 -0.03 -0.03 0.13 -0.04 4 8 0.23 0.01 0.33 -0.02 0.01 0.13 0.32 -0.10 -0.12 5 1 0.25 -0.10 0.22 -0.03 0.07 -0.05 0.38 -0.38 -0.20 6 7 0.03 0.03 -0.10 -0.02 -0.00 -0.02 0.08 0.03 0.00 7 7 -0.02 -0.07 0.07 0.05 0.00 -0.03 -0.16 -0.07 0.14 8 7 -0.00 -0.13 -0.00 0.08 0.01 -0.01 -0.24 -0.13 0.04 9 7 -0.14 -0.00 0.04 0.04 0.02 0.04 0.11 0.03 0.02 10 7 0.12 -0.04 -0.10 -0.12 -0.04 -0.11 -0.06 -0.00 0.01 11 6 -0.00 0.03 0.01 -0.02 -0.00 -0.03 0.05 0.04 0.11 12 6 0.03 -0.09 -0.10 0.05 0.01 -0.01 -0.13 -0.09 -0.03 13 6 0.08 -0.03 0.01 0.04 0.01 -0.01 -0.04 -0.01 0.04 14 6 0.08 0.05 0.11 0.03 0.01 0.03 0.01 -0.06 -0.00 15 6 0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.02 0.00 0.02 16 6 -0.02 -0.01 -0.04 -0.02 -0.00 -0.00 0.01 0.02 0.02 17 6 -0.02 0.02 -0.05 -0.02 0.00 -0.01 0.02 0.02 0.01 18 6 -0.02 0.02 -0.07 -0.01 0.00 -0.02 0.01 0.02 -0.00 19 6 -0.06 -0.01 -0.04 -0.02 -0.00 -0.01 0.01 0.01 0.00 20 6 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.03 0.07 0.10 0.06 0.01 0.05 -0.12 -0.05 -0.06 22 6 -0.05 0.01 0.07 -0.04 -0.00 0.02 0.02 0.02 -0.00 23 6 -0.13 -0.01 0.09 0.30 0.03 0.16 0.05 0.02 -0.03 24 6 -0.09 -0.01 0.04 0.13 0.03 0.06 0.08 0.01 0.00 25 6 0.07 -0.01 0.03 -0.10 -0.00 -0.02 -0.03 -0.01 -0.01 26 6 0.13 -0.03 0.00 -0.18 -0.05 -0.08 -0.08 -0.01 -0.01 27 6 0.00 -0.04 -0.04 0.02 -0.03 -0.03 -0.01 0.01 0.01 28 6 -0.09 -0.05 -0.13 0.22 0.00 -0.01 0.07 0.02 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.01 -0.03 -0.01 -0.00 0.01 30 6 0.13 0.00 -0.03 -0.18 -0.02 -0.07 -0.08 -0.01 -0.01 31 6 -0.08 -0.05 -0.15 0.21 -0.01 -0.02 0.07 0.02 0.04 32 1 -0.02 0.12 0.06 -0.06 -0.01 -0.04 0.16 0.12 0.17 33 1 0.06 -0.14 -0.19 0.07 0.01 -0.00 -0.17 -0.14 -0.12 34 1 -0.05 -0.01 0.00 -0.03 -0.01 -0.01 -0.01 0.02 0.02 35 1 -0.02 0.00 -0.09 0.02 -0.00 -0.05 0.00 0.02 0.01 36 1 -0.05 0.07 0.12 0.16 0.00 0.10 -0.19 -0.04 -0.16 37 1 -0.16 0.01 0.10 0.48 0.05 0.23 0.04 0.01 -0.05 38 1 0.21 -0.01 0.00 -0.32 -0.07 -0.13 -0.13 -0.02 -0.02 39 1 -0.02 -0.00 -0.02 0.01 -0.03 -0.03 -0.01 0.00 0.00 40 1 0.02 -0.01 -0.06 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 41 1 0.20 -0.04 -0.05 -0.28 -0.05 -0.10 -0.12 -0.01 -0.01 42 1 0.15 -0.03 -0.11 0.04 0.01 -0.01 -0.04 0.01 -0.11 43 1 0.08 -0.01 0.03 0.04 0.01 -0.01 -0.00 0.04 0.05 22 23 24 A A A Frequencies -- 315.4146 343.9394 356.3525 Red. masses -- 10.0905 6.6702 5.5520 Frc consts -- 0.5915 0.4649 0.4154 IR Inten -- 2.2732 4.7494 4.9123 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.21 -0.17 -0.00 0.06 -0.05 -0.03 0.00 0.01 2 9 -0.03 0.07 -0.04 -0.06 0.13 -0.06 -0.03 -0.03 -0.02 3 9 -0.03 0.02 -0.04 -0.06 0.23 -0.09 0.03 -0.17 0.03 4 8 0.00 0.05 0.34 -0.08 -0.21 -0.02 0.04 0.14 -0.21 5 1 -0.01 0.13 -0.10 -0.10 -0.13 0.03 0.03 0.16 -0.11 6 7 0.03 0.02 0.02 -0.00 -0.02 0.11 0.04 0.02 0.04 7 7 -0.06 -0.01 0.04 -0.02 0.08 -0.06 -0.10 -0.02 0.09 8 7 -0.08 -0.02 0.01 -0.05 0.13 -0.01 -0.13 -0.04 0.03 9 7 0.02 -0.13 -0.18 -0.10 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.05 0.12 0.16 0.02 -0.00 0.01 0.03 -0.00 -0.01 11 6 0.02 0.02 0.04 0.02 -0.03 -0.00 0.02 0.02 0.08 12 6 -0.04 -0.01 0.01 -0.05 0.10 0.11 -0.08 -0.03 0.02 13 6 0.02 0.00 0.01 -0.02 -0.08 0.02 0.05 0.01 0.02 14 6 0.05 0.07 0.05 0.04 -0.22 0.03 0.08 0.10 0.01 15 6 0.01 -0.01 0.01 0.05 -0.07 0.05 -0.02 0.03 -0.02 16 6 -0.02 -0.02 0.01 0.01 -0.04 0.02 0.01 0.01 -0.05 17 6 -0.01 -0.00 0.00 0.01 -0.04 0.01 -0.03 -0.00 -0.04 18 6 0.01 -0.01 -0.02 0.05 -0.05 0.00 -0.03 0.00 -0.05 19 6 -0.02 0.01 -0.01 0.01 -0.11 0.04 -0.05 0.02 -0.03 20 6 -0.02 -0.01 -0.02 0.04 -0.05 0.05 -0.05 0.00 -0.02 21 6 0.12 0.04 0.02 0.25 -0.11 0.03 0.33 0.01 0.12 22 6 0.05 -0.15 -0.15 -0.02 0.04 0.01 -0.00 0.01 0.01 23 6 0.12 -0.06 -0.11 0.06 0.02 -0.03 0.09 0.00 0.05 24 6 0.04 -0.03 -0.12 -0.04 0.01 -0.02 -0.05 -0.00 0.00 25 6 0.01 0.14 -0.11 -0.00 -0.03 0.01 -0.01 0.00 0.00 26 6 0.00 0.16 -0.10 0.02 -0.02 0.03 0.02 0.00 0.00 27 6 0.01 0.03 -0.04 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.04 0.00 0.15 -0.03 0.01 -0.01 -0.02 -0.01 -0.02 29 6 -0.04 0.03 0.16 0.01 -0.01 -0.01 0.01 0.00 -0.00 30 6 -0.03 0.14 0.07 0.03 -0.03 0.01 0.03 0.01 0.00 31 6 -0.05 -0.03 0.21 -0.04 0.02 -0.01 -0.03 -0.01 -0.03 32 1 0.05 0.03 0.06 0.07 -0.12 -0.04 0.09 0.05 0.11 33 1 -0.05 -0.02 -0.00 -0.10 0.16 0.21 -0.12 -0.04 -0.01 34 1 -0.02 -0.02 0.01 0.01 -0.05 0.02 0.05 0.02 -0.08 35 1 0.03 -0.03 -0.06 0.08 -0.03 -0.02 0.01 0.00 -0.10 36 1 0.15 0.02 0.18 0.56 -0.09 -0.06 0.63 0.00 0.23 37 1 0.18 -0.05 -0.07 0.16 0.01 -0.02 0.22 0.00 0.08 38 1 0.00 0.16 -0.14 0.02 -0.02 0.05 0.03 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.03 0.01 0.01 40 1 -0.05 0.02 0.20 0.02 -0.00 -0.03 0.02 0.01 0.01 41 1 -0.08 0.28 0.17 0.05 -0.04 -0.00 0.05 0.01 0.01 42 1 0.07 -0.00 -0.02 -0.13 -0.08 0.19 0.17 -0.01 -0.02 43 1 0.03 -0.01 -0.00 0.09 -0.11 -0.11 0.01 -0.05 -0.01 25 26 27 A A A Frequencies -- 368.6093 397.5761 407.3351 Red. masses -- 7.9409 4.5939 2.9084 Frc consts -- 0.6357 0.4278 0.2843 IR Inten -- 1.5949 9.4566 0.0797 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 0.05 -0.02 -0.21 -0.10 0.15 -0.09 0.00 -0.01 0.01 3 9 -0.05 0.07 0.20 0.04 0.08 -0.01 0.01 0.00 0.00 4 8 0.01 0.03 0.00 -0.08 0.12 -0.14 -0.01 -0.02 0.01 5 1 0.00 0.03 0.12 -0.09 0.16 0.45 -0.01 -0.02 -0.02 6 7 0.01 0.00 0.00 -0.00 0.02 -0.04 -0.00 0.01 -0.01 7 7 -0.03 -0.00 0.01 0.01 -0.05 0.05 0.01 -0.01 0.01 8 7 -0.03 -0.01 0.00 0.02 -0.07 0.02 0.01 -0.02 0.01 9 7 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 10 7 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 11 6 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 0.01 0.00 12 6 -0.01 -0.00 0.00 0.02 -0.05 -0.04 0.01 -0.01 -0.01 13 6 0.01 0.01 0.00 -0.03 0.13 -0.03 -0.03 0.04 -0.01 14 6 0.02 0.02 0.01 -0.01 0.07 0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.10 -0.03 -0.01 0.06 -0.00 -0.00 0.00 16 6 -0.11 0.01 0.05 0.07 -0.15 0.04 0.01 0.01 -0.01 17 6 -0.24 -0.06 0.09 0.08 -0.16 0.01 -0.00 0.01 -0.00 18 6 -0.26 -0.06 0.23 0.09 -0.18 0.08 -0.00 0.01 0.00 19 6 0.28 -0.09 -0.22 0.03 -0.11 0.05 0.01 0.00 0.00 20 6 0.28 0.02 -0.16 0.00 -0.01 0.10 0.01 -0.00 0.00 21 6 0.03 0.01 0.00 -0.04 0.04 0.01 0.01 -0.01 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 25 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.19 -0.03 -0.04 27 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.20 0.03 0.05 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.19 -0.03 -0.04 30 6 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.20 0.04 0.05 31 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.00 32 1 0.01 0.01 0.01 -0.04 0.08 0.04 -0.02 0.02 0.01 33 1 -0.02 -0.01 -0.01 0.03 -0.09 -0.11 0.02 -0.02 -0.02 34 1 -0.10 0.00 0.13 0.19 -0.14 0.14 0.01 0.01 -0.02 35 1 -0.41 0.03 0.46 0.04 -0.23 0.10 -0.00 0.02 0.01 36 1 0.03 0.00 0.01 -0.09 0.03 0.04 0.03 -0.01 -0.00 37 1 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.05 -0.00 0.01 38 1 -0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.44 -0.08 -0.10 39 1 -0.00 0.00 0.00 -0.02 -0.02 -0.03 0.41 0.07 0.09 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.42 -0.07 -0.10 41 1 0.00 -0.01 -0.00 -0.03 0.03 0.00 0.41 0.07 0.10 42 1 0.02 0.01 -0.01 -0.18 0.20 -0.27 -0.11 0.07 -0.09 43 1 0.02 0.01 -0.00 0.05 0.37 0.13 0.02 0.14 0.04 28 29 30 A A A Frequencies -- 409.5392 443.7447 449.6589 Red. masses -- 2.2321 4.9145 7.2677 Frc consts -- 0.2206 0.5702 0.8658 IR Inten -- 0.9689 2.4765 69.9450 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.02 -0.05 0.06 0.00 0.01 -0.02 2 9 0.02 -0.05 0.03 0.01 0.00 0.02 -0.16 -0.21 -0.14 3 9 0.02 0.01 0.00 -0.01 -0.03 0.00 0.22 0.10 0.15 4 8 -0.04 -0.07 0.05 -0.03 0.01 0.05 0.08 -0.02 0.05 5 1 -0.04 -0.06 -0.14 -0.05 0.06 0.48 0.10 -0.17 0.56 6 7 -0.01 0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.00 7 7 0.02 -0.04 0.05 -0.04 -0.00 0.03 0.02 0.01 -0.01 8 7 0.04 -0.06 0.02 -0.03 -0.01 0.01 0.02 0.01 -0.00 9 7 -0.02 0.01 -0.00 -0.03 0.09 -0.17 -0.01 -0.01 -0.00 10 7 0.01 0.00 0.00 -0.08 -0.03 0.04 -0.02 0.01 0.00 11 6 -0.02 0.03 0.02 0.00 0.01 0.03 -0.00 -0.01 -0.01 12 6 0.03 -0.05 -0.03 -0.03 -0.01 0.02 0.01 0.01 0.01 13 6 -0.10 0.14 -0.05 0.01 0.03 -0.02 -0.03 -0.04 0.00 14 6 -0.04 -0.07 -0.00 0.04 -0.00 -0.04 -0.03 -0.00 0.02 15 6 -0.02 -0.01 0.00 0.03 0.00 -0.04 -0.06 0.10 -0.00 16 6 0.02 0.04 -0.05 -0.02 -0.01 0.02 -0.05 0.16 -0.12 17 6 -0.01 0.05 -0.02 0.01 0.01 0.00 -0.11 -0.02 -0.24 18 6 -0.03 0.05 0.00 0.01 0.01 -0.01 0.02 0.01 -0.10 19 6 0.03 0.01 -0.00 -0.03 0.03 0.02 -0.06 -0.16 0.14 20 6 0.02 -0.01 -0.00 -0.00 0.00 -0.02 0.05 0.11 0.23 21 6 0.08 -0.04 0.02 0.08 0.01 -0.08 0.01 0.01 0.01 22 6 0.01 0.00 0.01 -0.04 -0.01 -0.13 -0.02 0.01 -0.00 23 6 0.03 0.00 -0.00 -0.11 0.13 -0.03 -0.01 -0.02 -0.01 24 6 -0.02 0.00 -0.01 0.07 0.13 -0.08 0.02 -0.02 0.00 25 6 -0.02 -0.01 -0.00 0.20 -0.08 0.04 0.04 0.02 -0.00 26 6 0.04 0.00 0.01 -0.00 -0.09 0.06 0.00 0.02 -0.02 27 6 -0.02 -0.00 -0.00 -0.12 -0.02 0.02 -0.02 -0.00 -0.02 28 6 -0.01 -0.00 -0.00 0.05 0.03 0.03 0.01 0.00 0.01 29 6 0.05 0.01 0.01 -0.09 -0.09 -0.07 -0.03 -0.00 -0.00 30 6 -0.03 -0.01 -0.01 0.02 -0.14 -0.00 0.00 0.01 -0.00 31 6 -0.02 -0.00 -0.01 0.16 0.14 0.05 0.04 -0.00 0.02 32 1 -0.06 0.08 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.01 33 1 0.06 -0.08 -0.09 -0.05 -0.01 0.01 0.02 0.02 0.02 34 1 0.02 0.04 -0.10 -0.06 -0.01 0.08 0.00 0.15 0.05 35 1 -0.02 0.09 0.03 0.01 -0.01 -0.02 0.15 0.26 -0.07 36 1 0.19 -0.03 0.01 0.14 0.00 -0.04 0.04 0.00 0.03 37 1 0.05 0.00 0.00 -0.20 0.21 0.07 -0.01 -0.03 -0.02 38 1 0.10 0.01 0.03 -0.13 -0.12 0.13 -0.02 0.01 -0.03 39 1 -0.05 -0.00 -0.01 -0.27 -0.01 0.01 -0.05 -0.02 -0.04 40 1 0.11 0.02 0.02 -0.22 -0.10 -0.20 -0.06 -0.01 -0.01 41 1 -0.05 -0.01 -0.01 -0.07 -0.19 -0.05 -0.03 0.02 -0.00 42 1 -0.44 0.28 -0.37 -0.08 0.07 -0.10 0.07 -0.08 0.10 43 1 0.11 0.55 0.16 0.07 0.13 0.02 -0.10 -0.15 -0.03 31 32 33 A A A Frequencies -- 462.8636 476.1918 483.8777 Red. masses -- 5.9352 1.2844 5.2346 Frc consts -- 0.7492 0.1716 0.7221 IR Inten -- 0.4535 14.2736 6.4535 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 -0.05 -0.01 0.01 -0.02 0.01 0.01 -0.00 2 9 0.01 0.01 0.02 0.03 0.01 0.04 0.02 -0.02 -0.01 3 9 -0.03 -0.02 -0.03 -0.03 -0.03 -0.01 -0.02 0.03 0.04 4 8 0.00 -0.03 -0.04 0.01 -0.02 -0.02 -0.07 0.03 -0.03 5 1 0.01 -0.05 -0.19 0.01 -0.09 0.96 -0.09 0.17 -0.22 6 7 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.02 0.01 -0.01 7 7 0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.03 -0.01 0.01 8 7 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 9 7 -0.10 -0.08 0.11 -0.00 -0.02 0.02 -0.02 -0.04 0.06 10 7 -0.09 -0.00 -0.08 0.00 0.01 0.00 -0.01 -0.00 -0.04 11 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.01 0.00 12 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.05 0.07 0.00 14 6 -0.01 -0.03 0.06 0.00 -0.02 0.01 0.05 0.00 0.00 15 6 -0.05 -0.01 0.07 0.02 -0.01 -0.03 0.24 -0.05 -0.20 16 6 0.05 0.02 -0.04 0.00 0.01 -0.00 -0.15 -0.00 0.10 17 6 0.01 0.03 0.00 0.04 0.03 -0.01 -0.07 0.02 0.04 18 6 -0.06 0.03 0.02 -0.03 0.03 -0.01 0.11 0.01 -0.10 19 6 0.06 0.00 -0.08 -0.02 0.01 -0.01 -0.22 -0.05 0.23 20 6 -0.04 -0.02 -0.01 0.01 -0.01 -0.04 0.20 -0.07 -0.12 21 6 0.04 -0.03 0.11 0.01 0.00 -0.00 -0.03 0.01 0.01 22 6 -0.11 -0.00 0.07 0.00 0.02 0.01 -0.01 0.01 0.02 23 6 -0.11 -0.12 -0.04 0.02 -0.03 0.01 -0.02 -0.06 0.01 24 6 0.04 -0.10 0.09 0.01 -0.03 0.01 -0.01 -0.05 0.04 25 6 0.23 0.13 0.07 -0.01 0.01 -0.01 0.02 0.04 0.02 26 6 0.03 0.08 -0.03 -0.00 0.02 -0.02 0.01 0.03 -0.00 27 6 -0.15 -0.02 -0.07 0.01 0.01 -0.01 -0.02 -0.00 -0.01 28 6 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.17 0.04 -0.00 0.01 0.01 0.01 -0.03 0.03 0.01 30 6 0.01 0.13 0.01 -0.01 0.02 -0.01 0.00 0.05 0.01 31 6 0.27 -0.06 0.06 -0.02 -0.02 0.01 0.05 -0.04 -0.00 32 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.02 0.01 33 1 0.04 0.00 -0.01 -0.01 0.01 0.01 -0.05 -0.02 -0.03 34 1 0.09 0.02 -0.12 -0.08 0.00 0.11 -0.38 -0.01 0.17 35 1 -0.12 0.02 0.08 -0.08 0.01 0.03 0.34 0.06 -0.32 36 1 0.14 -0.02 0.10 -0.01 0.01 -0.04 -0.08 0.01 -0.01 37 1 -0.14 -0.20 -0.16 0.05 -0.05 -0.02 -0.02 -0.09 -0.04 38 1 -0.09 0.07 -0.14 0.01 0.02 -0.03 -0.00 0.03 -0.04 39 1 -0.35 -0.08 -0.14 0.03 -0.00 -0.02 -0.05 -0.01 -0.01 40 1 -0.40 -0.01 0.03 0.02 0.01 0.02 -0.07 0.02 0.04 41 1 -0.13 0.13 -0.01 -0.00 0.03 0.00 -0.02 0.05 0.00 42 1 -0.02 -0.01 0.02 -0.05 0.01 -0.01 -0.07 0.12 -0.14 43 1 0.01 -0.01 -0.00 0.02 0.03 0.00 0.17 0.22 0.04 34 35 36 A A A Frequencies -- 541.1247 544.1831 556.5299 Red. masses -- 6.6553 7.1312 5.9524 Frc consts -- 1.1482 1.2442 1.0862 IR Inten -- 141.0287 43.8450 2.8712 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 -0.08 -0.02 0.13 0.11 -0.07 -0.02 -0.01 2 9 -0.04 0.04 -0.04 -0.03 0.04 -0.03 0.02 0.00 0.02 3 9 0.07 -0.05 0.08 0.05 -0.04 0.07 -0.00 0.03 -0.01 4 8 0.05 -0.09 0.06 0.03 -0.07 0.04 0.05 0.02 -0.02 5 1 0.08 -0.24 0.07 0.06 -0.18 -0.28 0.08 -0.14 0.02 6 7 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 7 7 0.02 0.01 0.00 0.02 0.00 -0.00 0.03 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 0.00 -0.00 -0.00 -0.05 0.03 -0.12 0.00 -0.04 10 7 0.05 -0.07 -0.16 -0.07 0.10 0.18 -0.09 -0.03 -0.01 11 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.10 -0.03 -0.02 -0.08 -0.02 -0.02 -0.12 -0.03 -0.01 14 6 -0.08 -0.03 -0.06 -0.07 -0.03 -0.04 -0.11 0.04 -0.04 15 6 -0.00 0.16 -0.09 0.01 0.12 -0.08 -0.03 -0.02 -0.03 16 6 0.03 -0.06 0.08 0.02 -0.05 0.07 0.01 -0.04 -0.02 17 6 0.06 -0.13 0.02 0.04 -0.11 0.03 -0.01 -0.00 0.04 18 6 0.04 -0.14 0.03 0.04 -0.12 0.02 0.03 -0.00 0.03 19 6 -0.14 0.25 -0.04 -0.12 0.20 -0.02 0.01 -0.01 0.04 20 6 0.00 0.20 -0.12 0.01 0.16 -0.10 0.04 -0.02 -0.01 21 6 0.05 -0.06 -0.02 0.04 -0.05 -0.01 -0.01 0.06 0.00 22 6 -0.02 -0.03 -0.02 -0.03 0.00 0.01 0.38 0.03 0.10 23 6 0.00 0.05 -0.04 -0.01 -0.12 0.04 0.11 0.01 0.03 24 6 -0.03 0.05 0.06 0.00 -0.10 -0.05 -0.17 0.00 -0.05 25 6 -0.04 0.05 0.14 0.05 -0.06 -0.16 -0.06 -0.01 -0.02 26 6 -0.03 -0.01 0.14 0.05 0.02 -0.16 0.11 0.02 0.02 27 6 -0.03 -0.03 0.14 0.02 0.05 -0.17 -0.08 -0.03 -0.01 28 6 0.02 -0.03 -0.05 -0.03 0.04 0.05 -0.15 -0.04 -0.03 29 6 -0.03 0.09 0.08 0.03 -0.08 -0.10 -0.07 -0.04 -0.01 30 6 -0.04 0.08 0.10 0.06 -0.08 -0.12 0.11 0.01 0.02 31 6 0.04 -0.03 -0.16 -0.02 -0.02 0.22 0.26 0.11 0.04 32 1 -0.02 -0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.01 33 1 0.04 0.01 0.02 0.04 0.00 0.01 0.06 0.00 0.01 34 1 0.10 -0.06 0.29 0.09 -0.05 0.19 0.01 -0.04 -0.02 35 1 -0.01 -0.37 -0.10 0.01 -0.30 -0.10 0.10 0.01 -0.04 36 1 0.23 -0.06 -0.01 0.21 -0.05 0.01 -0.32 0.06 -0.07 37 1 0.06 0.04 -0.04 0.02 -0.15 -0.00 0.30 0.02 0.10 38 1 -0.04 -0.00 0.08 0.05 0.01 -0.10 0.32 0.06 0.06 39 1 -0.07 0.06 0.21 0.06 -0.06 -0.25 0.06 -0.02 0.02 40 1 -0.06 0.06 0.20 0.05 -0.06 -0.24 0.07 -0.02 0.03 41 1 -0.04 0.05 0.07 0.05 -0.05 -0.09 0.30 0.06 0.08 42 1 -0.12 -0.03 0.02 -0.10 -0.02 0.01 -0.00 -0.07 0.09 43 1 -0.13 -0.04 -0.00 -0.10 -0.02 -0.00 -0.25 -0.15 -0.01 37 38 39 A A A Frequencies -- 568.9277 571.6271 577.5007 Red. masses -- 7.0878 3.6920 3.3427 Frc consts -- 1.3517 0.7108 0.6568 IR Inten -- 0.5540 13.2865 14.6503 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.04 0.00 0.01 -0.05 0.00 0.01 0.02 0.01 2 9 -0.01 0.01 0.00 -0.01 -0.01 0.05 -0.04 -0.02 -0.00 3 9 -0.00 -0.01 0.01 -0.05 0.04 0.00 -0.01 -0.01 0.01 4 8 -0.00 -0.00 -0.01 0.06 0.05 -0.03 -0.04 -0.01 0.01 5 1 0.00 -0.01 -0.03 0.11 -0.15 -0.21 -0.06 0.12 -0.11 6 7 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.00 0.01 7 7 0.01 -0.00 -0.00 0.05 -0.00 -0.01 -0.03 -0.00 0.01 8 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.03 -0.04 0.03 -0.01 0.02 -0.00 0.08 -0.01 0.01 10 7 0.00 -0.12 0.08 0.02 0.01 0.01 -0.06 -0.01 -0.03 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 12 6 0.01 0.00 -0.00 0.04 0.00 -0.00 -0.03 -0.00 0.00 13 6 0.00 0.00 0.01 -0.14 -0.03 -0.01 0.09 0.02 0.00 14 6 0.00 -0.01 0.03 -0.12 0.06 -0.01 0.08 -0.02 0.00 15 6 0.00 0.01 0.01 -0.08 -0.05 0.02 -0.01 0.00 0.05 16 6 -0.01 0.01 0.01 -0.08 -0.03 0.00 -0.07 0.03 0.04 17 6 0.03 -0.00 -0.03 0.21 0.01 -0.16 0.16 -0.00 -0.16 18 6 -0.01 -0.00 -0.01 0.01 0.02 0.07 -0.03 0.01 0.02 19 6 -0.02 -0.01 -0.00 -0.01 -0.03 0.09 0.00 0.02 -0.01 20 6 0.02 0.00 -0.03 0.16 -0.06 -0.10 -0.00 0.01 -0.01 21 6 -0.00 -0.02 0.03 0.06 0.07 0.06 -0.01 -0.03 -0.03 22 6 -0.07 -0.02 0.00 -0.03 0.03 -0.00 -0.11 -0.02 -0.04 23 6 -0.01 -0.05 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.01 24 6 0.02 -0.03 0.01 0.01 0.02 -0.00 0.01 -0.01 0.01 25 6 -0.00 0.12 -0.07 0.05 -0.00 0.00 -0.14 -0.03 -0.02 26 6 -0.01 0.11 -0.07 -0.02 -0.01 -0.01 0.03 0.00 0.02 27 6 0.02 -0.20 0.09 0.01 0.01 -0.01 -0.01 0.01 0.01 28 6 0.01 -0.16 0.08 0.06 0.02 0.01 -0.17 -0.02 -0.05 29 6 0.03 -0.24 0.05 0.01 0.00 -0.00 -0.02 0.01 -0.00 30 6 -0.00 0.09 -0.07 -0.02 -0.02 -0.01 0.05 0.01 0.02 31 6 -0.05 0.52 -0.18 -0.08 -0.02 -0.00 0.19 0.00 0.04 32 1 -0.00 -0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.00 0.01 33 1 0.01 -0.00 -0.01 0.10 0.00 0.00 -0.07 -0.00 -0.00 34 1 -0.05 0.01 0.04 -0.39 -0.04 0.15 -0.26 0.02 0.16 35 1 -0.06 -0.02 0.03 -0.29 0.01 0.38 -0.32 -0.03 0.31 36 1 0.06 -0.02 0.06 0.23 0.07 0.12 0.09 -0.03 -0.01 37 1 -0.03 -0.08 -0.04 -0.01 0.04 0.03 -0.09 -0.01 -0.02 38 1 0.04 0.14 -0.26 -0.12 -0.03 -0.02 0.34 0.06 0.10 39 1 0.08 -0.37 -0.04 -0.08 -0.01 -0.03 0.27 0.07 0.09 40 1 -0.01 -0.27 0.22 -0.07 -0.01 -0.04 0.25 0.06 0.06 41 1 -0.06 0.25 0.05 -0.12 -0.04 -0.03 0.34 0.04 0.08 42 1 -0.01 0.01 0.00 0.02 -0.09 0.11 0.03 0.05 -0.07 43 1 0.02 0.01 0.01 -0.31 -0.18 -0.01 0.18 0.10 0.00 40 41 42 A A A Frequencies -- 587.7522 602.2501 643.0194 Red. masses -- 3.9163 7.0611 9.5411 Frc consts -- 0.7971 1.5090 2.3243 IR Inten -- 3.3198 41.3064 205.7818 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 0.01 0.01 -0.08 -0.08 0.02 -0.19 -0.06 2 9 -0.05 -0.03 -0.01 -0.02 0.10 0.00 -0.08 -0.15 -0.10 3 9 0.00 -0.01 0.01 0.04 -0.10 0.07 -0.04 0.03 -0.06 4 8 -0.06 -0.03 0.03 -0.03 -0.06 -0.05 -0.03 -0.07 -0.07 5 1 -0.10 0.17 -0.14 -0.04 -0.00 -0.15 -0.06 0.04 0.16 6 7 0.03 0.01 0.02 -0.01 -0.01 -0.04 0.03 -0.01 -0.02 7 7 -0.05 0.00 0.02 0.03 -0.01 -0.03 -0.03 -0.00 -0.03 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.03 0.00 0.01 9 7 -0.08 -0.07 -0.05 -0.05 0.16 0.03 -0.07 0.19 0.20 10 7 0.04 -0.00 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.08 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 0.01 -0.01 -0.03 12 6 -0.05 -0.00 0.01 0.03 0.01 -0.03 -0.04 0.01 -0.03 13 6 0.12 0.02 -0.02 0.04 0.02 0.08 0.13 0.01 0.08 14 6 0.11 -0.03 -0.04 0.03 -0.06 0.19 0.06 -0.06 0.09 15 6 -0.00 0.01 0.03 0.05 0.09 0.17 0.03 -0.05 -0.09 16 6 -0.07 0.02 0.04 0.07 0.16 0.12 -0.06 -0.10 -0.06 17 6 0.13 -0.02 -0.14 0.09 0.01 -0.04 -0.04 -0.05 -0.06 18 6 -0.01 -0.00 0.04 -0.16 -0.06 -0.18 0.14 0.05 0.20 19 6 0.02 0.06 -0.03 -0.17 -0.17 -0.10 0.10 0.38 0.06 20 6 -0.05 0.03 0.02 0.07 0.05 -0.11 -0.08 0.03 0.02 21 6 -0.03 -0.03 -0.09 -0.10 -0.08 0.15 -0.05 0.03 0.12 22 6 0.25 -0.03 0.03 0.08 -0.02 0.16 -0.03 0.18 0.21 23 6 0.01 -0.04 0.03 0.02 0.12 -0.05 0.02 0.05 -0.07 24 6 -0.07 -0.04 -0.01 -0.02 0.10 -0.03 -0.01 0.05 0.04 25 6 0.10 0.03 0.03 0.03 -0.03 -0.02 0.01 -0.01 -0.02 26 6 -0.00 0.01 0.02 0.02 -0.05 -0.05 0.04 -0.06 -0.11 27 6 -0.02 -0.01 0.02 0.01 0.01 -0.07 0.03 -0.01 -0.14 28 6 0.12 0.01 0.03 0.02 0.02 0.00 0.01 0.01 -0.00 29 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.02 30 6 -0.02 0.01 0.00 0.01 -0.05 -0.00 0.01 -0.02 -0.00 31 6 -0.09 -0.03 -0.04 -0.03 0.03 0.03 -0.03 0.09 0.03 32 1 0.03 0.01 0.03 -0.02 -0.00 -0.04 -0.01 -0.00 -0.03 33 1 -0.12 0.00 0.01 0.07 -0.01 -0.05 -0.13 -0.00 -0.05 34 1 -0.21 0.01 0.14 0.03 0.15 0.20 -0.14 -0.11 0.01 35 1 -0.26 -0.04 0.28 -0.27 -0.17 -0.14 0.17 0.08 0.18 36 1 -0.33 -0.03 -0.16 -0.36 -0.08 0.06 -0.03 0.06 -0.06 37 1 0.16 -0.08 0.01 0.01 0.20 0.05 -0.01 0.14 0.04 38 1 -0.24 -0.03 -0.04 -0.02 -0.06 -0.03 0.03 -0.06 -0.12 39 1 -0.25 -0.04 -0.03 -0.03 -0.01 -0.09 0.03 -0.05 -0.17 40 1 -0.22 -0.04 -0.02 -0.02 -0.00 -0.09 -0.01 0.00 -0.06 41 1 -0.23 -0.02 -0.05 -0.02 -0.06 -0.02 -0.01 -0.02 -0.00 42 1 0.02 0.06 -0.10 -0.08 0.06 -0.00 -0.01 0.07 -0.02 43 1 0.22 0.12 -0.00 0.19 0.14 0.05 0.29 0.14 0.06 43 44 45 A A A Frequencies -- 658.5974 671.3630 674.4251 Red. masses -- 7.3219 5.6485 4.7267 Frc consts -- 1.8712 1.5000 1.2667 IR Inten -- 1.9296 127.8771 22.6976 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.00 -0.00 -0.10 0.04 0.00 0.05 -0.02 2 9 0.00 -0.01 0.00 0.04 0.07 0.05 -0.01 -0.02 -0.01 3 9 -0.01 0.01 -0.01 0.05 -0.01 0.04 -0.02 0.01 -0.01 4 8 0.00 0.04 0.02 0.01 -0.06 0.00 0.01 0.03 0.01 5 1 0.01 0.03 0.10 0.03 -0.14 -0.23 0.02 -0.03 0.14 6 7 -0.00 -0.00 -0.00 0.09 -0.00 0.01 0.15 -0.01 -0.02 7 7 0.01 -0.00 0.00 -0.14 0.01 -0.02 -0.16 -0.01 -0.06 8 7 -0.01 -0.00 -0.00 0.21 0.00 0.03 0.28 0.00 0.06 9 7 0.06 -0.07 -0.02 0.01 0.01 0.08 0.04 0.00 -0.03 10 7 0.01 -0.05 0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 11 6 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.01 -0.01 -0.04 12 6 0.01 -0.00 -0.00 -0.15 0.01 -0.02 -0.20 0.01 -0.06 13 6 -0.00 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.02 0.08 14 6 -0.01 0.03 0.01 -0.04 -0.02 -0.09 -0.05 0.03 0.02 15 6 -0.02 -0.01 0.00 0.07 0.02 -0.07 -0.13 -0.00 0.09 16 6 0.00 -0.01 -0.02 -0.02 0.03 0.05 0.04 -0.02 -0.05 17 6 -0.01 0.00 0.00 0.05 0.01 0.01 -0.04 -0.00 0.03 18 6 0.02 0.01 0.01 -0.09 -0.04 -0.07 0.04 0.01 0.01 19 6 0.00 0.00 0.02 -0.01 -0.14 -0.08 -0.03 0.04 0.06 20 6 0.03 -0.02 -0.01 -0.09 0.03 0.09 0.12 -0.02 -0.10 21 6 -0.01 -0.09 0.02 0.03 0.21 -0.11 -0.01 -0.12 0.07 22 6 -0.02 -0.13 -0.02 -0.03 0.24 -0.04 -0.02 -0.13 0.01 23 6 0.01 -0.02 0.01 0.01 -0.09 0.02 -0.00 0.05 -0.01 24 6 -0.05 -0.00 -0.02 -0.04 -0.07 0.01 -0.04 0.04 -0.02 25 6 0.01 -0.08 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 26 6 0.10 -0.27 -0.17 0.03 -0.03 -0.04 0.00 0.02 0.03 27 6 0.05 0.04 -0.29 0.00 0.00 -0.07 -0.01 -0.00 0.03 28 6 0.01 0.07 -0.03 0.02 0.01 0.00 0.00 -0.00 0.00 29 6 -0.09 0.23 0.20 -0.03 0.04 0.05 0.01 -0.03 -0.03 30 6 -0.06 -0.08 0.34 -0.00 0.01 0.07 0.01 -0.00 -0.04 31 6 -0.02 0.23 -0.11 -0.01 0.05 -0.03 0.00 -0.03 0.02 32 1 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.06 0.00 -0.04 33 1 0.04 -0.01 -0.00 -0.51 0.02 -0.05 -0.69 -0.00 -0.15 34 1 0.00 -0.01 -0.02 -0.08 0.03 0.07 0.14 -0.01 -0.09 35 1 0.03 0.03 0.01 -0.13 -0.09 -0.06 0.08 0.03 -0.02 36 1 -0.01 -0.11 0.14 0.26 0.23 -0.25 -0.04 -0.13 0.18 37 1 0.15 -0.08 -0.03 0.06 -0.09 0.03 0.13 0.05 0.03 38 1 0.04 -0.29 -0.08 -0.00 -0.04 -0.05 -0.02 0.01 0.02 39 1 -0.01 0.09 -0.25 -0.04 -0.01 -0.08 -0.03 -0.00 0.03 40 1 -0.12 0.23 0.12 -0.08 0.04 0.04 -0.01 -0.03 -0.04 41 1 -0.07 -0.13 0.30 -0.03 0.01 0.07 0.00 -0.01 -0.04 42 1 0.05 -0.01 0.02 -0.11 -0.00 0.01 0.05 0.00 0.15 43 1 -0.04 -0.04 -0.01 -0.09 0.04 0.08 -0.12 -0.02 0.15 46 47 48 A A A Frequencies -- 675.7702 695.5343 700.7239 Red. masses -- 2.9665 5.4935 3.6568 Frc consts -- 0.7982 1.5658 1.0579 IR Inten -- 0.6396 25.1070 18.9357 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.01 -0.05 0.04 -0.00 -0.01 0.01 2 9 -0.00 -0.00 -0.00 -0.03 -0.02 -0.04 -0.00 -0.00 -0.01 3 9 0.00 0.00 0.01 -0.02 -0.00 0.04 -0.00 -0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.02 -0.06 -0.02 -0.00 -0.01 -0.00 5 1 -0.00 -0.00 -0.05 -0.05 0.06 0.03 -0.01 0.01 -0.01 6 7 0.02 0.00 0.01 -0.06 0.01 0.04 0.25 0.00 0.05 7 7 -0.02 0.00 0.00 -0.02 0.01 0.03 0.24 0.01 0.03 8 7 0.04 -0.00 0.00 -0.04 -0.01 -0.03 -0.09 -0.00 -0.02 9 7 -0.19 -0.03 -0.05 0.05 -0.01 0.03 0.01 -0.00 0.00 10 7 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 0.03 0.01 0.04 -0.27 0.00 -0.02 12 6 -0.03 -0.00 0.00 0.03 -0.01 0.04 -0.11 0.00 0.00 13 6 -0.01 -0.01 -0.02 0.09 -0.02 -0.09 0.01 -0.01 -0.02 14 6 0.00 -0.01 -0.02 0.09 -0.05 -0.02 0.02 -0.00 0.00 15 6 -0.04 0.00 0.04 -0.23 0.00 0.27 -0.01 0.00 0.02 16 6 0.01 -0.00 -0.01 0.08 0.02 -0.03 0.01 0.01 0.00 17 6 -0.01 -0.00 0.01 -0.08 -0.01 0.05 -0.01 -0.00 0.00 18 6 0.01 -0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.01 19 6 -0.02 0.02 0.01 -0.09 0.06 0.06 -0.01 0.00 0.00 20 6 0.03 0.00 -0.04 0.21 -0.02 -0.20 0.01 -0.00 -0.01 21 6 0.03 0.02 -0.00 -0.00 0.15 -0.11 -0.00 0.02 -0.01 22 6 0.10 0.02 0.02 -0.02 0.15 -0.06 -0.00 0.02 -0.01 23 6 -0.01 -0.02 -0.00 0.01 -0.07 0.01 0.00 -0.01 0.00 24 6 0.28 -0.00 0.08 -0.06 -0.06 -0.02 -0.01 -0.01 -0.00 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.08 -0.03 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 27 6 0.06 0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 28 6 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 29 6 0.04 0.03 0.03 -0.02 0.01 0.02 -0.00 0.00 0.00 30 6 -0.07 -0.01 0.02 0.01 0.01 0.03 0.00 0.00 0.00 31 6 0.01 0.02 -0.01 -0.00 0.01 -0.02 0.00 0.00 -0.00 32 1 -0.01 -0.00 0.00 0.12 -0.00 0.05 -0.82 -0.00 -0.09 33 1 -0.09 0.00 0.00 0.12 0.01 0.09 -0.31 0.01 -0.01 34 1 0.06 0.00 -0.03 0.50 0.04 -0.27 0.03 0.01 -0.01 35 1 0.01 -0.01 -0.01 -0.03 0.01 0.03 -0.01 0.00 0.00 36 1 -0.19 0.03 -0.08 -0.05 0.17 -0.31 -0.01 0.02 -0.04 37 1 -0.75 -0.03 -0.21 0.14 -0.07 0.03 0.02 -0.01 0.00 38 1 0.12 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 39 1 0.28 0.05 0.04 -0.08 -0.01 -0.02 -0.01 -0.00 -0.00 40 1 0.23 0.07 0.08 -0.09 0.00 0.02 -0.01 0.00 0.00 41 1 0.06 0.01 0.04 -0.02 0.02 0.04 -0.00 0.00 0.01 42 1 -0.02 -0.01 -0.01 0.05 0.00 -0.15 0.01 -0.01 -0.05 43 1 -0.02 -0.00 -0.00 0.18 0.04 -0.11 0.03 -0.00 -0.04 49 50 51 A A A Frequencies -- 734.7346 753.6697 779.3213 Red. masses -- 2.1977 6.3135 2.4007 Frc consts -- 0.6990 2.1129 0.8591 IR Inten -- 17.8081 60.2201 29.8202 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.06 -0.05 -0.08 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.05 -0.05 -0.04 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.08 -0.08 -0.00 0.00 0.00 5 1 -0.00 -0.00 -0.02 0.01 -0.15 -0.04 -0.00 0.00 -0.02 6 7 -0.00 -0.00 -0.00 0.01 -0.04 -0.12 0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.02 -0.04 -0.09 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.04 0.03 0.09 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.04 -0.10 -0.14 -0.05 0.00 -0.01 10 7 -0.01 -0.00 -0.01 0.02 -0.02 -0.07 0.01 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.01 -0.04 -0.11 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.02 0.05 -0.09 0.00 0.00 -0.00 13 6 0.01 0.00 0.00 -0.06 0.02 0.33 0.00 0.00 0.01 14 6 0.00 -0.00 0.00 -0.02 -0.06 0.18 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.01 0.12 0.01 0.07 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.05 0.09 0.06 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.02 0.08 0.01 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 21 6 -0.01 0.01 -0.01 -0.01 0.24 0.03 -0.01 -0.00 -0.00 22 6 0.02 0.01 0.01 0.05 0.01 -0.13 0.03 0.00 0.01 23 6 -0.13 -0.01 -0.03 0.02 -0.04 0.01 -0.17 -0.01 -0.05 24 6 0.02 -0.00 0.00 0.02 -0.02 -0.09 0.18 0.00 0.04 25 6 0.14 0.02 0.03 0.01 -0.02 -0.05 -0.14 -0.03 -0.04 26 6 -0.07 -0.01 -0.02 -0.02 0.07 0.03 0.04 0.02 0.00 27 6 0.09 0.02 0.02 -0.02 0.05 0.04 -0.07 -0.00 -0.02 28 6 -0.17 -0.03 -0.04 -0.01 0.01 0.03 0.13 0.02 0.03 29 6 0.09 0.01 0.02 -0.01 -0.02 0.06 -0.07 -0.01 -0.01 30 6 -0.10 -0.02 -0.02 -0.01 -0.05 0.07 0.03 0.00 0.02 31 6 0.05 0.01 0.01 0.01 -0.02 -0.05 -0.04 -0.01 -0.02 32 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.09 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.09 -0.01 -0.18 0.01 -0.00 -0.00 34 1 0.01 0.00 -0.01 0.07 0.09 0.11 0.01 -0.00 -0.01 35 1 -0.01 0.00 0.00 0.03 0.05 0.06 -0.01 -0.00 0.01 36 1 0.05 0.01 -0.00 0.17 0.24 0.03 0.05 -0.00 0.01 37 1 0.78 -0.01 0.21 -0.09 -0.05 -0.04 0.77 0.01 0.22 38 1 -0.25 -0.04 -0.05 -0.03 0.05 0.12 0.31 0.07 0.08 39 1 0.22 0.03 0.04 -0.02 0.05 0.04 -0.01 -0.00 -0.02 40 1 0.26 0.04 0.07 -0.01 -0.01 0.03 0.01 -0.00 0.01 41 1 -0.19 -0.03 -0.04 -0.03 0.02 0.12 0.33 0.06 0.10 42 1 -0.00 0.00 -0.00 -0.25 0.08 0.30 0.00 0.00 0.01 43 1 0.01 0.01 0.00 0.06 0.15 0.35 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 786.6414 792.0638 818.6237 Red. masses -- 6.1301 6.5485 2.6473 Frc consts -- 2.2350 2.4205 1.0452 IR Inten -- 21.0845 8.2429 51.0451 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.01 -0.00 0.03 -0.00 0.02 0.00 2 9 -0.08 -0.05 -0.11 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 3 9 -0.15 -0.14 -0.14 -0.03 -0.02 -0.03 0.05 0.04 0.04 4 8 0.02 0.02 0.00 0.01 0.04 0.02 -0.01 -0.06 -0.06 5 1 0.04 -0.08 -0.04 0.01 0.03 -0.02 -0.00 -0.08 -0.06 6 7 -0.01 0.02 0.07 -0.00 0.01 0.04 -0.01 0.01 0.04 7 7 -0.03 0.04 0.03 -0.01 0.02 0.02 -0.02 0.03 0.01 8 7 0.09 -0.01 -0.05 0.04 -0.01 -0.03 0.04 -0.01 -0.04 9 7 0.01 -0.02 0.01 -0.01 0.15 0.05 0.04 -0.07 -0.05 10 7 -0.01 0.01 0.04 0.05 -0.06 -0.17 0.00 -0.00 -0.00 11 6 -0.00 0.02 0.05 -0.00 0.01 0.03 0.00 0.01 0.03 12 6 -0.00 -0.02 0.05 -0.00 -0.02 0.03 0.01 -0.01 0.03 13 6 -0.14 -0.08 -0.21 -0.01 -0.02 -0.12 0.00 -0.06 -0.12 14 6 -0.01 0.01 -0.03 -0.01 0.02 -0.02 0.01 -0.01 0.11 15 6 0.21 0.09 0.09 0.02 0.02 -0.01 -0.00 -0.06 0.01 16 6 0.12 0.28 0.14 0.02 0.04 0.01 0.03 -0.07 -0.05 17 6 -0.02 -0.03 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.01 18 6 0.09 -0.02 0.11 0.00 -0.01 0.04 -0.09 0.01 0.02 19 6 0.07 -0.02 0.07 0.02 -0.01 0.01 -0.01 0.06 -0.03 20 6 0.00 -0.04 0.03 0.00 -0.00 0.01 -0.02 0.00 -0.01 21 6 0.02 0.02 0.02 -0.00 -0.12 0.04 0.03 0.15 0.13 22 6 -0.02 -0.02 -0.02 -0.04 0.03 0.09 -0.03 -0.06 -0.04 23 6 -0.02 0.02 0.00 0.03 -0.09 -0.04 -0.01 0.04 0.01 24 6 -0.01 0.02 0.03 0.03 -0.05 -0.13 -0.00 0.03 -0.01 25 6 -0.02 0.01 0.04 0.06 -0.07 -0.18 -0.01 -0.00 -0.00 26 6 0.01 -0.06 -0.00 -0.04 0.30 -0.01 0.00 0.00 0.01 27 6 0.00 -0.05 -0.00 -0.03 0.22 -0.01 -0.00 0.01 0.00 28 6 0.01 -0.01 -0.02 -0.04 0.04 0.10 0.00 0.00 0.00 29 6 -0.00 0.03 -0.03 0.00 -0.17 0.14 -0.00 -0.01 0.00 30 6 0.00 0.04 -0.04 -0.01 -0.20 0.19 0.00 -0.01 0.01 31 6 -0.01 0.01 0.03 0.04 -0.05 -0.12 0.00 -0.00 -0.00 32 1 0.01 -0.02 0.03 0.01 -0.00 0.03 0.01 -0.02 0.02 33 1 -0.17 0.02 0.10 -0.07 0.00 0.05 -0.17 0.02 0.06 34 1 0.11 0.28 0.42 -0.08 0.03 0.12 -0.46 -0.09 0.15 35 1 0.18 0.14 0.13 0.11 0.02 -0.05 0.24 -0.04 -0.37 36 1 -0.25 0.02 0.02 -0.16 -0.12 0.03 -0.52 0.15 0.10 37 1 0.10 0.01 0.01 -0.09 -0.02 0.03 0.08 0.04 0.03 38 1 0.04 -0.05 -0.06 -0.16 0.25 0.25 -0.01 -0.00 0.02 39 1 -0.00 -0.02 0.02 -0.00 0.09 -0.13 -0.01 0.01 0.00 40 1 -0.00 0.03 0.00 0.02 -0.16 -0.03 0.01 -0.00 -0.01 41 1 0.05 -0.01 -0.08 -0.15 0.06 0.39 0.02 -0.01 0.01 42 1 -0.15 -0.08 -0.20 0.05 -0.04 -0.11 -0.06 -0.04 -0.18 43 1 -0.14 -0.03 -0.16 -0.05 -0.05 -0.13 0.12 0.04 -0.13 55 56 57 A A A Frequencies -- 841.7619 848.0136 854.1386 Red. masses -- 1.7111 1.4008 1.5270 Frc consts -- 0.7144 0.5935 0.6563 IR Inten -- 25.2558 13.7062 19.5627 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.01 -0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 5 1 0.01 -0.03 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.06 6 7 -0.01 0.00 0.02 -0.00 0.00 0.00 0.01 0.00 0.00 7 7 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 10 7 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.02 0.00 -0.00 13 6 -0.03 -0.04 -0.05 0.01 0.00 -0.00 -0.02 -0.01 -0.01 14 6 0.01 0.00 0.04 -0.00 0.00 0.00 0.01 -0.00 0.00 15 6 0.04 -0.02 -0.04 -0.00 0.00 0.00 0.02 -0.00 -0.03 16 6 -0.05 -0.04 0.03 0.01 0.00 -0.01 -0.12 -0.01 0.09 17 6 -0.05 -0.00 0.04 -0.00 -0.00 0.00 0.08 0.01 -0.07 18 6 0.11 0.03 -0.11 -0.00 -0.00 0.01 -0.06 0.01 0.04 19 6 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.03 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.01 21 6 -0.01 0.05 0.06 -0.01 0.00 -0.01 0.03 0.01 0.03 22 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 23 6 -0.01 0.03 0.03 0.01 -0.00 0.01 -0.00 0.01 0.00 24 6 -0.01 0.01 0.01 -0.05 -0.00 -0.01 -0.00 0.00 0.00 25 6 0.01 -0.00 -0.00 0.07 0.01 0.02 0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.12 -0.02 -0.03 -0.01 0.00 -0.00 27 6 -0.01 0.02 -0.01 -0.09 -0.01 -0.02 -0.00 0.00 -0.00 28 6 0.00 0.00 0.01 0.05 0.01 0.01 0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.03 0.00 0.01 0.00 -0.00 0.00 30 6 0.00 -0.02 0.01 0.02 0.00 0.01 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 32 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 33 1 -0.16 0.02 0.02 -0.01 -0.00 0.00 0.10 -0.00 0.01 34 1 0.28 -0.03 -0.23 -0.04 0.00 0.03 0.74 0.02 -0.46 35 1 -0.60 -0.03 0.60 0.03 0.00 -0.03 0.23 0.05 -0.25 36 1 -0.05 0.05 0.13 0.06 0.00 0.01 -0.24 0.02 -0.01 37 1 -0.01 0.05 0.05 0.03 0.01 0.04 0.03 0.01 0.01 38 1 0.03 0.02 0.02 0.67 0.13 0.15 0.03 0.01 0.01 39 1 0.04 0.01 -0.01 0.60 0.11 0.14 0.03 0.01 0.00 40 1 0.00 -0.02 -0.02 -0.18 -0.03 -0.05 -0.01 -0.01 -0.01 41 1 -0.01 -0.01 0.02 -0.19 -0.03 -0.04 -0.01 -0.00 0.00 42 1 -0.09 -0.02 -0.09 0.01 0.00 -0.00 -0.05 -0.01 -0.00 43 1 0.04 0.03 -0.04 0.01 -0.00 -0.00 -0.01 0.01 0.00 58 59 60 A A A Frequencies -- 857.3788 871.5160 876.3813 Red. masses -- 1.4392 1.7958 1.5294 Frc consts -- 0.6233 0.8036 0.6921 IR Inten -- 4.5453 54.9515 19.4526 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 5 1 0.00 -0.01 -0.00 0.02 -0.14 0.03 -0.00 0.01 -0.00 6 7 0.04 0.00 0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 8 7 0.04 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.04 -0.03 0.01 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.18 -0.00 -0.02 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.01 -0.01 -0.01 0.08 -0.00 -0.07 -0.00 0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.05 0.01 0.06 0.00 -0.00 -0.01 15 6 0.01 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 16 6 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 17 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.02 0.00 -0.02 -0.02 -0.01 0.03 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 20 6 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 0.01 0.02 -0.16 0.05 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.01 -0.00 0.06 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.04 0.04 0.02 -0.01 0.01 24 6 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.06 -0.00 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.02 0.02 26 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.01 0.07 0.01 0.02 29 6 0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.11 -0.02 -0.03 30 6 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.09 -0.02 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 32 1 0.11 -0.01 0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.95 -0.04 0.09 0.11 -0.01 0.05 -0.01 0.00 -0.00 34 1 -0.09 -0.01 0.05 0.12 0.02 -0.04 -0.01 0.00 0.01 35 1 -0.09 -0.01 0.09 0.15 0.02 -0.12 -0.00 -0.00 0.00 36 1 -0.13 0.01 -0.00 0.83 0.04 0.26 -0.05 -0.00 -0.02 37 1 0.01 0.01 0.01 -0.11 0.06 0.05 -0.05 -0.00 -0.00 38 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.07 0.02 0.02 39 1 0.01 0.00 -0.00 -0.04 -0.00 -0.04 0.07 0.01 0.01 40 1 0.00 -0.00 -0.00 0.07 -0.01 -0.01 0.73 0.12 0.17 41 1 0.00 -0.00 0.00 0.05 -0.01 0.02 0.58 0.09 0.13 42 1 -0.02 -0.00 -0.01 0.11 0.00 -0.14 -0.00 0.00 0.01 43 1 -0.01 0.01 0.01 0.13 0.01 -0.10 -0.01 -0.00 0.01 61 62 63 A A A Frequencies -- 896.2572 907.1299 910.1250 Red. masses -- 4.6384 1.4015 4.6915 Frc consts -- 2.1952 0.6795 2.2896 IR Inten -- 125.0450 5.4130 5.3342 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 0.08 0.00 -0.00 -0.00 0.03 -0.00 -0.11 2 9 -0.04 -0.03 -0.05 0.00 0.00 0.00 -0.03 -0.02 -0.04 3 9 0.05 0.04 0.05 -0.00 -0.00 -0.00 0.03 0.02 0.03 4 8 0.04 0.17 -0.00 -0.00 -0.01 -0.00 0.03 0.14 0.02 5 1 0.04 0.15 0.01 -0.00 0.00 -0.00 0.02 0.22 -0.02 6 7 0.00 -0.00 0.02 0.04 -0.00 -0.00 0.00 -0.02 -0.02 7 7 -0.00 0.04 -0.01 0.03 -0.00 0.01 0.00 0.02 -0.01 8 7 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 9 7 -0.01 0.07 -0.02 0.00 0.00 -0.00 -0.01 -0.09 0.03 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.01 0.01 0.01 -0.18 -0.00 -0.02 -0.01 -0.01 -0.01 12 6 -0.02 0.00 0.01 0.02 -0.00 -0.00 0.01 0.03 -0.01 13 6 -0.13 -0.12 -0.05 0.00 0.01 0.00 -0.13 -0.09 0.04 14 6 0.05 -0.06 0.09 0.00 0.00 0.00 0.10 -0.07 -0.04 15 6 0.11 -0.12 0.10 -0.00 0.00 -0.00 0.05 -0.07 0.10 16 6 0.03 -0.09 0.06 -0.00 0.00 -0.00 0.05 -0.04 0.03 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.08 0.09 -0.08 0.00 -0.00 0.00 -0.07 0.06 -0.03 19 6 -0.02 0.10 -0.04 0.00 -0.00 0.00 -0.01 0.07 -0.02 20 6 -0.03 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 21 6 -0.12 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.12 22 6 0.04 0.02 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 23 6 0.06 -0.07 -0.18 -0.00 -0.00 0.00 -0.07 0.07 0.26 24 6 0.02 -0.03 -0.10 0.00 -0.00 -0.00 -0.04 0.04 0.15 25 6 0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.02 0.02 0.05 26 6 -0.00 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.05 -0.03 27 6 -0.01 -0.06 0.07 -0.00 -0.00 0.00 0.02 0.08 -0.10 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 29 6 -0.02 0.09 0.00 -0.00 0.00 0.00 0.03 -0.12 -0.01 30 6 -0.01 0.06 -0.02 -0.00 0.00 -0.00 0.01 -0.08 0.02 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.06 -0.04 -0.01 0.97 -0.00 0.12 0.03 -0.02 -0.01 33 1 0.04 0.02 0.05 -0.12 0.00 -0.01 -0.03 0.03 -0.01 34 1 -0.00 -0.09 -0.08 0.00 0.00 -0.00 -0.12 -0.05 0.05 35 1 -0.09 0.02 -0.13 -0.00 -0.00 0.01 0.06 0.02 -0.21 36 1 0.54 -0.08 0.04 -0.01 0.00 -0.00 0.17 -0.01 -0.26 37 1 0.04 -0.17 -0.33 0.00 -0.00 0.00 -0.13 0.20 0.45 38 1 0.03 -0.04 -0.01 0.00 -0.00 0.00 -0.03 0.05 0.02 39 1 0.02 0.00 0.12 -0.00 -0.00 0.00 -0.03 -0.00 -0.17 40 1 0.02 0.09 0.09 -0.00 0.00 0.00 0.02 -0.11 -0.11 41 1 0.02 0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.09 0.02 42 1 -0.34 -0.06 -0.13 0.01 0.00 0.01 -0.37 -0.03 0.03 43 1 0.04 0.07 -0.01 -0.00 -0.01 -0.00 -0.04 0.08 0.12 64 65 66 A A A Frequencies -- 939.6647 947.8748 974.0637 Red. masses -- 4.4603 3.6128 1.3365 Frc consts -- 2.3204 1.9125 0.7471 IR Inten -- 196.3428 4.3663 0.9634 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.06 0.01 0.01 -0.04 0.00 0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.06 -0.00 -0.00 -0.00 3 9 -0.03 -0.03 -0.02 0.02 0.02 0.02 -0.00 -0.00 -0.00 4 8 0.02 0.07 -0.00 -0.03 -0.11 -0.01 -0.00 -0.00 -0.00 5 1 0.04 -0.02 -0.09 -0.05 -0.06 0.04 -0.00 -0.00 -0.00 6 7 -0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 7 7 0.00 0.05 -0.02 -0.00 -0.06 0.02 0.00 -0.00 -0.00 8 7 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 9 7 0.02 0.17 -0.08 0.00 0.11 -0.04 -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 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.02 0.01 0.00 -0.05 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.15 0.02 0.00 0.19 -0.05 -0.00 0.00 -0.00 14 6 0.03 -0.06 0.12 -0.05 0.07 -0.04 0.00 0.00 0.00 15 6 -0.09 0.08 -0.08 0.11 -0.08 0.08 0.00 -0.00 0.00 16 6 -0.04 0.01 -0.07 0.05 -0.06 0.09 0.00 -0.00 0.00 17 6 -0.02 -0.01 -0.02 0.03 0.01 0.02 0.00 -0.00 0.00 18 6 0.05 -0.06 0.06 -0.06 0.10 -0.06 -0.00 0.00 -0.00 19 6 0.00 -0.04 0.02 -0.00 0.07 -0.02 0.00 0.00 -0.00 20 6 0.02 0.06 -0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 21 6 -0.00 -0.00 0.01 -0.01 0.01 0.02 -0.00 0.00 -0.00 22 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.06 -0.20 0.24 -0.04 -0.14 0.17 -0.00 -0.01 0.02 24 6 0.04 -0.04 -0.14 0.03 -0.01 -0.08 0.01 0.00 0.00 25 6 0.01 -0.02 -0.06 0.01 -0.01 -0.04 -0.01 -0.00 -0.00 26 6 -0.00 -0.05 0.02 -0.00 -0.03 0.01 0.11 0.02 0.03 27 6 0.01 -0.07 0.08 0.01 -0.04 0.04 -0.12 -0.02 -0.03 28 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 0.00 0.00 29 6 -0.02 0.11 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 30 6 -0.00 0.05 -0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 32 1 0.01 -0.05 -0.03 -0.03 0.06 0.02 -0.00 -0.00 -0.00 33 1 -0.00 0.05 0.05 0.00 -0.08 -0.06 -0.00 -0.00 -0.00 34 1 -0.04 0.01 -0.06 0.07 -0.06 0.07 0.00 -0.00 0.00 35 1 0.10 -0.01 0.04 -0.11 0.06 -0.04 0.00 0.00 -0.00 36 1 -0.08 -0.00 -0.01 0.06 -0.00 0.11 0.01 0.00 0.00 37 1 -0.13 -0.01 0.52 -0.10 0.00 0.37 -0.04 -0.00 0.01 38 1 0.01 -0.06 0.07 0.02 -0.03 0.05 -0.61 -0.12 -0.13 39 1 -0.11 -0.03 0.11 -0.09 -0.02 0.05 0.72 0.12 0.17 40 1 -0.05 0.10 0.07 -0.03 0.05 0.04 0.02 0.01 0.01 41 1 -0.00 0.04 -0.02 -0.00 0.03 -0.01 -0.02 -0.00 -0.01 42 1 -0.34 -0.03 -0.21 0.47 0.02 0.24 0.00 -0.00 0.00 43 1 0.32 0.23 0.09 -0.37 -0.30 -0.18 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 978.5442 1004.6377 1006.8164 Red. masses -- 6.7125 1.3320 2.9361 Frc consts -- 3.7870 0.7921 1.7535 IR Inten -- 11.4633 0.5435 61.1790 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 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.10 0.52 0.01 6 7 -0.04 0.37 0.29 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 0.02 -0.17 -0.19 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 -0.01 -0.13 0.02 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 0.13 -0.30 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.13 0.16 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 -0.04 0.06 -0.00 0.00 -0.00 -0.18 0.12 -0.07 14 6 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.21 -0.08 0.18 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.05 16 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.04 0.01 -0.06 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 18 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.05 0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 21 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 22 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 23 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 24 6 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 25 6 -0.00 0.00 0.01 0.03 0.00 0.01 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.10 0.02 0.02 -0.01 0.00 0.00 30 6 -0.00 -0.00 0.00 -0.12 -0.02 -0.03 0.01 0.00 0.00 31 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.10 -0.12 -0.44 -0.00 0.00 0.00 -0.04 0.10 0.05 33 1 -0.01 -0.42 -0.33 0.00 -0.00 -0.00 0.01 -0.05 -0.05 34 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.09 0.01 -0.12 35 1 0.01 -0.01 -0.00 0.00 0.00 0.00 0.06 -0.03 0.02 36 1 -0.04 -0.01 -0.06 0.01 -0.00 -0.01 0.11 0.02 -0.18 37 1 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.01 38 1 0.02 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 39 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.01 -0.00 -0.61 -0.10 -0.14 0.03 0.01 0.01 41 1 0.00 -0.00 -0.00 0.73 0.10 0.16 -0.04 -0.01 -0.01 42 1 -0.04 -0.02 -0.02 0.01 -0.00 0.01 0.17 -0.04 0.37 43 1 -0.01 0.03 0.13 -0.01 -0.01 -0.01 -0.33 -0.29 -0.32 70 71 72 A A A Frequencies -- 1037.4447 1041.8059 1054.6966 Red. masses -- 3.1683 2.8893 3.2147 Frc consts -- 2.0091 1.8476 2.1069 IR Inten -- 285.7701 6.8020 24.8404 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 -0.00 0.00 0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.04 0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.00 4 8 0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.15 -0.01 5 1 -0.00 0.03 0.15 -0.00 0.02 0.01 -0.11 0.45 0.04 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 7 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.16 -0.05 8 7 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.00 9 7 -0.00 0.02 0.01 -0.00 -0.03 0.02 -0.01 0.07 0.03 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 12 6 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.08 -0.01 13 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.10 -0.05 0.07 14 6 -0.00 0.00 -0.08 0.01 0.00 -0.02 0.20 0.14 -0.16 15 6 0.07 -0.15 0.08 0.00 -0.01 0.01 -0.03 0.02 0.01 16 6 -0.08 0.23 -0.08 -0.00 0.01 -0.00 0.00 -0.03 -0.01 17 6 -0.05 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 0.05 -0.21 0.04 -0.00 -0.00 0.00 -0.01 0.02 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.00 -0.00 0.00 -0.03 0.00 20 6 -0.03 -0.10 -0.02 -0.00 -0.00 -0.00 0.02 0.02 0.00 21 6 -0.02 0.03 0.04 -0.00 0.00 -0.00 -0.06 0.06 0.03 22 6 0.00 -0.03 0.00 -0.00 0.00 0.01 0.01 -0.07 0.01 23 6 -0.00 -0.03 0.02 -0.00 0.04 0.00 0.00 -0.03 -0.01 24 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.00 25 6 0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.00 0.00 0.01 26 6 0.00 -0.01 0.00 -0.02 0.19 -0.05 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.01 -0.18 0.10 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.01 -0.01 -0.04 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.02 0.20 -0.05 0.00 -0.01 -0.00 30 6 -0.00 0.01 -0.00 0.01 -0.17 0.10 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.23 -0.11 33 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.14 -0.11 34 1 -0.16 0.24 -0.47 -0.01 0.01 -0.01 -0.05 -0.03 0.06 35 1 -0.11 -0.64 -0.12 0.00 -0.02 -0.01 0.10 0.11 -0.05 36 1 0.07 0.02 0.15 0.01 0.00 -0.00 0.11 0.02 0.52 37 1 -0.02 -0.01 0.04 -0.01 0.08 0.04 0.02 -0.08 -0.08 38 1 -0.01 -0.01 0.02 0.03 0.24 -0.39 0.01 0.00 -0.02 39 1 -0.00 0.02 0.01 0.10 -0.43 -0.09 -0.00 0.01 0.00 40 1 -0.00 -0.01 0.00 0.06 0.26 -0.35 -0.00 -0.01 -0.01 41 1 0.00 0.03 0.01 0.07 -0.45 -0.10 0.00 0.01 0.01 42 1 -0.01 0.01 0.03 -0.01 0.00 0.00 -0.16 -0.02 -0.02 43 1 -0.06 -0.03 0.02 -0.01 0.01 0.02 -0.19 0.11 0.31 73 74 75 A A A Frequencies -- 1057.2115 1102.6604 1153.8335 Red. masses -- 3.9979 2.0052 1.3497 Frc consts -- 2.6327 1.4364 1.0587 IR Inten -- 47.5162 15.1491 9.3407 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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.05 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 5 1 0.03 -0.11 -0.02 -0.01 0.07 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.31 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.01 -0.05 -0.02 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.01 0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.27 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 0.03 0.10 0.03 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.09 -0.06 0.12 0.02 0.02 -0.05 -0.00 0.00 0.01 15 6 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.05 -0.03 -0.01 -0.02 0.02 0.00 0.00 -0.00 22 6 -0.00 0.06 -0.01 -0.02 0.05 0.06 0.00 -0.01 -0.02 23 6 -0.00 0.02 0.01 0.01 0.11 -0.06 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.07 -0.07 -0.00 -0.01 0.01 25 6 -0.00 0.00 -0.00 0.04 -0.06 -0.12 -0.01 -0.03 0.05 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.03 0.02 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.06 0.04 -0.02 0.04 0.05 30 6 0.00 -0.00 0.00 0.00 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 -0.01 32 1 0.00 -0.39 -0.14 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.01 -0.44 -0.30 0.00 0.01 0.01 -0.00 -0.00 -0.00 34 1 0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.01 0.00 -0.01 35 1 -0.06 -0.06 0.04 0.01 0.01 -0.01 -0.00 -0.01 -0.00 36 1 -0.07 -0.02 -0.39 0.01 -0.01 0.02 -0.01 0.00 0.02 37 1 -0.01 0.06 0.05 -0.17 0.60 0.58 0.00 -0.03 -0.03 38 1 -0.00 -0.00 0.01 -0.07 -0.08 0.30 -0.08 0.02 0.37 39 1 0.00 -0.01 -0.00 -0.00 -0.02 0.04 0.13 -0.30 -0.34 40 1 0.00 0.00 0.00 -0.06 0.04 0.23 -0.11 -0.03 0.49 41 1 -0.00 -0.01 -0.01 -0.02 0.13 0.01 0.15 -0.42 -0.39 42 1 0.21 0.03 0.17 -0.02 -0.00 -0.02 0.00 -0.00 0.00 43 1 -0.13 -0.08 0.01 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1179.1568 1183.6354 1205.5870 Red. masses -- 1.6174 1.9018 1.5686 Frc consts -- 1.3250 1.5698 1.3432 IR Inten -- 37.2164 10.6510 46.6060 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 0.02 0.03 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 4 8 0.00 0.05 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 5 1 0.04 -0.12 -0.02 0.01 -0.05 -0.01 0.00 -0.03 0.02 6 7 -0.00 0.03 0.02 0.00 -0.09 -0.01 -0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 -0.00 -0.02 -0.00 0.00 -0.00 8 7 -0.00 0.09 -0.02 0.01 0.01 -0.07 -0.00 -0.01 0.00 9 7 -0.01 0.02 0.02 -0.00 0.00 0.01 -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 -0.05 0.05 0.01 0.16 -0.07 -0.00 -0.00 0.00 12 6 0.00 -0.05 -0.04 -0.01 -0.15 0.06 0.00 0.01 -0.00 13 6 0.02 0.02 -0.00 0.00 0.01 0.05 0.00 0.00 -0.01 14 6 0.01 -0.10 -0.09 0.01 -0.03 -0.04 -0.01 0.02 -0.00 15 6 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.04 -0.03 0.04 16 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.03 -0.06 -0.05 18 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.01 -0.06 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 -0.00 -0.10 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 -0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 23 6 0.00 0.00 -0.01 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 0.00 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 -0.01 -0.08 0.04 -0.02 0.64 0.17 0.00 -0.03 -0.01 33 1 0.02 -0.28 -0.42 -0.05 0.12 0.58 0.00 0.01 -0.01 34 1 0.09 -0.00 0.17 0.02 -0.00 0.05 -0.04 0.01 -0.08 35 1 0.03 0.10 0.02 0.03 0.07 0.02 0.35 0.82 0.36 36 1 -0.02 0.04 0.27 -0.01 0.01 0.10 0.03 0.01 -0.12 37 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.02 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 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 0.01 0.00 -0.00 0.00 0.00 42 1 -0.37 0.04 0.46 -0.19 0.03 0.27 0.02 0.00 -0.05 43 1 0.29 -0.06 -0.33 0.07 0.00 -0.01 -0.05 -0.02 0.02 79 80 81 A A A Frequencies -- 1212.2093 1215.7297 1242.1721 Red. masses -- 1.5383 1.2271 1.5168 Frc consts -- 1.3319 1.0686 1.3789 IR Inten -- 55.0342 1.3796 4.3133 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 0.02 0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.03 0.03 0.02 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 -0.02 -0.00 5 1 -0.03 0.17 -0.07 -0.00 0.02 -0.01 -0.01 0.03 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.06 7 7 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.08 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.01 0.03 0.07 9 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 0.01 11 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.03 0.01 12 6 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.04 0.01 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 14 6 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.06 0.03 15 6 -0.06 -0.04 -0.07 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 16 6 0.01 0.06 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 17 6 -0.05 -0.03 -0.06 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.02 0.04 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 20 6 -0.04 -0.12 -0.02 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.02 22 6 -0.00 -0.02 0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 23 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.02 24 6 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.00 25 6 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.04 26 6 -0.00 -0.00 0.01 0.00 0.03 -0.04 -0.00 0.01 0.01 27 6 0.00 -0.01 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.01 28 6 -0.00 0.00 0.01 0.03 -0.03 -0.09 0.00 -0.01 -0.02 29 6 -0.00 0.01 -0.00 -0.00 -0.02 0.03 0.00 -0.01 -0.01 30 6 -0.00 0.01 -0.00 0.01 -0.04 0.01 -0.00 0.00 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.04 0.61 0.31 33 1 -0.01 0.04 0.05 -0.00 0.00 0.00 0.05 -0.30 -0.58 34 1 0.49 0.05 0.78 0.06 0.01 0.10 0.01 0.00 0.01 35 1 -0.06 -0.05 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.00 36 1 0.03 0.03 -0.14 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 37 1 0.01 -0.03 -0.03 -0.02 0.06 0.07 -0.03 0.09 0.12 38 1 -0.01 -0.01 0.08 0.07 0.08 -0.39 -0.00 0.01 -0.01 39 1 0.03 -0.08 -0.05 -0.16 0.49 0.36 0.01 -0.01 -0.03 40 1 0.01 0.02 -0.06 -0.10 -0.11 0.50 0.02 -0.01 -0.06 41 1 -0.01 0.05 0.03 0.09 -0.30 -0.18 -0.00 -0.00 0.01 42 1 0.06 -0.01 -0.08 0.00 -0.00 -0.01 0.01 -0.03 -0.12 43 1 -0.06 -0.01 0.05 -0.01 -0.00 0.01 0.04 0.03 -0.01 82 83 84 A A A Frequencies -- 1247.1294 1250.1809 1282.3615 Red. masses -- 3.2082 1.8860 4.0529 Frc consts -- 2.9399 1.7368 3.9267 IR Inten -- 32.8256 3.1407 66.6249 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.03 0.02 4 8 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.09 -0.01 5 1 -0.01 0.05 0.00 0.00 -0.04 -0.00 -0.01 -0.12 -0.02 6 7 -0.00 -0.03 0.02 0.00 0.02 -0.01 -0.00 0.05 0.00 7 7 0.00 0.00 -0.03 -0.00 -0.01 0.02 -0.00 -0.05 0.05 8 7 -0.01 0.00 0.02 0.01 0.00 -0.02 0.03 0.10 -0.09 9 7 -0.00 -0.03 0.01 0.00 0.01 -0.02 0.02 -0.10 -0.05 10 7 0.03 -0.04 -0.10 0.01 -0.02 -0.05 -0.00 0.00 0.00 11 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.03 12 6 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.08 -0.03 13 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.07 0.04 14 6 -0.00 -0.01 -0.03 0.00 0.02 0.02 0.02 0.31 0.09 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 17 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 20 6 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.06 -0.09 -0.06 21 6 -0.00 0.01 0.02 -0.00 -0.02 -0.00 0.00 -0.16 -0.02 22 6 -0.01 0.00 0.04 0.01 0.04 -0.03 -0.00 0.20 -0.00 23 6 -0.03 0.07 0.09 0.03 -0.07 -0.09 -0.02 -0.00 0.06 24 6 -0.00 0.04 0.01 0.01 -0.04 -0.04 -0.00 0.07 -0.00 25 6 0.04 -0.04 -0.13 -0.04 0.06 0.14 0.00 0.03 -0.05 26 6 0.03 -0.09 -0.08 0.01 -0.03 -0.02 -0.00 -0.01 0.01 27 6 -0.03 0.02 0.10 -0.00 0.03 -0.01 0.00 -0.02 0.00 28 6 -0.08 0.11 0.26 -0.04 0.05 0.13 0.00 0.01 -0.02 29 6 -0.03 0.05 0.09 0.01 -0.04 0.00 -0.00 0.00 0.01 30 6 0.03 0.00 -0.12 -0.00 0.03 -0.01 0.00 -0.02 -0.00 31 6 0.01 -0.02 -0.04 0.01 -0.01 -0.02 -0.00 -0.00 0.00 32 1 -0.01 0.18 0.09 0.01 -0.12 -0.06 -0.00 -0.14 -0.02 33 1 0.01 -0.08 -0.16 -0.01 0.05 0.11 0.01 -0.02 0.08 34 1 -0.02 -0.00 -0.03 0.04 0.00 0.06 0.02 0.03 0.02 35 1 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.13 -0.01 36 1 0.03 0.02 -0.13 -0.05 -0.05 0.20 -0.04 -0.17 0.03 37 1 0.12 -0.30 -0.40 -0.13 0.36 0.48 0.05 -0.21 -0.21 38 1 0.10 -0.06 -0.39 0.08 0.03 -0.43 -0.03 -0.04 0.19 39 1 -0.04 0.03 0.13 0.03 -0.06 -0.08 -0.01 0.02 0.03 40 1 -0.03 0.06 0.11 0.07 0.01 -0.32 -0.01 -0.00 0.03 41 1 0.13 -0.29 -0.36 0.09 -0.28 -0.24 0.02 -0.07 -0.03 42 1 0.03 -0.01 -0.06 -0.05 0.00 0.05 -0.47 0.01 0.27 43 1 -0.04 0.01 0.04 0.05 -0.00 -0.05 0.39 0.08 -0.22 85 86 87 A A A Frequencies -- 1285.1394 1304.9988 1318.8983 Red. masses -- 3.0243 2.6238 2.1612 Frc consts -- 2.9429 2.6327 2.2150 IR Inten -- 35.9844 163.9532 18.6935 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.04 0.05 0.05 -0.03 -0.03 -0.04 0.03 0.03 0.03 3 9 -0.03 -0.03 -0.03 0.02 0.01 0.02 -0.03 -0.03 -0.03 4 8 0.00 0.02 0.00 0.06 -0.00 0.00 0.05 -0.04 -0.00 5 1 -0.00 0.04 -0.01 -0.11 0.82 0.05 -0.09 0.61 0.05 6 7 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 7 7 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.02 0.01 8 7 -0.00 -0.03 0.02 -0.00 -0.01 -0.00 0.01 0.06 -0.06 9 7 0.02 -0.09 -0.05 0.01 -0.07 -0.04 -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 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 12 6 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.01 13 6 -0.00 0.02 -0.01 0.03 0.00 0.01 -0.01 -0.03 0.04 14 6 -0.01 -0.08 -0.02 -0.10 -0.12 -0.08 -0.12 0.07 -0.02 15 6 0.05 -0.04 0.05 -0.05 -0.01 -0.05 0.05 0.01 0.06 16 6 -0.03 -0.03 -0.04 0.04 0.02 0.06 -0.02 -0.03 -0.03 17 6 -0.08 -0.10 -0.10 0.06 0.09 0.07 -0.05 -0.08 -0.06 18 6 -0.06 -0.03 -0.06 0.04 -0.00 0.04 -0.05 -0.01 -0.06 19 6 -0.00 0.09 -0.01 0.00 -0.07 0.00 0.01 0.06 0.01 20 6 0.11 0.06 0.12 -0.07 0.02 -0.08 0.09 0.03 0.10 21 6 -0.02 -0.08 0.04 -0.02 0.00 0.10 0.01 0.02 0.02 22 6 0.01 0.21 -0.03 -0.01 0.08 0.04 -0.01 -0.07 0.02 23 6 -0.01 -0.01 0.04 0.00 -0.06 -0.00 0.00 -0.01 -0.01 24 6 0.00 0.06 -0.02 0.02 0.10 -0.07 0.00 0.01 -0.01 25 6 -0.01 0.04 -0.02 -0.02 0.09 0.01 -0.00 0.01 0.01 26 6 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.00 0.00 27 6 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 -0.00 28 6 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.00 29 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.02 0.01 -0.00 -0.01 0.02 -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 0.05 0.02 -0.00 0.03 0.01 -0.01 0.02 0.05 33 1 -0.00 -0.00 -0.04 -0.01 -0.00 -0.01 0.00 -0.03 0.01 34 1 0.09 -0.04 0.14 -0.05 0.02 -0.06 -0.04 -0.04 -0.04 35 1 0.01 0.20 0.03 0.02 -0.02 0.05 -0.03 0.08 -0.02 36 1 -0.18 -0.16 0.75 0.02 0.01 0.05 0.14 0.09 -0.60 37 1 0.04 -0.16 -0.15 0.00 -0.07 0.00 -0.01 0.03 0.05 38 1 -0.03 -0.03 0.17 -0.04 -0.04 0.21 -0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 0.01 -0.00 40 1 0.01 -0.01 -0.04 0.04 -0.00 -0.16 0.01 0.00 -0.03 41 1 0.02 -0.07 -0.03 0.06 -0.21 -0.13 0.01 -0.02 -0.02 42 1 0.17 -0.01 -0.09 0.04 0.01 -0.07 -0.03 -0.02 -0.00 43 1 -0.08 -0.01 0.03 0.02 -0.03 -0.01 0.29 0.09 -0.11 88 89 90 A A A Frequencies -- 1332.5970 1335.0778 1349.4176 Red. masses -- 1.5114 2.1896 2.6368 Frc consts -- 1.5814 2.2995 2.8289 IR Inten -- 25.0317 8.9122 6.0125 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 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 3 9 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 4 8 -0.03 0.02 0.00 0.01 0.00 -0.00 -0.03 0.02 0.01 5 1 0.05 -0.36 -0.02 -0.01 0.10 -0.00 0.05 -0.33 -0.02 6 7 0.00 0.05 -0.00 0.00 0.14 -0.01 -0.00 -0.06 0.02 7 7 0.00 -0.00 -0.05 0.01 -0.02 -0.11 -0.01 -0.00 0.05 8 7 -0.00 -0.00 -0.04 0.00 0.01 -0.10 -0.01 0.01 0.02 9 7 -0.00 -0.02 0.01 0.01 -0.00 -0.04 0.03 -0.06 -0.08 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 11 6 -0.01 -0.06 0.06 -0.02 -0.14 0.15 0.01 0.05 -0.05 12 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.01 13 6 0.01 0.01 -0.00 0.04 -0.00 0.02 0.02 0.00 -0.03 14 6 0.07 0.00 -0.02 -0.01 -0.03 0.01 0.08 0.01 -0.07 15 6 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 16 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.02 -0.01 -0.02 17 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.02 21 6 -0.01 0.02 0.02 -0.00 -0.01 0.01 -0.03 0.01 0.09 22 6 -0.01 -0.03 0.04 -0.00 0.03 0.01 -0.04 0.01 0.14 23 6 0.01 -0.03 -0.02 -0.00 0.01 0.01 0.01 -0.04 -0.02 24 6 0.01 0.04 -0.03 -0.00 -0.03 0.00 0.02 0.06 -0.08 25 6 -0.01 0.09 -0.03 0.00 -0.05 0.03 -0.02 0.09 0.03 26 6 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.04 0.09 27 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.01 -0.04 -0.01 28 6 0.01 -0.06 0.01 -0.00 0.06 -0.02 -0.01 0.16 -0.07 29 6 -0.00 -0.01 0.03 0.00 -0.00 -0.02 0.00 -0.05 0.02 30 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.07 -0.01 31 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 32 1 -0.01 0.13 0.17 -0.04 0.31 0.41 0.02 -0.10 -0.14 33 1 -0.00 0.02 0.05 -0.01 0.06 0.16 0.01 -0.04 -0.11 34 1 0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 35 1 -0.01 -0.03 -0.03 0.01 0.00 0.01 -0.01 -0.04 -0.04 36 1 0.07 0.05 -0.26 -0.02 -0.02 0.09 0.13 0.08 -0.47 37 1 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.02 38 1 -0.08 -0.07 0.41 0.06 0.05 -0.32 0.06 0.01 -0.27 39 1 -0.09 0.25 0.19 0.08 -0.22 -0.17 0.11 -0.33 -0.24 40 1 0.08 0.05 -0.37 -0.06 -0.05 0.27 -0.05 -0.10 0.29 41 1 0.10 -0.31 -0.22 -0.07 0.21 0.16 -0.04 0.08 0.11 42 1 -0.05 0.01 0.05 -0.08 0.02 0.03 -0.13 0.02 0.08 43 1 -0.23 0.01 0.23 -0.31 0.03 0.37 -0.19 -0.02 0.14 91 92 93 A A A Frequencies -- 1364.9440 1376.7258 1380.7282 Red. masses -- 2.0567 6.5379 4.6359 Frc consts -- 2.2576 7.3011 5.2071 IR Inten -- 71.8098 3.0592 6.1388 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 0.01 -0.01 0.01 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 4 8 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.01 5 1 0.02 -0.17 0.00 -0.01 0.04 -0.01 0.04 -0.29 -0.03 6 7 0.01 0.06 -0.05 -0.01 -0.03 0.05 0.00 0.02 -0.03 7 7 0.01 0.04 -0.08 -0.01 -0.04 0.05 0.00 0.02 -0.02 8 7 0.02 -0.07 0.05 0.00 0.08 -0.07 0.01 -0.03 0.03 9 7 -0.02 -0.01 0.08 -0.06 0.02 0.22 0.04 -0.04 -0.12 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.06 0.05 0.00 0.03 -0.01 -0.00 -0.02 0.00 12 6 -0.01 -0.01 0.05 0.01 -0.01 -0.05 -0.00 -0.01 0.03 13 6 -0.11 0.02 0.07 0.05 -0.02 -0.02 -0.08 0.01 0.03 14 6 0.03 -0.00 -0.03 -0.04 0.04 0.11 0.06 0.04 -0.10 15 6 -0.01 0.01 -0.00 0.02 -0.19 0.03 0.02 -0.17 0.04 16 6 -0.00 0.01 -0.01 0.04 -0.08 0.07 0.03 -0.07 0.05 17 6 0.01 -0.01 0.01 -0.11 0.24 -0.13 -0.09 0.21 -0.10 18 6 0.00 0.01 0.00 0.01 -0.14 0.00 0.02 -0.10 0.02 19 6 -0.01 -0.01 -0.01 0.06 -0.04 0.07 0.05 -0.05 0.06 20 6 -0.00 -0.02 -0.00 -0.02 0.25 -0.05 -0.02 0.23 -0.06 21 6 0.00 0.01 -0.01 0.03 -0.00 -0.10 -0.03 -0.02 0.09 22 6 0.01 -0.03 -0.04 0.05 -0.09 -0.19 -0.03 0.05 0.11 23 6 0.00 -0.04 -0.01 0.01 -0.05 -0.03 -0.01 0.01 0.02 24 6 0.00 0.07 -0.02 -0.00 0.09 0.01 0.01 -0.01 -0.04 25 6 -0.00 0.07 -0.04 0.00 0.13 -0.10 -0.00 -0.12 0.09 26 6 -0.00 -0.03 0.03 -0.00 -0.04 0.04 0.00 0.03 -0.05 27 6 0.01 -0.04 0.00 0.02 -0.09 0.00 -0.02 0.09 0.02 28 6 -0.01 0.10 -0.03 -0.02 0.17 -0.05 0.01 -0.14 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.03 0.07 0.01 0.03 -0.08 30 6 0.01 -0.05 -0.02 0.02 -0.09 -0.04 -0.02 0.08 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.02 0.14 0.15 0.01 -0.08 -0.07 -0.01 0.06 0.04 33 1 -0.01 0.04 0.14 0.01 -0.03 -0.09 0.00 -0.01 0.03 34 1 -0.00 0.01 0.00 0.21 -0.09 0.27 0.20 -0.08 0.28 35 1 0.00 0.00 0.00 0.02 -0.10 0.03 0.04 -0.14 -0.02 36 1 -0.00 0.01 -0.01 -0.01 -0.03 0.11 0.11 0.03 -0.33 37 1 -0.01 0.01 0.06 -0.04 0.07 0.14 0.03 -0.07 -0.08 38 1 0.00 -0.03 0.01 -0.02 -0.07 0.14 0.02 0.05 -0.14 39 1 0.03 -0.10 -0.04 0.00 -0.08 0.03 0.02 -0.00 -0.07 40 1 -0.02 -0.04 0.13 -0.03 -0.05 0.16 0.01 0.02 -0.05 41 1 -0.00 -0.00 0.02 0.00 -0.02 0.02 -0.01 0.04 0.01 42 1 0.41 -0.07 -0.14 -0.16 0.02 0.02 0.21 -0.05 -0.04 43 1 0.55 0.03 -0.53 -0.30 0.04 0.37 0.34 0.05 -0.32 94 95 96 A A A Frequencies -- 1397.4174 1401.2730 1434.9921 Red. masses -- 4.8623 2.8295 4.5698 Frc consts -- 5.5943 3.2734 5.5443 IR Inten -- 111.5954 26.1464 48.2748 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 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.03 0.00 0.04 3 9 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 0.02 4 8 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.02 0.00 0.00 5 1 0.03 -0.21 0.00 -0.02 0.13 0.02 -0.01 0.13 -0.01 6 7 -0.01 -0.04 0.09 0.01 0.03 -0.09 -0.00 -0.01 0.01 7 7 -0.01 -0.04 0.07 0.01 0.05 -0.07 -0.00 -0.00 -0.00 8 7 0.02 0.09 -0.15 -0.03 -0.11 0.17 0.01 -0.00 -0.02 9 7 -0.04 -0.10 0.17 -0.02 -0.04 0.09 -0.00 0.01 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 0.03 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.01 12 6 0.01 -0.00 -0.06 -0.01 0.02 0.06 0.00 0.01 -0.01 13 6 -0.05 -0.01 0.08 0.10 0.02 -0.13 0.00 0.02 0.03 14 6 0.05 -0.05 -0.00 -0.03 0.04 0.03 -0.06 -0.05 -0.03 15 6 -0.01 0.06 -0.01 0.02 0.03 0.02 0.18 0.12 0.19 16 6 -0.02 0.01 -0.02 -0.01 -0.02 -0.01 -0.12 -0.12 -0.15 17 6 0.03 -0.04 0.03 -0.02 -0.01 -0.02 -0.10 -0.03 -0.11 18 6 0.00 0.03 0.00 -0.00 0.01 -0.00 0.15 0.21 0.18 19 6 -0.01 -0.01 -0.02 0.01 -0.00 0.01 -0.08 -0.14 -0.08 20 6 0.01 -0.04 0.01 0.01 0.00 0.01 -0.09 0.03 -0.11 21 6 -0.02 -0.01 0.04 -0.00 -0.01 0.00 -0.00 0.00 0.01 22 6 0.03 -0.01 -0.10 0.01 -0.01 -0.05 0.01 0.01 -0.03 23 6 0.00 -0.11 0.00 0.00 -0.06 -0.00 -0.00 0.01 0.00 24 6 0.02 0.28 -0.13 0.01 0.13 -0.05 -0.00 -0.02 0.01 25 6 0.00 -0.12 0.06 0.00 -0.05 0.02 0.00 0.00 -0.00 26 6 0.02 -0.00 -0.10 0.01 -0.00 -0.04 -0.00 0.00 0.01 27 6 -0.04 0.12 0.10 -0.02 0.05 0.05 0.00 -0.01 -0.01 28 6 0.01 -0.09 0.04 0.00 -0.03 0.02 -0.00 0.00 0.00 29 6 0.03 0.02 -0.15 0.01 0.01 -0.07 -0.00 0.00 0.02 30 6 -0.03 0.06 0.07 -0.01 0.02 0.03 0.00 -0.01 -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 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.01 -0.06 -0.17 -0.01 0.08 0.17 -0.00 0.01 -0.01 34 1 -0.02 0.01 -0.02 -0.00 -0.02 -0.01 0.21 -0.15 0.31 35 1 -0.02 0.01 0.01 -0.03 -0.04 -0.01 -0.05 -0.61 -0.23 36 1 0.03 0.01 -0.11 0.04 0.01 -0.12 -0.02 -0.01 0.10 37 1 -0.01 -0.08 0.07 -0.01 -0.03 0.04 0.00 0.01 -0.00 38 1 0.01 -0.01 -0.06 0.00 -0.01 -0.01 0.00 0.01 -0.01 39 1 0.08 -0.23 -0.17 0.04 -0.11 -0.07 -0.01 0.03 0.02 40 1 -0.06 -0.05 0.28 -0.03 -0.03 0.14 0.00 0.01 -0.03 41 1 -0.02 0.04 0.05 -0.01 0.01 0.02 -0.00 0.02 0.01 42 1 0.41 -0.05 -0.34 -0.64 0.09 0.50 0.00 0.05 -0.18 43 1 -0.10 0.13 0.27 -0.12 -0.18 -0.14 -0.06 -0.14 -0.06 97 98 99 A A A Frequencies -- 1440.7583 1469.9959 1471.9152 Red. masses -- 4.8888 3.3643 1.3085 Frc consts -- 5.9791 4.2833 1.6703 IR Inten -- 10.1140 8.4518 30.7753 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 -0.01 -0.00 0.00 -0.02 0.00 -0.00 0.03 0.00 6 7 0.03 0.08 -0.22 0.00 0.00 -0.01 0.00 0.01 -0.03 7 7 -0.03 0.11 0.19 -0.00 0.00 0.00 0.00 -0.01 -0.00 8 7 0.00 0.14 0.00 -0.00 -0.00 0.01 -0.02 0.05 0.06 9 7 -0.00 0.00 0.01 -0.02 -0.04 0.07 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 0.03 -0.21 -0.23 0.00 -0.00 -0.01 0.00 -0.00 -0.01 12 6 -0.04 -0.11 0.30 -0.00 0.00 0.01 -0.00 -0.04 0.01 13 6 0.02 -0.03 -0.01 -0.00 -0.01 -0.02 -0.02 -0.04 -0.10 14 6 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 17 6 0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 18 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.03 20 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.01 0.02 0.01 -0.06 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.02 0.10 -0.09 -0.00 -0.01 0.00 25 6 0.00 0.00 -0.00 0.00 -0.10 0.06 -0.00 0.01 -0.00 26 6 0.00 -0.00 -0.00 -0.06 0.07 0.19 0.00 -0.01 -0.01 27 6 -0.00 -0.00 0.00 0.05 -0.03 -0.18 -0.00 0.00 0.01 28 6 -0.00 0.00 0.00 0.01 -0.11 0.04 -0.00 0.01 -0.00 29 6 0.00 -0.00 -0.00 -0.05 0.08 0.16 0.00 -0.01 -0.01 30 6 -0.00 -0.00 0.00 0.05 -0.06 -0.18 -0.00 0.01 0.01 31 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 0.00 0.38 0.05 0.00 0.00 -0.00 0.00 -0.04 -0.03 33 1 0.02 -0.46 -0.23 0.00 -0.01 -0.00 -0.01 -0.02 0.05 34 1 -0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.00 0.06 35 1 -0.00 -0.01 -0.00 -0.00 0.02 0.01 0.02 -0.01 0.00 36 1 -0.01 -0.01 0.02 0.03 -0.00 -0.09 0.00 -0.00 0.02 37 1 -0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.01 0.07 0.19 -0.44 -0.00 -0.01 0.03 39 1 0.00 -0.00 0.00 -0.09 0.36 0.09 0.01 -0.03 -0.01 40 1 -0.00 -0.00 0.01 0.05 0.19 -0.37 -0.00 -0.01 0.02 41 1 -0.00 -0.00 0.00 -0.09 0.39 0.13 0.01 -0.03 -0.01 42 1 -0.01 0.04 -0.43 0.06 -0.04 0.13 0.41 -0.24 0.48 43 1 -0.22 -0.13 0.11 0.02 0.12 0.08 0.16 0.59 0.36 100 101 102 A A A Frequencies -- 1500.1462 1503.0911 1512.9473 Red. masses -- 3.4943 4.2226 4.4204 Frc consts -- 4.6332 5.6209 5.9616 IR Inten -- 61.6627 306.0182 212.8544 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 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.05 -0.05 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 5 1 0.00 -0.02 -0.01 0.01 -0.03 0.01 -0.00 0.01 -0.05 6 7 0.01 0.03 -0.07 0.00 0.01 -0.02 -0.00 -0.00 0.00 7 7 0.01 -0.10 -0.11 0.00 -0.02 -0.02 0.00 0.00 -0.00 8 7 -0.03 0.24 0.21 -0.01 0.06 0.05 0.00 -0.01 0.00 9 7 -0.01 -0.01 0.03 0.04 0.01 -0.14 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 -0.01 0.09 0.09 -0.00 0.02 0.02 -0.00 0.00 0.00 12 6 0.01 -0.19 -0.07 0.00 -0.04 -0.01 0.00 0.00 -0.00 13 6 0.02 -0.05 -0.02 -0.00 -0.01 -0.01 0.01 0.01 0.01 14 6 0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.03 0.01 15 6 -0.00 0.01 -0.00 0.00 0.03 0.00 0.02 -0.11 0.02 16 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.14 0.03 -0.19 17 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.17 0.14 0.21 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.04 -0.06 0.05 19 6 0.00 0.00 0.00 0.02 -0.00 0.02 -0.18 0.01 -0.21 20 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.14 0.05 0.16 21 6 0.01 0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.03 22 6 -0.01 -0.01 0.02 -0.02 0.02 0.05 0.01 0.00 -0.03 23 6 -0.01 0.03 0.02 0.04 -0.20 -0.13 0.00 -0.01 -0.01 24 6 0.02 -0.01 -0.07 -0.09 0.19 0.29 -0.01 -0.00 0.04 25 6 -0.00 0.00 0.01 0.01 -0.03 -0.03 0.00 0.00 -0.00 26 6 -0.00 -0.01 0.03 0.01 0.05 -0.09 0.00 0.00 -0.02 27 6 -0.00 0.02 -0.00 0.02 -0.07 -0.01 0.00 -0.01 0.00 28 6 0.01 -0.01 -0.02 -0.03 0.00 0.11 -0.00 0.01 0.01 29 6 -0.00 -0.01 0.01 -0.00 0.08 -0.04 0.00 0.01 -0.01 30 6 -0.01 0.02 0.01 0.04 -0.12 -0.08 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 -0.29 -0.09 0.00 -0.07 -0.02 0.00 0.00 0.00 33 1 -0.04 -0.01 0.32 -0.01 -0.01 0.07 -0.00 0.01 0.01 34 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.37 0.04 0.54 35 1 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.18 0.25 0.18 36 1 -0.02 0.01 0.05 -0.00 0.01 0.01 0.04 0.00 -0.15 37 1 0.02 -0.04 -0.08 -0.11 0.15 0.39 -0.01 0.03 0.04 38 1 0.02 0.01 -0.07 -0.07 -0.00 0.25 -0.01 -0.01 0.05 39 1 0.02 -0.04 -0.05 -0.11 0.26 0.25 -0.01 0.02 0.03 40 1 0.02 -0.00 -0.07 -0.08 0.04 0.32 -0.01 -0.00 0.04 41 1 0.02 -0.05 -0.04 -0.10 0.31 0.24 -0.01 0.03 0.02 42 1 0.01 0.05 -0.69 0.05 -0.01 -0.13 -0.19 0.08 -0.11 43 1 -0.17 -0.24 -0.04 -0.03 -0.01 0.02 -0.07 -0.18 -0.10 103 104 105 A A A Frequencies -- 1564.3314 1578.7133 1584.2435 Red. masses -- 5.3226 4.0749 8.7896 Frc consts -- 7.6742 5.9838 12.9976 IR Inten -- 82.6946 14.7964 408.0935 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 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 8 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.02 0.00 0.01 -0.03 0.03 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.02 7 7 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 7 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 9 7 -0.01 0.06 0.03 0.01 0.02 -0.04 0.00 0.05 -0.01 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 11 6 -0.00 0.03 0.03 -0.00 0.02 0.02 -0.00 0.01 0.01 12 6 -0.00 -0.01 0.02 -0.00 0.00 0.03 -0.00 -0.00 0.02 13 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.05 0.00 -0.07 0.02 0.00 -0.01 0.03 -0.05 -0.08 15 6 -0.05 -0.09 -0.05 -0.03 -0.09 -0.03 0.08 0.39 0.08 16 6 0.02 0.06 0.02 0.01 0.05 0.01 -0.02 -0.19 -0.02 17 6 0.01 -0.14 0.02 0.02 -0.11 0.02 -0.05 0.35 -0.07 18 6 -0.00 0.10 0.01 0.01 0.08 0.01 -0.05 -0.29 -0.08 19 6 0.03 -0.03 0.03 0.01 -0.03 0.01 0.03 0.10 0.03 20 6 -0.01 0.09 -0.03 -0.00 0.08 -0.01 -0.01 -0.30 0.03 21 6 -0.10 -0.10 0.31 -0.03 -0.03 0.10 -0.08 -0.06 0.23 22 6 0.09 0.08 -0.31 0.03 0.03 -0.10 0.07 0.07 -0.22 23 6 -0.01 0.07 0.04 0.02 -0.07 -0.05 -0.00 0.02 0.02 24 6 0.00 -0.15 0.00 -0.06 0.07 0.21 -0.03 -0.07 0.10 25 6 -0.03 0.04 0.10 0.06 -0.10 -0.19 0.02 -0.05 -0.05 26 6 0.02 0.04 -0.10 -0.01 -0.05 0.08 0.00 -0.00 -0.01 27 6 0.02 -0.10 -0.02 -0.03 0.11 0.06 -0.01 0.01 0.03 28 6 -0.03 0.08 0.07 0.04 -0.03 -0.16 0.01 0.03 -0.07 29 6 0.01 0.01 -0.06 -0.03 -0.06 0.16 -0.01 -0.04 0.08 30 6 0.01 -0.05 -0.01 -0.03 0.12 0.02 -0.01 0.06 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 -0.08 -0.03 0.00 -0.06 -0.02 0.00 -0.03 -0.01 33 1 0.00 -0.03 -0.02 0.00 -0.03 -0.03 -0.00 -0.02 -0.01 34 1 -0.05 0.07 -0.09 -0.01 0.06 -0.03 0.00 -0.22 0.06 35 1 -0.05 -0.06 -0.08 -0.03 -0.04 -0.06 0.04 0.17 0.22 36 1 0.15 -0.02 -0.48 0.05 -0.01 -0.16 0.07 -0.00 -0.26 37 1 0.01 0.02 -0.04 -0.04 0.09 0.19 -0.01 0.04 0.05 38 1 -0.07 -0.02 0.34 0.08 0.01 -0.39 0.02 -0.00 -0.07 39 1 -0.07 0.16 0.20 0.10 -0.27 -0.24 0.03 -0.10 -0.05 40 1 -0.05 -0.03 0.24 0.09 0.02 -0.41 0.04 -0.01 -0.16 41 1 -0.06 0.15 0.15 0.11 -0.25 -0.28 0.04 -0.10 -0.12 42 1 -0.05 0.01 -0.04 -0.03 0.01 -0.01 0.08 -0.02 0.01 43 1 -0.05 -0.04 0.01 -0.02 -0.02 0.00 -0.03 0.05 0.06 106 107 108 A A A Frequencies -- 1591.3323 1636.4679 1676.6485 Red. masses -- 4.8494 7.2409 8.7918 Frc consts -- 7.2354 11.4251 14.5617 IR Inten -- 67.6723 0.7825 202.0730 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 -0.01 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 6 7 0.03 -0.06 -0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.01 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.02 0.24 0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.04 0.09 0.34 0.00 -0.00 -0.00 -0.00 0.00 0.01 13 6 -0.01 -0.01 0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.02 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.13 0.05 0.14 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.25 0.03 -0.32 17 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.19 -0.11 0.25 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.17 -0.11 -0.20 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.29 -0.00 0.35 20 6 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.18 0.13 -0.23 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.05 0.01 0.00 -0.03 22 6 -0.01 -0.01 0.04 0.02 0.00 -0.06 -0.00 0.00 0.01 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 24 6 0.01 0.00 -0.02 -0.01 -0.09 0.05 0.00 -0.01 -0.01 25 6 -0.00 0.01 0.01 -0.02 0.37 -0.17 -0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 -0.19 0.18 0.00 -0.00 -0.02 27 6 0.00 -0.00 -0.00 -0.05 0.27 0.04 -0.00 0.01 0.01 28 6 -0.00 -0.00 0.01 0.03 -0.34 0.11 0.00 -0.00 -0.01 29 6 0.00 0.01 -0.01 0.01 0.16 -0.15 -0.00 0.00 0.01 30 6 0.00 -0.01 -0.00 0.04 -0.25 -0.01 0.00 -0.01 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 32 1 0.02 -0.54 -0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.04 -0.37 -0.42 -0.00 0.00 0.00 -0.00 -0.00 -0.01 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.26 0.04 0.36 35 1 0.01 0.00 0.01 -0.00 0.00 0.00 -0.05 0.26 -0.04 36 1 -0.02 -0.00 0.06 0.02 -0.00 -0.07 -0.01 -0.01 0.10 37 1 0.00 -0.01 -0.02 -0.00 0.06 0.04 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.01 0.09 -0.14 -0.32 -0.00 -0.01 0.02 39 1 -0.00 0.02 0.01 0.11 -0.16 -0.32 0.00 -0.02 -0.01 40 1 -0.01 0.00 0.03 -0.07 0.12 0.23 0.00 0.01 -0.02 41 1 -0.01 0.01 0.02 -0.07 0.08 0.26 -0.00 0.01 0.00 42 1 0.02 -0.01 0.05 -0.00 0.00 -0.00 0.06 -0.02 0.02 43 1 -0.02 0.05 0.11 -0.00 -0.00 0.00 -0.00 0.03 0.02 109 110 111 A A A Frequencies -- 1691.8715 2380.4694 3113.9901 Red. masses -- 6.0960 12.6760 1.0656 Frc consts -- 10.2809 42.3213 6.0881 IR Inten -- 17.8669 59.0673 4.6258 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 0.01 -0.01 -0.02 0.16 -0.20 -0.52 -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 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.06 -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 0.08 -0.17 -0.23 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 0.07 -0.03 -0.30 0.00 -0.00 -0.01 -0.00 0.00 0.00 30 6 -0.09 0.17 0.24 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.22 0.28 0.72 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 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.06 0.13 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.08 0.32 0.12 0.00 0.01 -0.00 -0.00 0.00 -0.00 40 1 -0.05 -0.14 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.08 -0.33 -0.12 -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 0.38 0.06 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.50 -0.54 0.54 112 113 114 A A A Frequencies -- 3192.6222 3213.3114 3223.9187 Red. masses -- 1.0894 1.1021 1.0887 Frc consts -- 6.5423 6.7044 6.6667 IR Inten -- 38.5431 1.0620 6.1078 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.09 0.01 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.08 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 0.00 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 0.65 -0.46 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 -0.02 -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 -0.18 0.88 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.27 0.33 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 42 1 -0.00 -0.00 -0.00 0.22 0.88 0.14 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.21 0.22 -0.22 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3236.5020 3244.4416 3252.3883 Red. masses -- 1.0899 1.0960 1.0958 Frc consts -- 6.7265 6.7973 6.8292 IR Inten -- 0.7631 3.1519 1.4945 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.00 0.01 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 38 1 0.01 -0.05 -0.01 0.09 -0.41 -0.05 -0.01 0.03 0.00 39 1 0.00 0.01 -0.01 -0.06 -0.56 0.70 0.00 0.04 -0.05 40 1 -0.17 0.84 0.10 0.01 -0.04 -0.01 0.10 -0.48 -0.06 41 1 -0.04 -0.31 0.38 -0.00 -0.04 0.05 -0.07 -0.54 0.68 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 -0.00 118 119 120 A A A Frequencies -- 3254.2594 3255.9236 3292.5733 Red. masses -- 1.0910 1.0884 1.0937 Frc consts -- 6.8074 6.7982 6.9860 IR Inten -- 1.6952 7.6273 8.9578 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 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.08 -0.01 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 -0.01 -0.07 0.05 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 0.00 -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 -0.00 -0.00 0.00 0.00 0.01 -0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.03 0.99 0.02 -0.00 0.06 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 -0.06 -0.01 -0.01 0.99 0.11 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.15 0.80 -0.56 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.06 0.01 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 40 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 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 -- 3293.2788 3304.5232 3839.2483 Red. masses -- 1.0973 1.1000 1.0660 Frc consts -- 7.0115 7.0770 9.2580 IR Inten -- 2.5612 0.6924 24.3248 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.01 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 0.01 0.04 -0.08 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 -0.01 -0.08 0.04 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 -0.00 -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 -0.00 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 -0.11 -0.45 0.87 -0.02 -0.07 0.14 -0.00 0.00 -0.00 33 1 -0.01 -0.14 0.08 0.07 0.85 -0.48 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -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 -0.01 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 -- 5415.14805******************** X -0.20684 -0.63388 0.74526 Y 0.01515 0.75957 0.65025 Z 0.97826 -0.14579 0.14751 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01599 0.00279 0.00265 Rotational constants (GHZ): 0.33328 0.05807 0.05517 Zero-point vibrational energy 803993.4 (Joules/Mol) 192.15903 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.91 24.02 39.99 44.76 58.33 (Kelvin) 66.65 84.17 97.77 128.36 147.20 186.74 199.99 227.71 235.75 255.80 277.65 319.53 354.23 400.04 412.82 426.23 453.81 494.85 512.71 530.35 572.02 586.06 589.24 638.45 646.96 665.96 685.13 696.19 778.56 782.96 800.72 818.56 822.44 830.89 845.64 866.50 925.16 947.57 965.94 970.35 972.28 1000.72 1008.19 1057.12 1084.36 1121.27 1131.80 1139.60 1177.82 1211.11 1220.10 1228.91 1233.58 1253.92 1260.92 1289.51 1305.16 1309.47 1351.97 1363.78 1401.46 1407.91 1445.45 1448.58 1492.65 1498.93 1517.47 1521.09 1586.48 1660.11 1696.54 1702.99 1734.57 1744.10 1749.16 1787.21 1794.34 1798.73 1845.03 1849.03 1877.60 1897.60 1917.31 1920.88 1941.51 1963.85 1980.80 1986.56 2010.57 2016.12 2064.63 2072.93 2115.00 2117.76 2158.38 2162.61 2176.79 2250.72 2271.42 2279.37 2289.57 2354.51 2412.32 2434.23 3424.96 4480.34 4593.47 4623.24 4638.50 4656.60 4668.03 4679.46 4682.15 4684.55 4737.28 4738.29 4754.47 5523.82 Zero-point correction= 0.306225 (Hartree/Particle) Thermal correction to Energy= 0.331219 Thermal correction to Enthalpy= 0.332164 Thermal correction to Gibbs Free Energy= 0.247124 Sum of electronic and zero-point Energies= -1752.799095 Sum of electronic and thermal Energies= -1752.774101 Sum of electronic and thermal Enthalpies= -1752.773157 Sum of electronic and thermal Free Energies= -1752.858196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.843 95.304 178.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.952 Vibrational 206.066 89.342 98.025 Vibration 1 0.593 1.986 7.365 Vibration 2 0.593 1.986 6.993 Vibration 3 0.593 1.984 5.981 Vibration 4 0.594 1.983 5.757 Vibration 5 0.594 1.981 5.232 Vibration 6 0.595 1.979 4.968 Vibration 7 0.596 1.974 4.507 Vibration 8 0.598 1.969 4.212 Vibration 9 0.602 1.957 3.677 Vibration 10 0.604 1.947 3.410 Vibration 11 0.612 1.923 2.949 Vibration 12 0.615 1.914 2.818 Vibration 13 0.621 1.893 2.570 Vibration 14 0.623 1.887 2.505 Vibration 15 0.628 1.870 2.351 Vibration 16 0.635 1.850 2.199 Vibration 17 0.648 1.807 1.942 Vibration 18 0.661 1.769 1.758 Vibration 19 0.679 1.714 1.546 Vibration 20 0.684 1.698 1.492 Vibration 21 0.690 1.681 1.438 Vibration 22 0.703 1.644 1.334 Vibration 23 0.723 1.588 1.194 Vibration 24 0.732 1.562 1.138 Vibration 25 0.741 1.537 1.086 Vibration 26 0.764 1.475 0.972 Vibration 27 0.772 1.454 0.936 Vibration 28 0.774 1.450 0.928 Vibration 29 0.803 1.375 0.815 Vibration 30 0.809 1.362 0.797 Vibration 31 0.820 1.332 0.758 Vibration 32 0.833 1.303 0.720 Vibration 33 0.840 1.286 0.700 Vibration 34 0.896 1.159 0.563 Vibration 35 0.899 1.152 0.556 Vibration 36 0.912 1.125 0.531 Vibration 37 0.925 1.098 0.506 Vibration 38 0.928 1.093 0.501 Vibration 39 0.934 1.080 0.490 Vibration 40 0.945 1.058 0.471 Vibration 41 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.214240-113 -113.669099 -261.732773 Total V=0 0.152916D+28 27.184453 62.594516 Vib (Bot) 0.237497-129 -129.624342 -298.471078 Vib (Bot) 1 0.149694D+02 1.175206 2.706011 Vib (Bot) 2 0.124085D+02 1.093721 2.518386 Vib (Bot) 3 0.745056D+01 0.872189 2.008290 Vib (Bot) 4 0.665462D+01 0.823123 1.895311 Vib (Bot) 5 0.510327D+01 0.707849 1.629882 Vib (Bot) 6 0.446410D+01 0.649734 1.496067 Vib (Bot) 7 0.353035D+01 0.547818 1.261398 Vib (Bot) 8 0.303601D+01 0.482303 1.110543 Vib (Bot) 9 0.230490D+01 0.362651 0.835035 Vib (Bot) 10 0.200499D+01 0.302113 0.695641 Vib (Bot) 11 0.157082D+01 0.196128 0.451601 Vib (Bot) 12 0.146321D+01 0.165308 0.380636 Vib (Bot) 13 0.127803D+01 0.106540 0.245316 Vib (Bot) 14 0.123231D+01 0.090720 0.208889 Vib (Bot) 15 0.113057D+01 0.053296 0.122718 Vib (Bot) 16 0.103600D+01 0.015360 0.035367 Vib (Bot) 17 0.889879D+00 -0.050669 -0.116670 Vib (Bot) 18 0.794141D+00 -0.100102 -0.230494 Vib (Bot) 19 0.692191D+00 -0.159774 -0.367894 Vib (Bot) 20 0.667608D+00 -0.175478 -0.404054 Vib (Bot) 21 0.643316D+00 -0.191576 -0.441119 Vib (Bot) 22 0.597609D+00 -0.223583 -0.514818 Vib (Bot) 23 0.538527D+00 -0.268793 -0.618918 Vib (Bot) 24 0.515596D+00 -0.287690 -0.662431 Vib (Bot) 25 0.494375D+00 -0.305943 -0.704460 Vib (Bot) 26 0.449101D+00 -0.347656 -0.800508 Vib (Bot) 27 0.435204D+00 -0.361307 -0.831940 Vib (Bot) 28 0.432151D+00 -0.364364 -0.838980 Vib (Bot) 29 0.388409D+00 -0.410710 -0.945696 Vib (Bot) 30 0.381477D+00 -0.418532 -0.963705 Vib (Bot) 31 0.366597D+00 -0.435811 -1.003492 Vib (Bot) 32 0.352361D+00 -0.453012 -1.043098 Vib (Bot) 33 0.344486D+00 -0.462828 -1.065701 Vib (Bot) 34 0.292476D+00 -0.533909 -1.229372 Vib (Bot) 35 0.289989D+00 -0.537618 -1.237912 Vib (Bot) 36 0.280213D+00 -0.552512 -1.272205 Vib (Bot) 37 0.270804D+00 -0.567344 -1.306359 Vib (Bot) 38 0.268808D+00 -0.570559 -1.313760 Vib (Bot) 39 0.264525D+00 -0.577534 -1.329821 Vib (Bot) 40 0.257246D+00 -0.589651 -1.357721 Vib (Bot) 41 0.247362D+00 -0.606667 -1.396902 Vib (V=0) 0.169516D+12 11.229210 25.856211 Vib (V=0) 1 0.154778D+02 1.189709 2.739406 Vib (V=0) 2 0.129186D+02 1.111216 2.558669 Vib (V=0) 3 0.796732D+01 0.901312 2.075348 Vib (V=0) 4 0.717338D+01 0.855724 1.970377 Vib (V=0) 5 0.562771D+01 0.750332 1.727702 Vib (V=0) 6 0.499201D+01 0.698276 1.607839 Vib (V=0) 7 0.406559D+01 0.609123 1.402558 Vib (V=0) 8 0.357690D+01 0.553507 1.274498 Vib (V=0) 9 0.285850D+01 0.456139 1.050299 Vib (V=0) 10 0.256640D+01 0.409324 0.942503 Vib (V=0) 11 0.214848D+01 0.332132 0.764761 Vib (V=0) 12 0.204629D+01 0.310966 0.716026 Vib (V=0) 13 0.187235D+01 0.272387 0.627195 Vib (V=0) 14 0.182988D+01 0.262423 0.604251 Vib (V=0) 15 0.173620D+01 0.239599 0.551696 Vib (V=0) 16 0.165035D+01 0.217575 0.500985 Vib (V=0) 17 0.152073D+01 0.182051 0.419189 Vib (V=0) 18 0.143843D+01 0.157890 0.363555 Vib (V=0) 19 0.135389D+01 0.131583 0.302982 Vib (V=0) 20 0.133409D+01 0.125184 0.288247 Vib (V=0) 21 0.131477D+01 0.118851 0.273664 Vib (V=0) 22 0.127919D+01 0.106935 0.246227 Vib (V=0) 23 0.123485D+01 0.091616 0.210953 Vib (V=0) 24 0.121822D+01 0.085726 0.197390 Vib (V=0) 25 0.120314D+01 0.080316 0.184936 Vib (V=0) 26 0.117208D+01 0.068957 0.158780 Vib (V=0) 27 0.116287D+01 0.065533 0.150895 Vib (V=0) 28 0.116087D+01 0.064785 0.149173 Vib (V=0) 29 0.113314D+01 0.054282 0.124989 Vib (V=0) 30 0.112891D+01 0.052658 0.121250 Vib (V=0) 31 0.111999D+01 0.049216 0.113324 Vib (V=0) 32 0.111168D+01 0.045982 0.105877 Vib (V=0) 33 0.110718D+01 0.044219 0.101819 Vib (V=0) 34 0.107926D+01 0.033126 0.076276 Vib (V=0) 35 0.107801D+01 0.032622 0.075115 Vib (V=0) 36 0.107317D+01 0.030667 0.070613 Vib (V=0) 37 0.106863D+01 0.028826 0.066373 Vib (V=0) 38 0.106768D+01 0.028440 0.065486 Vib (V=0) 39 0.106566D+01 0.027619 0.063596 Vib (V=0) 40 0.106230D+01 0.026245 0.060432 Vib (V=0) 41 0.105784D+01 0.024421 0.056231 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265608D+08 7.424241 17.094946 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000000052 -0.000000012 2 9 0.000000087 -0.000000096 0.000000055 3 9 -0.000000329 0.000000029 -0.000000042 4 8 0.000000221 0.000000065 -0.000000041 5 1 0.000000111 -0.000000022 -0.000000022 6 7 0.000000136 0.000000300 0.000000016 7 7 -0.000000022 0.000000311 0.000000015 8 7 0.000000008 0.000000261 -0.000000032 9 7 -0.000000049 0.000000060 0.000000126 10 7 -0.000000166 -0.000000314 0.000000062 11 6 -0.000000016 0.000000330 0.000000017 12 6 0.000000170 0.000000304 -0.000000047 13 6 0.000000001 0.000000233 -0.000000046 14 6 0.000000060 0.000000103 -0.000000109 15 6 -0.000000080 0.000000093 -0.000000037 16 6 -0.000000004 -0.000000037 -0.000000042 17 6 -0.000000058 -0.000000122 -0.000000033 18 6 -0.000000118 -0.000000025 0.000000064 19 6 -0.000000208 -0.000000318 0.000000059 20 6 -0.000000142 0.000000209 0.000000061 21 6 0.000000012 0.000000111 -0.000000112 22 6 0.000000011 -0.000000115 0.000000045 23 6 0.000000163 -0.000000067 0.000000010 24 6 0.000000080 -0.000000150 0.000000018 25 6 0.000000023 -0.000000125 -0.000000018 26 6 0.000000108 -0.000000165 -0.000000022 27 6 0.000000062 -0.000000238 -0.000000029 28 6 -0.000000082 -0.000000243 0.000000022 29 6 -0.000000150 -0.000000184 -0.000000020 30 6 -0.000000104 -0.000000171 0.000000009 31 6 -0.000000129 -0.000000240 0.000000006 32 1 -0.000000036 0.000000336 0.000000015 33 1 0.000000235 0.000000268 -0.000000018 34 1 0.000000128 -0.000000052 -0.000000016 35 1 -0.000000191 -0.000000185 0.000000047 36 1 -0.000000125 0.000000124 0.000000020 37 1 0.000000272 -0.000000072 -0.000000048 38 1 0.000000198 -0.000000125 -0.000000027 39 1 0.000000115 -0.000000223 -0.000000002 40 1 -0.000000256 -0.000000198 0.000000035 41 1 -0.000000165 -0.000000126 0.000000001 42 1 -0.000000094 0.000000282 0.000000028 43 1 0.000000089 0.000000247 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000336 RMS 0.000000142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000251 RMS 0.000000036 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 --- 0.00089 0.00302 0.00400 0.00523 0.00594 Eigenvalues --- 0.00768 0.01141 0.01271 0.01436 0.01531 Eigenvalues --- 0.01574 0.01579 0.01753 0.01832 0.01862 Eigenvalues --- 0.01894 0.01936 0.02270 0.02327 0.02349 Eigenvalues --- 0.02431 0.02490 0.02616 0.02667 0.02712 Eigenvalues --- 0.02727 0.02878 0.03028 0.03250 0.03464 Eigenvalues --- 0.03776 0.04263 0.04320 0.04655 0.05343 Eigenvalues --- 0.05593 0.05860 0.06258 0.06499 0.07310 Eigenvalues --- 0.07387 0.07596 0.08215 0.09696 0.10448 Eigenvalues --- 0.10871 0.10981 0.11398 0.11456 0.11738 Eigenvalues --- 0.11851 0.11903 0.11966 0.12720 0.12812 Eigenvalues --- 0.13977 0.14817 0.15474 0.15693 0.16336 Eigenvalues --- 0.17768 0.17782 0.18177 0.18410 0.19088 Eigenvalues --- 0.19443 0.19703 0.20260 0.20953 0.21308 Eigenvalues --- 0.22902 0.23570 0.23660 0.24577 0.26392 Eigenvalues --- 0.27192 0.27544 0.28716 0.29440 0.29748 Eigenvalues --- 0.31453 0.32118 0.34511 0.34659 0.34981 Eigenvalues --- 0.35735 0.35874 0.36306 0.36510 0.36889 Eigenvalues --- 0.36908 0.37031 0.37100 0.37508 0.37677 Eigenvalues --- 0.37960 0.38145 0.38333 0.38493 0.38691 Eigenvalues --- 0.40296 0.41464 0.41816 0.42931 0.43745 Eigenvalues --- 0.43807 0.43999 0.44825 0.45959 0.47919 Eigenvalues --- 0.48033 0.48170 0.48728 0.50462 0.51957 Eigenvalues --- 0.52133 0.53134 0.53264 0.54032 0.55315 Eigenvalues --- 0.57008 0.63570 1.27391 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35802 0.00000 0.00000 0.00000 0.00000 3.35802 R2 3.21037 0.00000 0.00000 0.00000 0.00000 3.21037 R3 2.52893 -0.00000 0.00000 -0.00000 -0.00000 2.52893 R4 2.56351 -0.00000 0.00000 -0.00000 -0.00000 2.56351 R5 1.82500 0.00000 0.00000 0.00000 0.00000 1.82500 R6 2.66645 0.00000 0.00000 0.00000 0.00000 2.66645 R7 2.56837 0.00000 0.00000 0.00000 0.00000 2.56837 R8 2.48721 -0.00000 0.00000 -0.00000 -0.00000 2.48721 R9 2.55145 -0.00000 0.00000 0.00000 0.00000 2.55145 R10 2.49344 -0.00000 0.00000 -0.00000 -0.00000 2.49344 R11 2.55061 -0.00000 0.00000 -0.00000 -0.00000 2.55061 R12 2.71462 0.00000 0.00000 -0.00000 -0.00000 2.71462 R13 2.52495 0.00000 0.00000 0.00000 0.00000 2.52495 R14 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R15 2.19504 0.00000 0.00000 0.00000 0.00000 2.19504 R16 2.04312 -0.00000 0.00000 -0.00000 -0.00000 2.04312 R17 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R18 2.91973 0.00000 0.00000 0.00000 0.00000 2.91973 R19 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.96480 -0.00000 0.00000 0.00000 0.00000 2.96480 R22 2.78167 0.00000 0.00000 0.00000 0.00000 2.78168 R23 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R24 2.63556 -0.00000 0.00000 -0.00000 -0.00000 2.63556 R25 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64493 -0.00000 0.00000 -0.00000 -0.00000 2.64493 R28 2.58779 -0.00000 0.00000 -0.00000 -0.00000 2.58779 R29 2.05650 -0.00000 0.00000 -0.00000 -0.00000 2.05650 R30 2.57287 -0.00000 0.00000 -0.00000 -0.00000 2.57287 R31 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R32 2.04931 0.00000 0.00000 0.00000 0.00000 2.04931 R33 2.63284 -0.00000 0.00000 -0.00000 -0.00000 2.63284 R34 2.04324 -0.00000 0.00000 -0.00000 -0.00000 2.04324 R35 2.77893 -0.00000 0.00000 0.00000 0.00000 2.77893 R36 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R37 2.64739 0.00000 0.00000 0.00000 0.00000 2.64739 R38 2.61749 0.00000 0.00000 0.00000 0.00000 2.61749 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R41 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 R42 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R43 2.70209 0.00000 0.00000 0.00000 0.00000 2.70209 R44 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R45 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R46 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 A1 1.55268 0.00000 0.00000 0.00000 0.00000 1.55268 A2 1.89068 -0.00000 0.00000 -0.00000 -0.00000 1.89068 A3 1.78655 -0.00000 0.00000 -0.00000 -0.00000 1.78655 A4 1.78240 -0.00000 0.00000 -0.00000 -0.00000 1.78240 A5 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A6 2.10381 -0.00000 0.00000 -0.00000 -0.00000 2.10381 A7 2.25723 -0.00000 0.00000 0.00000 0.00000 2.25723 A8 1.96059 -0.00000 0.00000 -0.00000 -0.00000 1.96059 A9 2.01413 0.00000 0.00000 0.00000 0.00000 2.01413 A10 2.14941 -0.00000 0.00000 -0.00000 -0.00000 2.14941 A11 2.11963 -0.00000 0.00000 0.00000 0.00000 2.11963 A12 1.92528 0.00000 0.00000 0.00000 0.00000 1.92528 A13 2.21866 0.00000 0.00000 0.00000 0.00000 2.21866 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94669 A16 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A17 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A18 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A19 1.88249 -0.00000 0.00000 -0.00000 -0.00000 1.88249 A20 1.91972 -0.00000 0.00000 0.00000 0.00000 1.91972 A21 1.83448 -0.00000 0.00000 -0.00000 -0.00000 1.83448 A22 1.94220 -0.00000 0.00000 -0.00000 -0.00000 1.94220 A23 1.95606 0.00000 0.00000 -0.00000 -0.00000 1.95606 A24 1.90816 0.00000 0.00000 -0.00000 -0.00000 1.90816 A25 1.96687 -0.00000 0.00000 -0.00000 -0.00000 1.96687 A26 1.85740 -0.00000 0.00000 0.00000 0.00000 1.85740 A27 2.08873 -0.00000 0.00000 -0.00000 -0.00000 2.08873 A28 2.11203 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A29 2.07823 0.00000 0.00000 0.00000 0.00000 2.07823 A30 2.08485 -0.00000 0.00000 0.00000 0.00000 2.08485 A31 2.12871 0.00000 0.00000 -0.00000 -0.00000 2.12871 A32 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A33 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A35 2.11798 -0.00000 0.00000 -0.00000 -0.00000 2.11798 A36 2.03967 -0.00000 0.00000 -0.00000 -0.00000 2.03967 A37 2.08086 -0.00000 0.00000 0.00000 0.00000 2.08086 A38 2.15974 0.00000 0.00000 0.00000 0.00000 2.15974 A39 2.15643 0.00000 0.00000 0.00000 0.00000 2.15643 A40 2.07510 0.00000 0.00000 0.00000 0.00000 2.07510 A41 2.12339 0.00000 0.00000 0.00000 0.00000 2.12340 A42 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A43 2.22977 0.00000 0.00000 0.00000 0.00000 2.22977 A44 2.04696 -0.00000 0.00000 0.00000 0.00000 2.04696 A45 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A46 1.96458 -0.00000 0.00000 -0.00000 -0.00000 1.96458 A47 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A48 2.12746 -0.00000 0.00000 -0.00000 -0.00000 2.12746 A49 1.94409 0.00000 0.00000 -0.00000 -0.00000 1.94409 A50 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A51 2.23424 0.00000 0.00000 0.00000 0.00000 2.23424 A52 2.00275 0.00000 0.00000 0.00000 0.00000 2.00275 A53 2.08951 -0.00000 0.00000 -0.00000 -0.00000 2.08951 A54 2.19081 0.00000 0.00000 0.00000 0.00000 2.19081 A55 2.12563 0.00000 0.00000 0.00000 0.00000 2.12563 A56 2.08021 -0.00000 0.00000 -0.00000 -0.00000 2.08021 A57 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A58 2.10739 -0.00000 0.00000 0.00000 0.00000 2.10739 A59 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A60 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 A61 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A62 2.10295 0.00000 0.00000 0.00000 0.00000 2.10295 A63 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A64 2.09165 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0.00000 0.00337 D9 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D10 -0.01052 0.00000 0.00000 0.00000 0.00000 -0.01052 D11 3.12560 -0.00000 0.00000 -0.00000 -0.00000 3.12560 D12 -0.01133 0.00000 0.00000 0.00000 0.00000 -0.01133 D13 -3.04750 0.00000 0.00000 0.00000 0.00000 -3.04750 D14 0.00495 -0.00000 0.00000 -0.00000 -0.00000 0.00495 D15 -3.13029 -0.00000 0.00000 -0.00000 -0.00000 -3.13029 D16 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D17 -3.12189 -0.00000 0.00000 -0.00000 -0.00000 -3.12189 D18 3.03868 -0.00000 0.00000 -0.00000 -0.00000 3.03867 D19 -0.09774 -0.00000 0.00000 -0.00000 -0.00000 -0.09774 D20 1.75718 0.00000 0.00000 0.00000 0.00000 1.75718 D21 -0.34777 0.00000 0.00000 0.00000 0.00000 -0.34777 D22 -2.43808 -0.00000 0.00000 0.00000 0.00000 -2.43808 D23 -1.25606 -0.00000 0.00000 0.00000 0.00000 -1.25606 D24 2.92218 0.00000 0.00000 0.00000 0.00000 2.92218 D25 0.83187 -0.00000 0.00000 0.00000 0.00000 0.83187 D26 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D27 -3.08291 -0.00000 0.00000 0.00000 0.00000 -3.08291 D28 -0.01445 -0.00000 0.00000 -0.00000 -0.00000 -0.01445 D29 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D30 1.17871 -0.00000 0.00000 0.00000 0.00000 1.17871 D31 -0.90771 -0.00000 0.00000 0.00000 0.00000 -0.90771 D32 -2.96939 0.00000 0.00000 -0.00000 -0.00000 -2.96939 D33 -3.02427 -0.00000 0.00000 0.00000 0.00000 -3.02427 D34 1.17249 0.00000 0.00000 0.00000 0.00000 1.17249 D35 -0.88918 0.00000 0.00000 -0.00000 -0.00000 -0.88918 D36 -0.93108 -0.00000 0.00000 -0.00000 -0.00000 -0.93108 D37 -3.01750 -0.00000 0.00000 0.00000 0.00000 -3.01750 D38 1.20401 0.00000 0.00000 -0.00000 -0.00000 1.20401 D39 -0.08726 -0.00000 0.00000 -0.00000 -0.00000 -0.08726 D40 -3.12965 -0.00000 0.00000 -0.00000 -0.00000 -3.12965 D41 1.93140 -0.00000 0.00000 -0.00000 -0.00000 1.93140 D42 -1.11099 -0.00000 0.00000 -0.00000 -0.00000 -1.11099 D43 -2.22285 -0.00000 0.00000 -0.00000 -0.00000 -2.22285 D44 1.01794 -0.00000 0.00000 -0.00000 -0.00000 1.01794 D45 0.11707 0.00000 0.00000 0.00000 0.00000 0.11707 D46 -3.00841 0.00000 0.00000 0.00000 0.00000 -3.00841 D47 -1.94805 0.00000 0.00000 0.00000 0.00000 -1.94805 D48 1.20966 0.00000 0.00000 0.00000 0.00000 1.20966 D49 2.24388 0.00000 0.00000 0.00000 0.00000 2.24388 D50 -0.88160 -0.00000 0.00000 0.00000 0.00000 -0.88159 D51 -3.07176 0.00000 0.00000 0.00000 0.00000 -3.07176 D52 -0.02101 0.00000 0.00000 0.00000 0.00000 -0.02101 D53 -0.02744 0.00000 0.00000 0.00000 0.00000 -0.02744 D54 3.02331 0.00000 0.00000 0.00000 0.00000 3.02331 D55 0.04433 -0.00000 0.00000 -0.00000 -0.00000 0.04433 D56 3.12849 -0.00000 0.00000 -0.00000 -0.00000 3.12849 D57 -2.99864 -0.00000 0.00000 0.00000 0.00000 -2.99864 D58 0.08552 -0.00000 0.00000 -0.00000 -0.00000 0.08552 D59 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D60 -0.06820 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D61 0.08955 0.00000 0.00000 -0.00000 -0.00000 0.08955 D62 -3.12221 0.00000 0.00000 -0.00000 -0.00000 -3.12221 D63 -3.11021 -0.00000 0.00000 0.00000 0.00000 -3.11021 D64 0.11025 0.00000 0.00000 0.00000 0.00000 0.11025 D65 0.10230 -0.00000 0.00000 -0.00000 -0.00000 0.10230 D66 -2.96042 0.00000 0.00000 -0.00000 -0.00000 -2.96042 D67 -0.04281 0.00000 0.00000 0.00000 0.00000 -0.04281 D68 3.01600 -0.00000 0.00000 0.00000 0.00000 3.01600 D69 3.03204 0.00000 0.00000 -0.00000 -0.00000 3.03204 D70 -0.05047 -0.00000 0.00000 -0.00000 -0.00000 -0.05047 D71 0.08209 0.00000 0.00000 -0.00000 -0.00000 0.08208 D72 -3.11431 -0.00000 0.00000 -0.00000 -0.00000 -3.11431 D73 -3.07531 0.00000 0.00000 -0.00000 -0.00000 -3.07531 D74 0.01149 -0.00000 0.00000 -0.00000 -0.00000 0.01149 D75 0.01199 0.00000 0.00000 0.00000 0.00000 0.01199 D76 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D77 -3.11239 0.00000 0.00000 0.00000 0.00000 -3.11239 D78 0.01290 0.00000 0.00000 0.00000 0.00000 0.01290 D79 -3.01211 0.00000 0.00000 -0.00000 -0.00000 -3.01211 D80 0.12828 -0.00000 0.00000 -0.00000 -0.00000 0.12828 D81 0.14653 0.00000 0.00000 -0.00000 -0.00000 0.14653 D82 -2.99626 -0.00000 0.00000 -0.00000 -0.00000 -2.99626 D83 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D84 0.01809 -0.00000 0.00000 -0.00000 -0.00000 0.01809 D85 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D86 -3.12231 0.00000 0.00000 -0.00000 -0.00000 -3.12231 D87 3.13666 0.00000 0.00000 0.00000 0.00000 3.13666 D88 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D89 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D90 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D91 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D92 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D93 3.12683 -0.00000 0.00000 0.00000 0.00000 3.12683 D94 -0.01034 0.00000 0.00000 0.00000 0.00000 -0.01034 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D97 3.13462 -0.00000 0.00000 0.00000 0.00000 3.13462 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D100 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13966 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D102 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D103 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D104 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D105 -3.13913 -0.00000 0.00000 -0.00000 -0.00000 -3.13913 D106 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.518860D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.777 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6989 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3383 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3565 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9658 -DE/DX = 0.0 ! ! R6 R(4,14) 1.411 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3591 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3502 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3195 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3497 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4365 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3361 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3448 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1616 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5451 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0886 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0937 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5689 -DE/DX = 0.0 ! ! R22 R(14,21) 1.472 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3947 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3873 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3996 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3694 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0883 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3615 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3868 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0844 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3932 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0812 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4004 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4009 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3851 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0853 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0847 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4008 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.385 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0849 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9617 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.3279 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3617 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.124 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7969 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5393 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3297 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.3336 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.401 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1519 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4461 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3105 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1201 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5687 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.5369 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5332 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9894 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.936 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.859 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.9921 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.1079 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2801 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0742 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.3297 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.6931 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.421 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.6755 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.0106 -DE/DX = 0.0 ! ! A29 A(16,15,20) 119.0736 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.453 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.9658 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3826 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.7149 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8121 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.3512 -DE/DX = 0.0 ! ! A36 A(17,18,19) 116.8646 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.2243 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.7442 -DE/DX = 0.0 ! ! A39 A(18,19,20) 123.5542 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.8944 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.6616 -DE/DX = 0.0 ! ! A42 A(15,20,19) 119.3593 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7565 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.2822 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9555 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.562 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4793 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.8943 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.388 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.5922 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0125 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7491 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.72 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5244 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7894 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1872 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0234 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7443 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5049 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7469 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8258 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4899 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6838 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.843 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.966 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1909 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9074 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6553 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4373 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.655 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7309 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.614 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9034 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9715 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.175 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.9386 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.2748 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.8224 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -166.2509 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -48.0159 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 71.0179 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1929 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8216 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6026 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.0837 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6492 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.6088 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2834 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.3522 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.832 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -178.8712 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 174.1032 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -5.5999 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.6788 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.9257 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.6917 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.9671 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.4284 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 47.6624 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5938 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6378 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.8277 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9523 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.535 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -52.008 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.1335 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -173.2781 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 67.1789 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.9465 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -53.3469 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -172.8899 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.9847 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.9998 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3159 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.6609 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.6552 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -127.3602 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3237 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.7076 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.369 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.6151 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.3084 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5649 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.5116 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.9988 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.2037 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5723 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.2228 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.5401 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.2494 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.8096 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.8997 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8878 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.9078 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 5.1307 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.8893 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.2019 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.3169 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.8616 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.6197 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4527 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 172.8042 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.7233 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.8918 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7031 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4366 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.2021 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6582 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.687 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7529 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.3267 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.7393 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.5814 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.3499 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.3953 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -171.6733 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.6988 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 1.0365 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.3698 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -178.895 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.7176 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.2559 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.3491 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.6773 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1234 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8699 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.1541 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5924 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.1481 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9896 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6005 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2618 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1683 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.8896 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9697 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0276 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0828 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9442 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8589 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.1141 -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 0.206339D+01 0.524462D+01 0.174942D+02 x -0.364743D-01 -0.927083D-01 -0.309242D+00 y -0.194355D+01 -0.494000D+01 -0.164781D+02 z 0.692014D+00 0.175892D+01 0.586714D+01 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 0.394116D+03 0.584020D+02 0.649809D+02 aniso 0.525050D+03 0.778044D+02 0.865691D+02 xx 0.170054D+03 0.251994D+02 0.280382D+02 yx -0.363050D+02 -0.537984D+01 -0.598588D+01 yy 0.300848D+03 0.445811D+02 0.496032D+02 zx -0.200712D+02 -0.297424D+01 -0.330929D+01 zy -0.101840D+03 -0.150912D+02 -0.167912D+02 zz 0.711445D+03 0.105425D+03 0.117302D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.39291566 17.15507772 -4.65303410 9 -0.42608519 7.09154966 -12.15593494 9 5.49068544 14.97259077 -15.11516885 8 5.25497442 12.73487342 -7.40543703 1 3.46687925 12.62706394 -7.05653438 7 9.22006327 6.55889464 -10.22444788 7 8.98961143 9.62350531 -13.20150077 7 8.84991302 10.62764890 -10.86012215 7 3.69238568 20.46547924 -8.21793783 7 -0.01966644 34.19529146 -6.23442913 6 9.21608113 7.18861685 -12.71441847 6 8.97025742 8.77106968 -9.11534930 6 8.36691114 13.27749707 -10.52224575 6 5.57310559 13.77906846 -9.83821629 6 3.82176518 12.44070689 -11.82104517 6 2.37583038 10.35575107 -11.09108382 6 0.95192465 9.08221137 -12.88659438 6 0.81136228 9.93215413 -15.38729263 6 2.32290748 11.93207292 -16.02934656 6 3.84804592 13.15621274 -14.35749001 6 4.91939382 16.48190256 -9.90937809 6 4.31014640 18.03912336 -7.89153916 6 3.58342066 20.16190227 -3.87186344 6 3.30346292 21.66798977 -6.01316501 6 2.60405995 24.35747063 -6.01542919 6 2.46151637 25.76280336 -3.77747833 6 1.78704671 28.29144159 -3.82598373 6 1.24453008 29.46518919 -6.13559565 6 1.39244412 28.07769337 -8.38517675 6 2.06774080 25.55003938 -8.31734282 6 0.54726830 32.07515018 -6.19220701 1 9.39610443 5.81368263 -14.21491147 1 8.85903319 9.13843922 -7.11020236 1 2.44834052 9.59852391 -9.19073511 1 -0.56482877 9.08567400 -16.65959420 1 4.87434143 17.38939160 -11.74624640 1 3.32156447 20.69364760 -1.91648754 1 2.90039586 24.89344434 -1.97248771 1 1.68293207 29.37362573 -2.08817819 1 0.97434356 28.99341311 -10.17109071 1 2.19060226 24.45590348 -10.04575009 1 8.83756625 14.22326213 -12.28747770 1 9.53786076 14.01925659 -8.98912456 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.206339D+01 0.524462D+01 0.174942D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.206339D+01 0.524462D+01 0.174942D+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 0.394116D+03 0.584020D+02 0.649809D+02 aniso 0.525050D+03 0.778044D+02 0.865691D+02 xx 0.170484D+03 0.252632D+02 0.281091D+02 yx -0.220249D+02 -0.326376D+01 -0.363142D+01 yy 0.601502D+03 0.891334D+02 0.991743D+02 zx 0.343239D+02 0.508628D+01 0.565925D+01 zy 0.208776D+03 0.309374D+02 0.344225D+02 zz 0.410361D+03 0.608093D+02 0.676595D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\27-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Tes t GenChk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2544222741, 5.3369819632,7.7661058682\F,-0.1585033255,7.3212778012,1.3733783837\F, 2.9474659652,10.156898101,4.8317776674\O,2.765408569,5.9181886469,5.08 24764589\H,1.8168583942,5.7369322593,5.0739346277\N,4.9302711802,6.200 3002333,1.5409010737\N,4.8159773148,8.2299754177,2.5379261755\N,4.7135 423242,7.2421900187,3.4526597007\N,1.8953091043,7.7064199491,8.7769180 63\N,-0.1777086587,9.1806305733,15.9377258884\C,4.9473011202,7.5532687 1,1.4128391226\C,4.773139805,6.0420045097,2.8380404367\C,4.4373641708, 7.5475718928,4.8289005066\C,2.9495839592,7.314134643,5.1741680985\C,2. 0504096983,8.0763247648,4.1387904625\C,1.2923614337,7.3517388186,3.215 5851011\C,0.5642376947,8.0299134684,2.2488243582\C,0.5076567221,9.4282 408605,2.2273480273\C,1.3001551668,10.0934748145,3.1243823882\C,2.0833 190426,9.4674932382,4.045521775\C,2.5865677726,7.8339347161,6.50262889 5\C,2.2350935144,7.1087382682,7.6312270826\C,1.7990098303,5.4869598719 ,9.395897603\C,1.6609901356,6.8235984587,9.7639506959\C,1.2732444907,7 .3069870587,11.0975557965\C,1.1676246744,6.4420233634,12.1938763738\C, 0.7945638761,6.919730737,13.4393374322\C,0.5214037098,8.2829718163,13. 6094117815\C,0.6298558908,9.1568648643,12.5199680413\C,1.003166925,8.6 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Job cpu time: 0 days 2 hours 45 minutes 33.7 seconds. Elapsed time: 0 days 0 hours 41 minutes 25.7 seconds. File lengths (MBytes): RWF= 1303 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 27 08:53:25 2023.