Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146444/Gau-2721152.inp" -scrdir="/scratch/webmo-1704971/146444/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2721153. Copyright (c) 1988-2019, 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 C.01, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C10H14 tert-butyl benzene Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.53775 B2 1.40142 B3 1.38854 B4 1.39187 B5 1.3877 B6 1.39664 B7 1.08141 B8 1.08402 B9 1.0835 B10 1.08402 B11 1.08353 B12 1.54473 B13 1.0935 B14 1.09254 B15 1.09134 B16 1.54473 B17 1.09254 B18 1.0935 B19 1.09134 B20 1.53764 B21 1.0931 B22 1.0931 B23 1.09243 A1 119.90096 A2 121.63061 A3 120.25216 A4 119.03547 A5 117.23529 A6 120.24518 A7 120.10955 A8 120.52418 A9 120.09627 A10 118.54386 A11 109.46081 A12 110.29532 A13 110.90906 A14 111.84587 A15 109.46081 A16 110.90906 A17 110.29532 A18 111.84587 A19 112.38998 A20 111.85877 A21 111.85877 A22 109.5671 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 -180. D8 180. D9 -180. D10 -59.93232 D11 179.79386 D12 -60.46552 D13 59.89807 D14 59.93232 D15 60.46552 D16 -179.79386 D17 -59.89807 D18 -180. D19 -60.88647 D20 60.88647 D21 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 estimate D2E/DX2 ! ! R2 R(1,13) 1.5447 estimate D2E/DX2 ! ! R3 R(1,17) 1.5447 estimate D2E/DX2 ! ! R4 R(1,21) 1.5376 estimate D2E/DX2 ! ! R5 R(2,3) 1.4014 estimate D2E/DX2 ! ! R6 R(2,7) 1.3966 estimate D2E/DX2 ! ! R7 R(3,4) 1.3885 estimate D2E/DX2 ! ! R8 R(3,12) 1.0835 estimate D2E/DX2 ! ! R9 R(4,5) 1.3919 estimate D2E/DX2 ! ! R10 R(4,11) 1.084 estimate D2E/DX2 ! ! R11 R(5,6) 1.3877 estimate D2E/DX2 ! ! R12 R(5,10) 1.0835 estimate D2E/DX2 ! ! R13 R(6,7) 1.3939 estimate D2E/DX2 ! ! R14 R(6,9) 1.084 estimate D2E/DX2 ! ! R15 R(7,8) 1.0814 estimate D2E/DX2 ! ! R16 R(13,14) 1.0935 estimate D2E/DX2 ! ! R17 R(13,15) 1.0925 estimate D2E/DX2 ! ! R18 R(13,16) 1.0913 estimate D2E/DX2 ! ! R19 R(17,18) 1.0925 estimate D2E/DX2 ! ! R20 R(17,19) 1.0935 estimate D2E/DX2 ! ! R21 R(17,20) 1.0913 estimate D2E/DX2 ! ! R22 R(21,22) 1.0931 estimate D2E/DX2 ! ! R23 R(21,23) 1.0931 estimate D2E/DX2 ! ! R24 R(21,24) 1.0924 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4608 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4608 estimate D2E/DX2 ! ! A3 A(2,1,21) 112.39 estimate D2E/DX2 ! ! A4 A(13,1,17) 109.3711 estimate D2E/DX2 ! ! A5 A(13,1,21) 108.0521 estimate D2E/DX2 ! ! A6 A(17,1,21) 108.0521 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.901 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.8638 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.2353 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6306 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.8255 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.5439 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2522 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.6516 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0963 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.0355 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.4403 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.5242 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.4375 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1095 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.4529 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.409 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.2452 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.3459 estimate D2E/DX2 ! ! A25 A(1,13,14) 110.2953 estimate D2E/DX2 ! ! A26 A(1,13,15) 110.9091 estimate D2E/DX2 ! ! A27 A(1,13,16) 111.8459 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.1104 estimate D2E/DX2 ! ! A29 A(14,13,16) 107.7485 estimate D2E/DX2 ! ! A30 A(15,13,16) 107.7875 estimate D2E/DX2 ! ! A31 A(1,17,18) 110.9091 estimate D2E/DX2 ! ! A32 A(1,17,19) 110.2953 estimate D2E/DX2 ! ! A33 A(1,17,20) 111.8459 estimate D2E/DX2 ! ! A34 A(18,17,19) 108.1104 estimate D2E/DX2 ! ! A35 A(18,17,20) 107.7875 estimate D2E/DX2 ! ! A36 A(19,17,20) 107.7485 estimate D2E/DX2 ! ! A37 A(1,21,22) 111.8588 estimate D2E/DX2 ! ! A38 A(1,21,23) 111.8588 estimate D2E/DX2 ! ! A39 A(1,21,24) 109.5671 estimate D2E/DX2 ! ! A40 A(22,21,23) 108.3572 estimate D2E/DX2 ! ! A41 A(22,21,24) 107.5051 estimate D2E/DX2 ! ! A42 A(23,21,24) 107.5051 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -59.9323 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 120.0677 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 59.9323 estimate D2E/DX2 ! ! D4 D(17,1,2,7) -120.0677 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(21,1,2,7) 0.0 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 179.7939 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -60.4655 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 59.8981 estimate D2E/DX2 ! ! D10 D(17,1,13,14) 59.8742 estimate D2E/DX2 ! ! D11 D(17,1,13,15) 179.6148 estimate D2E/DX2 ! ! D12 D(17,1,13,16) -60.0216 estimate D2E/DX2 ! ! D13 D(21,1,13,14) -57.5177 estimate D2E/DX2 ! ! D14 D(21,1,13,15) 62.2229 estimate D2E/DX2 ! ! D15 D(21,1,13,16) -177.4135 estimate D2E/DX2 ! ! D16 D(2,1,17,18) 60.4655 estimate D2E/DX2 ! ! D17 D(2,1,17,19) -179.7939 estimate D2E/DX2 ! ! D18 D(2,1,17,20) -59.8981 estimate D2E/DX2 ! ! D19 D(13,1,17,18) -179.6148 estimate D2E/DX2 ! ! D20 D(13,1,17,19) -59.8742 estimate D2E/DX2 ! ! D21 D(13,1,17,20) 60.0216 estimate D2E/DX2 ! ! D22 D(21,1,17,18) -62.2229 estimate D2E/DX2 ! ! D23 D(21,1,17,19) 57.5177 estimate D2E/DX2 ! ! D24 D(21,1,17,20) 177.4135 estimate D2E/DX2 ! ! D25 D(2,1,21,22) -60.8865 estimate D2E/DX2 ! ! D26 D(2,1,21,23) 60.8865 estimate D2E/DX2 ! ! D27 D(2,1,21,24) 180.0 estimate D2E/DX2 ! ! D28 D(13,1,21,22) 178.2329 estimate D2E/DX2 ! ! D29 D(13,1,21,23) -59.9942 estimate D2E/DX2 ! ! D30 D(13,1,21,24) 59.1193 estimate D2E/DX2 ! ! D31 D(17,1,21,22) 59.9942 estimate D2E/DX2 ! ! D32 D(17,1,21,23) -178.2329 estimate D2E/DX2 ! ! D33 D(17,1,21,24) -59.1193 estimate D2E/DX2 ! ! D34 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D35 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D36 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D37 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D38 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D39 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D40 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D41 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D42 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D43 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D44 D(12,3,4,5) -180.0 estimate D2E/DX2 ! ! D45 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D47 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D48 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D49 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D50 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D51 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D52 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D53 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D54 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D55 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D56 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D57 D(9,6,7,8) 0.0 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= 133 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537745 3 6 0 1.214875 0.000000 2.236356 4 6 0 1.256786 0.000000 3.624265 5 6 0 0.076178 0.000000 4.361470 6 6 0 -1.137738 0.000000 3.689064 7 6 0 -1.173127 0.000000 2.295623 8 1 0 -2.137600 0.000000 1.806506 9 1 0 -2.067821 0.000000 4.245877 10 1 0 0.105325 0.000000 5.444577 11 1 0 2.214614 0.000000 4.131879 12 1 0 2.150645 -0.000000 1.690117 13 6 0 0.729729 1.260486 -0.514645 14 1 0 0.740903 1.272422 -1.608023 15 1 0 0.229415 2.168606 -0.170193 16 1 0 1.764803 1.299271 -0.170922 17 6 0 0.729729 -1.260486 -0.514645 18 1 0 0.229415 -2.168606 -0.170193 19 1 0 0.740903 -1.272422 -1.608023 20 1 0 1.764803 -1.299271 -0.170922 21 6 0 -1.421723 0.000000 -0.585701 22 1 0 -1.986039 -0.886331 -0.284335 23 1 0 -1.986039 0.886331 -0.284335 24 1 0 -1.367922 0.000000 -1.676807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537745 0.000000 3 C 2.545036 1.401420 0.000000 4 C 3.835989 2.435791 1.388542 0.000000 5 C 4.362135 2.824752 2.410962 1.391871 0.000000 6 C 3.860523 2.433643 2.764986 2.395401 1.387704 7 C 2.578005 1.396640 2.388737 2.769434 2.414226 8 H 2.798714 2.154430 3.379920 3.850468 3.380629 9 H 4.722643 3.407325 3.848930 3.382220 2.147113 10 H 5.445595 3.908251 3.394669 2.153925 1.083499 11 H 4.687956 3.410871 2.143008 1.084022 2.150725 12 H 2.735282 2.156036 1.083533 2.130708 3.382239 13 C 1.544729 2.516672 3.064670 4.358577 5.078627 14 H 2.180306 3.473306 4.077126 5.409440 6.139688 15 H 2.187338 2.769934 3.386068 4.489572 5.026161 16 H 2.198146 2.778881 2.790253 4.043468 5.008207 17 C 1.544729 2.516672 3.064670 4.358577 5.078627 18 H 2.187338 2.769934 3.386068 4.489572 5.026161 19 H 2.180306 3.473306 4.077126 5.409440 6.139688 20 H 2.198146 2.778881 2.790253 4.043468 5.008207 21 C 1.537641 2.555449 3.862079 4.989812 5.168966 22 H 2.193349 2.837237 4.169571 5.155449 5.159635 23 H 2.193349 2.837237 4.169571 5.155449 5.159635 24 H 2.163999 3.493502 4.688677 5.915274 6.208560 6 7 8 9 10 6 C 0.000000 7 C 1.393890 0.000000 8 H 2.131606 1.081409 0.000000 9 H 1.084018 2.145686 2.440368 0.000000 10 H 2.151054 3.398580 4.273905 2.481822 0.000000 11 H 3.381471 3.853391 4.934483 4.283952 2.484406 12 H 3.848279 3.378475 4.289824 4.932278 4.275430 13 C 4.769426 3.620399 3.898480 5.663716 6.122992 14 H 5.762593 4.530013 4.643689 6.616353 7.194594 15 H 4.633122 3.570745 3.770007 5.429716 6.020289 16 H 5.001234 4.050108 4.563669 5.990427 5.997983 17 C 4.769426 3.620399 3.898480 5.663716 6.122992 18 H 4.633122 3.570745 3.770007 5.429716 6.020289 19 H 5.762593 4.530013 4.643689 6.616353 7.194594 20 H 5.001234 4.050108 4.563669 5.990427 5.997983 21 C 4.284187 2.892028 2.497026 4.874586 6.220621 22 H 4.158497 2.846505 2.275999 4.616827 6.162777 23 H 4.158497 2.846505 2.275999 4.616827 6.162777 24 H 5.370806 3.977203 3.567335 5.963895 7.272177 11 12 13 14 15 11 H 0.000000 12 H 2.442600 0.000000 13 C 5.038243 2.910121 0.000000 14 H 6.061135 3.805806 1.093500 0.000000 15 H 5.210727 3.443069 1.092539 1.769780 0.000000 16 H 4.517137 2.302269 1.091342 1.764753 1.764414 17 C 5.038243 2.910121 2.520972 2.758845 3.482475 18 H 5.210727 3.443069 3.482475 3.764259 4.337211 19 H 6.061135 3.805806 2.758845 2.544845 3.764259 20 H 4.517137 2.302269 2.782424 3.118852 3.792570 21 C 5.956383 4.235700 2.494517 2.709455 2.757128 22 H 6.159059 4.668640 3.469476 3.721368 3.775435 23 H 6.159059 4.668640 2.751078 3.055721 2.562322 24 H 6.824617 4.869958 2.709167 2.463926 3.086134 16 17 18 19 20 16 H 0.000000 17 C 2.782424 0.000000 18 H 3.792570 1.092539 0.000000 19 H 3.118852 1.093500 1.769780 0.000000 20 H 2.598542 1.091342 1.764414 1.764753 0.000000 21 C 3.466135 2.494517 2.757128 2.709455 3.466135 22 H 4.342641 2.751078 2.562322 3.055721 3.775208 23 H 3.775208 3.469476 3.775435 3.721368 4.342641 24 H 3.710763 2.709167 3.086134 2.463926 3.710763 21 22 23 24 21 C 0.000000 22 H 1.093095 0.000000 23 H 1.093095 1.772662 0.000000 24 H 1.092432 1.762564 1.762564 0.000000 Stoichiometry C10H14 Framework group CS[SG(C8H6),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514733 -1.365268 0.000000 2 6 0 0.000421 0.083620 0.000000 3 6 0 1.379134 0.334873 -0.000000 4 6 0 1.883580 1.628543 -0.000000 5 6 0 1.018160 2.718659 -0.000000 6 6 0 -0.350871 2.491776 0.000000 7 6 0 -0.851025 1.190708 0.000000 8 1 0 -1.923625 1.052959 0.000000 9 1 0 -1.040675 3.327997 0.000000 10 1 0 1.408469 3.729415 -0.000000 11 1 0 2.956114 1.785947 -0.000000 12 1 0 2.077838 -0.493291 0.000000 13 6 0 0.000421 -2.094638 -1.260486 14 1 0 -0.355339 -3.128580 -1.272422 15 1 0 -0.355589 -1.602482 -2.168606 16 1 0 1.090833 -2.117532 -1.299271 17 6 0 0.000421 -2.094638 1.260486 18 1 0 -0.355589 -1.602482 2.168606 19 1 0 -0.355339 -3.128580 1.272422 20 1 0 1.090833 -2.117532 1.299271 21 6 0 -2.050516 -1.440840 0.000000 22 1 0 -2.481265 -0.967839 0.886331 23 1 0 -2.481265 -0.967839 -0.886331 24 1 0 -2.365350 -2.486922 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5606941 0.9460834 0.8153655 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.4025422325 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.29D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -389.616393712 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19178 -10.17990 -10.17212 -10.17164 -10.17006 Alpha occ. eigenvalues -- -10.16994 -10.16930 -10.15935 -10.15912 -10.15911 Alpha occ. eigenvalues -- -0.86415 -0.81836 -0.74778 -0.73718 -0.68990 Alpha occ. eigenvalues -- -0.68889 -0.61532 -0.60295 -0.55229 -0.51451 Alpha occ. eigenvalues -- -0.46289 -0.46065 -0.44752 -0.44403 -0.42726 Alpha occ. eigenvalues -- -0.42041 -0.39966 -0.38311 -0.37568 -0.37026 Alpha occ. eigenvalues -- -0.36311 -0.35526 -0.33614 -0.32639 -0.32125 Alpha occ. eigenvalues -- -0.25518 -0.24736 Alpha virt. eigenvalues -- -0.01400 -0.01068 -0.00172 0.01419 0.01841 Alpha virt. eigenvalues -- 0.02966 0.03454 0.03671 0.04184 0.05544 Alpha virt. eigenvalues -- 0.05967 0.05976 0.06347 0.06791 0.07760 Alpha virt. eigenvalues -- 0.09213 0.09522 0.09669 0.10141 0.10399 Alpha virt. eigenvalues -- 0.11710 0.12678 0.13029 0.13174 0.13773 Alpha virt. eigenvalues -- 0.13848 0.15250 0.16200 0.16248 0.16352 Alpha virt. eigenvalues -- 0.17014 0.17049 0.18139 0.18661 0.19297 Alpha virt. eigenvalues -- 0.19416 0.19903 0.20504 0.20609 0.21303 Alpha virt. eigenvalues -- 0.21704 0.21998 0.22288 0.22931 0.23707 Alpha virt. eigenvalues -- 0.24064 0.24604 0.24774 0.25048 0.25653 Alpha virt. eigenvalues -- 0.26174 0.26817 0.26847 0.27151 0.27862 Alpha virt. eigenvalues -- 0.30276 0.30537 0.31527 0.31956 0.32293 Alpha virt. eigenvalues -- 0.33330 0.34102 0.35561 0.36952 0.38173 Alpha virt. eigenvalues -- 0.41998 0.44434 0.44468 0.46280 0.48094 Alpha virt. eigenvalues -- 0.48420 0.49585 0.49754 0.51263 0.51880 Alpha virt. eigenvalues -- 0.52316 0.52338 0.53635 0.53863 0.54375 Alpha virt. eigenvalues -- 0.54724 0.55008 0.57469 0.58079 0.58347 Alpha virt. eigenvalues -- 0.60306 0.61604 0.62183 0.63076 0.63201 Alpha virt. eigenvalues -- 0.63475 0.64064 0.64631 0.64635 0.65231 Alpha virt. eigenvalues -- 0.65690 0.65887 0.67798 0.68012 0.68670 Alpha virt. eigenvalues -- 0.69874 0.71399 0.72305 0.73083 0.75104 Alpha virt. eigenvalues -- 0.75752 0.76445 0.77496 0.78527 0.79193 Alpha virt. eigenvalues -- 0.79507 0.80611 0.81856 0.82492 0.83511 Alpha virt. eigenvalues -- 0.84016 0.84051 0.84819 0.86054 0.87027 Alpha virt. eigenvalues -- 0.90080 0.90172 0.92149 0.93447 0.95489 Alpha virt. eigenvalues -- 1.00653 1.03160 1.03363 1.05249 1.05461 Alpha virt. eigenvalues -- 1.07760 1.09650 1.10596 1.14123 1.14220 Alpha virt. eigenvalues -- 1.17114 1.18595 1.19482 1.20854 1.22387 Alpha virt. eigenvalues -- 1.23461 1.23828 1.25993 1.27723 1.29388 Alpha virt. eigenvalues -- 1.29447 1.30889 1.31023 1.33864 1.35035 Alpha virt. eigenvalues -- 1.35582 1.36228 1.36337 1.39687 1.40420 Alpha virt. eigenvalues -- 1.41175 1.44522 1.46182 1.48484 1.48651 Alpha virt. eigenvalues -- 1.48741 1.49979 1.52255 1.52579 1.54486 Alpha virt. eigenvalues -- 1.56884 1.60012 1.61938 1.65466 1.66262 Alpha virt. eigenvalues -- 1.69100 1.69286 1.76974 1.78306 1.78939 Alpha virt. eigenvalues -- 1.80998 1.87810 1.90927 1.91985 1.93130 Alpha virt. eigenvalues -- 1.93667 1.95869 1.99597 2.00083 2.01279 Alpha virt. eigenvalues -- 2.03160 2.10440 2.14675 2.18664 2.21297 Alpha virt. eigenvalues -- 2.22847 2.26080 2.27681 2.28841 2.29672 Alpha virt. eigenvalues -- 2.31545 2.34742 2.35195 2.36485 2.37134 Alpha virt. eigenvalues -- 2.38625 2.41717 2.42213 2.42923 2.44698 Alpha virt. eigenvalues -- 2.46817 2.49216 2.55350 2.61612 2.65111 Alpha virt. eigenvalues -- 2.66220 2.66872 2.67538 2.71039 2.73771 Alpha virt. eigenvalues -- 2.74308 2.74557 2.76030 2.77236 2.78757 Alpha virt. eigenvalues -- 2.82041 2.83571 2.85184 2.85192 2.85439 Alpha virt. eigenvalues -- 2.89094 2.91528 2.96213 2.97304 2.98988 Alpha virt. eigenvalues -- 3.04147 3.05320 3.07141 3.08022 3.13311 Alpha virt. eigenvalues -- 3.15804 3.16335 3.19325 3.21622 3.22954 Alpha virt. eigenvalues -- 3.23833 3.24702 3.26543 3.28721 3.29658 Alpha virt. eigenvalues -- 3.30041 3.32200 3.33002 3.33220 3.34466 Alpha virt. eigenvalues -- 3.38481 3.40358 3.40886 3.43967 3.48076 Alpha virt. eigenvalues -- 3.51026 3.51410 3.51762 3.56566 3.56753 Alpha virt. eigenvalues -- 3.57530 3.58457 3.59505 3.60029 3.61584 Alpha virt. eigenvalues -- 3.62699 3.65940 3.66081 3.66948 3.67634 Alpha virt. eigenvalues -- 3.67960 3.69217 3.72801 3.74326 3.75411 Alpha virt. eigenvalues -- 3.76736 3.77888 3.81022 3.82769 3.84749 Alpha virt. eigenvalues -- 3.86186 3.90253 3.91033 3.94269 3.94626 Alpha virt. eigenvalues -- 3.96361 3.96846 3.97828 4.02242 4.09387 Alpha virt. eigenvalues -- 4.14686 4.17969 4.22629 4.23562 4.23865 Alpha virt. eigenvalues -- 4.26510 4.28906 4.34816 4.43923 4.48171 Alpha virt. eigenvalues -- 4.53619 4.56838 4.62212 4.66342 4.84762 Alpha virt. eigenvalues -- 4.91299 5.30674 23.68884 23.85038 24.00927 Alpha virt. eigenvalues -- 24.01498 24.03396 24.05698 24.08662 24.12497 Alpha virt. eigenvalues -- 24.14537 24.19636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.137853 -1.042382 -0.226134 -0.013742 -0.039626 0.276595 2 C -1.042382 6.793623 0.534564 0.132057 -0.390260 -0.008382 3 C -0.226134 0.534564 6.431784 0.147946 0.163623 -0.540864 4 C -0.013742 0.132057 0.147946 5.383975 0.301779 0.305811 5 C -0.039626 -0.390260 0.163623 0.301779 5.145180 0.182991 6 C 0.276595 -0.008382 -0.540864 0.305811 0.182991 5.877772 7 C 0.219860 -0.656211 -0.647524 -0.335627 0.313310 0.010390 8 H -0.009159 -0.074965 0.030111 -0.006923 0.030203 -0.047195 9 H -0.000188 0.021204 -0.012143 0.027559 -0.071260 0.416389 10 H 0.001181 -0.005396 0.044390 -0.093611 0.437600 -0.077136 11 H -0.002618 0.035791 -0.067819 0.426613 -0.076045 0.023906 12 H 0.042906 -0.069716 0.369998 -0.054542 0.023586 -0.008528 13 C 0.300552 -0.097601 -0.089555 0.028591 0.003261 0.006061 14 H -0.031532 0.045115 0.007029 -0.000803 0.000139 0.000138 15 H 0.019162 -0.042513 -0.020815 -0.002761 0.001105 -0.003395 16 H -0.003314 -0.062253 0.035506 0.019117 0.000688 -0.001091 17 C 0.300552 -0.097601 -0.089555 0.028591 0.003261 0.006061 18 H 0.019162 -0.042513 -0.020815 -0.002761 0.001105 -0.003395 19 H -0.031532 0.045115 0.007029 -0.000803 0.000139 0.000138 20 H -0.003314 -0.062253 0.035506 0.019117 0.000688 -0.001091 21 C -0.439692 0.378744 0.069419 -0.042367 0.022779 -0.108518 22 H 0.015505 -0.088385 -0.021151 -0.002748 0.000809 0.013596 23 H 0.015505 -0.088385 -0.021151 -0.002748 0.000809 0.013596 24 H 0.010657 0.028064 0.012185 0.001894 -0.000275 0.000889 7 8 9 10 11 12 1 C 0.219860 -0.009159 -0.000188 0.001181 -0.002618 0.042906 2 C -0.656211 -0.074965 0.021204 -0.005396 0.035791 -0.069716 3 C -0.647524 0.030111 -0.012143 0.044390 -0.067819 0.369998 4 C -0.335627 -0.006923 0.027559 -0.093611 0.426613 -0.054542 5 C 0.313310 0.030203 -0.071260 0.437600 -0.076045 0.023586 6 C 0.010390 -0.047195 0.416389 -0.077136 0.023906 -0.008528 7 C 6.942668 0.413921 -0.047989 0.028807 -0.006331 0.054060 8 H 0.413921 0.592219 -0.006509 -0.000459 0.000121 -0.000531 9 H -0.047989 -0.006509 0.597263 -0.005735 -0.000460 0.000115 10 H 0.028807 -0.000459 -0.005735 0.596256 -0.005592 -0.000473 11 H -0.006331 0.000121 -0.000460 -0.005592 0.597863 -0.006524 12 H 0.054060 -0.000531 0.000115 -0.000473 -0.006524 0.592184 13 C 0.110885 -0.001300 -0.000064 -0.000155 -0.000008 -0.010920 14 H -0.003873 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 15 H 0.033767 0.000037 0.000005 -0.000000 0.000003 0.000147 16 H -0.014092 0.000060 -0.000001 0.000001 0.000027 -0.000309 17 C 0.110885 -0.001300 -0.000064 -0.000155 -0.000008 -0.010920 18 H 0.033767 0.000037 0.000005 -0.000000 0.000003 0.000147 19 H -0.003873 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 20 H -0.014092 0.000060 -0.000001 0.000001 0.000027 -0.000309 21 C -0.066929 -0.004727 0.000955 0.000101 0.000105 0.000070 22 H 0.059642 -0.001771 0.000025 0.000000 -0.000001 0.000045 23 H 0.059642 -0.001771 0.000025 0.000000 -0.000001 0.000045 24 H -0.020640 0.000391 -0.000002 -0.000000 -0.000001 -0.000024 13 14 15 16 17 18 1 C 0.300552 -0.031532 0.019162 -0.003314 0.300552 0.019162 2 C -0.097601 0.045115 -0.042513 -0.062253 -0.097601 -0.042513 3 C -0.089555 0.007029 -0.020815 0.035506 -0.089555 -0.020815 4 C 0.028591 -0.000803 -0.002761 0.019117 0.028591 -0.002761 5 C 0.003261 0.000139 0.001105 0.000688 0.003261 0.001105 6 C 0.006061 0.000138 -0.003395 -0.001091 0.006061 -0.003395 7 C 0.110885 -0.003873 0.033767 -0.014092 0.110885 0.033767 8 H -0.001300 -0.000074 0.000037 0.000060 -0.001300 0.000037 9 H -0.000064 -0.000001 0.000005 -0.000001 -0.000064 0.000005 10 H -0.000155 0.000000 -0.000000 0.000001 -0.000155 -0.000000 11 H -0.000008 -0.000002 0.000003 0.000027 -0.000008 0.000003 12 H -0.010920 -0.000349 0.000147 -0.000309 -0.010920 0.000147 13 C 5.397354 0.398634 0.403900 0.385050 -0.219230 0.028495 14 H 0.398634 0.566004 -0.030986 -0.031410 -0.026884 -0.000013 15 H 0.403900 -0.030986 0.552621 -0.028529 0.028495 -0.000423 16 H 0.385050 -0.031410 -0.028529 0.569657 -0.007880 -0.000121 17 C -0.219230 -0.026884 0.028495 -0.007880 5.397354 0.403900 18 H 0.028495 -0.000013 -0.000423 -0.000121 0.403900 0.552621 19 H -0.026884 0.001541 -0.000013 0.000067 0.398634 -0.030986 20 H -0.007880 0.000067 -0.000121 0.000918 0.385050 -0.028529 21 C -0.141864 -0.012252 -0.033147 0.022282 -0.141864 -0.033147 22 H 0.029290 -0.000108 -0.000121 -0.000458 -0.020486 0.002380 23 H -0.020486 -0.000064 0.002380 0.000004 0.029290 -0.000121 24 H -0.020753 0.001904 0.000092 0.000224 -0.020753 0.000092 19 20 21 22 23 24 1 C -0.031532 -0.003314 -0.439692 0.015505 0.015505 0.010657 2 C 0.045115 -0.062253 0.378744 -0.088385 -0.088385 0.028064 3 C 0.007029 0.035506 0.069419 -0.021151 -0.021151 0.012185 4 C -0.000803 0.019117 -0.042367 -0.002748 -0.002748 0.001894 5 C 0.000139 0.000688 0.022779 0.000809 0.000809 -0.000275 6 C 0.000138 -0.001091 -0.108518 0.013596 0.013596 0.000889 7 C -0.003873 -0.014092 -0.066929 0.059642 0.059642 -0.020640 8 H -0.000074 0.000060 -0.004727 -0.001771 -0.001771 0.000391 9 H -0.000001 -0.000001 0.000955 0.000025 0.000025 -0.000002 10 H 0.000000 0.000001 0.000101 0.000000 0.000000 -0.000000 11 H -0.000002 0.000027 0.000105 -0.000001 -0.000001 -0.000001 12 H -0.000349 -0.000309 0.000070 0.000045 0.000045 -0.000024 13 C -0.026884 -0.007880 -0.141864 0.029290 -0.020486 -0.020753 14 H 0.001541 0.000067 -0.012252 -0.000108 -0.000064 0.001904 15 H -0.000013 -0.000121 -0.033147 -0.000121 0.002380 0.000092 16 H 0.000067 0.000918 0.022282 -0.000458 0.000004 0.000224 17 C 0.398634 0.385050 -0.141864 -0.020486 0.029290 -0.020753 18 H -0.030986 -0.028529 -0.033147 0.002380 -0.000121 0.000092 19 H 0.566004 -0.031410 -0.012252 -0.000064 -0.000108 0.001904 20 H -0.031410 0.569657 0.022282 0.000004 -0.000458 0.000224 21 C -0.012252 0.022282 5.873446 0.393105 0.393105 0.381968 22 H -0.000064 0.000004 0.393105 0.559282 -0.033029 -0.029149 23 H -0.000108 -0.000458 0.393105 -0.033029 0.559282 -0.029149 24 H 0.001904 0.000224 0.381968 -0.029149 -0.029149 0.555315 Mulliken charges: 1 1 C 0.483743 2 C 0.814538 3 C -0.131564 4 C -0.263613 5 C -0.055588 6 C -0.334738 7 C -0.574426 8 H 0.089595 9 H 0.080875 10 H 0.080375 11 H 0.080951 12 H 0.080192 13 C -0.455374 14 H 0.117779 15 H 0.121109 16 H 0.115860 17 C -0.455374 18 H 0.121109 19 H 0.117779 20 H 0.115860 21 C -0.521603 22 H 0.123786 23 H 0.123786 24 H 0.124943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483743 2 C 0.814538 3 C -0.051372 4 C -0.182662 5 C 0.024787 6 C -0.253863 7 C -0.484831 13 C -0.100627 17 C -0.100627 21 C -0.149087 Electronic spatial extent (au): = 1575.5674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1318 Y= -0.3917 Z= -0.0000 Tot= 0.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7407 YY= -59.9624 ZZ= -66.7613 XY= -0.0269 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4141 YY= 2.1924 ZZ= -4.6065 XY= -0.0269 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1068 YYY= 10.5212 ZZZ= 0.0000 XYY= -0.0610 XXY= 4.4034 XXZ= -0.0000 XZZ= -3.7686 YZZ= -5.3405 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.8096 YYYY= -1286.7604 ZZZZ= -264.5165 XXXY= -156.0743 XXXZ= 0.0000 YYYX= -141.4801 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -315.7156 XXZZ= -155.3955 YYZZ= -292.8710 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -55.8390 N-N= 5.174025422325D+02 E-N=-1.937263496700D+03 KE= 3.877770598490D+02 Symmetry A' KE= 3.380164151929D+02 Symmetry A" KE= 4.976064465609D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098574 0.000000000 0.000039531 2 6 0.000014467 -0.000000000 0.000003619 3 6 -0.000035904 0.000000000 -0.000050239 4 6 -0.000017174 0.000000000 0.000052938 5 6 0.000066212 -0.000000000 -0.000002827 6 6 -0.000015285 0.000000000 -0.000050201 7 6 -0.000017577 0.000000000 0.000064129 8 1 0.000020695 -0.000000000 -0.000000060 9 1 -0.000000252 0.000000000 0.000005487 10 1 -0.000008981 0.000000000 -0.000000245 11 1 -0.000007660 0.000000000 -0.000005530 12 1 -0.000012297 0.000000000 0.000015402 13 6 0.000079323 -0.000120791 -0.000032152 14 1 0.000005079 0.000005498 -0.000008463 15 1 -0.000005414 -0.000019798 0.000007618 16 1 0.000018608 0.000010290 -0.000003836 17 6 0.000079323 0.000120791 -0.000032152 18 1 -0.000005414 0.000019798 0.000007618 19 1 0.000005079 -0.000005498 -0.000008463 20 1 0.000018608 -0.000010290 -0.000003836 21 6 -0.000305057 0.000000000 0.000158973 22 1 0.000098781 0.000440514 -0.000082466 23 1 0.000098781 -0.000440514 -0.000082466 24 1 0.000024637 -0.000000000 0.000007623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440514 RMS 0.000092586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430641 RMS 0.000064744 Search for a local minimum. Step number 1 out of a maximum of 133 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 0.00267 0.00268 0.01342 Eigenvalues --- 0.02111 0.02150 0.02156 0.02185 0.02206 Eigenvalues --- 0.02218 0.02221 0.02232 0.04949 0.05102 Eigenvalues --- 0.05202 0.05282 0.05358 0.05358 0.05499 Eigenvalues --- 0.05499 0.05591 0.14696 0.15189 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23465 0.25000 0.28104 0.28104 0.28720 Eigenvalues --- 0.28729 0.34411 0.34411 0.34457 0.34457 Eigenvalues --- 0.34521 0.34521 0.34533 0.34658 0.34658 Eigenvalues --- 0.35513 0.35513 0.35571 0.35575 0.35825 Eigenvalues --- 0.42207 0.42424 0.46023 0.46639 0.47080 Eigenvalues --- 0.47512 RFO step: Lambda=-2.28007460D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067764 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.44D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90592 0.00003 0.00000 0.00011 0.00011 2.90603 R2 2.91912 -0.00004 0.00000 -0.00016 -0.00016 2.91896 R3 2.91912 -0.00004 0.00000 -0.00016 -0.00016 2.91896 R4 2.90572 0.00008 0.00000 0.00027 0.00027 2.90599 R5 2.64830 -0.00003 0.00000 -0.00007 -0.00007 2.64823 R6 2.63927 0.00002 0.00000 0.00004 0.00004 2.63930 R7 2.62396 0.00003 0.00000 0.00005 0.00005 2.62402 R8 2.04758 -0.00002 0.00000 -0.00005 -0.00005 2.04753 R9 2.63026 -0.00005 0.00000 -0.00010 -0.00010 2.63015 R10 2.04851 -0.00001 0.00000 -0.00003 -0.00003 2.04848 R11 2.62238 0.00002 0.00000 0.00005 0.00005 2.62243 R12 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R13 2.63407 -0.00003 0.00000 -0.00005 -0.00005 2.63402 R14 2.04850 0.00000 0.00000 0.00001 0.00001 2.04850 R15 2.04357 -0.00002 0.00000 -0.00005 -0.00005 2.04351 R16 2.06642 0.00001 0.00000 0.00003 0.00003 2.06644 R17 2.06460 -0.00001 0.00000 -0.00003 -0.00003 2.06457 R18 2.06234 0.00002 0.00000 0.00005 0.00005 2.06239 R19 2.06460 -0.00001 0.00000 -0.00003 -0.00003 2.06457 R20 2.06642 0.00001 0.00000 0.00003 0.00003 2.06644 R21 2.06234 0.00002 0.00000 0.00005 0.00005 2.06239 R22 2.06565 -0.00043 0.00000 -0.00125 -0.00125 2.06440 R23 2.06565 -0.00043 0.00000 -0.00125 -0.00125 2.06440 R24 2.06440 -0.00001 0.00000 -0.00002 -0.00002 2.06438 A1 1.91045 0.00003 0.00000 0.00010 0.00010 1.91055 A2 1.91045 0.00003 0.00000 0.00010 0.00010 1.91055 A3 1.96158 -0.00003 0.00000 0.00036 0.00036 1.96193 A4 1.90888 -0.00012 0.00000 -0.00132 -0.00132 1.90756 A5 1.88586 0.00004 0.00000 0.00035 0.00035 1.88622 A6 1.88586 0.00004 0.00000 0.00035 0.00035 1.88622 A7 2.09267 -0.00003 0.00000 -0.00014 -0.00014 2.09253 A8 2.14438 0.00006 0.00000 0.00023 0.00023 2.14461 A9 2.04614 -0.00002 0.00000 -0.00009 -0.00009 2.04605 A10 2.12285 0.00002 0.00000 0.00010 0.00010 2.12295 A11 2.09135 -0.00000 0.00000 -0.00001 -0.00001 2.09135 A12 2.06898 -0.00002 0.00000 -0.00009 -0.00009 2.06889 A13 2.09880 -0.00001 0.00000 -0.00003 -0.00003 2.09877 A14 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A15 2.09608 0.00000 0.00000 0.00003 0.00003 2.09610 A16 2.07756 -0.00001 0.00000 -0.00004 -0.00004 2.07752 A17 2.10208 0.00001 0.00000 0.00007 0.00007 2.10215 A18 2.10354 -0.00000 0.00000 -0.00003 -0.00003 2.10351 A19 2.10203 0.00001 0.00000 0.00004 0.00004 2.10207 A20 2.09631 -0.00001 0.00000 -0.00005 -0.00005 2.09625 A21 2.08485 0.00000 0.00000 0.00002 0.00002 2.08486 A22 2.11899 0.00000 0.00000 0.00002 0.00002 2.11901 A23 2.09867 -0.00001 0.00000 -0.00007 -0.00007 2.09861 A24 2.06552 0.00001 0.00000 0.00005 0.00005 2.06557 A25 1.92502 0.00001 0.00000 0.00008 0.00008 1.92510 A26 1.93573 -0.00003 0.00000 -0.00023 -0.00023 1.93550 A27 1.95208 0.00002 0.00000 0.00016 0.00016 1.95224 A28 1.88688 0.00001 0.00000 0.00002 0.00002 1.88690 A29 1.88057 -0.00001 0.00000 -0.00003 -0.00003 1.88054 A30 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 A31 1.93573 -0.00003 0.00000 -0.00023 -0.00023 1.93550 A32 1.92502 0.00001 0.00000 0.00008 0.00008 1.92510 A33 1.95208 0.00002 0.00000 0.00016 0.00016 1.95224 A34 1.88688 0.00001 0.00000 0.00002 0.00002 1.88690 A35 1.88125 0.00000 0.00000 0.00000 0.00000 1.88125 A36 1.88057 -0.00001 0.00000 -0.00003 -0.00003 1.88054 A37 1.95230 0.00012 0.00000 0.00063 0.00063 1.95293 A38 1.95230 0.00012 0.00000 0.00063 0.00063 1.95293 A39 1.91231 -0.00006 0.00000 -0.00012 -0.00012 1.91219 A40 1.89119 -0.00018 0.00000 -0.00156 -0.00156 1.88963 A41 1.87632 -0.00001 0.00000 0.00019 0.00019 1.87651 A42 1.87632 -0.00001 0.00000 0.00019 0.00019 1.87651 D1 -1.04602 0.00006 0.00000 0.00075 0.00075 -1.04527 D2 2.09558 0.00006 0.00000 0.00075 0.00075 2.09632 D3 1.04602 -0.00006 0.00000 -0.00075 -0.00075 1.04527 D4 -2.09558 -0.00006 0.00000 -0.00075 -0.00075 -2.09632 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 3.13799 -0.00001 0.00000 0.00011 0.00011 3.13811 D8 -1.05532 -0.00001 0.00000 0.00004 0.00004 -1.05528 D9 1.04542 -0.00001 0.00000 -0.00001 -0.00001 1.04541 D10 1.04500 0.00002 0.00000 0.00073 0.00073 1.04573 D11 3.13487 0.00001 0.00000 0.00066 0.00066 3.13553 D12 -1.04757 0.00001 0.00000 0.00061 0.00061 -1.04696 D13 -1.00387 0.00000 0.00000 0.00084 0.00084 -1.00304 D14 1.08599 0.00000 0.00000 0.00077 0.00077 1.08676 D15 -3.09645 -0.00000 0.00000 0.00072 0.00072 -3.09573 D16 1.05532 0.00001 0.00000 -0.00004 -0.00004 1.05528 D17 -3.13799 0.00001 0.00000 -0.00011 -0.00011 -3.13811 D18 -1.04542 0.00001 0.00000 0.00001 0.00001 -1.04541 D19 -3.13487 -0.00001 0.00000 -0.00066 -0.00066 -3.13553 D20 -1.04500 -0.00002 0.00000 -0.00073 -0.00073 -1.04573 D21 1.04757 -0.00001 0.00000 -0.00061 -0.00061 1.04696 D22 -1.08599 -0.00000 0.00000 -0.00077 -0.00077 -1.08676 D23 1.00387 -0.00000 0.00000 -0.00084 -0.00084 1.00304 D24 3.09645 0.00000 0.00000 -0.00072 -0.00072 3.09573 D25 -1.06267 0.00003 0.00000 0.00056 0.00056 -1.06211 D26 1.06267 -0.00003 0.00000 -0.00056 -0.00056 1.06211 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.11075 -0.00002 0.00000 -0.00003 -0.00003 3.11072 D29 -1.04710 -0.00008 0.00000 -0.00115 -0.00115 -1.04824 D30 1.03183 -0.00005 0.00000 -0.00059 -0.00059 1.03124 D31 1.04710 0.00008 0.00000 0.00115 0.00115 1.04824 D32 -3.11075 0.00002 0.00000 0.00003 0.00003 -3.11072 D33 -1.03183 0.00005 0.00000 0.00059 0.00059 -1.03124 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002355 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.140088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000495 -0.000000 0.000114 2 6 0 -0.000468 -0.000000 1.537919 3 6 0 1.214482 -0.000000 2.236326 4 6 0 1.256741 -0.000000 3.624252 5 6 0 0.076342 -0.000000 4.361692 6 6 0 -1.137723 0.000000 3.689500 7 6 0 -1.173424 0.000000 2.296095 8 1 0 -2.137960 0.000000 1.807163 9 1 0 -2.067676 0.000000 4.246538 10 1 0 0.105655 -0.000000 5.444793 11 1 0 2.214683 -0.000000 4.131620 12 1 0 2.150142 -0.000000 1.689951 13 6 0 0.730098 1.259829 -0.514666 14 1 0 0.741150 1.271796 -1.608058 15 1 0 0.230348 2.168198 -0.170110 16 1 0 1.765268 1.298025 -0.171086 17 6 0 0.730098 -1.259829 -0.514666 18 1 0 0.230348 -2.168198 -0.170110 19 1 0 0.741150 -1.271796 -1.608058 20 1 0 1.765268 -1.298025 -0.171086 21 6 0 -1.422150 0.000000 -0.586124 22 1 0 -1.986957 -0.885297 -0.285035 23 1 0 -1.986957 0.885297 -0.285035 24 1 0 -1.367853 0.000000 -1.677196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537805 0.000000 3 C 2.544958 1.401384 0.000000 4 C 3.836017 2.435850 1.388570 0.000000 5 C 4.362255 2.824818 2.410922 1.391818 0.000000 6 C 3.860681 2.433649 2.764884 2.395353 1.387731 7 C 2.578234 1.396659 2.388654 2.769423 2.414251 8 H 2.798961 2.154382 3.379800 3.850429 3.380644 9 H 4.722855 3.407340 3.848833 3.382157 2.147108 10 H 5.445714 3.908316 3.394667 2.153919 1.083498 11 H 4.687895 3.410892 2.143022 1.084009 2.150682 12 H 2.735104 2.155978 1.083506 2.130654 3.382136 13 C 1.544647 2.516744 3.064270 4.358344 5.078724 14 H 2.180303 3.473418 4.076861 5.409286 6.139817 15 H 2.187087 2.769787 3.385341 4.489070 5.026135 16 H 2.198204 2.779099 2.789958 4.043274 5.008335 17 C 1.544647 2.516744 3.064270 4.358344 5.078724 18 H 2.187087 2.769787 3.385341 4.489070 5.026135 19 H 2.180303 3.473418 4.076861 5.409286 6.139817 20 H 2.198204 2.779099 2.789958 4.043274 5.008335 21 C 1.537783 2.555922 3.862389 4.990363 5.169755 22 H 2.193419 2.837789 4.170158 5.156341 5.160719 23 H 2.193419 2.837789 4.170158 5.156341 5.160719 24 H 2.164032 3.493809 4.688721 5.915560 6.209176 6 7 8 9 10 6 C 0.000000 7 C 1.393862 0.000000 8 H 2.131587 1.081381 0.000000 9 H 1.084022 2.145673 2.440388 0.000000 10 H 2.151057 3.398580 4.273893 2.481770 0.000000 11 H 3.381434 3.853365 4.934430 4.283900 2.484436 12 H 3.848149 3.378388 4.289704 4.932152 4.275367 13 C 4.769794 3.620904 3.899207 5.664254 6.123092 14 H 5.762964 4.530505 4.644402 6.616892 7.194723 15 H 4.633496 3.571250 3.770885 5.430357 6.020280 16 H 5.001635 4.050650 4.564376 5.990971 5.998107 17 C 4.769794 3.620904 3.899207 5.664254 6.123092 18 H 4.633496 3.571250 3.770885 5.430357 6.020280 19 H 5.762964 4.530505 4.644402 6.616892 7.194723 20 H 5.001635 4.050650 4.564376 5.990971 5.998107 21 C 4.285074 2.892932 2.498041 4.875585 6.221427 22 H 4.159552 2.847423 2.276805 4.617945 6.163903 23 H 4.159552 2.847423 2.276805 4.617945 6.163903 24 H 5.371627 3.978045 3.568448 5.964929 7.272823 11 12 13 14 15 11 H 0.000000 12 H 2.442522 0.000000 13 C 5.037771 2.909301 0.000000 14 H 6.060749 3.805206 1.093514 0.000000 15 H 5.209947 3.441877 1.092522 1.769788 0.000000 16 H 4.516650 2.301404 1.091367 1.764765 1.764421 17 C 5.037771 2.909301 2.519657 2.757672 3.481355 18 H 5.209947 3.441877 3.481355 3.763266 4.336396 19 H 6.060749 3.805206 2.757672 2.543592 3.763266 20 H 4.516650 2.301404 2.780690 3.117320 3.790868 21 C 5.956817 4.235775 2.494884 2.709553 2.757699 22 H 6.159900 4.669037 3.469392 3.721022 3.775378 23 H 6.159900 4.669037 2.752343 3.056524 2.564271 24 H 6.824728 4.869699 2.709251 2.463765 3.086525 16 17 18 19 20 16 H 0.000000 17 C 2.780690 0.000000 18 H 3.790868 1.092522 0.000000 19 H 3.117320 1.093514 1.769788 0.000000 20 H 2.596050 1.091367 1.764421 1.764765 0.000000 21 C 3.466520 2.494884 2.757699 2.709553 3.466520 22 H 4.342703 2.752343 2.564271 3.056524 3.776575 23 H 3.776575 3.469392 3.775378 3.721022 4.342703 24 H 3.710752 2.709251 3.086525 2.463765 3.710752 21 22 23 24 21 C 0.000000 22 H 1.092434 0.000000 23 H 1.092434 1.770594 0.000000 24 H 1.092422 1.762144 1.762144 0.000000 Stoichiometry C10H14 Framework group CS[SG(C8H6),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515559 -1.364909 -0.000000 2 6 0 0.000122 0.083855 0.000000 3 6 0 1.378921 0.334432 -0.000000 4 6 0 1.884131 1.627834 0.000000 5 6 0 1.019350 2.718389 0.000000 6 6 0 -0.349826 2.492213 0.000000 7 6 0 -0.850694 1.191451 0.000000 8 1 0 -1.923337 1.054253 0.000000 9 1 0 -1.039153 3.328832 0.000000 10 1 0 1.410150 3.728955 0.000000 11 1 0 2.956743 1.784612 0.000000 12 1 0 2.077201 -0.494054 -0.000000 13 6 0 0.000122 -2.094867 -1.259829 14 1 0 -0.356102 -3.128663 -1.271796 15 1 0 -0.355159 -1.602684 -2.168198 16 1 0 1.090569 -2.118291 -1.298025 17 6 0 0.000122 -2.094867 1.259829 18 1 0 -0.355159 -1.602684 2.168198 19 1 0 -0.356102 -3.128663 1.271796 20 1 0 1.090569 -2.118291 1.298025 21 6 0 -2.051483 -1.440499 -0.000000 22 1 0 -2.482629 -0.967451 0.885297 23 1 0 -2.482629 -0.967451 -0.885297 24 1 0 -2.366186 -2.486609 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5609742 0.9460471 0.8152175 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.4001894888 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.29D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146444/Gau-2721153.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000170 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -389.616394754 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003118 0.000000000 0.000001233 2 6 0.000008062 -0.000000000 -0.000020865 3 6 -0.000007964 0.000000000 -0.000018038 4 6 -0.000008725 0.000000000 0.000019418 5 6 0.000024835 -0.000000000 -0.000000071 6 6 -0.000016510 0.000000000 -0.000024464 7 6 -0.000002033 0.000000000 0.000014567 8 1 -0.000008860 0.000000000 -0.000014212 9 1 -0.000000109 0.000000000 0.000000604 10 1 -0.000006425 0.000000000 -0.000000318 11 1 0.000000820 -0.000000000 -0.000003410 12 1 0.000000039 0.000000000 0.000009393 13 6 -0.000013049 0.000025335 -0.000004222 14 1 -0.000000910 -0.000001145 0.000004491 15 1 0.000007499 0.000024412 -0.000008687 16 1 -0.000008892 -0.000004910 -0.000000265 17 6 -0.000013049 -0.000025335 -0.000004222 18 1 0.000007499 -0.000024412 -0.000008687 19 1 -0.000000910 0.000001145 0.000004491 20 1 -0.000008892 0.000004910 -0.000000265 21 6 0.000046608 -0.000000000 0.000020648 22 1 -0.000009094 0.000004593 0.000014560 23 1 -0.000009094 -0.000004593 0.000014560 24 1 0.000016037 -0.000000000 0.000003757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046608 RMS 0.000011989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060602 RMS 0.000013685 Search for a local minimum. Step number 2 out of a maximum of 133 All quantities printed 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= -1.04D-06 DEPred=-1.14D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-03 DXNew= 5.0454D-01 1.3915D-02 Trust test= 9.15D-01 RLast= 4.64D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00231 0.00267 0.00268 0.01342 Eigenvalues --- 0.02111 0.02150 0.02156 0.02185 0.02206 Eigenvalues --- 0.02218 0.02221 0.02232 0.04941 0.05071 Eigenvalues --- 0.05154 0.05349 0.05358 0.05488 0.05499 Eigenvalues --- 0.05587 0.05788 0.13877 0.15182 0.15477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16594 0.22000 0.22008 Eigenvalues --- 0.23488 0.25281 0.28104 0.28197 0.28713 Eigenvalues --- 0.28933 0.34133 0.34411 0.34421 0.34457 Eigenvalues --- 0.34521 0.34533 0.34624 0.34658 0.35388 Eigenvalues --- 0.35512 0.35513 0.35575 0.35586 0.36152 Eigenvalues --- 0.42211 0.42463 0.45990 0.46630 0.47082 Eigenvalues --- 0.47473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.34781784D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88479 0.11521 Iteration 1 RMS(Cart)= 0.00036856 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90603 -0.00004 -0.00001 -0.00010 -0.00012 2.90591 R2 2.91896 0.00003 0.00002 0.00008 0.00009 2.91905 R3 2.91896 0.00003 0.00002 0.00008 0.00009 2.91905 R4 2.90599 -0.00006 -0.00003 -0.00015 -0.00018 2.90581 R5 2.64823 -0.00001 0.00001 -0.00003 -0.00002 2.64821 R6 2.63930 -0.00000 -0.00000 0.00000 -0.00000 2.63930 R7 2.62402 0.00001 -0.00001 0.00003 0.00003 2.62404 R8 2.04753 -0.00000 0.00001 -0.00002 -0.00001 2.04752 R9 2.63015 -0.00001 0.00001 -0.00003 -0.00002 2.63014 R10 2.04848 -0.00000 0.00000 -0.00001 -0.00000 2.04848 R11 2.62243 0.00002 -0.00001 0.00004 0.00003 2.62246 R12 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R13 2.63402 -0.00002 0.00001 -0.00005 -0.00004 2.63397 R14 2.04850 0.00000 -0.00000 0.00000 0.00000 2.04851 R15 2.04351 0.00001 0.00001 0.00003 0.00003 2.04355 R16 2.06644 -0.00000 -0.00000 -0.00001 -0.00001 2.06643 R17 2.06457 0.00001 0.00000 0.00003 0.00004 2.06460 R18 2.06239 -0.00001 -0.00001 -0.00002 -0.00002 2.06236 R19 2.06457 0.00001 0.00000 0.00003 0.00004 2.06460 R20 2.06644 -0.00000 -0.00000 -0.00001 -0.00001 2.06643 R21 2.06239 -0.00001 -0.00001 -0.00002 -0.00002 2.06236 R22 2.06440 0.00001 0.00014 -0.00020 -0.00005 2.06435 R23 2.06440 0.00001 0.00014 -0.00020 -0.00005 2.06435 R24 2.06438 -0.00000 0.00000 -0.00001 -0.00001 2.06437 A1 1.91055 0.00001 -0.00001 0.00016 0.00015 1.91070 A2 1.91055 0.00001 -0.00001 0.00016 0.00015 1.91070 A3 1.96193 -0.00003 -0.00004 -0.00031 -0.00035 1.96159 A4 1.90756 0.00000 0.00015 -0.00004 0.00012 1.90768 A5 1.88622 0.00000 -0.00004 0.00001 -0.00003 1.88619 A6 1.88622 0.00000 -0.00004 0.00001 -0.00003 1.88619 A7 2.09253 0.00005 0.00002 0.00015 0.00017 2.09270 A8 2.14461 -0.00006 -0.00003 -0.00017 -0.00020 2.14441 A9 2.04605 0.00001 0.00001 0.00002 0.00003 2.04608 A10 2.12295 -0.00001 -0.00001 -0.00002 -0.00003 2.12292 A11 2.09135 0.00001 0.00000 0.00006 0.00006 2.09141 A12 2.06889 -0.00000 0.00001 -0.00005 -0.00004 2.06885 A13 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A14 2.08831 -0.00000 -0.00000 -0.00003 -0.00003 2.08829 A15 2.09610 0.00000 -0.00000 0.00003 0.00003 2.09613 A16 2.07752 0.00000 0.00000 0.00001 0.00001 2.07753 A17 2.10215 0.00000 -0.00001 0.00004 0.00003 2.10218 A18 2.10351 -0.00001 0.00000 -0.00004 -0.00004 2.10347 A19 2.10207 -0.00000 -0.00000 -0.00001 -0.00001 2.10206 A20 2.09625 0.00000 0.00001 -0.00001 -0.00000 2.09625 A21 2.08486 0.00000 -0.00000 0.00002 0.00001 2.08488 A22 2.11901 0.00000 -0.00000 0.00000 0.00000 2.11901 A23 2.09861 -0.00001 0.00001 -0.00006 -0.00005 2.09855 A24 2.06557 0.00001 -0.00001 0.00006 0.00005 2.06562 A25 1.92510 -0.00001 -0.00001 -0.00005 -0.00006 1.92504 A26 1.93550 0.00004 0.00003 0.00020 0.00023 1.93572 A27 1.95224 -0.00001 -0.00002 -0.00006 -0.00008 1.95216 A28 1.88690 -0.00001 -0.00000 -0.00005 -0.00005 1.88685 A29 1.88054 0.00000 0.00000 -0.00003 -0.00003 1.88051 A30 1.88125 -0.00001 -0.00000 -0.00002 -0.00002 1.88123 A31 1.93550 0.00004 0.00003 0.00020 0.00023 1.93572 A32 1.92510 -0.00001 -0.00001 -0.00005 -0.00006 1.92504 A33 1.95224 -0.00001 -0.00002 -0.00006 -0.00008 1.95216 A34 1.88690 -0.00001 -0.00000 -0.00005 -0.00005 1.88685 A35 1.88125 -0.00001 -0.00000 -0.00002 -0.00002 1.88123 A36 1.88054 0.00000 0.00000 -0.00003 -0.00003 1.88051 A37 1.95293 0.00000 -0.00007 0.00010 0.00003 1.95296 A38 1.95293 0.00000 -0.00007 0.00010 0.00003 1.95296 A39 1.91219 -0.00002 0.00001 -0.00009 -0.00008 1.91211 A40 1.88963 -0.00001 0.00018 -0.00040 -0.00022 1.88941 A41 1.87651 0.00001 -0.00002 0.00014 0.00012 1.87663 A42 1.87651 0.00001 -0.00002 0.00014 0.00012 1.87663 D1 -1.04527 -0.00001 -0.00009 -0.00007 -0.00016 -1.04543 D2 2.09632 -0.00001 -0.00009 -0.00007 -0.00016 2.09616 D3 1.04527 0.00001 0.00009 0.00007 0.00016 1.04543 D4 -2.09632 0.00001 0.00009 0.00007 0.00016 -2.09616 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.13811 0.00001 -0.00001 0.00005 0.00003 3.13814 D8 -1.05528 0.00002 -0.00000 0.00009 0.00008 -1.05520 D9 1.04541 0.00002 0.00000 0.00016 0.00016 1.04557 D10 1.04573 -0.00001 -0.00008 -0.00022 -0.00031 1.04543 D11 3.13553 -0.00001 -0.00008 -0.00018 -0.00026 3.13527 D12 -1.04696 -0.00000 -0.00007 -0.00011 -0.00018 -1.04714 D13 -1.00304 -0.00001 -0.00010 -0.00022 -0.00032 -1.00336 D14 1.08676 -0.00001 -0.00009 -0.00018 -0.00027 1.08649 D15 -3.09573 -0.00001 -0.00008 -0.00011 -0.00019 -3.09593 D16 1.05528 -0.00002 0.00000 -0.00009 -0.00008 1.05520 D17 -3.13811 -0.00001 0.00001 -0.00005 -0.00003 -3.13814 D18 -1.04541 -0.00002 -0.00000 -0.00016 -0.00016 -1.04557 D19 -3.13553 0.00001 0.00008 0.00018 0.00026 -3.13527 D20 -1.04573 0.00001 0.00008 0.00022 0.00031 -1.04543 D21 1.04696 0.00000 0.00007 0.00011 0.00018 1.04714 D22 -1.08676 0.00001 0.00009 0.00018 0.00027 -1.08649 D23 1.00304 0.00001 0.00010 0.00022 0.00032 1.00336 D24 3.09573 0.00001 0.00008 0.00011 0.00019 3.09593 D25 -1.06211 0.00001 -0.00006 0.00018 0.00012 -1.06199 D26 1.06211 -0.00001 0.00006 -0.00018 -0.00012 1.06199 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 3.11072 0.00001 0.00000 0.00017 0.00017 3.11089 D29 -1.04824 -0.00000 0.00013 -0.00020 -0.00007 -1.04831 D30 1.03124 0.00000 0.00007 -0.00001 0.00005 1.03129 D31 1.04824 0.00000 -0.00013 0.00020 0.00007 1.04831 D32 -3.11072 -0.00001 -0.00000 -0.00017 -0.00017 -3.11089 D33 -1.03124 -0.00000 -0.00007 0.00001 -0.00005 -1.03129 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D38 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-6.739480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5446 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5446 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5378 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4014 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3967 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3886 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R10 R(4,11) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3877 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R14 R(6,9) 1.084 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0925 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0914 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0925 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0935 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0914 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0924 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0924 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.4667 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.4667 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.4105 -DE/DX = 0.0 ! ! A4 A(13,1,17) 109.2954 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.0723 -DE/DX = 0.0 ! ! A6 A(17,1,21) 108.0723 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8932 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.8769 -DE/DX = -0.0001 ! ! A9 A(3,2,7) 117.2299 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6361 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.8252 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5386 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2506 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6516 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0978 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0334 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4443 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5223 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4397 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1065 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.4538 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4102 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2412 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.3485 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.3 -DE/DX = 0.0 ! ! A26 A(1,13,15) 110.8959 -DE/DX = 0.0 ! ! A27 A(1,13,16) 111.8548 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1114 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7468 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7876 -DE/DX = 0.0 ! ! A31 A(1,17,18) 110.8959 -DE/DX = 0.0 ! ! A32 A(1,17,19) 110.3 -DE/DX = 0.0 ! ! A33 A(1,17,20) 111.8548 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.1114 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.7876 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.7468 -DE/DX = 0.0 ! ! A37 A(1,21,22) 111.8948 -DE/DX = 0.0 ! ! A38 A(1,21,23) 111.8948 -DE/DX = 0.0 ! ! A39 A(1,21,24) 109.5605 -DE/DX = 0.0 ! ! A40 A(22,21,23) 108.268 -DE/DX = 0.0 ! ! A41 A(22,21,24) 107.5159 -DE/DX = 0.0 ! ! A42 A(23,21,24) 107.5159 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -59.8896 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 120.1104 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 59.8896 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -120.1104 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 179.8004 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -60.4631 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 59.8976 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) 59.9161 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) 179.6526 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) -59.9867 -DE/DX = 0.0 ! ! D13 D(21,1,13,14) -57.4698 -DE/DX = 0.0 ! ! D14 D(21,1,13,15) 62.2668 -DE/DX = 0.0 ! ! D15 D(21,1,13,16) -177.3725 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 60.4631 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -179.8004 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -59.8976 -DE/DX = 0.0 ! ! D19 D(13,1,17,18) -179.6526 -DE/DX = 0.0 ! ! D20 D(13,1,17,19) -59.9161 -DE/DX = 0.0 ! ! D21 D(13,1,17,20) 59.9867 -DE/DX = 0.0 ! ! D22 D(21,1,17,18) -62.2668 -DE/DX = 0.0 ! ! D23 D(21,1,17,19) 57.4698 -DE/DX = 0.0 ! ! D24 D(21,1,17,20) 177.3725 -DE/DX = 0.0 ! ! D25 D(2,1,21,22) -60.8546 -DE/DX = 0.0 ! ! D26 D(2,1,21,23) 60.8546 -DE/DX = 0.0 ! ! D27 D(2,1,21,24) 180.0 -DE/DX = 0.0 ! ! D28 D(13,1,21,22) 178.231 -DE/DX = 0.0 ! ! D29 D(13,1,21,23) -60.0599 -DE/DX = 0.0 ! ! D30 D(13,1,21,24) 59.0855 -DE/DX = 0.0 ! ! D31 D(17,1,21,22) 60.0599 -DE/DX = 0.0 ! ! D32 D(17,1,21,23) -178.231 -DE/DX = 0.0 ! ! D33 D(17,1,21,24) -59.0855 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D35 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D36 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D37 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D38 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D39 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D40 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D41 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D42 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D43 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D44 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D45 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D47 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D48 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D49 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D52 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D53 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D54 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D56 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D57 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000495 -0.000000 0.000114 2 6 0 -0.000468 -0.000000 1.537919 3 6 0 1.214482 -0.000000 2.236326 4 6 0 1.256741 -0.000000 3.624252 5 6 0 0.076342 -0.000000 4.361692 6 6 0 -1.137723 0.000000 3.689500 7 6 0 -1.173424 0.000000 2.296095 8 1 0 -2.137960 0.000000 1.807163 9 1 0 -2.067676 0.000000 4.246538 10 1 0 0.105655 -0.000000 5.444793 11 1 0 2.214683 -0.000000 4.131620 12 1 0 2.150142 -0.000000 1.689951 13 6 0 0.730098 1.259829 -0.514666 14 1 0 0.741150 1.271796 -1.608058 15 1 0 0.230348 2.168198 -0.170110 16 1 0 1.765268 1.298025 -0.171086 17 6 0 0.730098 -1.259829 -0.514666 18 1 0 0.230348 -2.168198 -0.170110 19 1 0 0.741150 -1.271796 -1.608058 20 1 0 1.765268 -1.298025 -0.171086 21 6 0 -1.422150 0.000000 -0.586124 22 1 0 -1.986957 -0.885297 -0.285035 23 1 0 -1.986957 0.885297 -0.285035 24 1 0 -1.367853 0.000000 -1.677196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537805 0.000000 3 C 2.544958 1.401384 0.000000 4 C 3.836017 2.435850 1.388570 0.000000 5 C 4.362255 2.824818 2.410922 1.391818 0.000000 6 C 3.860681 2.433649 2.764884 2.395353 1.387731 7 C 2.578234 1.396659 2.388654 2.769423 2.414251 8 H 2.798961 2.154382 3.379800 3.850429 3.380644 9 H 4.722855 3.407340 3.848833 3.382157 2.147108 10 H 5.445714 3.908316 3.394667 2.153919 1.083498 11 H 4.687895 3.410892 2.143022 1.084009 2.150682 12 H 2.735104 2.155978 1.083506 2.130654 3.382136 13 C 1.544647 2.516744 3.064270 4.358344 5.078724 14 H 2.180303 3.473418 4.076861 5.409286 6.139817 15 H 2.187087 2.769787 3.385341 4.489070 5.026135 16 H 2.198204 2.779099 2.789958 4.043274 5.008335 17 C 1.544647 2.516744 3.064270 4.358344 5.078724 18 H 2.187087 2.769787 3.385341 4.489070 5.026135 19 H 2.180303 3.473418 4.076861 5.409286 6.139817 20 H 2.198204 2.779099 2.789958 4.043274 5.008335 21 C 1.537783 2.555922 3.862389 4.990363 5.169755 22 H 2.193419 2.837789 4.170158 5.156341 5.160719 23 H 2.193419 2.837789 4.170158 5.156341 5.160719 24 H 2.164032 3.493809 4.688721 5.915560 6.209176 6 7 8 9 10 6 C 0.000000 7 C 1.393862 0.000000 8 H 2.131587 1.081381 0.000000 9 H 1.084022 2.145673 2.440388 0.000000 10 H 2.151057 3.398580 4.273893 2.481770 0.000000 11 H 3.381434 3.853365 4.934430 4.283900 2.484436 12 H 3.848149 3.378388 4.289704 4.932152 4.275367 13 C 4.769794 3.620904 3.899207 5.664254 6.123092 14 H 5.762964 4.530505 4.644402 6.616892 7.194723 15 H 4.633496 3.571250 3.770885 5.430357 6.020280 16 H 5.001635 4.050650 4.564376 5.990971 5.998107 17 C 4.769794 3.620904 3.899207 5.664254 6.123092 18 H 4.633496 3.571250 3.770885 5.430357 6.020280 19 H 5.762964 4.530505 4.644402 6.616892 7.194723 20 H 5.001635 4.050650 4.564376 5.990971 5.998107 21 C 4.285074 2.892932 2.498041 4.875585 6.221427 22 H 4.159552 2.847423 2.276805 4.617945 6.163903 23 H 4.159552 2.847423 2.276805 4.617945 6.163903 24 H 5.371627 3.978045 3.568448 5.964929 7.272823 11 12 13 14 15 11 H 0.000000 12 H 2.442522 0.000000 13 C 5.037771 2.909301 0.000000 14 H 6.060749 3.805206 1.093514 0.000000 15 H 5.209947 3.441877 1.092522 1.769788 0.000000 16 H 4.516650 2.301404 1.091367 1.764765 1.764421 17 C 5.037771 2.909301 2.519657 2.757672 3.481355 18 H 5.209947 3.441877 3.481355 3.763266 4.336396 19 H 6.060749 3.805206 2.757672 2.543592 3.763266 20 H 4.516650 2.301404 2.780690 3.117320 3.790868 21 C 5.956817 4.235775 2.494884 2.709553 2.757699 22 H 6.159900 4.669037 3.469392 3.721022 3.775378 23 H 6.159900 4.669037 2.752343 3.056524 2.564271 24 H 6.824728 4.869699 2.709251 2.463765 3.086525 16 17 18 19 20 16 H 0.000000 17 C 2.780690 0.000000 18 H 3.790868 1.092522 0.000000 19 H 3.117320 1.093514 1.769788 0.000000 20 H 2.596050 1.091367 1.764421 1.764765 0.000000 21 C 3.466520 2.494884 2.757699 2.709553 3.466520 22 H 4.342703 2.752343 2.564271 3.056524 3.776575 23 H 3.776575 3.469392 3.775378 3.721022 4.342703 24 H 3.710752 2.709251 3.086525 2.463765 3.710752 21 22 23 24 21 C 0.000000 22 H 1.092434 0.000000 23 H 1.092434 1.770594 0.000000 24 H 1.092422 1.762144 1.762144 0.000000 Stoichiometry C10H14 Framework group CS[SG(C8H6),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515559 -1.364909 0.000000 2 6 0 0.000122 0.083855 -0.000000 3 6 0 1.378921 0.334432 -0.000000 4 6 0 1.884131 1.627834 -0.000000 5 6 0 1.019350 2.718389 -0.000000 6 6 0 -0.349826 2.492213 -0.000000 7 6 0 -0.850694 1.191451 -0.000000 8 1 0 -1.923337 1.054253 0.000000 9 1 0 -1.039153 3.328832 -0.000000 10 1 0 1.410150 3.728955 -0.000000 11 1 0 2.956743 1.784612 -0.000000 12 1 0 2.077201 -0.494054 -0.000000 13 6 0 0.000122 -2.094867 -1.259829 14 1 0 -0.356102 -3.128663 -1.271796 15 1 0 -0.355159 -1.602684 -2.168198 16 1 0 1.090569 -2.118291 -1.298025 17 6 0 0.000122 -2.094867 1.259829 18 1 0 -0.355159 -1.602684 2.168198 19 1 0 -0.356102 -3.128663 1.271796 20 1 0 1.090569 -2.118291 1.298025 21 6 0 -2.051483 -1.440499 0.000000 22 1 0 -2.482629 -0.967451 0.885297 23 1 0 -2.482629 -0.967451 -0.885297 24 1 0 -2.366186 -2.486609 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5609742 0.9460471 0.8152175 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19179 -10.17992 -10.17212 -10.17164 -10.17006 Alpha occ. eigenvalues -- -10.16994 -10.16932 -10.15925 -10.15909 -10.15908 Alpha occ. eigenvalues -- -0.86416 -0.81837 -0.74778 -0.73721 -0.69002 Alpha occ. eigenvalues -- -0.68882 -0.61533 -0.60296 -0.55231 -0.51454 Alpha occ. eigenvalues -- -0.46289 -0.46071 -0.44753 -0.44399 -0.42729 Alpha occ. eigenvalues -- -0.42042 -0.39963 -0.38315 -0.37574 -0.37025 Alpha occ. eigenvalues -- -0.36312 -0.35530 -0.33603 -0.32641 -0.32134 Alpha occ. eigenvalues -- -0.25518 -0.24737 Alpha virt. eigenvalues -- -0.01400 -0.01069 -0.00172 0.01420 0.01841 Alpha virt. eigenvalues -- 0.02967 0.03454 0.03671 0.04184 0.05547 Alpha virt. eigenvalues -- 0.05968 0.05974 0.06348 0.06792 0.07762 Alpha virt. eigenvalues -- 0.09214 0.09521 0.09669 0.10143 0.10398 Alpha virt. eigenvalues -- 0.11710 0.12678 0.13031 0.13176 0.13772 Alpha virt. eigenvalues -- 0.13850 0.15253 0.16201 0.16250 0.16351 Alpha virt. eigenvalues -- 0.17012 0.17051 0.18139 0.18666 0.19297 Alpha virt. eigenvalues -- 0.19417 0.19904 0.20503 0.20608 0.21303 Alpha virt. eigenvalues -- 0.21701 0.22000 0.22290 0.22934 0.23709 Alpha virt. eigenvalues -- 0.24069 0.24604 0.24774 0.25051 0.25650 Alpha virt. eigenvalues -- 0.26178 0.26811 0.26849 0.27150 0.27861 Alpha virt. eigenvalues -- 0.30279 0.30541 0.31529 0.31959 0.32299 Alpha virt. eigenvalues -- 0.33331 0.34100 0.35563 0.36944 0.38167 Alpha virt. eigenvalues -- 0.41999 0.44429 0.44462 0.46283 0.48096 Alpha virt. eigenvalues -- 0.48424 0.49584 0.49753 0.51259 0.51883 Alpha virt. eigenvalues -- 0.52315 0.52342 0.53634 0.53866 0.54375 Alpha virt. eigenvalues -- 0.54718 0.55008 0.57464 0.58084 0.58341 Alpha virt. eigenvalues -- 0.60309 0.61607 0.62185 0.63080 0.63196 Alpha virt. eigenvalues -- 0.63482 0.64058 0.64633 0.64644 0.65224 Alpha virt. eigenvalues -- 0.65694 0.65886 0.67804 0.68010 0.68671 Alpha virt. eigenvalues -- 0.69876 0.71394 0.72302 0.73084 0.75108 Alpha virt. eigenvalues -- 0.75752 0.76447 0.77536 0.78526 0.79192 Alpha virt. eigenvalues -- 0.79511 0.80614 0.81857 0.82493 0.83514 Alpha virt. eigenvalues -- 0.84014 0.84053 0.84821 0.86059 0.87019 Alpha virt. eigenvalues -- 0.90093 0.90162 0.92149 0.93446 0.95495 Alpha virt. eigenvalues -- 1.00643 1.03168 1.03366 1.05249 1.05480 Alpha virt. eigenvalues -- 1.07761 1.09647 1.10598 1.14118 1.14208 Alpha virt. eigenvalues -- 1.17125 1.18586 1.19502 1.20857 1.22388 Alpha virt. eigenvalues -- 1.23463 1.23830 1.26000 1.27703 1.29373 Alpha virt. eigenvalues -- 1.29446 1.30892 1.31014 1.33858 1.35031 Alpha virt. eigenvalues -- 1.35582 1.36220 1.36349 1.39685 1.40426 Alpha virt. eigenvalues -- 1.41189 1.44519 1.46173 1.48510 1.48648 Alpha virt. eigenvalues -- 1.48753 1.49971 1.52263 1.52576 1.54486 Alpha virt. eigenvalues -- 1.56881 1.60017 1.61948 1.65472 1.66263 Alpha virt. eigenvalues -- 1.69100 1.69286 1.76964 1.78316 1.78942 Alpha virt. eigenvalues -- 1.80996 1.87828 1.90920 1.92001 1.93123 Alpha virt. eigenvalues -- 1.93669 1.95875 1.99595 2.00080 2.01284 Alpha virt. eigenvalues -- 2.03193 2.10450 2.14694 2.18666 2.21320 Alpha virt. eigenvalues -- 2.22849 2.26089 2.27675 2.28873 2.29679 Alpha virt. eigenvalues -- 2.31545 2.34753 2.35199 2.36485 2.37231 Alpha virt. eigenvalues -- 2.38658 2.41740 2.42208 2.42995 2.44697 Alpha virt. eigenvalues -- 2.46833 2.49229 2.55380 2.61619 2.65121 Alpha virt. eigenvalues -- 2.66225 2.66872 2.67542 2.71042 2.73772 Alpha virt. eigenvalues -- 2.74333 2.74555 2.76027 2.77237 2.78752 Alpha virt. eigenvalues -- 2.82041 2.83567 2.85188 2.85192 2.85436 Alpha virt. eigenvalues -- 2.89091 2.91525 2.96217 2.97272 2.98985 Alpha virt. eigenvalues -- 3.04211 3.05330 3.07133 3.08027 3.13299 Alpha virt. eigenvalues -- 3.15799 3.16337 3.19320 3.21625 3.22945 Alpha virt. eigenvalues -- 3.23827 3.24695 3.26535 3.28744 3.29644 Alpha virt. eigenvalues -- 3.30049 3.32192 3.32991 3.33217 3.34479 Alpha virt. eigenvalues -- 3.38479 3.40345 3.40883 3.43969 3.48058 Alpha virt. eigenvalues -- 3.51020 3.51397 3.51769 3.56561 3.56748 Alpha virt. eigenvalues -- 3.57512 3.58464 3.59520 3.60028 3.61584 Alpha virt. eigenvalues -- 3.62689 3.65943 3.66071 3.66937 3.67619 Alpha virt. eigenvalues -- 3.67958 3.69225 3.72783 3.74343 3.75409 Alpha virt. eigenvalues -- 3.76739 3.77887 3.81022 3.82752 3.84749 Alpha virt. eigenvalues -- 3.86195 3.90277 3.91009 3.94269 3.94624 Alpha virt. eigenvalues -- 3.96362 3.96850 3.97809 4.02239 4.09397 Alpha virt. eigenvalues -- 4.14683 4.17971 4.22648 4.23635 4.23904 Alpha virt. eigenvalues -- 4.26510 4.28976 4.34828 4.43936 4.48162 Alpha virt. eigenvalues -- 4.53628 4.56848 4.62227 4.66343 4.84765 Alpha virt. eigenvalues -- 4.91302 5.30677 23.68885 23.85035 24.00962 Alpha virt. eigenvalues -- 24.01503 24.03392 24.05714 24.08694 24.12493 Alpha virt. eigenvalues -- 24.14553 24.19641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136482 -1.041915 -0.227559 -0.013462 -0.039578 0.276623 2 C -1.041915 6.794582 0.535412 0.131344 -0.390153 -0.009224 3 C -0.227559 0.535412 6.434894 0.147555 0.163649 -0.541384 4 C -0.013462 0.131344 0.147555 5.384052 0.301878 0.305591 5 C -0.039578 -0.390153 0.163649 0.301878 5.145092 0.183378 6 C 0.276623 -0.009224 -0.541384 0.305591 0.183378 5.876942 7 C 0.221117 -0.656230 -0.649718 -0.334894 0.312708 0.012204 8 H -0.009130 -0.075116 0.030062 -0.006938 0.030210 -0.047151 9 H -0.000186 0.021190 -0.012157 0.027564 -0.071258 0.416393 10 H 0.001180 -0.005406 0.044419 -0.093627 0.437620 -0.077142 11 H -0.002627 0.035828 -0.067795 0.426571 -0.076057 0.023898 12 H 0.043022 -0.069865 0.369887 -0.054412 0.023579 -0.008508 13 C 0.300192 -0.097302 -0.089686 0.028605 0.003290 0.005978 14 H -0.031517 0.045135 0.007080 -0.000813 0.000141 0.000134 15 H 0.018819 -0.042351 -0.020888 -0.002740 0.001106 -0.003387 16 H -0.002922 -0.062617 0.035634 0.019155 0.000683 -0.001090 17 C 0.300192 -0.097302 -0.089686 0.028605 0.003290 0.005978 18 H 0.018819 -0.042351 -0.020888 -0.002740 0.001106 -0.003387 19 H -0.031517 0.045135 0.007080 -0.000813 0.000141 0.000134 20 H -0.002922 -0.062617 0.035634 0.019155 0.000683 -0.001090 21 C -0.437850 0.378018 0.070302 -0.042166 0.022677 -0.108496 22 H 0.015568 -0.088384 -0.021228 -0.002741 0.000810 0.013620 23 H 0.015568 -0.088384 -0.021228 -0.002741 0.000810 0.013620 24 H 0.010567 0.028215 0.012215 0.001889 -0.000274 0.000877 7 8 9 10 11 12 1 C 0.221117 -0.009130 -0.000186 0.001180 -0.002627 0.043022 2 C -0.656230 -0.075116 0.021190 -0.005406 0.035828 -0.069865 3 C -0.649718 0.030062 -0.012157 0.044419 -0.067795 0.369887 4 C -0.334894 -0.006938 0.027564 -0.093627 0.426571 -0.054412 5 C 0.312708 0.030210 -0.071258 0.437620 -0.076057 0.023579 6 C 0.012204 -0.047151 0.416393 -0.077142 0.023898 -0.008508 7 C 6.942107 0.413962 -0.047975 0.028795 -0.006316 0.054069 8 H 0.413962 0.592309 -0.006513 -0.000458 0.000121 -0.000531 9 H -0.047975 -0.006513 0.597268 -0.005734 -0.000460 0.000115 10 H 0.028795 -0.000458 -0.005734 0.596251 -0.005592 -0.000474 11 H -0.006316 0.000121 -0.000460 -0.005592 0.597858 -0.006524 12 H 0.054069 -0.000531 0.000115 -0.000474 -0.006524 0.592253 13 C 0.111168 -0.001298 -0.000065 -0.000155 -0.000008 -0.010939 14 H -0.003886 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 15 H 0.033806 0.000038 0.000005 -0.000000 0.000003 0.000147 16 H -0.014178 0.000060 -0.000001 0.000001 0.000027 -0.000312 17 C 0.111168 -0.001298 -0.000065 -0.000155 -0.000008 -0.010939 18 H 0.033806 0.000038 0.000005 -0.000000 0.000003 0.000147 19 H -0.003886 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 20 H -0.014178 0.000060 -0.000001 0.000001 0.000027 -0.000312 21 C -0.068422 -0.004644 0.000955 0.000101 0.000105 0.000067 22 H 0.059779 -0.001760 0.000025 0.000000 -0.000001 0.000045 23 H 0.059779 -0.001760 0.000025 0.000000 -0.000001 0.000045 24 H -0.020701 0.000389 -0.000002 -0.000000 -0.000001 -0.000024 13 14 15 16 17 18 1 C 0.300192 -0.031517 0.018819 -0.002922 0.300192 0.018819 2 C -0.097302 0.045135 -0.042351 -0.062617 -0.097302 -0.042351 3 C -0.089686 0.007080 -0.020888 0.035634 -0.089686 -0.020888 4 C 0.028605 -0.000813 -0.002740 0.019155 0.028605 -0.002740 5 C 0.003290 0.000141 0.001106 0.000683 0.003290 0.001106 6 C 0.005978 0.000134 -0.003387 -0.001090 0.005978 -0.003387 7 C 0.111168 -0.003886 0.033806 -0.014178 0.111168 0.033806 8 H -0.001298 -0.000074 0.000038 0.000060 -0.001298 0.000038 9 H -0.000065 -0.000001 0.000005 -0.000001 -0.000065 0.000005 10 H -0.000155 0.000000 -0.000000 0.000001 -0.000155 -0.000000 11 H -0.000008 -0.000002 0.000003 0.000027 -0.000008 0.000003 12 H -0.010939 -0.000349 0.000147 -0.000312 -0.010939 0.000147 13 C 5.397218 0.398669 0.403901 0.385009 -0.219407 0.028573 14 H 0.398669 0.565976 -0.030969 -0.031430 -0.026964 -0.000012 15 H 0.403901 -0.030969 0.552709 -0.028527 0.028573 -0.000424 16 H 0.385009 -0.031430 -0.028527 0.569644 -0.007919 -0.000120 17 C -0.219407 -0.026964 0.028573 -0.007919 5.397218 0.403901 18 H 0.028573 -0.000012 -0.000424 -0.000120 0.403901 0.552709 19 H -0.026964 0.001533 -0.000012 0.000065 0.398669 -0.030969 20 H -0.007919 0.000065 -0.000120 0.000904 0.385009 -0.028527 21 C -0.141652 -0.012244 -0.033097 0.022285 -0.141652 -0.033097 22 H 0.029230 -0.000108 -0.000123 -0.000457 -0.020477 0.002380 23 H -0.020477 -0.000063 0.002380 0.000005 0.029230 -0.000123 24 H -0.020770 0.001905 0.000093 0.000223 -0.020770 0.000093 19 20 21 22 23 24 1 C -0.031517 -0.002922 -0.437850 0.015568 0.015568 0.010567 2 C 0.045135 -0.062617 0.378018 -0.088384 -0.088384 0.028215 3 C 0.007080 0.035634 0.070302 -0.021228 -0.021228 0.012215 4 C -0.000813 0.019155 -0.042166 -0.002741 -0.002741 0.001889 5 C 0.000141 0.000683 0.022677 0.000810 0.000810 -0.000274 6 C 0.000134 -0.001090 -0.108496 0.013620 0.013620 0.000877 7 C -0.003886 -0.014178 -0.068422 0.059779 0.059779 -0.020701 8 H -0.000074 0.000060 -0.004644 -0.001760 -0.001760 0.000389 9 H -0.000001 -0.000001 0.000955 0.000025 0.000025 -0.000002 10 H 0.000000 0.000001 0.000101 0.000000 0.000000 -0.000000 11 H -0.000002 0.000027 0.000105 -0.000001 -0.000001 -0.000001 12 H -0.000349 -0.000312 0.000067 0.000045 0.000045 -0.000024 13 C -0.026964 -0.007919 -0.141652 0.029230 -0.020477 -0.020770 14 H 0.001533 0.000065 -0.012244 -0.000108 -0.000063 0.001905 15 H -0.000012 -0.000120 -0.033097 -0.000123 0.002380 0.000093 16 H 0.000065 0.000904 0.022285 -0.000457 0.000005 0.000223 17 C 0.398669 0.385009 -0.141652 -0.020477 0.029230 -0.020770 18 H -0.030969 -0.028527 -0.033097 0.002380 -0.000123 0.000093 19 H 0.565976 -0.031430 -0.012244 -0.000063 -0.000108 0.001905 20 H -0.031430 0.569644 0.022285 0.000005 -0.000457 0.000223 21 C -0.012244 0.022285 5.871645 0.393142 0.393142 0.382003 22 H -0.000063 0.000005 0.393142 0.559244 -0.033163 -0.029119 23 H -0.000108 -0.000457 0.393142 -0.033163 0.559244 -0.029119 24 H 0.001905 0.000223 0.382003 -0.029119 -0.029119 0.555288 Mulliken charges: 1 1 C 0.483033 2 C 0.814355 3 C -0.131606 4 C -0.263875 5 C -0.055529 6 C -0.334513 7 C -0.574085 8 H 0.089497 9 H 0.080876 10 H 0.080377 11 H 0.080950 12 H 0.080161 13 C -0.455190 14 H 0.117792 15 H 0.121059 16 H 0.115878 17 C -0.455190 18 H 0.121059 19 H 0.117792 20 H 0.115878 21 C -0.521164 22 H 0.123775 23 H 0.123775 24 H 0.124895 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483033 2 C 0.814355 3 C -0.051445 4 C -0.182925 5 C 0.024848 6 C -0.253637 7 C -0.484588 13 C -0.100461 17 C -0.100461 21 C -0.148719 Electronic spatial extent (au): = 1575.6779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1326 Y= -0.3908 Z= -0.0000 Tot= 0.4127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7322 YY= -59.9601 ZZ= -66.7670 XY= -0.0274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4209 YY= 2.1930 ZZ= -4.6139 XY= -0.0274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0782 YYY= 10.5199 ZZZ= -0.0000 XYY= -0.0586 XXY= 4.3974 XXZ= 0.0000 XZZ= -3.7648 YZZ= -5.3311 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9805 YYYY= -1286.7559 ZZZZ= -264.3619 XXXY= -156.1715 XXXZ= -0.0000 YYYX= -141.5926 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -315.7532 XXZZ= -155.4254 YYZZ= -292.8554 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -55.8925 N-N= 5.174001894888D+02 E-N=-1.937259812193D+03 KE= 3.877787778489D+02 Symmetry A' KE= 3.380161640691D+02 Symmetry A" KE= 4.976261377975D+01 B after Tr= 0.000173 -0.000000 -0.000117 Rot= 1.000000 -0.000000 0.000003 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,17,B19,1,A18,2,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,21,B23,1,A22,2,D21,0 Variables: B1=1.53780492 B2=1.40138377 B3=1.38857007 B4=1.39181803 B5=1.38773121 B6=1.39665896 B7=1.08138077 B8=1.08402197 B9=1.08349795 B10=1.08400906 B11=1.08350586 B12=1.54464674 B13=1.0935135 B14=1.09252166 B15=1.09136735 B16=1.54464674 B17=1.09252166 B18=1.0935135 B19=1.09136735 B20=1.53778312 B21=1.0924341 B22=1.0924341 B23=1.09242156 A1=119.89318198 A2=121.63614468 A3=120.25062076 A4=119.03340639 A5=117.22994728 A6=120.24124674 A7=120.10651836 A8=120.52227077 A9=120.09777632 A10=118.53861203 A11=109.46669004 A12=110.30004021 A13=110.89594198 A14=111.85484502 A15=109.46669004 A16=110.89594198 A17=110.30004021 A18=111.85484502 A19=112.41045565 A20=111.89477133 A21=111.89477133 A22=109.56049605 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=-59.88960312 D11=179.80039354 D12=-60.46307549 D13=59.8976441 D14=59.88960312 D15=60.46307549 D16=-179.80039354 D17=-59.8976441 D18=180. D19=-60.85456763 D20=60.85456763 D21=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H14\BESSELMAN\04-Aug -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H14 ter t-butyl benzene Cs\\0,1\C,-0.0004952973,-0.0000000002,0.0001138079\C,- 0.0004684534,-0.0000000002,1.5379187304\C,1.2144818923,-0.0000000012,2 .2363255816\C,1.2567405149,-0.0000000013,3.6242524747\C,0.0763421663,- 0.0000000003,4.3616920769\C,-1.1377234199,0.0000000007,3.689499649\C,- 1.173423976,0.0000000007,2.2960952244\H,-2.1379598703,0.0000000015,1.8 071628346\H,-2.0676759404,0.0000000014,4.2465381864\H,0.1056549613,-0. 0000000004,5.4447934454\H,2.2146828192,-0.0000000021,4.1316203735\H,2. 1501422406,-0.000000002,1.6899514778\C,0.7300983064,1.2598286566,-0.51 46660338\H,0.7411497341,1.2717961728,-1.6080581972\H,0.2303484457,2.16 81979602,-0.1701099944\H,1.7652682458,1.2980248517,-0.1710864329\C,0.7 300983043,-1.2598286582,-0.5146660339\H,0.2303484422,-2.168197961,-0.1 701099945\H,0.741149732,-1.2717961745,-1.6080581972\H,1.7652682437,-1. 298024855,-0.1710864329\C,-1.4221498563,0.0000000009,-0.5861244082\H,- 1.9869567056,-0.8852968048,-0.2850346315\H,-1.9869567041,0.8852968075, -0.2850346315\H,-1.3678529707,0.0000000009,-1.6771957643\\Version=ES64 L-G16RevC.01\State=1-A'\HF=-389.6163948\RMSD=6.921e-09\RMSF=1.199e-05\ Dipole=0.0023906,0.,-0.1623345\Quadrupole=1.7936846,-3.4302967,1.63661 21,0.,0.037734,0.\PG=CS [SG(C8H6),X(C2H8)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 9 minutes 53.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 55.7 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 11:27:06 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146444/Gau-2721153.chk" ---------------------------- C10H14 tert-butyl benzene Cs ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0004952973,-0.0000000002,0.0001138079 C,0,-0.0004684534,-0.0000000002,1.5379187304 C,0,1.2144818923,-0.0000000012,2.2363255816 C,0,1.2567405149,-0.0000000013,3.6242524747 C,0,0.0763421663,-0.0000000003,4.3616920769 C,0,-1.1377234199,0.0000000007,3.689499649 C,0,-1.173423976,0.0000000007,2.2960952244 H,0,-2.1379598703,0.0000000015,1.8071628346 H,0,-2.0676759404,0.0000000014,4.2465381864 H,0,0.1056549613,-0.0000000004,5.4447934454 H,0,2.2146828192,-0.0000000021,4.1316203735 H,0,2.1501422406,-0.000000002,1.6899514778 C,0,0.7300983064,1.2598286566,-0.5146660338 H,0,0.7411497341,1.2717961728,-1.6080581972 H,0,0.2303484457,2.1681979602,-0.1701099944 H,0,1.7652682458,1.2980248517,-0.1710864329 C,0,0.7300983043,-1.2598286582,-0.5146660339 H,0,0.2303484422,-2.168197961,-0.1701099945 H,0,0.741149732,-1.2717961745,-1.6080581972 H,0,1.7652682437,-1.298024855,-0.1710864329 C,0,-1.4221498563,0.0000000009,-0.5861244082 H,0,-1.9869567056,-0.8852968048,-0.2850346315 H,0,-1.9869567041,0.8852968075,-0.2850346315 H,0,-1.3678529707,0.0000000009,-1.6771957643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5446 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5446 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5378 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3967 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3886 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0835 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3918 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.084 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3877 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3939 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0925 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0914 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0925 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0914 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0924 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.0924 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.4667 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.4667 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 112.4105 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 109.2954 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 108.0723 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 108.0723 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8932 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.8769 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.2299 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6361 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.8252 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.5386 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2506 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.6516 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0978 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0334 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.4443 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.5223 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.4397 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1065 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.4538 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.4102 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.2412 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.3485 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 110.3 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 110.8959 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 111.8548 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.1114 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 107.7468 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 107.7876 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 110.8959 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 110.3 calculate D2E/DX2 analytically ! ! A33 A(1,17,20) 111.8548 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 108.1114 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 107.7876 calculate D2E/DX2 analytically ! ! A36 A(19,17,20) 107.7468 calculate D2E/DX2 analytically ! ! A37 A(1,21,22) 111.8948 calculate D2E/DX2 analytically ! ! A38 A(1,21,23) 111.8948 calculate D2E/DX2 analytically ! ! A39 A(1,21,24) 109.5605 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 108.268 calculate D2E/DX2 analytically ! ! A41 A(22,21,24) 107.5159 calculate D2E/DX2 analytically ! ! A42 A(23,21,24) 107.5159 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -59.8896 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 120.1104 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 59.8896 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -120.1104 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 179.8004 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -60.4631 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 59.8976 calculate D2E/DX2 analytically ! ! D10 D(17,1,13,14) 59.9161 calculate D2E/DX2 analytically ! ! D11 D(17,1,13,15) 179.6526 calculate D2E/DX2 analytically ! ! D12 D(17,1,13,16) -59.9867 calculate D2E/DX2 analytically ! ! D13 D(21,1,13,14) -57.4698 calculate D2E/DX2 analytically ! ! D14 D(21,1,13,15) 62.2668 calculate D2E/DX2 analytically ! ! D15 D(21,1,13,16) -177.3725 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) 60.4631 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) -179.8004 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -59.8976 calculate D2E/DX2 analytically ! ! D19 D(13,1,17,18) -179.6526 calculate D2E/DX2 analytically ! ! D20 D(13,1,17,19) -59.9161 calculate D2E/DX2 analytically ! ! D21 D(13,1,17,20) 59.9867 calculate D2E/DX2 analytically ! ! D22 D(21,1,17,18) -62.2668 calculate D2E/DX2 analytically ! ! D23 D(21,1,17,19) 57.4698 calculate D2E/DX2 analytically ! ! D24 D(21,1,17,20) 177.3725 calculate D2E/DX2 analytically ! ! D25 D(2,1,21,22) -60.8546 calculate D2E/DX2 analytically ! ! D26 D(2,1,21,23) 60.8546 calculate D2E/DX2 analytically ! ! D27 D(2,1,21,24) 180.0 calculate D2E/DX2 analytically ! ! D28 D(13,1,21,22) 178.231 calculate D2E/DX2 analytically ! ! D29 D(13,1,21,23) -60.0599 calculate D2E/DX2 analytically ! ! D30 D(13,1,21,24) 59.0855 calculate D2E/DX2 analytically ! ! D31 D(17,1,21,22) 60.0599 calculate D2E/DX2 analytically ! ! D32 D(17,1,21,23) -178.231 calculate D2E/DX2 analytically ! ! D33 D(17,1,21,24) -59.0855 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D39 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D40 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D41 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D44 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D45 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D57 D(9,6,7,8) 0.0 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 6 0 -0.000495 -0.000000 0.000114 2 6 0 -0.000468 -0.000000 1.537919 3 6 0 1.214482 -0.000000 2.236326 4 6 0 1.256741 -0.000000 3.624252 5 6 0 0.076342 -0.000000 4.361692 6 6 0 -1.137723 0.000000 3.689500 7 6 0 -1.173424 0.000000 2.296095 8 1 0 -2.137960 0.000000 1.807163 9 1 0 -2.067676 0.000000 4.246538 10 1 0 0.105655 -0.000000 5.444793 11 1 0 2.214683 -0.000000 4.131620 12 1 0 2.150142 -0.000000 1.689951 13 6 0 0.730098 1.259829 -0.514666 14 1 0 0.741150 1.271796 -1.608058 15 1 0 0.230348 2.168198 -0.170110 16 1 0 1.765268 1.298025 -0.171086 17 6 0 0.730098 -1.259829 -0.514666 18 1 0 0.230348 -2.168198 -0.170110 19 1 0 0.741150 -1.271796 -1.608058 20 1 0 1.765268 -1.298025 -0.171086 21 6 0 -1.422150 0.000000 -0.586124 22 1 0 -1.986957 -0.885297 -0.285035 23 1 0 -1.986957 0.885297 -0.285035 24 1 0 -1.367853 0.000000 -1.677196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537805 0.000000 3 C 2.544958 1.401384 0.000000 4 C 3.836017 2.435850 1.388570 0.000000 5 C 4.362255 2.824818 2.410922 1.391818 0.000000 6 C 3.860681 2.433649 2.764884 2.395353 1.387731 7 C 2.578234 1.396659 2.388654 2.769423 2.414251 8 H 2.798961 2.154382 3.379800 3.850429 3.380644 9 H 4.722855 3.407340 3.848833 3.382157 2.147108 10 H 5.445714 3.908316 3.394667 2.153919 1.083498 11 H 4.687895 3.410892 2.143022 1.084009 2.150682 12 H 2.735104 2.155978 1.083506 2.130654 3.382136 13 C 1.544647 2.516744 3.064270 4.358344 5.078724 14 H 2.180303 3.473418 4.076861 5.409286 6.139817 15 H 2.187087 2.769787 3.385341 4.489070 5.026135 16 H 2.198204 2.779099 2.789958 4.043274 5.008335 17 C 1.544647 2.516744 3.064270 4.358344 5.078724 18 H 2.187087 2.769787 3.385341 4.489070 5.026135 19 H 2.180303 3.473418 4.076861 5.409286 6.139817 20 H 2.198204 2.779099 2.789958 4.043274 5.008335 21 C 1.537783 2.555922 3.862389 4.990363 5.169755 22 H 2.193419 2.837789 4.170158 5.156341 5.160719 23 H 2.193419 2.837789 4.170158 5.156341 5.160719 24 H 2.164032 3.493809 4.688721 5.915560 6.209176 6 7 8 9 10 6 C 0.000000 7 C 1.393862 0.000000 8 H 2.131587 1.081381 0.000000 9 H 1.084022 2.145673 2.440388 0.000000 10 H 2.151057 3.398580 4.273893 2.481770 0.000000 11 H 3.381434 3.853365 4.934430 4.283900 2.484436 12 H 3.848149 3.378388 4.289704 4.932152 4.275367 13 C 4.769794 3.620904 3.899207 5.664254 6.123092 14 H 5.762964 4.530505 4.644402 6.616892 7.194723 15 H 4.633496 3.571250 3.770885 5.430357 6.020280 16 H 5.001635 4.050650 4.564376 5.990971 5.998107 17 C 4.769794 3.620904 3.899207 5.664254 6.123092 18 H 4.633496 3.571250 3.770885 5.430357 6.020280 19 H 5.762964 4.530505 4.644402 6.616892 7.194723 20 H 5.001635 4.050650 4.564376 5.990971 5.998107 21 C 4.285074 2.892932 2.498041 4.875585 6.221427 22 H 4.159552 2.847423 2.276805 4.617945 6.163903 23 H 4.159552 2.847423 2.276805 4.617945 6.163903 24 H 5.371627 3.978045 3.568448 5.964929 7.272823 11 12 13 14 15 11 H 0.000000 12 H 2.442522 0.000000 13 C 5.037771 2.909301 0.000000 14 H 6.060749 3.805206 1.093514 0.000000 15 H 5.209947 3.441877 1.092522 1.769788 0.000000 16 H 4.516650 2.301404 1.091367 1.764765 1.764421 17 C 5.037771 2.909301 2.519657 2.757672 3.481355 18 H 5.209947 3.441877 3.481355 3.763266 4.336396 19 H 6.060749 3.805206 2.757672 2.543592 3.763266 20 H 4.516650 2.301404 2.780690 3.117320 3.790868 21 C 5.956817 4.235775 2.494884 2.709553 2.757699 22 H 6.159900 4.669037 3.469392 3.721022 3.775378 23 H 6.159900 4.669037 2.752343 3.056524 2.564271 24 H 6.824728 4.869699 2.709251 2.463765 3.086525 16 17 18 19 20 16 H 0.000000 17 C 2.780690 0.000000 18 H 3.790868 1.092522 0.000000 19 H 3.117320 1.093514 1.769788 0.000000 20 H 2.596050 1.091367 1.764421 1.764765 0.000000 21 C 3.466520 2.494884 2.757699 2.709553 3.466520 22 H 4.342703 2.752343 2.564271 3.056524 3.776575 23 H 3.776575 3.469392 3.775378 3.721022 4.342703 24 H 3.710752 2.709251 3.086525 2.463765 3.710752 21 22 23 24 21 C 0.000000 22 H 1.092434 0.000000 23 H 1.092434 1.770594 0.000000 24 H 1.092422 1.762144 1.762144 0.000000 Stoichiometry C10H14 Framework group CS[SG(C8H6),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515559 -1.364909 0.000000 2 6 0 0.000122 0.083855 -0.000000 3 6 0 1.378921 0.334432 -0.000000 4 6 0 1.884131 1.627834 -0.000000 5 6 0 1.019350 2.718389 -0.000000 6 6 0 -0.349826 2.492213 -0.000000 7 6 0 -0.850694 1.191451 -0.000000 8 1 0 -1.923337 1.054253 -0.000000 9 1 0 -1.039153 3.328832 -0.000000 10 1 0 1.410150 3.728955 -0.000000 11 1 0 2.956743 1.784612 -0.000000 12 1 0 2.077201 -0.494054 -0.000000 13 6 0 0.000122 -2.094867 -1.259829 14 1 0 -0.356102 -3.128663 -1.271796 15 1 0 -0.355159 -1.602684 -2.168198 16 1 0 1.090569 -2.118291 -1.298025 17 6 0 0.000122 -2.094867 1.259829 18 1 0 -0.355159 -1.602684 2.168198 19 1 0 -0.356102 -3.128663 1.271796 20 1 0 1.090569 -2.118291 1.298025 21 6 0 -2.051483 -1.440499 0.000000 22 1 0 -2.482629 -0.967451 0.885297 23 1 0 -2.482629 -0.967451 -0.885297 24 1 0 -2.366186 -2.486609 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5609742 0.9460471 0.8152175 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.4001894888 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.29D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146444/Gau-2721153.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -389.616394754 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 354 NOA= 37 NOB= 37 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.20364239D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 1.95D-14 1.67D-09 XBig12= 1.40D+02 6.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.95D-14 1.67D-09 XBig12= 2.97D+01 1.35D+00. 60 vectors produced by pass 2 Test12= 1.95D-14 1.67D-09 XBig12= 3.15D-01 8.96D-02. 60 vectors produced by pass 3 Test12= 1.95D-14 1.67D-09 XBig12= 1.14D-03 5.21D-03. 60 vectors produced by pass 4 Test12= 1.95D-14 1.67D-09 XBig12= 3.93D-06 2.55D-04. 53 vectors produced by pass 5 Test12= 1.95D-14 1.67D-09 XBig12= 6.55D-09 6.94D-06. 15 vectors produced by pass 6 Test12= 1.95D-14 1.67D-09 XBig12= 7.43D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 1.95D-14 1.67D-09 XBig12= 8.44D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 60 vectors. Isotropic polarizability for W= 0.000000 117.48 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. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19179 -10.17992 -10.17212 -10.17164 -10.17006 Alpha occ. eigenvalues -- -10.16993 -10.16932 -10.15925 -10.15909 -10.15908 Alpha occ. eigenvalues -- -0.86416 -0.81837 -0.74778 -0.73721 -0.69002 Alpha occ. eigenvalues -- -0.68882 -0.61533 -0.60296 -0.55231 -0.51454 Alpha occ. eigenvalues -- -0.46289 -0.46071 -0.44753 -0.44399 -0.42729 Alpha occ. eigenvalues -- -0.42042 -0.39963 -0.38315 -0.37574 -0.37025 Alpha occ. eigenvalues -- -0.36312 -0.35530 -0.33603 -0.32641 -0.32134 Alpha occ. eigenvalues -- -0.25518 -0.24737 Alpha virt. eigenvalues -- -0.01400 -0.01069 -0.00172 0.01420 0.01841 Alpha virt. eigenvalues -- 0.02967 0.03454 0.03671 0.04184 0.05547 Alpha virt. eigenvalues -- 0.05968 0.05974 0.06348 0.06792 0.07762 Alpha virt. eigenvalues -- 0.09214 0.09521 0.09669 0.10143 0.10398 Alpha virt. eigenvalues -- 0.11710 0.12678 0.13031 0.13176 0.13772 Alpha virt. eigenvalues -- 0.13850 0.15253 0.16201 0.16250 0.16351 Alpha virt. eigenvalues -- 0.17012 0.17051 0.18139 0.18666 0.19297 Alpha virt. eigenvalues -- 0.19417 0.19904 0.20503 0.20608 0.21303 Alpha virt. eigenvalues -- 0.21701 0.22000 0.22290 0.22934 0.23709 Alpha virt. eigenvalues -- 0.24069 0.24604 0.24774 0.25051 0.25650 Alpha virt. eigenvalues -- 0.26178 0.26811 0.26849 0.27150 0.27861 Alpha virt. eigenvalues -- 0.30279 0.30541 0.31529 0.31959 0.32299 Alpha virt. eigenvalues -- 0.33331 0.34100 0.35563 0.36944 0.38167 Alpha virt. eigenvalues -- 0.41999 0.44429 0.44462 0.46283 0.48096 Alpha virt. eigenvalues -- 0.48424 0.49584 0.49753 0.51259 0.51883 Alpha virt. eigenvalues -- 0.52315 0.52342 0.53634 0.53866 0.54375 Alpha virt. eigenvalues -- 0.54718 0.55008 0.57464 0.58084 0.58341 Alpha virt. eigenvalues -- 0.60309 0.61607 0.62185 0.63080 0.63196 Alpha virt. eigenvalues -- 0.63482 0.64058 0.64633 0.64644 0.65224 Alpha virt. eigenvalues -- 0.65694 0.65886 0.67804 0.68010 0.68671 Alpha virt. eigenvalues -- 0.69876 0.71394 0.72302 0.73084 0.75108 Alpha virt. eigenvalues -- 0.75752 0.76447 0.77536 0.78526 0.79192 Alpha virt. eigenvalues -- 0.79511 0.80614 0.81857 0.82493 0.83514 Alpha virt. eigenvalues -- 0.84014 0.84053 0.84821 0.86059 0.87019 Alpha virt. eigenvalues -- 0.90093 0.90162 0.92149 0.93446 0.95495 Alpha virt. eigenvalues -- 1.00643 1.03168 1.03366 1.05249 1.05480 Alpha virt. eigenvalues -- 1.07761 1.09647 1.10598 1.14118 1.14208 Alpha virt. eigenvalues -- 1.17125 1.18586 1.19502 1.20857 1.22388 Alpha virt. eigenvalues -- 1.23463 1.23830 1.26000 1.27703 1.29373 Alpha virt. eigenvalues -- 1.29446 1.30892 1.31014 1.33858 1.35031 Alpha virt. eigenvalues -- 1.35582 1.36220 1.36349 1.39685 1.40426 Alpha virt. eigenvalues -- 1.41189 1.44519 1.46173 1.48510 1.48648 Alpha virt. eigenvalues -- 1.48753 1.49971 1.52263 1.52576 1.54486 Alpha virt. eigenvalues -- 1.56881 1.60017 1.61948 1.65472 1.66263 Alpha virt. eigenvalues -- 1.69100 1.69286 1.76964 1.78316 1.78942 Alpha virt. eigenvalues -- 1.80996 1.87828 1.90920 1.92001 1.93123 Alpha virt. eigenvalues -- 1.93669 1.95875 1.99595 2.00080 2.01284 Alpha virt. eigenvalues -- 2.03193 2.10450 2.14694 2.18666 2.21320 Alpha virt. eigenvalues -- 2.22849 2.26089 2.27675 2.28873 2.29679 Alpha virt. eigenvalues -- 2.31545 2.34753 2.35199 2.36485 2.37231 Alpha virt. eigenvalues -- 2.38658 2.41740 2.42208 2.42995 2.44697 Alpha virt. eigenvalues -- 2.46833 2.49229 2.55380 2.61619 2.65121 Alpha virt. eigenvalues -- 2.66225 2.66872 2.67542 2.71042 2.73772 Alpha virt. eigenvalues -- 2.74333 2.74555 2.76027 2.77237 2.78752 Alpha virt. eigenvalues -- 2.82041 2.83567 2.85188 2.85192 2.85436 Alpha virt. eigenvalues -- 2.89091 2.91525 2.96217 2.97272 2.98985 Alpha virt. eigenvalues -- 3.04211 3.05330 3.07133 3.08027 3.13299 Alpha virt. eigenvalues -- 3.15799 3.16337 3.19320 3.21625 3.22945 Alpha virt. eigenvalues -- 3.23827 3.24695 3.26535 3.28744 3.29644 Alpha virt. eigenvalues -- 3.30049 3.32192 3.32991 3.33217 3.34479 Alpha virt. eigenvalues -- 3.38479 3.40345 3.40883 3.43969 3.48058 Alpha virt. eigenvalues -- 3.51020 3.51397 3.51769 3.56561 3.56748 Alpha virt. eigenvalues -- 3.57512 3.58464 3.59520 3.60028 3.61584 Alpha virt. eigenvalues -- 3.62689 3.65943 3.66071 3.66937 3.67619 Alpha virt. eigenvalues -- 3.67958 3.69225 3.72783 3.74343 3.75409 Alpha virt. eigenvalues -- 3.76739 3.77887 3.81022 3.82752 3.84749 Alpha virt. eigenvalues -- 3.86195 3.90277 3.91009 3.94269 3.94624 Alpha virt. eigenvalues -- 3.96362 3.96850 3.97809 4.02239 4.09397 Alpha virt. eigenvalues -- 4.14683 4.17971 4.22648 4.23635 4.23904 Alpha virt. eigenvalues -- 4.26510 4.28976 4.34828 4.43936 4.48162 Alpha virt. eigenvalues -- 4.53628 4.56848 4.62227 4.66343 4.84765 Alpha virt. eigenvalues -- 4.91302 5.30677 23.68885 23.85035 24.00962 Alpha virt. eigenvalues -- 24.01503 24.03392 24.05714 24.08694 24.12493 Alpha virt. eigenvalues -- 24.14553 24.19641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136482 -1.041915 -0.227559 -0.013462 -0.039578 0.276623 2 C -1.041915 6.794583 0.535413 0.131344 -0.390153 -0.009224 3 C -0.227559 0.535413 6.434894 0.147555 0.163649 -0.541384 4 C -0.013462 0.131344 0.147555 5.384053 0.301878 0.305591 5 C -0.039578 -0.390153 0.163649 0.301878 5.145092 0.183378 6 C 0.276623 -0.009224 -0.541384 0.305591 0.183378 5.876941 7 C 0.221117 -0.656230 -0.649718 -0.334894 0.312708 0.012204 8 H -0.009130 -0.075116 0.030062 -0.006938 0.030210 -0.047151 9 H -0.000186 0.021190 -0.012157 0.027564 -0.071258 0.416393 10 H 0.001180 -0.005406 0.044419 -0.093627 0.437620 -0.077142 11 H -0.002627 0.035828 -0.067795 0.426571 -0.076057 0.023898 12 H 0.043022 -0.069864 0.369887 -0.054412 0.023579 -0.008508 13 C 0.300192 -0.097302 -0.089686 0.028605 0.003290 0.005978 14 H -0.031517 0.045135 0.007080 -0.000813 0.000141 0.000134 15 H 0.018819 -0.042351 -0.020888 -0.002740 0.001106 -0.003387 16 H -0.002922 -0.062617 0.035633 0.019155 0.000683 -0.001090 17 C 0.300192 -0.097302 -0.089686 0.028605 0.003290 0.005978 18 H 0.018819 -0.042351 -0.020888 -0.002740 0.001106 -0.003387 19 H -0.031517 0.045135 0.007080 -0.000813 0.000141 0.000134 20 H -0.002922 -0.062617 0.035633 0.019155 0.000683 -0.001090 21 C -0.437850 0.378017 0.070302 -0.042166 0.022677 -0.108496 22 H 0.015568 -0.088384 -0.021228 -0.002741 0.000810 0.013620 23 H 0.015568 -0.088384 -0.021228 -0.002741 0.000810 0.013620 24 H 0.010568 0.028215 0.012215 0.001889 -0.000274 0.000877 7 8 9 10 11 12 1 C 0.221117 -0.009130 -0.000186 0.001180 -0.002627 0.043022 2 C -0.656230 -0.075116 0.021190 -0.005406 0.035828 -0.069864 3 C -0.649718 0.030062 -0.012157 0.044419 -0.067795 0.369887 4 C -0.334894 -0.006938 0.027564 -0.093627 0.426571 -0.054412 5 C 0.312708 0.030210 -0.071258 0.437620 -0.076057 0.023579 6 C 0.012204 -0.047151 0.416393 -0.077142 0.023898 -0.008508 7 C 6.942108 0.413962 -0.047975 0.028795 -0.006316 0.054069 8 H 0.413962 0.592309 -0.006513 -0.000458 0.000121 -0.000531 9 H -0.047975 -0.006513 0.597268 -0.005734 -0.000460 0.000115 10 H 0.028795 -0.000458 -0.005734 0.596251 -0.005592 -0.000474 11 H -0.006316 0.000121 -0.000460 -0.005592 0.597858 -0.006524 12 H 0.054069 -0.000531 0.000115 -0.000474 -0.006524 0.592253 13 C 0.111168 -0.001298 -0.000065 -0.000155 -0.000008 -0.010939 14 H -0.003886 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 15 H 0.033806 0.000038 0.000005 -0.000000 0.000003 0.000147 16 H -0.014178 0.000060 -0.000001 0.000001 0.000027 -0.000312 17 C 0.111168 -0.001298 -0.000065 -0.000155 -0.000008 -0.010939 18 H 0.033806 0.000038 0.000005 -0.000000 0.000003 0.000147 19 H -0.003886 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 20 H -0.014178 0.000060 -0.000001 0.000001 0.000027 -0.000312 21 C -0.068422 -0.004644 0.000955 0.000101 0.000105 0.000067 22 H 0.059779 -0.001760 0.000025 0.000000 -0.000001 0.000045 23 H 0.059779 -0.001760 0.000025 0.000000 -0.000001 0.000045 24 H -0.020701 0.000389 -0.000002 -0.000000 -0.000001 -0.000024 13 14 15 16 17 18 1 C 0.300192 -0.031517 0.018819 -0.002922 0.300192 0.018819 2 C -0.097302 0.045135 -0.042351 -0.062617 -0.097302 -0.042351 3 C -0.089686 0.007080 -0.020888 0.035633 -0.089686 -0.020888 4 C 0.028605 -0.000813 -0.002740 0.019155 0.028605 -0.002740 5 C 0.003290 0.000141 0.001106 0.000683 0.003290 0.001106 6 C 0.005978 0.000134 -0.003387 -0.001090 0.005978 -0.003387 7 C 0.111168 -0.003886 0.033806 -0.014178 0.111168 0.033806 8 H -0.001298 -0.000074 0.000038 0.000060 -0.001298 0.000038 9 H -0.000065 -0.000001 0.000005 -0.000001 -0.000065 0.000005 10 H -0.000155 0.000000 -0.000000 0.000001 -0.000155 -0.000000 11 H -0.000008 -0.000002 0.000003 0.000027 -0.000008 0.000003 12 H -0.010939 -0.000349 0.000147 -0.000312 -0.010939 0.000147 13 C 5.397218 0.398669 0.403901 0.385009 -0.219407 0.028573 14 H 0.398669 0.565976 -0.030969 -0.031430 -0.026964 -0.000012 15 H 0.403901 -0.030969 0.552709 -0.028527 0.028573 -0.000424 16 H 0.385009 -0.031430 -0.028527 0.569644 -0.007919 -0.000120 17 C -0.219407 -0.026964 0.028573 -0.007919 5.397218 0.403901 18 H 0.028573 -0.000012 -0.000424 -0.000120 0.403901 0.552709 19 H -0.026964 0.001533 -0.000012 0.000065 0.398669 -0.030969 20 H -0.007919 0.000065 -0.000120 0.000904 0.385009 -0.028527 21 C -0.141652 -0.012244 -0.033097 0.022285 -0.141652 -0.033097 22 H 0.029230 -0.000108 -0.000123 -0.000457 -0.020477 0.002380 23 H -0.020477 -0.000063 0.002380 0.000005 0.029230 -0.000123 24 H -0.020770 0.001905 0.000093 0.000223 -0.020770 0.000093 19 20 21 22 23 24 1 C -0.031517 -0.002922 -0.437850 0.015568 0.015568 0.010568 2 C 0.045135 -0.062617 0.378017 -0.088384 -0.088384 0.028215 3 C 0.007080 0.035633 0.070302 -0.021228 -0.021228 0.012215 4 C -0.000813 0.019155 -0.042166 -0.002741 -0.002741 0.001889 5 C 0.000141 0.000683 0.022677 0.000810 0.000810 -0.000274 6 C 0.000134 -0.001090 -0.108496 0.013620 0.013620 0.000877 7 C -0.003886 -0.014178 -0.068422 0.059779 0.059779 -0.020701 8 H -0.000074 0.000060 -0.004644 -0.001760 -0.001760 0.000389 9 H -0.000001 -0.000001 0.000955 0.000025 0.000025 -0.000002 10 H 0.000000 0.000001 0.000101 0.000000 0.000000 -0.000000 11 H -0.000002 0.000027 0.000105 -0.000001 -0.000001 -0.000001 12 H -0.000349 -0.000312 0.000067 0.000045 0.000045 -0.000024 13 C -0.026964 -0.007919 -0.141652 0.029230 -0.020477 -0.020770 14 H 0.001533 0.000065 -0.012244 -0.000108 -0.000063 0.001905 15 H -0.000012 -0.000120 -0.033097 -0.000123 0.002380 0.000093 16 H 0.000065 0.000904 0.022285 -0.000457 0.000005 0.000223 17 C 0.398669 0.385009 -0.141652 -0.020477 0.029230 -0.020770 18 H -0.030969 -0.028527 -0.033097 0.002380 -0.000123 0.000093 19 H 0.565976 -0.031430 -0.012244 -0.000063 -0.000108 0.001905 20 H -0.031430 0.569644 0.022285 0.000005 -0.000457 0.000223 21 C -0.012244 0.022285 5.871644 0.393142 0.393142 0.382003 22 H -0.000063 0.000005 0.393142 0.559244 -0.033163 -0.029119 23 H -0.000108 -0.000457 0.393142 -0.033163 0.559244 -0.029119 24 H 0.001905 0.000223 0.382003 -0.029119 -0.029119 0.555288 Mulliken charges: 1 1 C 0.483032 2 C 0.814355 3 C -0.131605 4 C -0.263875 5 C -0.055529 6 C -0.334512 7 C -0.574086 8 H 0.089497 9 H 0.080875 10 H 0.080377 11 H 0.080950 12 H 0.080161 13 C -0.455189 14 H 0.117792 15 H 0.121059 16 H 0.115878 17 C -0.455189 18 H 0.121059 19 H 0.117792 20 H 0.115878 21 C -0.521163 22 H 0.123775 23 H 0.123775 24 H 0.124895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483032 2 C 0.814355 3 C -0.051444 4 C -0.182926 5 C 0.024848 6 C -0.253636 7 C -0.484589 13 C -0.100461 17 C -0.100461 21 C -0.148719 APT charges: 1 1 C 0.154125 2 C 0.041760 3 C -0.084200 4 C -0.004139 5 C -0.064480 6 C -0.004403 7 C -0.086822 8 H 0.043476 9 H 0.021484 10 H 0.028323 11 H 0.021809 12 H 0.033913 13 C 0.018085 14 H -0.032727 15 H -0.012661 16 H -0.010159 17 C 0.018085 18 H -0.012661 19 H -0.032727 20 H -0.010159 21 C 0.023152 22 H -0.014714 23 H -0.014714 24 H -0.019643 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.154125 2 C 0.041760 3 C -0.050287 4 C 0.017670 5 C -0.036158 6 C 0.017081 7 C -0.043347 13 C -0.037462 17 C -0.037462 21 C -0.025919 Electronic spatial extent (au): = 1575.6779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1326 Y= -0.3908 Z= 0.0000 Tot= 0.4127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7323 YY= -59.9601 ZZ= -66.7670 XY= -0.0274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4209 YY= 2.1930 ZZ= -4.6139 XY= -0.0274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0781 YYY= 10.5199 ZZZ= -0.0000 XYY= -0.0586 XXY= 4.3974 XXZ= -0.0000 XZZ= -3.7648 YZZ= -5.3311 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9805 YYYY= -1286.7558 ZZZZ= -264.3619 XXXY= -156.1715 XXXZ= -0.0000 YYYX= -141.5926 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -315.7533 XXZZ= -155.4254 YYZZ= -292.8553 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -55.8925 N-N= 5.174001894888D+02 E-N=-1.937259813454D+03 KE= 3.877787775837D+02 Symmetry A' KE= 3.380161638646D+02 Symmetry A" KE= 4.976261371914D+01 Exact polarizability: 122.117 8.189 142.690 -0.000 -0.000 87.636 Approx polarizability: 196.383 1.996 205.040 -0.000 0.000 131.047 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.3771 -3.8004 -0.0011 0.0004 0.0009 5.7596 Low frequencies --- 47.8582 127.3430 226.8606 Diagonal vibrational polarizability: 0.9982390 1.5109411 6.3522203 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 -- 47.8472 127.3427 226.8606 Red. masses -- 3.1546 3.0305 2.6329 Frc consts -- 0.0043 0.0290 0.0798 IR Inten -- 0.0139 0.5621 0.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 0.04 -0.02 -0.00 2 6 0.00 -0.00 -0.03 0.00 -0.00 -0.17 0.12 -0.04 0.00 3 6 0.00 0.00 -0.18 0.00 0.00 -0.11 0.11 0.06 0.00 4 6 0.00 0.00 -0.16 -0.00 0.00 0.10 -0.01 0.12 0.00 5 6 -0.00 0.00 0.03 -0.00 0.00 0.21 -0.09 0.06 -0.00 6 6 -0.00 -0.00 0.18 -0.00 -0.00 0.04 -0.07 -0.05 -0.00 7 6 0.00 -0.00 0.15 0.00 -0.00 -0.15 0.06 -0.09 0.00 8 1 0.00 -0.00 0.27 0.00 -0.00 -0.24 0.07 -0.15 0.00 9 1 -0.00 -0.00 0.33 -0.00 -0.00 0.09 -0.14 -0.11 -0.00 10 1 -0.00 0.00 0.05 -0.00 0.00 0.40 -0.16 0.08 -0.00 11 1 0.00 0.00 -0.28 -0.00 0.00 0.19 -0.02 0.21 0.00 12 1 0.00 0.00 -0.31 0.00 0.00 -0.16 0.17 0.11 0.00 13 6 0.11 -0.09 0.09 -0.08 -0.16 0.01 -0.07 -0.12 0.02 14 1 0.09 -0.08 0.12 -0.02 -0.18 0.20 -0.29 -0.04 0.01 15 1 0.21 -0.14 0.02 -0.19 -0.32 -0.03 0.08 -0.04 -0.00 16 1 0.11 -0.12 0.19 -0.08 -0.10 -0.09 -0.07 -0.35 0.08 17 6 -0.11 0.09 0.09 0.08 0.16 0.01 -0.07 -0.12 -0.02 18 1 -0.21 0.14 0.02 0.19 0.32 -0.03 0.08 -0.04 0.00 19 1 -0.09 0.08 0.12 0.02 0.18 0.20 -0.29 -0.04 -0.01 20 1 -0.11 0.12 0.19 0.08 0.10 -0.09 -0.07 -0.35 -0.08 21 6 -0.00 0.00 -0.16 -0.00 0.00 0.06 0.02 0.19 -0.00 22 1 -0.09 -0.01 -0.20 0.06 0.09 0.04 0.09 0.25 0.00 23 1 0.09 0.01 -0.20 -0.06 -0.09 0.04 0.09 0.25 -0.00 24 1 -0.00 0.00 -0.20 -0.00 0.00 0.19 -0.13 0.24 -0.00 4 5 6 A" A' A" Frequencies -- 228.0839 270.1631 315.8237 Red. masses -- 1.0561 1.1047 1.7207 Frc consts -- 0.0324 0.0475 0.1011 IR Inten -- 0.0001 0.0305 0.1291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 2 6 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.03 3 6 -0.00 -0.00 0.03 -0.02 -0.02 0.00 -0.00 0.00 0.11 4 6 0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 0.03 5 6 0.00 -0.00 -0.03 0.00 -0.02 -0.00 0.00 0.00 -0.09 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 7 6 -0.00 0.00 0.03 -0.02 0.00 0.00 -0.00 0.00 0.10 8 1 -0.00 0.00 0.06 -0.02 0.01 0.00 -0.00 0.00 0.14 9 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.03 10 1 0.00 -0.00 -0.07 0.01 -0.03 -0.00 0.00 0.00 -0.22 11 1 0.00 -0.00 -0.00 -0.01 -0.04 -0.00 0.00 -0.00 0.03 12 1 -0.00 -0.00 0.05 -0.04 -0.03 0.00 -0.00 0.00 0.16 13 6 0.01 -0.00 -0.00 0.03 0.04 -0.01 -0.07 -0.07 -0.03 14 1 0.31 -0.11 0.19 -0.27 0.14 -0.24 -0.11 -0.06 0.06 15 1 -0.30 -0.23 -0.00 0.37 0.28 -0.00 -0.12 -0.12 -0.04 16 1 0.00 0.32 -0.19 0.03 -0.28 0.22 -0.07 -0.11 -0.10 17 6 -0.01 0.00 -0.00 0.03 0.04 0.01 0.07 0.07 -0.03 18 1 0.30 0.23 -0.00 0.37 0.28 0.00 0.12 0.12 -0.04 19 1 -0.31 0.11 0.19 -0.27 0.14 0.24 0.11 0.06 0.06 20 1 -0.00 -0.32 -0.19 0.03 -0.28 -0.22 0.07 0.11 -0.10 21 6 -0.00 -0.00 -0.03 0.00 -0.02 -0.00 -0.00 -0.00 -0.09 22 1 -0.01 -0.16 0.05 -0.01 -0.03 -0.00 -0.08 0.39 -0.34 23 1 0.01 0.16 0.05 -0.01 -0.03 0.00 0.08 -0.39 -0.34 24 1 0.00 -0.00 -0.23 0.02 -0.03 0.00 -0.00 -0.00 0.36 7 8 9 A' A" A' Frequencies -- 316.4470 323.0777 347.0136 Red. masses -- 2.7981 1.3230 2.7022 Frc consts -- 0.1651 0.0814 0.1917 IR Inten -- 0.0456 0.0275 0.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.00 -0.00 0.03 0.00 0.03 0.00 2 6 0.08 -0.06 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.00 3 6 0.08 -0.06 0.00 0.00 0.00 -0.05 -0.07 -0.08 -0.00 4 6 0.01 -0.03 0.00 0.00 0.00 -0.04 -0.05 -0.11 0.00 5 6 -0.07 -0.08 -0.00 0.00 0.00 0.05 -0.03 -0.10 0.00 6 6 -0.05 -0.13 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.00 7 6 0.02 -0.14 0.00 0.00 0.00 -0.05 -0.08 -0.02 -0.00 8 1 0.03 -0.21 0.00 0.00 0.00 -0.10 -0.08 0.01 -0.00 9 1 -0.09 -0.16 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 10 1 -0.12 -0.07 -0.00 0.00 0.00 0.11 -0.01 -0.11 0.00 11 1 -0.00 0.05 0.00 0.00 0.00 -0.07 -0.04 -0.12 0.00 12 1 0.10 -0.04 0.00 0.00 0.00 -0.08 -0.11 -0.11 -0.00 13 6 -0.04 0.17 -0.11 0.06 0.08 0.01 0.13 0.01 0.06 14 1 0.03 0.14 -0.24 0.24 0.01 0.01 0.26 -0.04 0.12 15 1 -0.20 0.30 0.02 -0.06 0.03 0.03 0.14 -0.10 -0.01 16 1 -0.05 0.27 -0.27 0.06 0.27 -0.03 0.13 0.14 0.15 17 6 -0.04 0.17 0.11 -0.06 -0.08 0.01 0.13 0.01 -0.06 18 1 -0.20 0.30 -0.02 0.06 -0.03 0.03 0.14 -0.10 0.01 19 1 0.03 0.14 0.24 -0.24 -0.01 0.01 0.26 -0.04 -0.12 20 1 -0.05 0.27 0.27 -0.06 -0.27 -0.03 0.13 0.14 -0.15 21 6 0.03 0.06 -0.00 0.00 -0.00 0.04 0.01 0.25 -0.00 22 1 0.04 0.06 0.00 -0.01 0.40 -0.18 0.12 0.35 -0.00 23 1 0.04 0.06 -0.00 0.01 -0.40 -0.18 0.12 0.35 0.00 24 1 0.01 0.06 0.00 0.00 -0.00 0.52 -0.23 0.32 0.00 10 11 12 A" A" A' Frequencies -- 391.5444 415.6468 460.5841 Red. masses -- 2.3599 2.8549 2.8620 Frc consts -- 0.2132 0.2906 0.3577 IR Inten -- 0.0263 0.0013 0.3294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 -0.00 -0.00 -0.00 0.16 -0.06 -0.00 2 6 -0.00 -0.00 -0.07 0.00 -0.00 -0.01 -0.09 0.03 0.00 3 6 -0.00 0.00 0.07 0.00 0.00 -0.21 -0.12 -0.00 -0.00 4 6 -0.00 -0.00 0.03 0.00 0.00 0.20 -0.04 -0.05 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.01 0.02 -0.01 0.00 6 6 -0.00 -0.00 0.06 0.00 0.00 -0.20 0.00 0.07 -0.00 7 6 -0.00 0.00 0.05 0.00 0.00 0.21 -0.08 0.08 0.00 8 1 -0.00 0.00 0.11 0.00 -0.00 0.46 -0.09 0.16 0.00 9 1 0.00 0.00 0.11 0.00 -0.00 -0.44 0.06 0.11 -0.00 10 1 0.00 -0.00 -0.20 0.00 0.00 -0.02 0.08 -0.03 0.00 11 1 -0.00 -0.00 0.08 0.00 0.00 0.45 -0.03 -0.12 0.00 12 1 -0.00 0.00 0.16 0.00 0.00 -0.45 -0.18 -0.06 -0.00 13 6 0.13 -0.06 -0.08 0.01 0.01 -0.00 -0.03 -0.06 -0.12 14 1 0.18 -0.08 -0.05 0.03 0.00 0.00 -0.17 -0.01 -0.12 15 1 0.23 -0.14 -0.16 0.01 -0.00 -0.00 -0.18 0.04 -0.01 16 1 0.13 -0.02 0.08 0.01 0.02 -0.00 -0.04 -0.18 -0.37 17 6 -0.13 0.06 -0.08 -0.01 -0.01 -0.00 -0.03 -0.06 0.12 18 1 -0.23 0.14 -0.16 -0.01 0.00 -0.00 -0.18 0.04 0.01 19 1 -0.18 0.08 -0.05 -0.03 -0.00 0.00 -0.17 -0.01 0.12 20 1 -0.13 0.02 0.08 -0.01 -0.02 -0.00 -0.04 -0.18 0.37 21 6 0.00 0.00 0.17 -0.00 -0.00 0.01 0.23 0.05 -0.00 22 1 0.29 0.03 0.29 0.01 0.05 -0.01 0.30 0.12 -0.00 23 1 -0.29 -0.03 0.29 -0.01 -0.05 -0.01 0.30 0.12 0.00 24 1 -0.00 0.00 0.33 0.00 -0.00 0.08 0.08 0.09 -0.00 13 14 15 A' A" A' Frequencies -- 537.6328 554.9889 638.1603 Red. masses -- 2.8432 2.8349 6.3778 Frc consts -- 0.4842 0.5145 1.5303 IR Inten -- 0.3697 14.0175 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.21 -0.00 -0.00 -0.00 -0.06 -0.01 0.00 0.00 2 6 0.04 0.11 0.00 -0.00 -0.00 0.27 0.13 -0.05 -0.00 3 6 0.06 -0.04 0.00 -0.00 0.00 0.05 0.12 -0.30 0.00 4 6 0.04 -0.07 -0.00 -0.00 0.00 -0.12 -0.31 -0.15 -0.00 5 6 -0.05 -0.13 0.00 0.00 0.00 0.18 -0.13 0.05 0.00 6 6 -0.07 -0.03 -0.00 0.00 0.00 -0.13 -0.13 0.33 -0.00 7 6 -0.07 0.00 0.00 0.00 -0.00 0.06 0.28 0.15 0.00 8 1 -0.05 -0.11 -0.00 0.00 0.00 -0.23 0.30 -0.04 0.00 9 1 -0.00 0.03 -0.00 -0.00 -0.00 -0.51 -0.26 0.22 -0.00 10 1 -0.05 -0.13 0.00 0.00 0.00 0.20 0.27 -0.11 0.00 11 1 0.03 0.02 -0.00 -0.00 0.00 -0.50 -0.34 0.02 -0.00 12 1 -0.03 -0.11 -0.00 0.00 0.00 -0.26 0.25 -0.18 -0.00 13 6 -0.06 0.04 0.12 0.03 -0.07 -0.07 0.01 0.00 -0.01 14 1 -0.22 0.09 0.38 0.00 -0.06 0.05 0.02 -0.00 -0.01 15 1 -0.08 -0.12 0.04 0.04 -0.17 -0.13 0.01 -0.00 -0.01 16 1 -0.07 -0.15 0.04 0.03 -0.12 -0.05 0.01 0.01 -0.01 17 6 -0.06 0.04 -0.12 -0.03 0.07 -0.07 0.01 0.00 0.01 18 1 -0.08 -0.12 -0.04 -0.04 0.17 -0.13 0.01 -0.00 0.01 19 1 -0.22 0.09 -0.38 -0.00 0.06 0.05 0.02 -0.00 0.01 20 1 -0.07 -0.15 -0.04 -0.03 0.12 -0.05 0.01 0.01 0.01 21 6 0.14 -0.03 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 22 1 0.00 -0.17 0.01 0.10 0.00 0.06 -0.00 -0.02 -0.00 23 1 0.00 -0.17 -0.01 -0.10 -0.00 0.06 -0.00 -0.02 0.00 24 1 0.45 -0.12 0.00 -0.00 0.00 0.06 0.04 -0.02 0.00 16 17 18 A" A' A" Frequencies -- 713.0007 713.5226 777.5936 Red. masses -- 1.5812 4.9544 2.1016 Frc consts -- 0.4736 1.4861 0.7487 IR Inten -- 45.7467 0.3103 23.2100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.08 -0.07 -0.19 -0.00 0.00 0.00 0.24 3 6 0.00 -0.00 0.06 -0.20 0.00 0.00 0.00 0.00 -0.10 4 6 0.00 -0.00 -0.13 -0.21 0.01 -0.00 0.00 0.00 0.02 5 6 -0.00 -0.00 0.06 0.08 0.21 0.00 -0.00 -0.00 -0.14 6 6 -0.00 0.00 -0.13 0.16 -0.12 -0.00 -0.00 0.00 0.01 7 6 -0.00 0.00 0.06 0.16 -0.13 0.00 0.00 -0.00 -0.10 8 1 -0.00 -0.00 0.49 0.13 0.05 0.00 0.00 -0.00 -0.01 9 1 0.00 0.00 0.22 -0.06 -0.31 0.00 -0.00 0.00 0.56 10 1 -0.00 -0.00 0.60 0.09 0.21 0.00 -0.00 0.00 0.50 11 1 0.00 0.00 0.22 -0.17 -0.27 0.00 0.00 0.00 0.54 12 1 0.00 -0.00 0.49 -0.05 0.13 0.00 0.00 -0.00 -0.04 13 6 -0.00 -0.00 -0.00 -0.06 0.09 0.14 0.02 -0.02 -0.03 14 1 0.00 -0.00 -0.01 -0.09 0.10 0.19 -0.02 -0.01 0.05 15 1 0.01 0.01 0.00 -0.07 0.07 0.14 0.00 -0.08 -0.06 16 1 -0.00 0.02 0.01 -0.06 0.06 0.14 0.01 -0.07 -0.05 17 6 0.00 0.00 -0.00 -0.06 0.09 -0.14 -0.02 0.02 -0.03 18 1 -0.01 -0.01 0.00 -0.07 0.07 -0.14 -0.00 0.08 -0.06 19 1 -0.00 0.00 -0.01 -0.09 0.10 -0.19 0.02 0.01 0.05 20 1 0.00 -0.02 0.01 -0.06 0.06 -0.14 -0.01 0.07 -0.05 21 6 -0.00 -0.00 0.00 0.18 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.01 0.01 -0.01 0.18 -0.01 0.00 0.01 0.00 0.01 23 1 0.01 -0.01 -0.01 0.18 -0.01 -0.00 -0.01 -0.00 0.01 24 1 -0.00 -0.00 0.01 0.23 -0.01 -0.00 -0.00 0.00 0.01 19 20 21 A' A" A" Frequencies -- 840.0969 852.9331 918.8488 Red. masses -- 2.5581 1.2488 1.6975 Frc consts -- 1.0637 0.5352 0.8444 IR Inten -- 2.0561 0.0133 0.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 2 6 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 3 6 -0.07 -0.00 0.00 0.00 -0.00 0.08 0.00 -0.00 0.08 4 6 -0.09 -0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.01 5 6 0.02 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 6 6 0.06 -0.08 -0.00 -0.00 0.00 -0.07 0.00 0.00 -0.01 7 6 0.05 -0.05 -0.00 -0.00 0.00 -0.07 -0.00 0.00 0.08 8 1 0.05 -0.05 0.00 -0.00 0.00 0.50 -0.00 0.00 -0.43 9 1 -0.03 -0.15 0.00 0.00 0.00 0.48 0.00 -0.00 0.05 10 1 0.01 0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.46 11 1 -0.08 -0.13 -0.00 0.00 0.00 -0.50 0.00 0.00 0.02 12 1 -0.07 0.00 -0.00 0.00 -0.00 -0.49 0.00 -0.00 -0.40 13 6 0.07 -0.02 -0.14 0.00 0.00 -0.00 -0.04 0.08 0.06 14 1 -0.09 0.03 0.17 0.00 0.00 0.00 -0.06 0.08 0.23 15 1 0.06 -0.24 -0.25 -0.01 -0.00 0.00 0.02 -0.08 -0.05 16 1 0.07 -0.23 -0.20 0.00 -0.01 -0.01 -0.04 -0.00 0.15 17 6 0.07 -0.02 0.14 -0.00 -0.00 -0.00 0.04 -0.08 0.06 18 1 0.06 -0.24 0.25 0.01 0.00 0.00 -0.02 0.08 -0.05 19 1 -0.09 0.03 -0.17 -0.00 -0.00 0.00 0.06 -0.08 0.23 20 1 0.07 -0.23 0.20 -0.00 0.01 -0.01 0.04 0.00 0.15 21 6 -0.12 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 22 1 -0.31 -0.13 0.01 0.00 0.00 -0.00 0.28 0.00 0.07 23 1 -0.31 -0.13 -0.01 -0.00 -0.00 -0.00 -0.28 -0.00 0.07 24 1 0.24 -0.06 -0.00 -0.00 0.00 0.02 0.00 -0.00 0.09 22 23 24 A" A' A" Frequencies -- 931.9085 937.5403 963.7680 Red. masses -- 1.5196 1.7486 1.2010 Frc consts -- 0.7775 0.9056 0.6573 IR Inten -- 1.7499 0.4533 0.0895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.09 0.15 -0.04 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.06 0.01 0.01 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 -0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 5 6 0.00 -0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 0.01 6 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 7 6 -0.00 0.00 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.01 8 1 -0.00 0.00 -0.42 -0.00 0.01 -0.00 -0.00 0.00 0.06 9 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 10 1 0.00 -0.00 0.43 0.02 -0.00 0.00 -0.00 0.00 -0.04 11 1 0.00 0.00 -0.04 -0.01 -0.02 0.00 -0.00 0.00 0.08 12 1 0.00 0.00 -0.37 -0.02 -0.02 -0.00 0.00 -0.00 -0.02 13 6 0.03 -0.07 -0.03 0.06 0.04 0.08 0.06 -0.02 0.04 14 1 0.08 -0.09 -0.29 -0.21 0.13 0.16 -0.14 0.05 -0.09 15 1 -0.04 0.16 0.12 -0.22 0.10 0.21 -0.22 0.18 0.26 16 1 0.03 0.05 -0.13 0.04 -0.20 -0.32 0.04 -0.11 -0.36 17 6 -0.03 0.07 -0.03 0.06 0.04 -0.08 -0.06 0.02 0.04 18 1 0.04 -0.16 0.12 -0.22 0.10 -0.21 0.22 -0.18 0.26 19 1 -0.08 0.09 -0.29 -0.21 0.13 -0.16 0.14 -0.05 -0.09 20 1 -0.03 -0.05 -0.13 0.04 -0.20 0.32 -0.04 0.11 -0.36 21 6 0.00 0.00 0.05 -0.14 -0.06 0.00 0.00 -0.00 -0.08 22 1 -0.23 -0.00 -0.06 0.00 0.12 -0.02 0.37 -0.01 0.11 23 1 0.23 0.00 -0.06 0.00 0.12 0.02 -0.37 0.01 0.11 24 1 0.00 -0.00 -0.10 -0.48 0.04 -0.00 0.00 -0.00 0.16 25 26 27 A" A" A' Frequencies -- 978.6054 995.8731 1020.2467 Red. masses -- 1.3726 1.2896 5.8390 Frc consts -- 0.7745 0.7535 3.5810 IR Inten -- 0.0119 0.0634 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 2 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.00 3 6 0.00 0.00 -0.09 -0.00 0.00 -0.05 -0.27 0.29 0.00 4 6 -0.00 -0.00 0.09 -0.00 -0.00 0.09 0.04 0.00 -0.00 5 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.09 -0.12 -0.34 0.00 6 6 -0.00 0.00 -0.10 -0.00 -0.00 0.08 -0.04 0.03 -0.00 7 6 -0.00 0.00 0.09 0.00 -0.00 -0.03 0.38 0.05 0.00 8 1 -0.00 0.00 -0.46 0.00 -0.00 0.25 0.40 -0.07 -0.00 9 1 0.00 0.00 0.52 -0.00 -0.00 -0.48 -0.05 0.01 0.00 10 1 0.00 -0.00 -0.07 -0.00 -0.00 0.55 -0.10 -0.36 -0.00 11 1 0.00 -0.00 -0.46 -0.00 -0.00 -0.53 0.03 -0.04 0.00 12 1 0.00 0.00 0.50 -0.00 0.00 0.31 -0.36 0.23 -0.00 13 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 14 1 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.02 -0.03 -0.09 15 1 -0.02 0.02 0.03 -0.01 -0.00 0.00 -0.02 0.07 0.07 16 1 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.00 0.04 0.00 17 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 18 1 0.02 -0.02 0.03 0.01 0.00 0.00 -0.02 0.07 -0.07 19 1 0.02 -0.00 -0.02 0.01 -0.01 0.01 0.02 -0.03 0.09 20 1 -0.00 -0.00 -0.03 -0.00 0.01 -0.01 -0.00 0.04 -0.00 21 6 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.02 -0.00 22 1 0.05 0.00 0.02 0.03 -0.00 0.01 -0.06 -0.04 0.01 23 1 -0.05 -0.00 0.02 -0.03 0.00 0.01 -0.06 -0.04 -0.01 24 1 0.00 -0.00 0.01 -0.00 0.00 0.02 0.10 -0.02 0.00 28 29 30 A' A" A' Frequencies -- 1040.1573 1050.2528 1052.1638 Red. masses -- 1.4528 1.3969 2.5132 Frc consts -- 0.9261 0.9078 1.6393 IR Inten -- 0.7614 0.0119 9.2068 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.00 -0.00 0.00 0.07 -0.01 0.00 0.00 2 6 0.03 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.06 -0.00 3 6 -0.02 0.01 -0.00 0.00 0.00 0.01 -0.07 -0.03 0.00 4 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.22 -0.04 0.00 5 6 0.04 0.02 -0.00 -0.00 -0.00 -0.00 0.04 0.13 -0.00 6 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.18 0.11 -0.00 7 6 -0.05 -0.02 -0.00 -0.00 0.00 0.02 0.05 -0.07 0.00 8 1 -0.05 -0.10 0.00 -0.00 0.00 -0.08 0.09 -0.36 -0.00 9 1 0.01 0.05 -0.00 0.00 0.00 0.00 -0.49 -0.13 0.00 10 1 0.13 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.16 0.00 11 1 0.00 -0.11 -0.00 -0.00 0.00 -0.02 0.29 -0.40 -0.00 12 1 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.33 -0.25 -0.00 13 6 0.01 -0.05 0.06 0.08 0.06 -0.04 0.01 0.02 -0.01 14 1 0.05 -0.06 -0.24 -0.22 0.16 0.36 -0.03 0.03 0.09 15 1 -0.09 0.23 0.24 -0.09 -0.19 -0.11 0.01 -0.05 -0.05 16 1 0.01 0.10 -0.09 0.07 -0.31 -0.26 0.01 -0.05 -0.01 17 6 0.01 -0.05 -0.06 -0.08 -0.06 -0.04 0.01 0.02 0.01 18 1 -0.09 0.23 -0.24 0.09 0.19 -0.11 0.01 -0.05 0.05 19 1 0.05 -0.06 0.24 0.22 -0.16 0.36 -0.03 0.03 -0.09 20 1 0.01 0.10 0.09 -0.07 0.31 -0.26 0.01 -0.05 0.01 21 6 -0.04 0.11 0.00 0.00 -0.00 0.06 0.01 0.00 0.00 22 1 -0.30 -0.21 0.05 -0.21 0.00 -0.05 0.01 0.01 0.00 23 1 -0.30 -0.21 -0.05 0.21 -0.00 -0.05 0.01 0.01 -0.00 24 1 0.49 -0.05 -0.00 -0.00 0.00 -0.07 -0.00 0.01 -0.00 31 32 33 A' A' A' Frequencies -- 1108.5458 1132.5495 1184.3229 Red. masses -- 1.6154 2.3493 1.1289 Frc consts -- 1.1696 1.7754 0.9329 IR Inten -- 4.9307 4.6561 0.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.03 0.05 -0.00 -0.00 -0.00 0.00 2 6 0.05 -0.04 0.00 0.12 0.26 -0.00 -0.00 -0.01 -0.00 3 6 -0.00 0.11 0.00 -0.02 0.01 0.00 -0.02 -0.02 -0.00 4 6 -0.06 -0.02 -0.00 -0.08 -0.06 0.00 -0.00 0.06 0.00 5 6 0.08 -0.04 0.00 0.04 0.06 0.00 0.06 -0.02 0.00 6 6 -0.04 0.08 -0.00 0.00 -0.10 -0.00 -0.04 -0.03 -0.00 7 6 -0.08 -0.09 0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 8 1 -0.04 -0.41 -0.00 0.06 -0.31 -0.00 -0.03 0.18 -0.00 9 1 0.12 0.22 0.00 -0.22 -0.28 0.00 -0.38 -0.31 0.00 10 1 0.56 -0.22 -0.00 0.08 0.04 0.00 0.59 -0.23 -0.00 11 1 -0.04 -0.23 0.00 -0.04 -0.37 -0.00 -0.07 0.52 -0.00 12 1 0.27 0.35 -0.00 -0.25 -0.16 -0.00 -0.16 -0.14 0.00 13 6 -0.02 0.02 -0.02 -0.04 -0.05 0.01 0.00 0.00 -0.00 14 1 -0.00 0.02 0.10 0.14 -0.11 -0.24 0.00 0.00 0.01 15 1 0.05 -0.08 -0.10 0.07 0.09 0.04 0.00 -0.01 -0.01 16 1 -0.01 -0.01 0.09 -0.03 0.14 0.07 -0.00 -0.00 0.00 17 6 -0.02 0.02 0.02 -0.04 -0.05 -0.01 0.00 0.00 0.00 18 1 0.05 -0.08 0.10 0.07 0.09 -0.04 0.00 -0.01 0.01 19 1 -0.00 0.02 -0.10 0.14 -0.11 0.24 0.00 0.00 -0.01 20 1 -0.01 -0.01 -0.09 -0.03 0.14 -0.07 -0.00 -0.00 -0.00 21 6 -0.00 -0.02 -0.00 -0.00 -0.07 0.00 -0.00 0.00 0.00 22 1 0.04 0.03 -0.01 0.11 0.11 -0.03 -0.00 -0.00 0.00 23 1 0.04 0.03 0.01 0.11 0.11 0.03 -0.00 -0.00 -0.00 24 1 -0.12 0.02 -0.00 -0.33 0.03 -0.00 0.02 -0.00 0.00 34 35 36 A' A" A' Frequencies -- 1215.7191 1221.5669 1223.9809 Red. masses -- 1.1518 2.6944 2.4869 Frc consts -- 1.0030 2.3689 2.1951 IR Inten -- 0.2908 3.4003 1.0144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.00 0.33 0.26 -0.15 0.00 2 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.05 0.08 -0.02 -0.00 3 6 0.05 0.04 0.00 -0.00 0.00 0.01 -0.04 -0.03 0.00 4 6 0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 5 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 6 -0.00 0.06 -0.00 0.00 -0.00 0.01 -0.02 0.07 0.00 8 1 -0.06 0.48 0.00 0.00 -0.00 -0.06 -0.05 0.30 -0.00 9 1 -0.39 -0.32 -0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.00 10 1 0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.18 0.07 -0.00 11 1 0.07 -0.46 0.00 -0.00 0.00 -0.00 0.02 -0.12 0.00 12 1 0.40 0.34 -0.00 -0.00 -0.00 -0.04 -0.12 -0.10 -0.00 13 6 0.01 -0.01 0.00 -0.03 -0.00 -0.10 -0.09 0.07 -0.03 14 1 -0.03 0.01 -0.01 0.14 -0.07 0.05 0.16 -0.03 0.21 15 1 -0.02 0.01 0.02 0.15 -0.16 -0.25 0.19 -0.12 -0.22 16 1 0.01 0.00 -0.02 -0.01 -0.05 0.15 -0.07 0.05 0.37 17 6 0.01 -0.01 -0.00 0.03 0.00 -0.10 -0.09 0.07 0.03 18 1 -0.02 0.01 -0.02 -0.15 0.16 -0.25 0.19 -0.12 0.22 19 1 -0.03 0.01 0.01 -0.14 0.07 0.05 0.16 -0.03 -0.21 20 1 0.01 0.00 0.02 0.01 0.05 0.15 -0.07 0.05 -0.37 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.14 -0.07 0.03 -0.00 22 1 0.01 0.01 -0.00 0.44 -0.07 0.13 -0.16 -0.09 0.02 23 1 0.01 0.01 0.00 -0.44 0.07 0.13 -0.16 -0.09 -0.02 24 1 0.03 -0.01 0.00 -0.00 -0.00 0.29 0.03 -0.01 0.00 37 38 39 A' A' A' Frequencies -- 1282.3554 1319.8800 1363.9591 Red. masses -- 2.9814 5.3397 1.3944 Frc consts -- 2.8886 5.4807 1.5285 IR Inten -- 16.0378 1.1519 0.1288 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.28 0.00 -0.14 0.07 -0.00 -0.03 0.01 -0.00 2 6 -0.06 -0.16 -0.00 0.33 -0.16 0.00 0.07 -0.02 -0.00 3 6 -0.03 -0.03 -0.00 -0.18 -0.12 -0.00 0.06 0.08 0.00 4 6 0.05 0.02 0.00 -0.04 0.23 -0.00 -0.01 -0.02 0.00 5 6 -0.01 -0.01 0.00 0.19 -0.07 0.00 -0.09 0.03 -0.00 6 6 -0.02 0.06 0.00 -0.19 -0.12 -0.00 0.00 0.02 -0.00 7 6 0.00 -0.04 0.00 -0.07 0.19 -0.00 -0.01 -0.10 0.00 8 1 -0.04 0.23 -0.00 -0.07 0.17 -0.00 -0.10 0.58 0.00 9 1 0.08 0.14 -0.00 0.34 0.33 0.00 0.19 0.18 0.00 10 1 -0.01 -0.00 0.00 -0.21 0.09 -0.00 0.27 -0.11 0.00 11 1 0.03 0.18 0.00 0.06 -0.41 0.00 0.02 -0.28 -0.00 12 1 0.09 0.07 0.00 -0.11 -0.05 0.00 -0.45 -0.34 -0.00 13 6 -0.06 -0.08 0.00 0.04 -0.00 0.01 0.00 0.01 0.01 14 1 0.14 -0.13 -0.21 -0.09 0.04 -0.04 0.04 -0.01 -0.05 15 1 0.17 0.19 0.06 -0.07 -0.02 0.03 0.02 -0.04 -0.03 16 1 -0.04 0.28 0.08 0.03 -0.02 -0.12 -0.00 -0.05 -0.06 17 6 -0.06 -0.08 -0.00 0.04 -0.00 -0.01 0.00 0.01 -0.01 18 1 0.17 0.19 -0.06 -0.07 -0.02 -0.03 0.02 -0.04 0.03 19 1 0.14 -0.13 0.21 -0.09 0.04 0.04 0.04 -0.01 0.05 20 1 -0.04 0.28 -0.08 0.03 -0.02 0.12 -0.00 -0.05 0.06 21 6 -0.04 -0.10 -0.00 0.02 -0.04 0.00 -0.02 -0.01 -0.00 22 1 0.07 0.20 -0.10 0.11 0.08 -0.02 0.10 0.06 0.02 23 1 0.07 0.20 0.10 0.11 0.08 0.02 0.10 0.06 -0.02 24 1 -0.33 0.00 0.00 -0.02 -0.02 -0.00 0.12 -0.05 -0.00 40 41 42 A" A' A' Frequencies -- 1400.3157 1402.5769 1432.2634 Red. masses -- 1.2031 1.2266 1.2160 Frc consts -- 1.3900 1.4217 1.4696 IR Inten -- 7.6187 9.6651 3.5942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 5 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 -0.01 0.02 -0.12 0.00 0.00 -0.03 0.00 9 1 -0.00 -0.00 -0.00 -0.06 -0.05 -0.00 0.00 -0.01 -0.00 10 1 -0.00 0.00 -0.00 -0.08 0.03 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.01 0.08 0.00 -0.01 0.01 0.00 12 1 0.00 0.00 -0.02 0.10 0.09 0.00 -0.04 -0.03 0.00 13 6 0.03 -0.04 -0.08 -0.02 0.03 0.04 0.02 -0.04 -0.06 14 1 -0.17 0.04 0.37 0.13 -0.03 -0.19 -0.14 0.02 0.30 15 1 -0.19 0.30 0.21 0.13 -0.15 -0.12 -0.14 0.25 0.17 16 1 0.03 0.19 0.34 -0.02 -0.12 -0.19 0.03 0.16 0.27 17 6 -0.03 0.04 -0.08 -0.02 0.03 -0.04 0.02 -0.04 0.06 18 1 0.19 -0.30 0.21 0.13 -0.15 0.12 -0.14 0.25 -0.17 19 1 0.17 -0.04 0.37 0.13 -0.03 0.19 -0.14 0.02 -0.30 20 1 -0.03 -0.19 0.34 -0.02 -0.12 0.19 0.03 0.16 -0.27 21 6 -0.00 -0.00 -0.00 -0.11 -0.00 0.00 -0.08 -0.01 0.00 22 1 -0.00 -0.01 0.00 0.40 0.11 0.17 0.29 0.09 0.12 23 1 0.00 0.01 0.00 0.40 0.11 -0.17 0.29 0.09 -0.12 24 1 0.00 -0.00 0.02 0.43 -0.15 -0.00 0.32 -0.12 -0.00 43 44 45 A' A" A" Frequencies -- 1478.4633 1483.4803 1488.1937 Red. masses -- 1.9833 1.0485 1.0448 Frc consts -- 2.5542 1.3596 1.3634 IR Inten -- 6.5567 0.0066 0.0906 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.13 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.04 0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.10 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.05 -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.08 0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.12 -0.16 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 9 1 0.36 0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.54 -0.21 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.13 -0.41 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.15 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 13 6 -0.02 -0.01 0.00 -0.03 0.01 -0.01 -0.02 -0.03 0.01 14 1 0.02 -0.02 0.07 0.35 -0.13 0.24 -0.15 0.03 0.21 15 1 0.14 0.06 -0.02 0.16 0.29 0.08 0.41 0.13 -0.08 16 1 -0.01 0.05 -0.09 -0.03 -0.25 -0.13 -0.01 0.32 -0.33 17 6 -0.02 -0.01 -0.00 0.03 -0.01 -0.01 0.02 0.03 0.01 18 1 0.14 0.06 0.02 -0.16 -0.29 0.08 -0.41 -0.13 -0.08 19 1 0.02 -0.02 -0.07 -0.35 0.13 0.24 0.15 -0.03 0.21 20 1 -0.01 0.05 0.09 0.03 0.25 -0.13 0.01 -0.32 -0.33 21 6 -0.01 0.02 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.01 22 1 0.07 -0.13 0.12 0.12 0.20 -0.03 -0.06 -0.09 0.01 23 1 0.07 -0.13 -0.12 -0.12 -0.20 -0.03 0.06 0.09 0.01 24 1 -0.05 0.03 0.00 -0.00 0.00 -0.34 0.00 -0.00 0.16 46 47 48 A' A' A" Frequencies -- 1492.5010 1504.6822 1508.8867 Red. masses -- 1.0882 1.0759 1.0496 Frc consts -- 1.4282 1.4352 1.4080 IR Inten -- 1.5192 7.8597 7.5524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.03 2 6 -0.03 0.02 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.03 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 4 6 0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 6 6 -0.02 -0.03 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 7 6 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 8 1 0.03 -0.03 0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.01 9 1 0.09 0.06 -0.00 -0.07 -0.05 0.00 -0.00 0.00 0.00 10 1 0.10 -0.03 0.00 -0.06 0.01 -0.00 -0.00 0.00 0.00 11 1 0.02 -0.03 0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 12 1 0.08 0.04 0.00 -0.03 -0.02 -0.00 -0.00 0.00 0.01 13 6 0.01 0.02 -0.01 -0.03 0.00 -0.02 -0.01 0.01 -0.00 14 1 0.18 -0.05 -0.11 0.38 -0.14 0.27 0.23 -0.07 0.07 15 1 -0.27 -0.04 0.07 0.15 0.33 0.10 -0.02 0.13 0.07 16 1 0.01 -0.27 0.21 -0.03 -0.29 -0.15 -0.01 -0.23 -0.00 17 6 0.01 0.02 0.01 -0.03 0.00 0.02 0.01 -0.01 -0.00 18 1 -0.27 -0.04 -0.07 0.15 0.33 -0.10 0.02 -0.13 0.07 19 1 0.18 -0.05 0.11 0.38 -0.14 -0.27 -0.23 0.07 0.07 20 1 0.01 -0.27 -0.21 -0.03 -0.29 0.15 0.01 0.23 -0.00 21 6 0.00 -0.04 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.04 22 1 -0.14 0.34 -0.26 -0.00 -0.04 0.01 -0.24 -0.35 0.05 23 1 -0.14 0.34 0.26 -0.00 -0.04 -0.01 0.24 0.35 0.05 24 1 0.25 -0.10 -0.00 -0.05 0.02 0.00 -0.00 0.00 0.60 49 50 51 A' A' A' Frequencies -- 1521.4737 1534.3040 1618.3736 Red. masses -- 1.0705 1.9882 5.0847 Frc consts -- 1.4601 2.7577 7.8464 IR Inten -- 7.7679 18.8072 1.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.00 0.02 0.03 0.00 0.03 -0.01 0.00 2 6 -0.01 -0.00 0.00 -0.05 -0.11 0.00 -0.24 0.11 -0.00 3 6 0.02 0.01 0.00 0.11 0.03 -0.00 0.18 0.02 0.00 4 6 -0.01 0.01 -0.00 -0.06 0.13 0.00 -0.16 0.13 0.00 5 6 0.00 -0.01 -0.00 -0.03 -0.09 0.00 0.34 -0.13 -0.00 6 6 0.01 0.00 0.00 0.12 0.06 0.00 -0.22 0.02 -0.00 7 6 -0.01 0.02 -0.00 -0.06 0.09 -0.00 0.13 -0.17 0.00 8 1 0.01 -0.10 -0.00 0.01 -0.44 -0.00 0.06 0.37 0.00 9 1 -0.04 -0.04 0.00 -0.30 -0.30 -0.00 0.04 0.26 0.00 10 1 -0.01 -0.01 0.00 -0.06 -0.10 0.00 -0.48 0.19 0.00 11 1 -0.00 -0.06 -0.00 0.01 -0.44 0.00 -0.13 -0.19 -0.00 12 1 -0.04 -0.05 0.00 -0.31 -0.34 0.00 -0.15 -0.26 -0.00 13 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 14 1 -0.13 0.04 0.15 -0.01 0.01 -0.12 -0.01 0.00 -0.02 15 1 0.28 0.06 -0.07 -0.13 -0.09 0.01 -0.02 -0.02 -0.00 16 1 -0.01 0.22 -0.23 0.01 -0.03 0.12 -0.00 0.02 0.04 17 6 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 18 1 0.28 0.06 0.07 -0.13 -0.09 -0.01 -0.02 -0.02 0.00 19 1 -0.13 0.04 -0.15 -0.01 0.01 0.12 -0.01 0.00 0.02 20 1 -0.01 0.22 0.23 0.01 -0.03 -0.12 -0.00 0.02 -0.04 21 6 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 22 1 -0.16 0.33 -0.27 0.02 -0.02 0.02 -0.00 -0.02 0.02 23 1 -0.16 0.33 0.27 0.02 -0.02 -0.02 -0.00 -0.02 -0.02 24 1 0.28 -0.10 0.00 -0.03 0.01 0.00 0.02 0.00 -0.00 52 53 54 A' A" A' Frequencies -- 1640.8869 3019.8800 3020.7840 Red. masses -- 5.2965 1.0353 1.0347 Frc consts -- 8.4022 5.5627 5.5631 IR Inten -- 8.8005 28.9763 26.1663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.18 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.18 -0.25 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.04 0.28 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.07 -0.13 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.17 0.22 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.03 -0.28 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.12 0.36 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 9 1 -0.31 -0.17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.02 -0.16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.14 -0.34 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.37 0.20 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.02 0.02 14 1 -0.01 0.00 0.04 0.16 0.46 -0.01 -0.11 -0.31 0.00 15 1 0.01 0.02 0.00 0.13 -0.19 0.32 -0.09 0.13 -0.23 16 1 0.00 0.01 -0.01 -0.33 -0.00 0.00 0.23 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.02 -0.02 18 1 0.01 0.02 -0.00 -0.13 0.19 0.32 -0.09 0.13 0.23 19 1 -0.01 0.00 -0.04 -0.16 -0.46 -0.01 -0.11 -0.31 -0.00 20 1 0.00 0.01 0.01 0.33 0.00 0.00 0.23 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.15 -0.18 -0.34 23 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.15 -0.18 0.34 24 1 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.11 0.40 0.00 55 56 57 A' A" A' Frequencies -- 3028.3700 3079.2634 3080.0234 Red. masses -- 1.0360 1.1012 1.1016 Frc consts -- 5.5978 6.1521 6.1572 IR Inten -- 26.5590 5.8349 4.7925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 13 6 0.00 -0.02 -0.02 -0.02 -0.05 0.03 0.01 0.04 -0.02 14 1 0.12 0.32 -0.00 0.16 0.47 0.00 -0.13 -0.35 -0.00 15 1 0.10 -0.13 0.23 -0.15 0.19 -0.36 0.12 -0.16 0.29 16 1 -0.24 0.00 0.00 0.23 -0.02 0.00 -0.14 0.01 -0.00 17 6 0.00 -0.02 0.02 0.02 0.05 0.03 0.01 0.04 0.02 18 1 0.10 -0.13 -0.23 0.15 -0.19 -0.36 0.12 -0.16 -0.29 19 1 0.12 0.32 0.00 -0.16 -0.47 0.00 -0.13 -0.35 0.00 20 1 -0.24 0.00 -0.00 -0.23 0.02 0.00 -0.14 0.01 0.00 21 6 -0.03 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.06 0.00 22 1 0.15 -0.18 -0.34 -0.04 0.05 0.09 -0.10 0.10 0.21 23 1 0.15 -0.18 0.34 0.04 -0.05 0.09 -0.10 0.10 -0.21 24 1 0.10 0.36 -0.00 -0.00 -0.00 -0.00 0.15 0.52 0.00 58 59 60 A' A" A" Frequencies -- 3087.8393 3088.0199 3093.6306 Red. masses -- 1.1007 1.1023 1.1015 Frc consts -- 6.1836 6.1931 6.2112 IR Inten -- 86.5518 20.9444 16.8882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.01 -0.04 0.02 0.02 0.01 0.00 -0.06 0.01 -0.02 14 1 0.11 0.31 0.01 -0.03 -0.09 0.00 0.01 0.05 -0.01 15 1 -0.10 0.13 -0.25 -0.01 0.02 -0.04 0.12 -0.18 0.33 16 1 0.09 -0.01 0.00 -0.20 0.00 0.00 0.55 -0.00 -0.02 17 6 -0.01 -0.04 -0.02 -0.02 -0.01 0.00 0.06 -0.01 -0.02 18 1 -0.10 0.13 0.25 0.01 -0.02 -0.04 -0.12 0.18 0.33 19 1 0.11 0.31 -0.01 0.03 0.09 0.00 -0.01 -0.05 -0.01 20 1 0.09 -0.01 -0.00 0.20 -0.00 0.00 -0.55 0.00 -0.02 21 6 0.00 -0.07 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.03 22 1 -0.12 0.12 0.25 -0.26 0.30 0.53 -0.08 0.09 0.16 23 1 -0.12 0.12 -0.25 0.26 -0.30 0.53 0.08 -0.09 0.16 24 1 0.18 0.60 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 61 62 63 A' A' A' Frequencies -- 3096.2148 3155.6203 3162.9647 Red. masses -- 1.1007 1.0849 1.0878 Frc consts -- 6.2169 6.3651 6.4118 IR Inten -- 42.6350 2.5982 3.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.03 -0.00 4 6 -0.00 0.00 0.00 -0.05 -0.01 -0.00 0.04 0.00 0.00 5 6 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 0.02 -0.00 6 6 -0.00 -0.00 -0.00 0.02 -0.03 0.00 0.04 -0.05 -0.00 7 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 8 1 -0.00 -0.00 0.00 0.10 0.01 0.00 0.17 0.02 -0.00 9 1 0.00 -0.00 0.00 -0.28 0.34 -0.00 -0.45 0.55 -0.00 10 1 0.00 0.00 0.00 -0.18 -0.45 0.00 -0.08 -0.22 -0.00 11 1 0.01 0.00 -0.00 0.62 0.09 0.00 -0.42 -0.06 -0.00 12 1 -0.05 0.06 0.00 -0.26 0.30 0.00 0.30 -0.36 -0.00 13 6 -0.06 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.03 0.12 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.10 -0.16 0.29 -0.00 0.00 -0.01 0.00 -0.00 0.01 16 1 0.60 -0.00 -0.02 -0.02 0.00 0.00 0.03 -0.00 -0.00 17 6 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.10 -0.16 -0.29 -0.00 0.00 0.01 0.00 -0.00 -0.01 19 1 0.03 0.12 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.60 -0.00 0.02 -0.02 0.00 -0.00 0.03 -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 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 23 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 24 1 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 64 65 66 A' A' A' Frequencies -- 3173.6332 3183.4749 3197.6808 Red. masses -- 1.0916 1.0958 1.0915 Frc consts -- 6.4775 6.5434 6.5754 IR Inten -- 27.4537 20.8594 8.2038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.04 -0.05 0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 4 6 0.03 0.01 0.00 -0.05 -0.01 -0.00 0.01 0.00 -0.00 5 6 -0.02 -0.04 -0.00 -0.02 -0.06 0.00 0.01 0.01 0.00 6 6 0.02 -0.02 -0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 7 6 -0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.08 -0.01 0.00 8 1 0.12 0.01 -0.00 0.23 0.03 0.00 0.93 0.13 -0.00 9 1 -0.23 0.28 -0.00 -0.17 0.20 -0.00 0.18 -0.22 -0.00 10 1 0.17 0.43 -0.00 0.25 0.64 -0.00 -0.05 -0.12 -0.00 11 1 -0.36 -0.06 0.00 0.53 0.07 -0.00 -0.07 -0.01 0.00 12 1 -0.45 0.54 -0.00 0.22 -0.27 -0.00 -0.02 0.03 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.03 0.00 0.00 0.01 -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 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 1 -0.03 0.00 -0.00 0.01 -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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 23 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 24 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 134.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 704.708859 1907.665368 2213.815599 X 0.349207 0.937046 0.000000 Y 0.937046 -0.349207 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12291 0.04540 0.03912 Rotational constants (GHZ): 2.56097 0.94605 0.81522 Zero-point vibrational energy 556349.7 (Joules/Mol) 132.97077 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.84 183.22 326.40 328.16 388.70 (Kelvin) 454.40 455.30 464.84 499.28 563.35 598.02 662.68 773.53 798.51 918.17 1025.85 1026.60 1118.78 1208.71 1227.18 1322.02 1340.81 1348.91 1386.65 1407.99 1432.84 1467.91 1496.55 1511.08 1513.83 1594.95 1629.49 1703.98 1749.15 1757.56 1761.04 1845.02 1899.01 1962.43 2014.74 2018.00 2060.71 2127.18 2134.40 2141.18 2147.38 2164.90 2170.95 2189.06 2207.52 2328.48 2360.87 4344.93 4346.23 4357.15 4430.37 4431.47 4442.71 4442.97 4451.04 4454.76 4540.23 4550.80 4566.15 4580.31 4600.75 Zero-point correction= 0.211902 (Hartree/Particle) Thermal correction to Energy= 0.221734 Thermal correction to Enthalpy= 0.222678 Thermal correction to Gibbs Free Energy= 0.177397 Sum of electronic and zero-point Energies= -389.404492 Sum of electronic and thermal Energies= -389.394661 Sum of electronic and thermal Enthalpies= -389.393717 Sum of electronic and thermal Free Energies= -389.438998 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.140 39.305 95.302 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.593 Rotational 0.889 2.981 29.477 Vibrational 137.362 33.343 25.232 Vibration 1 0.595 1.978 4.904 Vibration 2 0.611 1.926 2.986 Vibration 3 0.651 1.800 1.904 Vibration 4 0.651 1.798 1.894 Vibration 5 0.674 1.728 1.595 Vibration 6 0.703 1.643 1.332 Vibration 7 0.703 1.642 1.328 Vibration 8 0.708 1.629 1.294 Vibration 9 0.725 1.581 1.180 Vibration 10 0.759 1.488 0.994 Vibration 11 0.779 1.436 0.907 Vibration 12 0.818 1.337 0.764 Vibration 13 0.893 1.167 0.570 Vibration 14 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.253062D-81 -81.596773 -187.883514 Total V=0 0.743849D+16 15.871485 36.545445 Vib (Bot) 0.671291D-95 -95.173089 -219.144136 Vib (Bot) 1 0.432136D+01 0.635621 1.463571 Vib (Bot) 2 0.160197D+01 0.204655 0.471236 Vib (Bot) 3 0.869375D+00 -0.060793 -0.139980 Vib (Bot) 4 0.864255D+00 -0.063358 -0.145888 Vib (Bot) 5 0.715291D+00 -0.145517 -0.335066 Vib (Bot) 6 0.596691D+00 -0.224251 -0.516356 Vib (Bot) 7 0.595296D+00 -0.225267 -0.518696 Vib (Bot) 8 0.580774D+00 -0.235993 -0.543393 Vib (Bot) 9 0.532705D+00 -0.273513 -0.629788 Vib (Bot) 10 0.458012D+00 -0.339123 -0.780859 Vib (Bot) 11 0.423849D+00 -0.372789 -0.858378 Vib (Bot) 12 0.369109D+00 -0.432846 -0.996664 Vib (Bot) 13 0.295349D+00 -0.529665 -1.219599 Vib (Bot) 14 0.281411D+00 -0.550659 -1.267940 Vib (V=0) 0.197319D+03 2.295169 5.284822 Vib (V=0) 1 0.485019D+01 0.685759 1.579018 Vib (V=0) 2 0.217819D+01 0.338096 0.778494 Vib (V=0) 3 0.150290D+01 0.176931 0.407398 Vib (V=0) 4 0.149847D+01 0.175647 0.404443 Vib (V=0) 5 0.137272D+01 0.137582 0.316795 Vib (V=0) 6 0.127849D+01 0.106696 0.245676 Vib (V=0) 7 0.127742D+01 0.106333 0.244840 Vib (V=0) 8 0.126635D+01 0.102555 0.236142 Vib (V=0) 9 0.123060D+01 0.090116 0.207501 Vib (V=0) 10 0.117807D+01 0.071170 0.163875 Vib (V=0) 11 0.115548D+01 0.062761 0.144512 Vib (V=0) 12 0.112148D+01 0.049793 0.114652 Vib (V=0) 13 0.108072D+01 0.033711 0.077624 Vib (V=0) 14 0.107375D+01 0.030904 0.071160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.610441D+08 7.785643 17.927107 Rotational 0.617550D+06 5.790672 13.333516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003081 -0.000000000 0.000001176 2 6 0.000008114 -0.000000000 -0.000020864 3 6 -0.000007940 0.000000000 -0.000018030 4 6 -0.000008772 0.000000000 0.000019401 5 6 0.000024745 -0.000000000 -0.000000075 6 6 -0.000016525 0.000000000 -0.000024427 7 6 -0.000002034 0.000000000 0.000014672 8 1 -0.000008890 0.000000000 -0.000014237 9 1 -0.000000052 0.000000000 0.000000565 10 1 -0.000006418 0.000000000 -0.000000328 11 1 0.000000862 -0.000000000 -0.000003388 12 1 0.000000048 -0.000000000 0.000009391 13 6 -0.000013068 0.000025365 -0.000004253 14 1 -0.000000911 -0.000001147 0.000004500 15 1 0.000007504 0.000024405 -0.000008689 16 1 -0.000008857 -0.000004910 -0.000000252 17 6 -0.000013068 -0.000025365 -0.000004253 18 1 0.000007504 -0.000024405 -0.000008689 19 1 -0.000000911 0.000001147 0.000004500 20 1 -0.000008857 0.000004910 -0.000000252 21 6 0.000046572 -0.000000000 0.000020634 22 1 -0.000009084 0.000004600 0.000014558 23 1 -0.000009084 -0.000004600 0.000014558 24 1 0.000016042 -0.000000000 0.000003780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046572 RMS 0.000011987 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060590 RMS 0.000013687 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 --- 0.00204 0.00240 0.00336 0.00574 0.01564 Eigenvalues --- 0.01687 0.01745 0.02230 0.02311 0.02413 Eigenvalues --- 0.02608 0.02777 0.02901 0.04480 0.04502 Eigenvalues --- 0.04581 0.04590 0.04669 0.04675 0.04756 Eigenvalues --- 0.05086 0.05751 0.10922 0.11510 0.11741 Eigenvalues --- 0.11794 0.11942 0.12318 0.12403 0.12562 Eigenvalues --- 0.12908 0.13065 0.14007 0.14466 0.14480 Eigenvalues --- 0.15326 0.17736 0.17787 0.19044 0.19352 Eigenvalues --- 0.19587 0.24289 0.26008 0.26321 0.27311 Eigenvalues --- 0.30621 0.31136 0.32897 0.32985 0.33055 Eigenvalues --- 0.33209 0.33314 0.33369 0.34104 0.34125 Eigenvalues --- 0.34243 0.35278 0.35408 0.35658 0.35872 Eigenvalues --- 0.36927 0.40594 0.41731 0.45804 0.46116 Eigenvalues --- 0.50236 Angle between quadratic step and forces= 46.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024055 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90603 -0.00004 0.00000 -0.00011 -0.00011 2.90592 R2 2.91896 0.00003 0.00000 0.00009 0.00009 2.91905 R3 2.91896 0.00003 0.00000 0.00009 0.00009 2.91905 R4 2.90599 -0.00006 0.00000 -0.00018 -0.00018 2.90581 R5 2.64823 -0.00001 0.00000 -0.00005 -0.00005 2.64818 R6 2.63930 -0.00000 0.00000 0.00005 0.00005 2.63935 R7 2.62402 0.00001 0.00000 0.00005 0.00005 2.62407 R8 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04752 R9 2.63015 -0.00001 0.00000 -0.00005 -0.00005 2.63011 R10 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R11 2.62243 0.00002 0.00000 0.00006 0.00006 2.62249 R12 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R13 2.63402 -0.00002 0.00000 -0.00007 -0.00007 2.63395 R14 2.04850 -0.00000 0.00000 0.00000 0.00000 2.04850 R15 2.04351 0.00001 0.00000 0.00002 0.00002 2.04353 R16 2.06644 -0.00000 0.00000 -0.00001 -0.00001 2.06643 R17 2.06457 0.00001 0.00000 0.00003 0.00003 2.06460 R18 2.06239 -0.00001 0.00000 -0.00002 -0.00002 2.06237 R19 2.06457 0.00001 0.00000 0.00003 0.00003 2.06460 R20 2.06644 -0.00000 0.00000 -0.00001 -0.00001 2.06643 R21 2.06239 -0.00001 0.00000 -0.00002 -0.00002 2.06237 R22 2.06440 0.00001 0.00000 0.00002 0.00002 2.06442 R23 2.06440 0.00001 0.00000 0.00002 0.00002 2.06442 R24 2.06438 -0.00000 0.00000 -0.00001 -0.00001 2.06436 A1 1.91055 0.00001 0.00000 0.00010 0.00010 1.91065 A2 1.91055 0.00001 0.00000 0.00010 0.00010 1.91065 A3 1.96193 -0.00003 0.00000 -0.00018 -0.00018 1.96175 A4 1.90756 0.00000 0.00000 0.00005 0.00005 1.90762 A5 1.88622 0.00000 0.00000 -0.00004 -0.00004 1.88618 A6 1.88622 0.00000 0.00000 -0.00004 -0.00004 1.88618 A7 2.09253 0.00005 0.00000 0.00013 0.00013 2.09266 A8 2.14461 -0.00006 0.00000 -0.00013 -0.00013 2.14447 A9 2.04605 0.00001 0.00000 0.00001 0.00001 2.04605 A10 2.12295 -0.00001 0.00000 -0.00001 -0.00001 2.12294 A11 2.09135 0.00001 0.00000 0.00006 0.00006 2.09141 A12 2.06889 -0.00000 0.00000 -0.00005 -0.00005 2.06883 A13 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A14 2.08831 -0.00000 0.00000 -0.00004 -0.00004 2.08827 A15 2.09610 0.00000 0.00000 0.00004 0.00004 2.09615 A16 2.07752 0.00000 0.00000 0.00000 0.00000 2.07753 A17 2.10215 0.00000 0.00000 0.00005 0.00005 2.10220 A18 2.10351 -0.00001 0.00000 -0.00006 -0.00006 2.10345 A19 2.10207 -0.00000 0.00000 -0.00001 -0.00001 2.10206 A20 2.09625 0.00000 0.00000 -0.00002 -0.00002 2.09623 A21 2.08486 0.00000 0.00000 0.00003 0.00003 2.08489 A22 2.11901 0.00000 0.00000 0.00001 0.00001 2.11901 A23 2.09861 -0.00001 0.00000 -0.00004 -0.00004 2.09856 A24 2.06557 0.00001 0.00000 0.00004 0.00004 2.06561 A25 1.92510 -0.00001 0.00000 -0.00007 -0.00007 1.92503 A26 1.93550 0.00004 0.00000 0.00023 0.00023 1.93573 A27 1.95224 -0.00001 0.00000 -0.00010 -0.00010 1.95214 A28 1.88690 -0.00001 0.00000 -0.00005 -0.00005 1.88685 A29 1.88054 0.00000 0.00000 -0.00001 -0.00001 1.88053 A30 1.88125 -0.00001 0.00000 -0.00001 -0.00001 1.88123 A31 1.93550 0.00004 0.00000 0.00023 0.00023 1.93573 A32 1.92510 -0.00001 0.00000 -0.00007 -0.00007 1.92503 A33 1.95224 -0.00001 0.00000 -0.00010 -0.00010 1.95214 A34 1.88690 -0.00001 0.00000 -0.00005 -0.00005 1.88685 A35 1.88125 -0.00001 0.00000 -0.00001 -0.00001 1.88123 A36 1.88054 0.00000 0.00000 -0.00001 -0.00001 1.88053 A37 1.95293 0.00000 0.00000 0.00002 0.00002 1.95296 A38 1.95293 0.00000 0.00000 0.00002 0.00002 1.95296 A39 1.91219 -0.00002 0.00000 -0.00006 -0.00006 1.91213 A40 1.88963 -0.00001 0.00000 -0.00018 -0.00018 1.88946 A41 1.87651 0.00001 0.00000 0.00010 0.00010 1.87661 A42 1.87651 0.00001 0.00000 0.00010 0.00010 1.87661 D1 -1.04527 -0.00001 0.00000 -0.00009 -0.00009 -1.04536 D2 2.09632 -0.00001 0.00000 -0.00009 -0.00009 2.09623 D3 1.04527 0.00001 0.00000 0.00009 0.00009 1.04536 D4 -2.09632 0.00001 0.00000 0.00009 0.00009 -2.09623 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.13811 0.00001 0.00000 -0.00006 -0.00006 3.13805 D8 -1.05528 0.00002 0.00000 -0.00001 -0.00001 -1.05529 D9 1.04541 0.00002 0.00000 0.00006 0.00006 1.04548 D10 1.04573 -0.00001 0.00000 -0.00027 -0.00027 1.04546 D11 3.13553 -0.00001 0.00000 -0.00022 -0.00022 3.13530 D12 -1.04696 -0.00000 0.00000 -0.00015 -0.00015 -1.04711 D13 -1.00304 -0.00001 0.00000 -0.00024 -0.00024 -1.00328 D14 1.08676 -0.00001 0.00000 -0.00019 -0.00019 1.08657 D15 -3.09573 -0.00001 0.00000 -0.00012 -0.00012 -3.09585 D16 1.05528 -0.00002 0.00000 0.00001 0.00001 1.05529 D17 -3.13811 -0.00001 0.00000 0.00006 0.00006 -3.13805 D18 -1.04541 -0.00002 0.00000 -0.00006 -0.00006 -1.04548 D19 -3.13553 0.00001 0.00000 0.00022 0.00022 -3.13530 D20 -1.04573 0.00001 0.00000 0.00027 0.00027 -1.04546 D21 1.04696 0.00000 0.00000 0.00015 0.00015 1.04711 D22 -1.08676 0.00001 0.00000 0.00019 0.00019 -1.08657 D23 1.00304 0.00001 0.00000 0.00024 0.00024 1.00328 D24 3.09573 0.00001 0.00000 0.00012 0.00012 3.09585 D25 -1.06211 0.00001 0.00000 0.00010 0.00010 -1.06201 D26 1.06211 -0.00001 0.00000 -0.00010 -0.00010 1.06201 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.11072 0.00001 0.00000 0.00011 0.00011 3.11083 D29 -1.04824 -0.00000 0.00000 -0.00009 -0.00009 -1.04833 D30 1.03124 0.00000 0.00000 0.00001 0.00001 1.03125 D31 1.04824 0.00000 0.00000 0.00009 0.00009 1.04833 D32 -3.11072 -0.00001 0.00000 -0.00011 -0.00011 -3.11083 D33 -1.03124 -0.00000 0.00000 -0.00001 -0.00001 -1.03125 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-5.274367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5378 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5446 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5446 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5378 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4014 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3967 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3886 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0835 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R10 R(4,11) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3877 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3939 -DE/DX = 0.0 ! ! R14 R(6,9) 1.084 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0925 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0914 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0925 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0935 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0914 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0924 -DE/DX = 0.0 ! ! R23 R(21,23) 1.0924 -DE/DX = 0.0 ! ! R24 R(21,24) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.4667 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.4667 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.4105 -DE/DX = 0.0 ! ! A4 A(13,1,17) 109.2954 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.0723 -DE/DX = 0.0 ! ! A6 A(17,1,21) 108.0723 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8932 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.8769 -DE/DX = -0.0001 ! ! A9 A(3,2,7) 117.2299 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6361 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.8252 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.5386 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2506 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.6516 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0978 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0334 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.4443 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.5223 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4397 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1065 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.4538 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.4102 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2412 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.3485 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.3 -DE/DX = 0.0 ! ! A26 A(1,13,15) 110.8959 -DE/DX = 0.0 ! ! A27 A(1,13,16) 111.8548 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1114 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.7468 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.7876 -DE/DX = 0.0 ! ! A31 A(1,17,18) 110.8959 -DE/DX = 0.0 ! ! A32 A(1,17,19) 110.3 -DE/DX = 0.0 ! ! A33 A(1,17,20) 111.8548 -DE/DX = 0.0 ! ! A34 A(18,17,19) 108.1114 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.7876 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.7468 -DE/DX = 0.0 ! ! A37 A(1,21,22) 111.8948 -DE/DX = 0.0 ! ! A38 A(1,21,23) 111.8948 -DE/DX = 0.0 ! ! A39 A(1,21,24) 109.5605 -DE/DX = 0.0 ! ! A40 A(22,21,23) 108.268 -DE/DX = 0.0 ! ! A41 A(22,21,24) 107.5159 -DE/DX = 0.0 ! ! A42 A(23,21,24) 107.5159 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -59.8896 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 120.1104 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 59.8896 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -120.1104 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 179.8004 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -60.4631 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 59.8976 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) 59.9161 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) 179.6526 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) -59.9867 -DE/DX = 0.0 ! ! D13 D(21,1,13,14) -57.4698 -DE/DX = 0.0 ! ! D14 D(21,1,13,15) 62.2668 -DE/DX = 0.0 ! ! D15 D(21,1,13,16) -177.3725 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 60.4631 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) -179.8004 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -59.8976 -DE/DX = 0.0 ! ! D19 D(13,1,17,18) -179.6526 -DE/DX = 0.0 ! ! D20 D(13,1,17,19) -59.9161 -DE/DX = 0.0 ! ! D21 D(13,1,17,20) 59.9867 -DE/DX = 0.0 ! ! D22 D(21,1,17,18) -62.2668 -DE/DX = 0.0 ! ! D23 D(21,1,17,19) 57.4698 -DE/DX = 0.0 ! ! D24 D(21,1,17,20) 177.3725 -DE/DX = 0.0 ! ! D25 D(2,1,21,22) -60.8546 -DE/DX = 0.0 ! ! D26 D(2,1,21,23) 60.8546 -DE/DX = 0.0 ! ! D27 D(2,1,21,24) 180.0 -DE/DX = 0.0 ! ! D28 D(13,1,21,22) 178.231 -DE/DX = 0.0 ! ! D29 D(13,1,21,23) -60.0599 -DE/DX = 0.0 ! ! D30 D(13,1,21,24) 59.0855 -DE/DX = 0.0 ! ! D31 D(17,1,21,22) 60.0599 -DE/DX = 0.0 ! ! D32 D(17,1,21,23) -178.231 -DE/DX = 0.0 ! ! D33 D(17,1,21,24) -59.0855 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D35 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D36 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D37 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D38 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D39 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D40 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D41 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D42 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D43 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D44 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D45 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D47 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D48 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D49 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D52 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D53 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D54 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D56 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D57 D(9,6,7,8) 0.0 -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 0.162352D+00 0.412657D+00 0.137648D+01 x 0.238880D-02 0.607172D-02 0.202531D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.162334D+00 -0.412612D+00 -0.137633D+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 0.117481D+03 0.174089D+02 0.193700D+02 aniso 0.502272D+02 0.744290D+01 0.828134D+01 xx 0.119256D+03 0.176719D+02 0.196626D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.876361D+02 0.129863D+02 0.144492D+02 zx -0.151914D+00 -0.225113D-01 -0.250472D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.145551D+03 0.215684D+02 0.239981D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00093271 0.00000000 -0.00022881 6 0.04187656 0.00000000 -2.90594362 6 2.35697058 0.00000000 -4.19181681 6 2.47541036 0.00000000 -6.81315960 6 0.26552669 0.00000000 -8.23938851 6 -2.04716666 -0.00000000 -7.00302343 6 -2.15336714 -0.00000000 -4.37114839 1 -3.98947323 -0.00000000 -3.47411895 1 -3.78884358 -0.00000000 -8.08141702 1 0.35102940 0.00000000 -10.28511686 1 4.29957032 0.00000000 -7.74520667 1 4.10972909 0.00000000 -3.13341520 6 1.36522624 -2.38073112 0.99277289 1 1.35570646 -2.40334645 3.05906824 1 0.43051846 -4.09730033 0.32783132 1 3.33075536 -2.45291147 0.37235466 6 1.36522623 2.38073113 0.99277289 1 0.43051845 4.09730033 0.32783132 1 1.35570646 2.40334646 3.05906824 1 3.33075535 2.45291148 0.37235466 6 -2.70347996 -0.00000000 1.06795193 1 -3.76232289 1.67296850 0.48333190 1 -3.76232289 -1.67296851 0.48333190 1 -2.63122198 -0.00000000 3.13106450 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162352D+00 0.412657D+00 0.137648D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162352D+00 0.412657D+00 0.137648D+01 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 0.117481D+03 0.174089D+02 0.193700D+02 aniso 0.502272D+02 0.744290D+01 0.828134D+01 xx 0.119257D+03 0.176721D+02 0.196628D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.876361D+02 0.129863D+02 0.144492D+02 zx -0.235010D+00 -0.348248D-01 -0.387478D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.145550D+03 0.215683D+02 0.239979D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H14\BESSELMAN\04-Aug -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C10H14 tert-butyl benzene Cs\\0,1\C,-0.0004952973,-0.000 0000002,0.0001138079\C,-0.0004684534,-0.0000000002,1.5379187304\C,1.21 44818923,-0.0000000012,2.2363255816\C,1.2567405149,-0.0000000013,3.624 2524747\C,0.0763421663,-0.0000000003,4.3616920769\C,-1.1377234199,0.00 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ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 52 minutes 54.3 seconds. Elapsed time: 0 days 0 hours 53 minutes 5.5 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 12:20:12 2024.