Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199564/Gau-601208.inp" -scrdir="/scratch/webmo-1704971/199564/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 601209. 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 18-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ----------------- C14H10 anthracene ----------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 C 10 B12 9 A11 8 D10 0 C 13 B13 10 A12 9 D11 0 C 14 B14 13 A13 10 D12 0 C 9 B15 8 A14 5 D13 0 H 16 B16 9 A15 8 D14 0 H 15 B17 16 A16 9 D15 0 H 14 B18 15 A17 16 D16 0 H 13 B19 14 A18 15 D17 0 H 8 B20 5 A19 6 D18 0 H 3 B21 4 A20 5 D19 0 H 2 B22 1 A21 6 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 0. D9 180. D10 180. D11 0. D12 0. D13 180. D14 0. D15 180. D16 180. D17 180. D18 0. D19 180. D20 180. D21 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,23) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,22) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.4245 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.4245 estimate D2E/DX2 ! ! R14 R(8,21) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.4245 estimate D2E/DX2 ! ! R16 R(9,16) 1.4245 estimate D2E/DX2 ! ! R17 R(10,11) 1.4245 estimate D2E/DX2 ! ! R18 R(10,13) 1.4245 estimate D2E/DX2 ! ! R19 R(11,12) 1.09 estimate D2E/DX2 ! ! R20 R(13,14) 1.4245 estimate D2E/DX2 ! ! R21 R(13,20) 1.09 estimate D2E/DX2 ! ! R22 R(14,15) 1.4245 estimate D2E/DX2 ! ! R23 R(14,19) 1.09 estimate D2E/DX2 ! ! R24 R(15,16) 1.4245 estimate D2E/DX2 ! ! R25 R(15,18) 1.09 estimate D2E/DX2 ! ! R26 R(16,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,24) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,24) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,23) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,23) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,22) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,22) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,21) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,21) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,16) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,16) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(4,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(4,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(10,13,14) 120.0 estimate D2E/DX2 ! ! A32 A(10,13,20) 120.0 estimate D2E/DX2 ! ! A33 A(14,13,20) 120.0 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A35 A(13,14,19) 120.0 estimate D2E/DX2 ! ! A36 A(15,14,19) 120.0 estimate D2E/DX2 ! ! A37 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A38 A(14,15,18) 120.0 estimate D2E/DX2 ! ! A39 A(16,15,18) 120.0 estimate D2E/DX2 ! ! A40 A(9,16,15) 120.0 estimate D2E/DX2 ! ! A41 A(9,16,17) 120.0 estimate D2E/DX2 ! ! A42 A(15,16,17) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,23) 180.0 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(24,1,2,23) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(24,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(24,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,22) 180.0 estimate D2E/DX2 ! ! D11 D(23,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(23,2,3,22) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(22,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(22,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,11,10) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,11,10) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,21) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,21) 0.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 0.0 estimate D2E/DX2 ! ! D34 D(5,8,9,16) 180.0 estimate D2E/DX2 ! ! D35 D(21,8,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(21,8,9,16) 0.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 180.0 estimate D2E/DX2 ! ! D40 D(16,9,10,13) 0.0 estimate D2E/DX2 ! ! D41 D(8,9,16,15) 180.0 estimate D2E/DX2 ! ! D42 D(8,9,16,17) 0.0 estimate D2E/DX2 ! ! D43 D(10,9,16,15) 0.0 estimate D2E/DX2 ! ! D44 D(10,9,16,17) 180.0 estimate D2E/DX2 ! ! D45 D(9,10,11,4) 0.0 estimate D2E/DX2 ! ! D46 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D47 D(13,10,11,4) 180.0 estimate D2E/DX2 ! ! D48 D(13,10,11,12) 0.0 estimate D2E/DX2 ! ! D49 D(9,10,13,14) 0.0 estimate D2E/DX2 ! ! D50 D(9,10,13,20) 180.0 estimate D2E/DX2 ! ! D51 D(11,10,13,14) 180.0 estimate D2E/DX2 ! ! D52 D(11,10,13,20) 0.0 estimate D2E/DX2 ! ! D53 D(10,13,14,15) 0.0 estimate D2E/DX2 ! ! D54 D(10,13,14,19) 180.0 estimate D2E/DX2 ! ! D55 D(20,13,14,15) 180.0 estimate D2E/DX2 ! ! D56 D(20,13,14,19) 0.0 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D58 D(13,14,15,18) 180.0 estimate D2E/DX2 ! ! D59 D(19,14,15,16) 180.0 estimate D2E/DX2 ! ! D60 D(19,14,15,18) 0.0 estimate D2E/DX2 ! ! D61 D(14,15,16,9) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D63 D(18,15,16,9) 180.0 estimate D2E/DX2 ! ! D64 D(18,15,16,17) 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= 142 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.700960 0.000000 -0.712250 9 6 0 4.934613 0.000000 0.000000 10 6 0 4.934613 0.000000 1.424500 11 6 0 3.700960 0.000000 2.136750 12 1 0 3.700960 0.000000 3.226750 13 6 0 6.168266 0.000000 2.136750 14 6 0 7.401919 0.000000 1.424500 15 6 0 7.401919 0.000000 0.000000 16 6 0 6.168266 0.000000 -0.712250 17 1 0 6.168266 0.000000 -1.802250 18 1 0 8.345887 0.000000 -0.545000 19 1 0 8.345887 0.000000 1.969500 20 1 0 6.168266 0.000000 3.226750 21 1 0 3.700960 0.000000 -1.802250 22 1 0 1.233653 0.000000 3.226750 23 1 0 -0.943968 0.000000 1.969500 24 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.768873 4.273500 3.768873 2.467306 1.424500 9 C 4.934613 5.136108 4.273500 2.849000 2.467306 10 C 5.136108 4.934613 3.768873 2.467306 2.849000 11 C 4.273500 3.768873 2.467306 1.424500 2.467306 12 H 4.910093 4.116456 2.697351 2.184034 3.454536 13 C 6.527879 6.209252 4.934613 3.768873 4.273500 14 C 7.537745 7.401919 6.209252 4.934613 5.136108 15 C 7.401919 7.537745 6.527879 5.136108 4.934613 16 C 6.209252 6.527879 5.698000 4.273500 3.768873 17 H 6.426166 6.961280 6.313963 4.910093 4.116456 18 H 8.363663 8.575124 7.601030 6.199729 5.903790 19 H 8.575124 8.363663 7.114200 5.903790 6.199729 20 H 6.961280 6.426166 5.053563 4.116456 4.910093 21 H 4.116456 4.910093 4.647937 3.454536 2.184034 22 H 3.454536 2.184034 1.090000 2.184034 3.454536 23 H 2.184034 1.090000 2.184034 3.454536 3.939000 24 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.467306 2.697351 0.000000 9 C 3.768873 4.116456 1.424500 0.000000 10 C 4.273500 4.910093 2.467306 1.424500 0.000000 11 C 3.768873 4.647937 2.849000 2.467306 1.424500 12 H 4.647937 5.601646 3.939000 3.454536 2.184034 13 C 5.698000 6.313963 3.768873 2.467306 1.424500 14 C 6.527879 6.961280 4.273500 2.849000 2.467306 15 C 6.209252 6.426166 3.768873 2.467306 2.849000 16 C 4.934613 5.053563 2.467306 1.424500 2.467306 17 H 5.053563 4.934613 2.697351 2.184034 3.454536 18 H 7.114200 7.222503 4.647937 3.454536 3.939000 19 H 7.601030 8.050464 5.363500 3.939000 3.454536 20 H 6.313963 7.045654 4.647937 3.454536 2.184034 21 H 2.697351 2.467306 1.090000 2.184034 3.454536 22 H 3.939000 5.029000 4.647937 4.910093 4.116456 23 H 3.454536 4.355242 5.363500 6.199729 5.903790 24 H 2.184034 2.514500 4.647937 5.903790 6.199729 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 C 2.467306 2.697351 0.000000 14 C 3.768873 4.116456 1.424500 0.000000 15 C 4.273500 4.910093 2.467306 1.424500 0.000000 16 C 3.768873 4.647937 2.849000 2.467306 1.424500 17 H 4.647937 5.601646 3.939000 3.454536 2.184034 18 H 5.363500 5.983431 3.454536 2.184034 1.090000 19 H 4.647937 4.812071 2.184034 1.090000 2.184034 20 H 2.697351 2.467306 1.090000 2.184034 3.454536 21 H 3.939000 5.029000 4.647937 4.910093 4.116456 22 H 2.697351 2.467306 5.053563 6.426166 6.961280 23 H 4.647937 4.812071 7.114200 8.363663 8.575124 24 H 5.363500 5.983431 7.601030 8.575124 8.363663 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 2.184034 2.514500 0.000000 19 H 3.454536 4.355242 2.514500 0.000000 20 H 3.939000 5.029000 4.355242 2.514500 0.000000 21 H 2.697351 2.467306 4.812071 5.983431 5.601646 22 H 6.313963 7.045654 8.050464 7.222503 4.934613 23 H 7.601030 8.050464 9.624142 9.289855 7.222503 24 H 7.114200 7.222503 9.289855 9.624142 8.050464 21 22 23 24 21 H 0.000000 22 H 5.601646 0.000000 23 H 5.983431 2.514500 0.000000 24 H 4.812071 4.355242 2.514500 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.700960 0.712250 2 6 0 0.000000 3.700960 -0.712250 3 6 0 0.000000 2.467306 -1.424500 4 6 0 0.000000 1.233653 -0.712250 5 6 0 -0.000000 1.233653 0.712250 6 6 0 -0.000000 2.467306 1.424500 7 1 0 0.000000 2.467306 2.514500 8 6 0 0.000000 0.000000 1.424500 9 6 0 -0.000000 -1.233653 0.712250 10 6 0 -0.000000 -1.233653 -0.712250 11 6 0 0.000000 0.000000 -1.424500 12 1 0 -0.000000 0.000000 -2.514500 13 6 0 -0.000000 -2.467306 -1.424500 14 6 0 -0.000000 -3.700960 -0.712250 15 6 0 -0.000000 -3.700960 0.712250 16 6 0 -0.000000 -2.467306 1.424500 17 1 0 -0.000000 -2.467306 2.514500 18 1 0 0.000000 -4.644927 1.257250 19 1 0 0.000000 -4.644927 -1.257250 20 1 0 -0.000000 -2.467306 -2.514500 21 1 0 -0.000000 -0.000000 2.514500 22 1 0 0.000000 2.467306 -2.514500 23 1 0 0.000000 4.644927 -1.257250 24 1 0 0.000000 4.644927 1.257250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1109483 0.4455683 0.3679114 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 92 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of B1G symmetry. There are 33 symmetry adapted cartesian basis functions of B2G symmetry. There are 80 symmetry adapted cartesian basis functions of B3G symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 92 symmetry adapted cartesian basis functions of B1U symmetry. There are 80 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 84 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of B1G symmetry. There are 33 symmetry adapted basis functions of B2G symmetry. There are 74 symmetry adapted basis functions of B3G symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 84 symmetry adapted basis functions of B1U symmetry. There are 74 symmetry adapted basis functions of B2U symmetry. There are 33 symmetry adapted basis functions of B3U symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 759.3629571843 Hartrees. NAtoms= 24 NActive= 24 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 2.05D-06 NBF= 84 28 33 74 28 84 74 33 NBsUse= 432 1.00D-06 EigRej= 9.27D-07 NBFU= 83 28 33 72 28 82 73 33 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 (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B2U) (B3G) (B1U) (B3G) (B2U) (B1U) (AG) (B1U) (B3U) (B2U) (B3G) (AG) (B1G) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (B3U) (B2G) (AG) (B2U) (B1U) (AU) (AG) (B3G) (AG) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (B3G) (B1G) (B2G) (AG) (B1U) (B3U) (AU) (B3G) (B1U) (B2U) (AG) (B1U) (AG) (B2U) (B1G) (B3U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AU) (B2U) (B1G) (B3G) (AG) (B1U) (B3U) (AG) (B3G) (B1U) (B2G) (AG) (B3G) (B2U) (B1U) (AG) (B2G) (B2U) (B2U) (AG) (B3G) (B1U) (AU) (B2U) (AG) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (B3U) (AG) (B1G) (AG) (B2U) (B3U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B3U) (B2G) (B1G) (B1U) (B3U) (B2U) (AU) (AG) (B3G) (B2U) (B1G) (B2G) (AG) (B1G) (B1U) (AG) (B3U) (B2U) (AU) (B3G) (B1U) (B3G) (B3U) (B1G) (B2G) (AG) (B1U) (B2U) (AG) (AU) (B2G) (B3U) (B1G) (AU) (B2G) (AG) (AG) (B1U) (B2U) (B2G) (B1U) (B3G) (B3G) (AG) (B2U) (B1G) (B1U) (B3G) (B2U) (AG) (AU) (B2U) (B3U) (B1U) (B3G) (B1U) (B3G) (B2U) (B1U) (AG) (B2U) (AG) (B3U) (AU) (AG) (B2U) (B2G) (B2U) (B3G) (B1G) (B1U) (AG) (B2G) (B3U) (B3G) (AG) (B1G) (B1U) (B2U) (AU) (B3U) (AG) (B3G) (B1U) (B2U) (B2G) (B1G) (B1U) (B3G) (AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B3G) (B2G) (B1U) (B2U) (B1U) (AG) (B3G) (B1U) (AU) (AG) (B2U) (B2U) (B2G) (B1U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B1U) (B3U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B1U) (B3U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B3G) (B2U) (AG) (B2U) (B3G) (B3U) (B1G) (AG) (B3G) (B3U) (B1U) (B1U) (B3G) (B2U) (AG) (B1U) (AG) (B1U) (B1G) (B2U) (AU) (B2G) (B1U) (B3G) (B3U) (AU) (B3G) (B2G) (AG) (B2U) (AG) (B1G) (B3U) (B2U) (AG) (B2U) (AU) (B2G) (B3U) (B1G) (B1U) (B2G) (AG) (B2U) (B1U) (B3U) (B3G) (AG) (B1G) (B2U) (AG) (B1U) (B3G) (B3U) (AU) (B2U) (B1G) (B2G) (B2G) (B1U) (B3G) (B1G) (AG) (AU) (B3U) (AG) (B2U) (B1U) (AU) (AG) (B2U) (B3U) (B3G) (B2G) (B1G) (B3U) (AG) (B1G) (AU) (B2G) (B3G) (B1U) (B3U) (B2U) (B2G) (B1G) (B3G) (AG) (AU) (AG) (B2U) (B1U) (B2G) (B1U) (B3G) (B2U) (B3G) (AU) (B1U) (B2G) (AG) (B1U) (AU) (AG) (B2U) (B3G) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B1U) (B3G) (B3G) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (B1U) The electronic state of the initial guess is 1-AG. 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) = -539.660986808 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2U) (AG) (B1U) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (AG) (B3G) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (B3U) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (B1U) (B2U) (AG) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (AU) (B1G) (B3U) (B3G) (B1U) (B2U) (B1U) (B2G) (AG) (AG) (B2G) (B1U) (B3G) (AG) (B2U) (B2G) (B3G) (B2U) (AG) (B3G) (AU) (AG) (B1U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B1G) (B1U) (AG) (B3G) (B2U) (B3U) (AG) (B3G) (B1U) (B1U) (B2G) (B1G) (B3U) (B3G) (AU) (B3U) (B1U) (AG) (B2U) (B1G) (B2G) (B2U) (B3G) (AG) (B1G) (B3U) (AG) (AU) (B2U) (B1U) (B3G) (B2G) (B1G) (B1U) (B3U) (AG) (B2U) (AG) (B1U) (B2G) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B2U) (AG) (B3G) (B3G) (B1U) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (AU) (B3G) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B2G) (B3U) (B3G) (AG) (B1G) (AU) (B1U) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (B2G) (AU) (B2U) (B1G) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2G) (B2U) (B1U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B3G) (B2U) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B3G) (B2U) (AG) (B2U) (B3G) (B3G) (AG) (B1U) (B3U) (B1G) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (AG) (B2U) (B1U) (B1U) (B3G) (B3G) (AG) (B1G) (AU) (B2G) (B3U) (AU) (B2G) (B2U) (AG) (B1G) (B3U) (AG) (B2U) (B3U) (B1U) (AU) (B1G) (B2G) (B2U) (AG) (B2G) (B2U) (B1U) (B3U) (AG) (B1G) (B3G) (B2U) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B2G) (B1U) (B2U) (B2G) (B3G) (B1G) (AG) (AU) (B3U) (AG) (B2U) (B1U) (AU) (B2U) (B3U) (AG) (B3G) (B2G) (B1G) (B3U) (AG) (B1G) (AU) (B2G) (B1U) (B3U) (B3G) (B2U) (B2G) (B1G) (AU) (AG) (B3G) (AG) (B1U) (B2U) (B2G) (B3G) (B1U) (B2U) (B3G) (AU) (B2G) (B1U) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (B1U) (B2U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (B3G) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19298 -10.19296 -10.19254 -10.19250 -10.18793 Alpha occ. eigenvalues -- -10.18793 -10.18770 -10.18770 -10.18738 -10.18738 Alpha occ. eigenvalues -- -10.18720 -10.18719 -10.18705 -10.18702 -0.88484 Alpha occ. eigenvalues -- -0.85084 -0.79863 -0.78667 -0.75183 -0.74560 Alpha occ. eigenvalues -- -0.69802 -0.65313 -0.61574 -0.61079 -0.59952 Alpha occ. eigenvalues -- -0.54537 -0.52355 -0.50780 -0.47152 -0.46372 Alpha occ. eigenvalues -- -0.46180 -0.45534 -0.42734 -0.42063 -0.40848 Alpha occ. eigenvalues -- -0.40499 -0.40077 -0.38135 -0.36544 -0.36176 Alpha occ. eigenvalues -- -0.34622 -0.33696 -0.30626 -0.30310 -0.26063 Alpha occ. eigenvalues -- -0.25245 -0.19659 Alpha virt. eigenvalues -- -0.08299 -0.02638 -0.01891 -0.00066 0.00335 Alpha virt. eigenvalues -- 0.00873 0.00922 0.02658 0.02714 0.03800 Alpha virt. eigenvalues -- 0.04504 0.04645 0.04767 0.05964 0.05986 Alpha virt. eigenvalues -- 0.06769 0.06932 0.06938 0.07281 0.09420 Alpha virt. eigenvalues -- 0.10010 0.10622 0.11047 0.11503 0.11801 Alpha virt. eigenvalues -- 0.11952 0.12950 0.13125 0.13339 0.13940 Alpha virt. eigenvalues -- 0.13979 0.14648 0.15850 0.16380 0.16422 Alpha virt. eigenvalues -- 0.17402 0.17795 0.17902 0.18634 0.18853 Alpha virt. eigenvalues -- 0.19048 0.19259 0.19355 0.19572 0.19746 Alpha virt. eigenvalues -- 0.20380 0.20468 0.20769 0.20841 0.21234 Alpha virt. eigenvalues -- 0.21518 0.22503 0.23646 0.23752 0.23890 Alpha virt. eigenvalues -- 0.24645 0.25283 0.25517 0.25709 0.26813 Alpha virt. eigenvalues -- 0.27429 0.27637 0.28028 0.28538 0.29838 Alpha virt. eigenvalues -- 0.29884 0.29940 0.29944 0.32247 0.32426 Alpha virt. eigenvalues -- 0.32551 0.32791 0.33327 0.35258 0.38048 Alpha virt. eigenvalues -- 0.38370 0.38661 0.42837 0.43821 0.46061 Alpha virt. eigenvalues -- 0.46733 0.47021 0.47563 0.48259 0.48352 Alpha virt. eigenvalues -- 0.49072 0.49600 0.50073 0.51482 0.52110 Alpha virt. eigenvalues -- 0.52227 0.52647 0.53036 0.53516 0.53713 Alpha virt. eigenvalues -- 0.55201 0.55415 0.55416 0.56274 0.57286 Alpha virt. eigenvalues -- 0.57314 0.58291 0.58724 0.58949 0.59004 Alpha virt. eigenvalues -- 0.62655 0.62721 0.62832 0.63482 0.63597 Alpha virt. eigenvalues -- 0.64266 0.65038 0.65616 0.66306 0.66684 Alpha virt. eigenvalues -- 0.66724 0.67494 0.67725 0.69709 0.70697 Alpha virt. eigenvalues -- 0.71943 0.72034 0.72449 0.72573 0.74137 Alpha virt. eigenvalues -- 0.74647 0.75129 0.75490 0.76549 0.77448 Alpha virt. eigenvalues -- 0.79000 0.79039 0.79167 0.79385 0.79517 Alpha virt. eigenvalues -- 0.79869 0.81185 0.81573 0.82369 0.82667 Alpha virt. eigenvalues -- 0.83396 0.83463 0.84936 0.85777 0.87603 Alpha virt. eigenvalues -- 0.87748 0.87879 0.88248 0.88654 0.90606 Alpha virt. eigenvalues -- 0.94491 0.95208 0.97609 0.98299 1.00828 Alpha virt. eigenvalues -- 1.02532 1.02661 1.03179 1.07237 1.08779 Alpha virt. eigenvalues -- 1.11289 1.13147 1.13684 1.14198 1.16315 Alpha virt. eigenvalues -- 1.16866 1.17252 1.17260 1.18245 1.21152 Alpha virt. eigenvalues -- 1.22331 1.22768 1.23350 1.23782 1.24028 Alpha virt. eigenvalues -- 1.24803 1.25382 1.28210 1.28214 1.29366 Alpha virt. eigenvalues -- 1.29508 1.29611 1.30997 1.31708 1.31921 Alpha virt. eigenvalues -- 1.32656 1.35289 1.36961 1.37057 1.39442 Alpha virt. eigenvalues -- 1.41593 1.41811 1.43324 1.47988 1.49501 Alpha virt. eigenvalues -- 1.50240 1.51620 1.53008 1.53981 1.54496 Alpha virt. eigenvalues -- 1.55333 1.55890 1.57694 1.58632 1.58672 Alpha virt. eigenvalues -- 1.61084 1.61537 1.67699 1.68043 1.70252 Alpha virt. eigenvalues -- 1.73232 1.74183 1.75626 1.80490 1.82075 Alpha virt. eigenvalues -- 1.83596 1.85353 1.87911 1.88065 1.89242 Alpha virt. eigenvalues -- 1.92488 1.93199 1.98283 1.99431 2.01096 Alpha virt. eigenvalues -- 2.09595 2.10249 2.11626 2.13125 2.13492 Alpha virt. eigenvalues -- 2.15641 2.23471 2.24029 2.30987 2.33553 Alpha virt. eigenvalues -- 2.33871 2.48517 2.52072 2.53327 2.59262 Alpha virt. eigenvalues -- 2.60261 2.61573 2.61884 2.62883 2.64573 Alpha virt. eigenvalues -- 2.65477 2.66577 2.66756 2.68274 2.69189 Alpha virt. eigenvalues -- 2.73757 2.75036 2.75090 2.75939 2.76262 Alpha virt. eigenvalues -- 2.77976 2.80366 2.80609 2.80623 2.81468 Alpha virt. eigenvalues -- 2.83359 2.83375 2.83886 2.85314 2.90411 Alpha virt. eigenvalues -- 2.92165 2.93360 3.01708 3.02711 3.07745 Alpha virt. eigenvalues -- 3.07820 3.08151 3.08511 3.08636 3.08875 Alpha virt. eigenvalues -- 3.11140 3.11672 3.12096 3.16590 3.18968 Alpha virt. eigenvalues -- 3.20189 3.20562 3.21339 3.23600 3.25108 Alpha virt. eigenvalues -- 3.25328 3.25507 3.28519 3.29840 3.31147 Alpha virt. eigenvalues -- 3.31261 3.31859 3.33083 3.33377 3.33409 Alpha virt. eigenvalues -- 3.34950 3.39874 3.40336 3.40354 3.44256 Alpha virt. eigenvalues -- 3.44706 3.47044 3.47110 3.49473 3.49777 Alpha virt. eigenvalues -- 3.49869 3.52387 3.53580 3.54243 3.56085 Alpha virt. eigenvalues -- 3.57016 3.57470 3.58421 3.59378 3.60395 Alpha virt. eigenvalues -- 3.61026 3.61160 3.62971 3.63610 3.65119 Alpha virt. eigenvalues -- 3.65654 3.65705 3.66930 3.67929 3.69531 Alpha virt. eigenvalues -- 3.69850 3.72766 3.74577 3.74653 3.75313 Alpha virt. eigenvalues -- 3.76313 3.76562 3.78434 3.79001 3.81187 Alpha virt. eigenvalues -- 3.82051 3.82995 3.83957 3.85729 3.87696 Alpha virt. eigenvalues -- 3.89343 3.89389 3.92527 3.95089 3.96717 Alpha virt. eigenvalues -- 3.97806 3.99773 3.99947 4.03080 4.04012 Alpha virt. eigenvalues -- 4.06229 4.10611 4.14906 4.21407 4.25929 Alpha virt. eigenvalues -- 4.28781 4.30319 4.31203 4.35072 4.51178 Alpha virt. eigenvalues -- 4.54131 4.55581 4.57786 4.71391 4.71661 Alpha virt. eigenvalues -- 4.78908 4.81458 5.16002 5.19500 5.19657 Alpha virt. eigenvalues -- 5.28234 23.61432 23.78471 23.91242 23.93522 Alpha virt. eigenvalues -- 23.94948 23.96599 24.00653 24.01356 24.03763 Alpha virt. eigenvalues -- 24.04501 24.19055 24.19569 24.24665 24.37081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135739 0.492781 -0.090069 0.066730 -0.262183 0.591839 2 C 0.492781 5.135739 0.591839 -0.262183 0.066730 -0.090069 3 C -0.090069 0.591839 5.423384 0.037559 0.489899 -0.188096 4 C 0.066730 -0.262183 0.037559 5.823747 -0.267175 0.489899 5 C -0.262183 0.066730 0.489899 -0.267175 5.823747 0.037559 6 C 0.591839 -0.090069 -0.188096 0.489899 0.037559 5.423384 7 H -0.031793 0.015989 0.000437 -0.002098 -0.049726 0.388506 8 C -0.043028 0.005663 0.068040 -0.164177 0.622037 -0.325139 9 C -0.018556 -0.003079 -0.058989 -0.507164 0.165905 -0.050035 10 C -0.003079 -0.018556 -0.050035 0.165905 -0.507164 -0.058989 11 C 0.005663 -0.043028 -0.325139 0.622037 -0.164177 0.068040 12 H -0.000327 0.006361 -0.001451 -0.044602 0.007251 -0.002697 13 C -0.006535 -0.005101 -0.060937 -0.050035 -0.058989 0.039932 14 C -0.000968 0.002397 -0.005101 -0.018556 -0.003079 -0.006535 15 C 0.002397 -0.000968 -0.006535 -0.003079 -0.018556 -0.005101 16 C -0.005101 -0.006535 0.039932 -0.058989 -0.050035 -0.060937 17 H -0.000147 0.000081 0.000334 0.002709 0.005185 0.000602 18 H -0.000008 0.000002 -0.000050 -0.000647 0.000874 -0.000001 19 H 0.000002 -0.000008 -0.000001 0.000874 -0.000647 -0.000050 20 H 0.000081 -0.000147 0.000602 0.005185 0.002709 0.000334 21 H 0.006361 -0.000327 -0.002697 0.007251 -0.044602 -0.001451 22 H 0.015989 -0.031793 0.388506 -0.049726 -0.002098 0.000437 23 H -0.059571 0.395102 -0.023881 0.019624 -0.010273 0.010673 24 H 0.395102 -0.059571 0.010673 -0.010273 0.019624 -0.023881 7 8 9 10 11 12 1 C -0.031793 -0.043028 -0.018556 -0.003079 0.005663 -0.000327 2 C 0.015989 0.005663 -0.003079 -0.018556 -0.043028 0.006361 3 C 0.000437 0.068040 -0.058989 -0.050035 -0.325139 -0.001451 4 C -0.002098 -0.164177 -0.507164 0.165905 0.622037 -0.044602 5 C -0.049726 0.622037 0.165905 -0.507164 -0.164177 0.007251 6 C 0.388506 -0.325139 -0.050035 -0.058989 0.068040 -0.002697 7 H 0.576927 0.001292 0.005185 0.002709 -0.001574 0.000026 8 C 0.001292 5.357636 0.622037 -0.164177 -0.094926 0.000834 9 C 0.005185 0.622037 5.823747 -0.267175 -0.164177 0.007251 10 C 0.002709 -0.164177 -0.267175 5.823747 0.622037 -0.044602 11 C -0.001574 -0.094926 -0.164177 0.622037 5.357636 0.398844 12 H 0.000026 0.000834 0.007251 -0.044602 0.398844 0.568223 13 C 0.000334 0.068040 0.489899 0.037559 -0.325139 -0.001451 14 C 0.000081 0.005663 0.066730 -0.262183 -0.043028 0.006361 15 C -0.000147 -0.043028 -0.262183 0.066730 0.005663 -0.000327 16 C 0.000602 -0.325139 0.037559 0.489899 0.068040 -0.002697 17 H 0.000014 0.001292 -0.049726 -0.002098 -0.001574 0.000026 18 H 0.000000 0.005022 0.019624 -0.010273 -0.001566 -0.000002 19 H -0.000000 -0.001566 -0.010273 0.019624 0.005022 -0.000037 20 H 0.000000 -0.001574 -0.002098 -0.049726 0.001292 0.005829 21 H 0.005829 0.398844 -0.044602 0.007251 0.000834 0.000066 22 H 0.000074 -0.001574 0.002709 0.005185 0.001292 0.005829 23 H -0.000373 -0.001566 -0.000647 0.000874 0.005022 -0.000037 24 H -0.005188 0.005022 0.000874 -0.000647 -0.001566 -0.000002 13 14 15 16 17 18 1 C -0.006535 -0.000968 0.002397 -0.005101 -0.000147 -0.000008 2 C -0.005101 0.002397 -0.000968 -0.006535 0.000081 0.000002 3 C -0.060937 -0.005101 -0.006535 0.039932 0.000334 -0.000050 4 C -0.050035 -0.018556 -0.003079 -0.058989 0.002709 -0.000647 5 C -0.058989 -0.003079 -0.018556 -0.050035 0.005185 0.000874 6 C 0.039932 -0.006535 -0.005101 -0.060937 0.000602 -0.000001 7 H 0.000334 0.000081 -0.000147 0.000602 0.000014 0.000000 8 C 0.068040 0.005663 -0.043028 -0.325139 0.001292 0.005022 9 C 0.489899 0.066730 -0.262183 0.037559 -0.049726 0.019624 10 C 0.037559 -0.262183 0.066730 0.489899 -0.002098 -0.010273 11 C -0.325139 -0.043028 0.005663 0.068040 -0.001574 -0.001566 12 H -0.001451 0.006361 -0.000327 -0.002697 0.000026 -0.000002 13 C 5.423384 0.591839 -0.090069 -0.188096 0.000437 0.010673 14 C 0.591839 5.135739 0.492781 -0.090069 0.015989 -0.059571 15 C -0.090069 0.492781 5.135739 0.591839 -0.031793 0.395102 16 C -0.188096 -0.090069 0.591839 5.423384 0.388506 -0.023881 17 H 0.000437 0.015989 -0.031793 0.388506 0.576927 -0.005188 18 H 0.010673 -0.059571 0.395102 -0.023881 -0.005188 0.583391 19 H -0.023881 0.395102 -0.059571 0.010673 -0.000373 -0.004650 20 H 0.388506 -0.031793 0.015989 0.000437 0.000074 -0.000373 21 H -0.002697 -0.000327 0.006361 -0.001451 0.005829 -0.000037 22 H 0.000602 -0.000147 0.000081 0.000334 0.000000 -0.000000 23 H -0.000001 -0.000008 0.000002 -0.000050 -0.000000 0.000000 24 H -0.000050 0.000002 -0.000008 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000002 0.000081 0.006361 0.015989 -0.059571 0.395102 2 C -0.000008 -0.000147 -0.000327 -0.031793 0.395102 -0.059571 3 C -0.000001 0.000602 -0.002697 0.388506 -0.023881 0.010673 4 C 0.000874 0.005185 0.007251 -0.049726 0.019624 -0.010273 5 C -0.000647 0.002709 -0.044602 -0.002098 -0.010273 0.019624 6 C -0.000050 0.000334 -0.001451 0.000437 0.010673 -0.023881 7 H -0.000000 0.000000 0.005829 0.000074 -0.000373 -0.005188 8 C -0.001566 -0.001574 0.398844 -0.001574 -0.001566 0.005022 9 C -0.010273 -0.002098 -0.044602 0.002709 -0.000647 0.000874 10 C 0.019624 -0.049726 0.007251 0.005185 0.000874 -0.000647 11 C 0.005022 0.001292 0.000834 0.001292 0.005022 -0.001566 12 H -0.000037 0.005829 0.000066 0.005829 -0.000037 -0.000002 13 C -0.023881 0.388506 -0.002697 0.000602 -0.000001 -0.000050 14 C 0.395102 -0.031793 -0.000327 -0.000147 -0.000008 0.000002 15 C -0.059571 0.015989 0.006361 0.000081 0.000002 -0.000008 16 C 0.010673 0.000437 -0.001451 0.000334 -0.000050 -0.000001 17 H -0.000373 0.000074 0.005829 0.000000 -0.000000 0.000000 18 H -0.004650 -0.000373 -0.000037 -0.000000 0.000000 -0.000000 19 H 0.583391 -0.005188 -0.000002 0.000000 -0.000000 0.000000 20 H -0.005188 0.576927 0.000026 0.000014 0.000000 -0.000000 21 H -0.000002 0.000026 0.568223 0.000026 -0.000002 -0.000037 22 H 0.000000 0.000014 0.000026 0.576927 -0.005188 -0.000373 23 H -0.000000 0.000000 -0.000002 -0.005188 0.583391 -0.004650 24 H 0.000000 -0.000000 -0.000037 -0.000373 -0.004650 0.583391 Mulliken charges: 1 1 C -0.191318 2 C -0.191318 3 C -0.238222 4 C 0.197185 5 C 0.197185 6 C -0.238222 7 H 0.092896 8 C 0.004475 9 C 0.197185 10 C 0.197185 11 C 0.004475 12 H 0.091331 13 C -0.238222 14 C -0.191318 15 C -0.191318 16 C -0.238222 17 H 0.092896 18 H 0.091557 19 H 0.091557 20 H 0.092896 21 H 0.091331 22 H 0.092896 23 H 0.091557 24 H 0.091557 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099762 2 C -0.099762 3 C -0.145326 4 C 0.197185 5 C 0.197185 6 C -0.145326 8 C 0.095806 9 C 0.197185 10 C 0.197185 11 C 0.095806 13 C -0.145326 14 C -0.099762 15 C -0.099762 16 C -0.145326 Electronic spatial extent (au): = 2900.6241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.5284 YY= -72.2385 ZZ= -71.6045 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7379 YY= 5.5520 ZZ= 6.1860 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.5042 YYYY= -2909.2221 ZZZZ= -710.7626 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -633.3792 XXZZ= -168.1046 YYZZ= -617.4797 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.593629571843D+02 E-N=-2.769677888736D+03 KE= 5.364771108890D+02 Symmetry AG KE= 1.498382280228D+02 Symmetry B1G KE= 4.229420762462D+00 Symmetry B2G KE= 4.549295372078D+00 Symmetry B3G KE= 1.107478419766D+02 Symmetry AU KE= 2.230179668751D+00 Symmetry B1U KE= 1.449856428238D+02 Symmetry B2U KE= 1.160336202902D+02 Symmetry B3U KE= 3.862881972268D+00 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 0.034239890 -0.000000000 -0.014071256 2 6 0.034239890 -0.000000000 0.014071256 3 6 -0.038506218 -0.000000000 -0.024353730 4 6 0.013073046 -0.000000000 0.030487014 5 6 0.013073046 -0.000000000 -0.030487014 6 6 -0.038506218 -0.000000000 0.024353730 7 1 0.000497893 0.000000000 0.004928902 8 6 0.000000000 0.000000000 0.026031055 9 6 -0.013073046 0.000000000 -0.030487014 10 6 -0.013073046 -0.000000000 0.030487014 11 6 0.000000000 0.000000000 -0.026031055 12 1 -0.000000000 -0.000000000 -0.004872167 13 6 0.038506218 -0.000000000 -0.024353730 14 6 -0.034239890 -0.000000000 0.014071256 15 6 -0.034239890 -0.000000000 -0.014071256 16 6 0.038506218 -0.000000000 0.024353730 17 1 -0.000497893 -0.000000000 0.004928902 18 1 -0.004424183 0.000000000 0.002103359 19 1 -0.004424183 0.000000000 -0.002103359 20 1 -0.000497893 -0.000000000 -0.004928902 21 1 0.000000000 -0.000000000 0.004872167 22 1 0.000497893 0.000000000 -0.004928902 23 1 0.004424183 0.000000000 -0.002103359 24 1 0.004424183 0.000000000 0.002103359 ------------------------------------------------------------------- Cartesian Forces: Max 0.038506218 RMS 0.016576058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043700134 RMS 0.008911304 Search for a local minimum. Step number 1 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22444 0.22609 Eigenvalues --- 0.23287 0.23891 0.24485 0.24637 0.25000 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35936 0.38126 0.38405 0.38497 0.38875 Eigenvalues --- 0.40431 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 RFO step: Lambda=-2.46849662D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03178094 RMS(Int)= 0.00016127 Iteration 2 RMS(Cart)= 0.00024950 RMS(Int)= 0.00005076 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005076 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.00846 0.00000 -0.02226 -0.02216 2.66976 R2 2.69191 -0.04370 0.00000 -0.10031 -0.10026 2.59166 R3 2.05980 -0.00488 0.00000 -0.01310 -0.01310 2.04670 R4 2.69191 -0.04370 0.00000 -0.10031 -0.10026 2.59166 R5 2.05980 -0.00488 0.00000 -0.01310 -0.01310 2.04670 R6 2.69191 -0.00499 0.00000 -0.00971 -0.00976 2.68215 R7 2.05980 -0.00493 0.00000 -0.01322 -0.01322 2.04658 R8 2.69191 0.00618 0.00000 0.01711 0.01701 2.70892 R9 2.69191 -0.01962 0.00000 -0.04432 -0.04432 2.64759 R10 2.69191 -0.00499 0.00000 -0.00971 -0.00976 2.68215 R11 2.69191 -0.01962 0.00000 -0.04432 -0.04432 2.64759 R12 2.05980 -0.00493 0.00000 -0.01322 -0.01322 2.04658 R13 2.69191 -0.01962 0.00000 -0.04432 -0.04432 2.64759 R14 2.05980 -0.00487 0.00000 -0.01307 -0.01307 2.04673 R15 2.69191 0.00618 0.00000 0.01711 0.01701 2.70892 R16 2.69191 -0.00499 0.00000 -0.00971 -0.00976 2.68215 R17 2.69191 -0.01962 0.00000 -0.04432 -0.04432 2.64759 R18 2.69191 -0.00499 0.00000 -0.00971 -0.00976 2.68215 R19 2.05980 -0.00487 0.00000 -0.01307 -0.01307 2.04673 R20 2.69191 -0.04370 0.00000 -0.10031 -0.10026 2.59166 R21 2.05980 -0.00493 0.00000 -0.01322 -0.01322 2.04658 R22 2.69191 -0.00846 0.00000 -0.02226 -0.02216 2.66976 R23 2.05980 -0.00488 0.00000 -0.01310 -0.01310 2.04670 R24 2.69191 -0.04370 0.00000 -0.10031 -0.10026 2.59166 R25 2.05980 -0.00488 0.00000 -0.01310 -0.01310 2.04670 R26 2.05980 -0.00493 0.00000 -0.01322 -0.01322 2.04658 A1 2.09440 0.00459 0.00000 0.00952 0.00967 2.10407 A2 2.09440 -0.00189 0.00000 -0.00258 -0.00266 2.09174 A3 2.09440 -0.00270 0.00000 -0.00694 -0.00701 2.08738 A4 2.09440 0.00459 0.00000 0.00952 0.00967 2.10407 A5 2.09440 -0.00189 0.00000 -0.00258 -0.00266 2.09174 A6 2.09440 -0.00270 0.00000 -0.00694 -0.00701 2.08738 A7 2.09440 0.00226 0.00000 0.00883 0.00882 2.10322 A8 2.09440 -0.00062 0.00000 -0.00164 -0.00164 2.09276 A9 2.09440 -0.00164 0.00000 -0.00719 -0.00719 2.08721 A10 2.09440 -0.00685 0.00000 -0.01835 -0.01849 2.07590 A11 2.09440 0.00899 0.00000 0.02809 0.02821 2.12260 A12 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A13 2.09440 -0.00685 0.00000 -0.01835 -0.01849 2.07590 A14 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A15 2.09440 0.00899 0.00000 0.02809 0.02821 2.12260 A16 2.09440 0.00226 0.00000 0.00883 0.00882 2.10322 A17 2.09440 -0.00062 0.00000 -0.00164 -0.00164 2.09276 A18 2.09440 -0.00164 0.00000 -0.00719 -0.00719 2.08721 A19 2.09440 0.00428 0.00000 0.01948 0.01943 2.11382 A20 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A21 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A22 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A23 2.09440 0.00899 0.00000 0.02809 0.02821 2.12260 A24 2.09440 -0.00685 0.00000 -0.01835 -0.01849 2.07590 A25 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A26 2.09440 -0.00685 0.00000 -0.01835 -0.01849 2.07590 A27 2.09440 0.00899 0.00000 0.02809 0.02821 2.12260 A28 2.09440 0.00428 0.00000 0.01948 0.01943 2.11382 A29 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A30 2.09440 -0.00214 0.00000 -0.00974 -0.00971 2.08468 A31 2.09440 0.00226 0.00000 0.00883 0.00882 2.10322 A32 2.09440 -0.00164 0.00000 -0.00719 -0.00719 2.08721 A33 2.09440 -0.00062 0.00000 -0.00164 -0.00164 2.09276 A34 2.09440 0.00459 0.00000 0.00952 0.00967 2.10407 A35 2.09440 -0.00270 0.00000 -0.00694 -0.00701 2.08738 A36 2.09440 -0.00189 0.00000 -0.00258 -0.00266 2.09174 A37 2.09440 0.00459 0.00000 0.00952 0.00967 2.10407 A38 2.09440 -0.00189 0.00000 -0.00258 -0.00266 2.09174 A39 2.09440 -0.00270 0.00000 -0.00694 -0.00701 2.08738 A40 2.09440 0.00226 0.00000 0.00883 0.00882 2.10322 A41 2.09440 -0.00164 0.00000 -0.00719 -0.00719 2.08721 A42 2.09440 -0.00062 0.00000 -0.00164 -0.00164 2.09276 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043700 0.000450 NO RMS Force 0.008911 0.000300 NO Maximum Displacement 0.117774 0.001800 NO RMS Displacement 0.031921 0.001200 NO Predicted change in Energy=-1.307425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057757 -0.000000 0.005863 2 6 0 0.057757 -0.000000 1.418637 3 6 0 1.238778 -0.000000 2.115814 4 6 0 2.480871 -0.000000 1.429000 5 6 0 2.480871 -0.000000 -0.004500 6 6 0 1.238778 -0.000000 -0.691314 7 1 0 1.226534 -0.000000 -1.774249 8 6 0 3.700960 -0.000000 -0.693206 9 6 0 4.921049 0.000000 -0.004500 10 6 0 4.921049 0.000000 1.429000 11 6 0 3.700960 -0.000000 2.117706 12 1 0 3.700960 0.000000 3.200790 13 6 0 6.163141 0.000000 2.115814 14 6 0 7.344163 0.000000 1.418637 15 6 0 7.344163 0.000000 0.005863 16 6 0 6.163141 0.000000 -0.691314 17 1 0 6.175386 0.000000 -1.774249 18 1 0 8.283564 0.000000 -0.533177 19 1 0 8.283564 0.000000 1.957677 20 1 0 6.175386 0.000000 3.198749 21 1 0 3.700960 0.000000 -1.776290 22 1 0 1.226534 -0.000000 3.198749 23 1 0 -0.881644 -0.000000 1.957677 24 1 0 -0.881644 -0.000000 -0.533177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412774 0.000000 3 C 2.417996 1.371447 0.000000 4 C 2.810125 2.423136 1.419334 0.000000 5 C 2.423136 2.810125 2.457342 1.433501 0.000000 6 C 1.371447 2.417996 2.807129 2.457342 1.419334 7 H 2.129516 3.400082 3.890083 3.440083 2.169187 8 C 3.709667 4.211034 3.735363 2.447933 1.401047 9 C 4.863303 5.067241 4.249100 2.830087 2.440178 10 C 5.067241 4.863303 3.745775 2.440178 2.830087 11 C 4.211034 3.709667 2.462183 1.401047 2.447933 12 H 4.845667 4.055736 2.690634 2.151245 3.429651 13 C 6.459692 6.145062 4.924364 3.745775 4.249100 14 C 7.422105 7.286406 6.145062 4.863303 5.067241 15 C 7.286406 7.422105 6.459692 5.067241 4.863303 16 C 6.145062 6.459692 5.668274 4.249100 3.745775 17 H 6.371357 6.900718 6.285117 4.889811 4.096517 18 H 8.243450 8.454199 7.526364 6.125470 5.826727 19 H 8.454199 8.243450 7.046560 5.826727 6.125470 20 H 6.900718 6.371357 5.053993 4.096517 4.889811 21 H 4.055736 4.845667 4.605520 3.429651 2.151245 22 H 3.400082 2.129516 1.083004 2.169187 3.440083 23 H 2.166114 1.083069 2.126311 3.403822 3.893154 24 H 1.083069 2.166114 3.393132 3.893154 3.403822 6 7 8 9 10 6 C 0.000000 7 H 1.083004 0.000000 8 C 2.462183 2.700266 0.000000 9 C 3.745775 4.096517 1.401047 0.000000 10 C 4.249100 4.889811 2.447933 1.433501 0.000000 11 C 3.735363 4.611951 2.810912 2.447933 1.401047 12 H 4.605520 5.556420 3.893996 3.429651 2.151245 13 C 5.668274 6.285117 3.735363 2.457342 1.419334 14 C 6.459692 6.900718 4.211034 2.810125 2.423136 15 C 6.145062 6.371357 3.709667 2.423136 2.810125 16 C 4.924364 5.053993 2.462183 1.419334 2.457342 17 H 5.053993 4.948852 2.700266 2.169187 3.440083 18 H 7.046560 7.165329 4.585397 3.403822 3.893154 19 H 7.526364 7.983041 5.294095 3.893154 3.403822 20 H 6.285117 7.015828 4.611951 3.440083 2.169187 21 H 2.690634 2.474427 1.083084 2.151245 3.429651 22 H 3.890083 4.972998 4.611951 4.889811 4.096517 23 H 3.393132 4.286220 5.294095 6.125470 5.826727 24 H 2.126311 2.446360 4.585397 5.826727 6.125470 11 12 13 14 15 11 C 0.000000 12 H 1.083084 0.000000 13 C 2.462183 2.690634 0.000000 14 C 3.709667 4.055736 1.371447 0.000000 15 C 4.211034 4.845667 2.417996 1.412774 0.000000 16 C 3.735363 4.605520 2.807129 2.417996 1.371447 17 H 4.611951 5.556420 3.890083 3.400082 2.129516 18 H 5.294095 5.911241 3.393132 2.166114 1.083069 19 H 4.585397 4.748220 2.126311 1.083069 2.166114 20 H 2.700266 2.474427 1.083004 2.129516 3.400082 21 H 3.893996 4.977080 4.605520 4.845667 4.055736 22 H 2.700266 2.474427 5.053993 6.371357 6.900718 23 H 4.585397 4.748220 7.046560 8.243450 8.454199 24 H 5.294095 5.911241 7.526364 8.454199 8.243450 16 17 18 19 20 16 C 0.000000 17 H 1.083004 0.000000 18 H 2.126311 2.446360 0.000000 19 H 3.393132 4.286220 2.490853 0.000000 20 H 3.890083 4.972998 4.286220 2.446360 0.000000 21 H 2.690634 2.474427 4.748220 5.911241 5.556420 22 H 6.285117 7.015828 7.983041 7.165329 4.948852 23 H 7.526364 7.983041 9.497652 9.165208 7.165329 24 H 7.046560 7.165329 9.165208 9.497652 7.983041 21 22 23 24 21 H 0.000000 22 H 5.556420 0.000000 23 H 5.911241 2.446360 0.000000 24 H 4.748220 4.286220 2.490853 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 3.643203 0.706387 2 6 0 0.000000 3.643203 -0.706387 3 6 0 -0.000000 2.462182 -1.403564 4 6 0 -0.000000 1.220089 -0.716750 5 6 0 -0.000000 1.220089 0.716750 6 6 0 -0.000000 2.462182 1.403564 7 1 0 -0.000000 2.474426 2.486499 8 6 0 0.000000 0.000000 1.405456 9 6 0 -0.000000 -1.220089 0.716750 10 6 0 -0.000000 -1.220089 -0.716750 11 6 0 0.000000 0.000000 -1.405456 12 1 0 -0.000000 -0.000000 -2.488540 13 6 0 -0.000000 -2.462182 -1.403564 14 6 0 -0.000000 -3.643203 -0.706387 15 6 0 -0.000000 -3.643203 0.706387 16 6 0 -0.000000 -2.462182 1.403564 17 1 0 -0.000000 -2.474426 2.486499 18 1 0 0.000000 -4.582604 1.245427 19 1 0 0.000000 -4.582604 -1.245427 20 1 0 -0.000000 -2.474426 -2.486499 21 1 0 -0.000000 -0.000000 2.488540 22 1 0 0.000000 2.474426 -2.486499 23 1 0 0.000000 4.582604 -1.245427 24 1 0 0.000000 4.582604 1.245427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575543 0.4557531 0.3762711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 92 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of B1G symmetry. There are 33 symmetry adapted cartesian basis functions of B2G symmetry. There are 80 symmetry adapted cartesian basis functions of B3G symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 92 symmetry adapted cartesian basis functions of B1U symmetry. There are 80 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 84 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of B1G symmetry. There are 33 symmetry adapted basis functions of B2G symmetry. There are 74 symmetry adapted basis functions of B3G symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 84 symmetry adapted basis functions of B1U symmetry. There are 74 symmetry adapted basis functions of B2U symmetry. There are 33 symmetry adapted basis functions of B3U symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 768.4581041962 Hartrees. NAtoms= 24 NActive= 24 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 1.98D-06 NBF= 84 28 33 74 28 84 74 33 NBsUse= 432 1.00D-06 EigRej= 7.75D-07 NBFU= 83 28 33 72 28 82 73 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199564/Gau-601209.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 (B2U) (AG) (B1U) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (AG) (B3G) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (B3U) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (B1U) (B2U) (AG) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (AU) (B1G) (B3U) (B3G) (B1U) (B2U) (B1U) (B2G) (AG) (AG) (B2G) (B1U) (B3G) (AG) (B2U) (B2G) (B3G) (B2U) (AG) (B3G) (AU) (AG) (B1U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B1G) (B1U) (AG) (B3G) (B2U) (B3U) (AG) (B3G) (B1U) (B1U) (B2G) (B1G) (B3U) (B3G) (AU) (B3U) (B1U) (AG) (B2U) (B1G) (B2G) (B2U) (B3G) (AG) (B1G) (B3U) (AG) (AU) (B2U) (B1U) (B3G) (B2G) (B1G) (B1U) (B3U) (AG) (B2U) (AG) (B1U) (B2G) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B2U) (AG) (B3G) (B3G) (B1U) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (AU) (B3G) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B2G) (B3U) (B3G) (AG) (B1G) (AU) (B1U) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (B2G) (AU) (B2U) (B1G) (AG) (B3G) (B1U) (B3G) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B2G) (B2U) (B1U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B3G) (B2U) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B3G) (B2U) (AG) (B2U) (B3G) (B3G) (AG) (B1U) (B3U) (B1G) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (AG) (B2U) (B1U) (B1U) (B3G) (B3G) (AG) (B1G) (AU) (B2G) (B3U) (AU) (B2G) (B2U) (AG) (B1G) (B3U) (AG) (B2U) (B3U) (B1U) (AU) (B1G) (B2G) (B2U) (AG) (B2G) (B2U) (B1U) (B3U) (AG) (B1G) (B3G) (B2U) (B3G) (B1U) (AG) (B3U) (AU) (B1G) (B2G) (B1U) (B2U) (B2G) (B3G) (B1G) (AG) (AU) (B3U) (AG) (B2U) (B1U) (AU) (B2U) (B3U) (AG) (B3G) (B2G) (B1G) (B3U) (AG) (B1G) (AU) (B2G) (B1U) (B3U) (B3G) (B2U) (B2G) (B1G) (AU) (AG) (B3G) (AG) (B1U) (B2U) (B2G) (B3G) (B1U) (B2U) (B3G) (AU) (B2G) (B1U) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) (B2U) (AG) (B1U) (B3G) (B1U) (B2U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (B3G) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (B1U) 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. 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) = -539.674996873 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0043 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 0.003688210 -0.000000000 -0.008421704 2 6 0.003688210 -0.000000000 0.008421704 3 6 -0.009721170 -0.000000000 -0.003685470 4 6 0.006481185 -0.000000000 0.008514685 5 6 0.006481185 -0.000000000 -0.008514685 6 6 -0.009721170 -0.000000000 0.003685470 7 1 0.001284571 0.000000000 -0.000689170 8 6 0.000000000 0.000000000 0.008417374 9 6 -0.006481185 0.000000000 -0.008514685 10 6 -0.006481185 -0.000000000 0.008514685 11 6 0.000000000 0.000000000 -0.008417374 12 1 0.000000000 -0.000000000 0.000925729 13 6 0.009721170 -0.000000000 -0.003685470 14 6 -0.003688210 -0.000000000 0.008421704 15 6 -0.003688210 -0.000000000 -0.008421704 16 6 0.009721170 -0.000000000 0.003685470 17 1 -0.001284571 0.000000000 -0.000689170 18 1 0.000715818 0.000000000 0.000404526 19 1 0.000715818 0.000000000 -0.000404526 20 1 -0.001284571 -0.000000000 0.000689170 21 1 -0.000000000 -0.000000000 -0.000925729 22 1 0.001284571 0.000000000 0.000689170 23 1 -0.000715818 0.000000000 -0.000404526 24 1 -0.000715818 0.000000000 0.000404526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009721170 RMS 0.004382878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005429404 RMS 0.001673483 Search for a local minimum. Step number 2 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-02 DEPred=-1.31D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2819D-01 Trust test= 1.07D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.22000 0.22000 0.22019 0.22579 Eigenvalues --- 0.22606 0.23863 0.24467 0.24624 0.25000 Eigenvalues --- 0.34710 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34867 Eigenvalues --- 0.35423 0.35831 0.38043 0.38431 0.38826 Eigenvalues --- 0.39714 0.40417 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.48252 RFO step: Lambda=-9.96707295D-04 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.09370. Iteration 1 RMS(Cart)= 0.00522132 RMS(Int)= 0.00001693 Iteration 2 RMS(Cart)= 0.00003955 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 3.20D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66976 0.00543 -0.00208 0.01537 0.01329 2.68305 R2 2.59166 -0.00388 -0.00939 -0.00320 -0.01259 2.57907 R3 2.04670 0.00042 -0.00123 0.00229 0.00106 2.04776 R4 2.59166 -0.00388 -0.00939 -0.00320 -0.01259 2.57907 R5 2.04670 0.00042 -0.00123 0.00229 0.00106 2.04776 R6 2.68215 0.00458 -0.00091 0.01284 0.01193 2.69408 R7 2.04658 0.00067 -0.00124 0.00310 0.00186 2.04844 R8 2.70892 0.00436 0.00159 0.01055 0.01215 2.72107 R9 2.64759 -0.00273 -0.00415 -0.00398 -0.00813 2.63947 R10 2.68215 0.00458 -0.00091 0.01284 0.01193 2.69408 R11 2.64759 -0.00273 -0.00415 -0.00398 -0.00813 2.63947 R12 2.04658 0.00067 -0.00124 0.00310 0.00186 2.04844 R13 2.64759 -0.00273 -0.00415 -0.00398 -0.00813 2.63947 R14 2.04673 0.00093 -0.00122 0.00387 0.00265 2.04938 R15 2.70892 0.00436 0.00159 0.01055 0.01215 2.72107 R16 2.68215 0.00458 -0.00091 0.01284 0.01193 2.69408 R17 2.64759 -0.00273 -0.00415 -0.00398 -0.00813 2.63947 R18 2.68215 0.00458 -0.00091 0.01284 0.01193 2.69408 R19 2.04673 0.00093 -0.00122 0.00387 0.00265 2.04938 R20 2.59166 -0.00388 -0.00939 -0.00320 -0.01259 2.57907 R21 2.04658 0.00067 -0.00124 0.00310 0.00186 2.04844 R22 2.66976 0.00543 -0.00208 0.01537 0.01329 2.68305 R23 2.04670 0.00042 -0.00123 0.00229 0.00106 2.04776 R24 2.59166 -0.00388 -0.00939 -0.00320 -0.01259 2.57907 R25 2.04670 0.00042 -0.00123 0.00229 0.00106 2.04776 R26 2.04658 0.00067 -0.00124 0.00310 0.00186 2.04844 A1 2.10407 -0.00003 0.00091 -0.00236 -0.00146 2.10260 A2 2.09174 -0.00071 -0.00025 -0.00395 -0.00420 2.08754 A3 2.08738 0.00074 -0.00066 0.00631 0.00566 2.09304 A4 2.10407 -0.00003 0.00091 -0.00236 -0.00146 2.10260 A5 2.09174 -0.00071 -0.00025 -0.00395 -0.00420 2.08754 A6 2.08738 0.00074 -0.00066 0.00631 0.00566 2.09304 A7 2.10322 0.00161 0.00083 0.00692 0.00775 2.11097 A8 2.09276 0.00052 -0.00015 0.00525 0.00509 2.09785 A9 2.08721 -0.00213 -0.00067 -0.01217 -0.01284 2.07437 A10 2.07590 -0.00158 -0.00173 -0.00456 -0.00629 2.06961 A11 2.12260 0.00273 0.00264 0.00929 0.01193 2.13453 A12 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A13 2.07590 -0.00158 -0.00173 -0.00456 -0.00629 2.06961 A14 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A15 2.12260 0.00273 0.00264 0.00929 0.01193 2.13453 A16 2.10322 0.00161 0.00083 0.00692 0.00775 2.11097 A17 2.09276 0.00052 -0.00015 0.00525 0.00509 2.09785 A18 2.08721 -0.00213 -0.00067 -0.01217 -0.01284 2.07437 A19 2.11382 0.00229 0.00182 0.00946 0.01128 2.12510 A20 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A21 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A22 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A23 2.12260 0.00273 0.00264 0.00929 0.01193 2.13453 A24 2.07590 -0.00158 -0.00173 -0.00456 -0.00629 2.06961 A25 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A26 2.07590 -0.00158 -0.00173 -0.00456 -0.00629 2.06961 A27 2.12260 0.00273 0.00264 0.00929 0.01193 2.13453 A28 2.11382 0.00229 0.00182 0.00946 0.01128 2.12510 A29 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A30 2.08468 -0.00115 -0.00091 -0.00473 -0.00564 2.07904 A31 2.10322 0.00161 0.00083 0.00692 0.00775 2.11097 A32 2.08721 -0.00213 -0.00067 -0.01217 -0.01284 2.07437 A33 2.09276 0.00052 -0.00015 0.00525 0.00509 2.09785 A34 2.10407 -0.00003 0.00091 -0.00236 -0.00146 2.10260 A35 2.08738 0.00074 -0.00066 0.00631 0.00566 2.09304 A36 2.09174 -0.00071 -0.00025 -0.00395 -0.00420 2.08754 A37 2.10407 -0.00003 0.00091 -0.00236 -0.00146 2.10260 A38 2.09174 -0.00071 -0.00025 -0.00395 -0.00420 2.08754 A39 2.08738 0.00074 -0.00066 0.00631 0.00566 2.09304 A40 2.10322 0.00161 0.00083 0.00692 0.00775 2.11097 A41 2.08721 -0.00213 -0.00067 -0.01217 -0.01284 2.07437 A42 2.09276 0.00052 -0.00015 0.00525 0.00509 2.09785 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005429 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.018792 0.001800 NO RMS Displacement 0.005195 0.001200 NO Predicted change in Energy=-6.423217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052537 -0.000000 0.002346 2 6 0 0.052537 -0.000000 1.422154 3 6 0 1.228833 -0.000000 2.114227 4 6 0 2.480764 -0.000000 1.432214 5 6 0 2.480764 -0.000000 -0.007714 6 6 0 1.228833 -0.000000 -0.689727 7 1 0 1.223683 -0.000000 -1.773701 8 6 0 3.700960 0.000000 -0.687433 9 6 0 4.921156 0.000000 -0.007714 10 6 0 4.921156 0.000000 1.432214 11 6 0 3.700960 -0.000000 2.111933 12 1 0 3.700960 0.000000 3.196418 13 6 0 6.173086 0.000000 2.114227 14 6 0 7.349382 0.000000 1.422154 15 6 0 7.349382 0.000000 0.002346 16 6 0 6.173086 0.000000 -0.689727 17 1 0 6.178236 0.000000 -1.773701 18 1 0 8.291525 0.000000 -0.533025 19 1 0 8.291525 0.000000 1.957525 20 1 0 6.178236 0.000000 3.198201 21 1 0 3.700960 0.000000 -1.771918 22 1 0 1.223683 -0.000000 3.198201 23 1 0 -0.889605 -0.000000 1.957525 24 1 0 -0.889605 -0.000000 -0.533025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419808 0.000000 3 C 2.417377 1.364784 0.000000 4 C 2.817944 2.428247 1.425647 0.000000 5 C 2.428247 2.817944 2.463729 1.439928 0.000000 6 C 1.364784 2.417377 2.803954 2.463729 1.425647 7 H 2.127423 3.403686 3.887932 3.443566 2.167709 8 C 3.713055 4.214421 3.736403 2.445768 1.396745 9 C 4.868629 5.074245 4.258624 2.833533 2.440392 10 C 5.074245 4.868629 3.754782 2.440392 2.833533 11 C 4.214421 3.713055 2.472127 1.396745 2.445768 12 H 4.849029 4.056969 2.698619 2.145063 3.428607 13 C 6.474655 6.159552 4.944253 3.754782 4.258624 14 C 7.433693 7.296844 6.159552 4.868629 5.074245 15 C 7.296844 7.433693 6.474655 5.074245 4.868629 16 C 6.159552 6.474655 5.683994 4.258624 3.754782 17 H 6.377972 6.909246 6.293852 4.893792 4.097562 18 H 8.256363 8.467800 7.542516 6.134094 5.834458 19 H 8.467800 8.256363 7.064429 5.834458 6.134094 20 H 6.909246 6.377972 5.066714 4.097562 4.893792 21 H 4.056969 4.849029 4.605815 3.428607 2.145063 22 H 3.403686 2.127423 1.083987 2.167709 3.443566 23 H 2.170336 1.083630 2.124226 3.411061 3.901481 24 H 1.083630 2.170336 3.390534 3.901481 3.411061 6 7 8 9 10 6 C 0.000000 7 H 1.083987 0.000000 8 C 2.472127 2.704973 0.000000 9 C 3.754782 4.097562 1.396745 0.000000 10 C 4.258624 4.893792 2.445768 1.439928 0.000000 11 C 3.736403 4.608151 2.799366 2.445768 1.396745 12 H 4.605815 5.553286 3.883851 3.428607 2.145063 13 C 5.683994 6.293852 3.736403 2.463729 1.425647 14 C 6.474655 6.909246 4.214421 2.817944 2.428247 15 C 6.159552 6.377972 3.713055 2.428247 2.817944 16 C 4.944253 5.066714 2.472127 1.425647 2.463729 17 H 5.066714 4.954553 2.704973 2.167709 3.443566 18 H 7.064429 7.175908 4.593161 3.411061 3.901481 19 H 7.542516 7.992273 5.298027 3.901481 3.411061 20 H 6.293852 7.019075 4.608151 3.443566 2.167709 21 H 2.698619 2.477277 1.084485 2.145063 3.428607 22 H 3.887932 4.971903 4.608151 4.893792 4.097562 23 H 3.390534 4.288128 5.298027 6.134094 5.834458 24 H 2.124226 2.450565 4.593161 5.834458 6.134094 11 12 13 14 15 11 C 0.000000 12 H 1.084485 0.000000 13 C 2.472127 2.698619 0.000000 14 C 3.713055 4.056969 1.364784 0.000000 15 C 4.214421 4.849029 2.417377 1.419808 0.000000 16 C 3.736403 4.605815 2.803954 2.417377 1.364784 17 H 4.608151 5.553286 3.887932 3.403686 2.127423 18 H 5.298027 5.914561 3.390534 2.170336 1.083630 19 H 4.593161 4.754802 2.124226 1.083630 2.170336 20 H 2.704973 2.477277 1.083987 2.127423 3.403686 21 H 3.883851 4.968337 4.605815 4.849029 4.056969 22 H 2.704973 2.477277 5.066714 6.377972 6.909246 23 H 4.593161 4.754802 7.064429 8.256363 8.467800 24 H 5.298027 5.914561 7.542516 8.467800 8.256363 16 17 18 19 20 16 C 0.000000 17 H 1.083987 0.000000 18 H 2.124226 2.450565 0.000000 19 H 3.390534 4.288128 2.490550 0.000000 20 H 3.887932 4.971903 4.288128 2.450565 0.000000 21 H 2.698619 2.477277 4.754802 5.914561 5.553286 22 H 6.293852 7.019075 7.992273 7.175908 4.954553 23 H 7.542516 7.992273 9.512938 9.181130 7.175908 24 H 7.064429 7.175908 9.181130 9.512938 7.992273 21 22 23 24 21 H 0.000000 22 H 5.553286 0.000000 23 H 5.914561 2.450565 0.000000 24 H 4.754802 4.288128 2.490550 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 3.648422 0.709904 2 6 0 0.000000 3.648422 -0.709904 3 6 0 0.000000 2.472126 -1.401977 4 6 0 0.000000 1.220196 -0.719964 5 6 0 -0.000000 1.220196 0.719964 6 6 0 -0.000000 2.472126 1.401977 7 1 0 -0.000000 2.477276 2.485951 8 6 0 -0.000000 0.000000 1.399683 9 6 0 -0.000000 -1.220196 0.719964 10 6 0 -0.000000 -1.220196 -0.719964 11 6 0 0.000000 0.000000 -1.399683 12 1 0 0.000000 -0.000000 -2.484168 13 6 0 -0.000000 -2.472126 -1.401977 14 6 0 -0.000000 -3.648422 -0.709904 15 6 0 -0.000000 -3.648422 0.709904 16 6 0 -0.000000 -2.472126 1.401977 17 1 0 -0.000000 -2.477276 2.485951 18 1 0 -0.000000 -4.590565 1.245275 19 1 0 0.000000 -4.590565 -1.245275 20 1 0 -0.000000 -2.477276 -2.485951 21 1 0 -0.000000 -0.000000 2.484168 22 1 0 0.000000 2.477276 -2.485951 23 1 0 0.000000 4.590565 -1.245275 24 1 0 0.000000 4.590565 1.245275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1593798 0.4538924 0.3750570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 92 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of B1G symmetry. There are 33 symmetry adapted cartesian basis functions of B2G symmetry. There are 80 symmetry adapted cartesian basis functions of B3G symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 92 symmetry adapted cartesian basis functions of B1U symmetry. There are 80 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 84 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of B1G symmetry. There are 33 symmetry adapted basis functions of B2G symmetry. There are 74 symmetry adapted basis functions of B3G symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 84 symmetry adapted basis functions of B1U symmetry. There are 74 symmetry adapted basis functions of B2U symmetry. There are 33 symmetry adapted basis functions of B3U symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.7499801309 Hartrees. NAtoms= 24 NActive= 24 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 2.02D-06 NBF= 84 28 33 74 28 84 74 33 NBsUse= 432 1.00D-06 EigRej= 7.71D-07 NBFU= 83 28 33 72 28 82 73 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199564/Gau-601209.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 (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (B3G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (B2G) (AG) (B2U) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3U) (B3G) (AG) (B2U) (B1U) (AG) (B2U) (B1G) (AU) (B3U) (B3G) (B1U) (B2G) (B2U) (B1U) (AG) (AG) (B2G) (B3G) (B1U) (AG) (B2U) (B2G) (B2U) (AG) (B3G) (B3G) (AU) (B1U) (B1U) (AG) (AG) (B1U) (B3G) (B2U) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (B2U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B3U) (B2U) (B3G) (B1G) (AG) (B3U) (B3G) (B1U) (B2U) (AG) (B2G) (B1U) (B3G) (B1G) (B1U) (B3U) (AU) (B3U) (B3G) (B1U) (B2U) (AG) (B1G) (B2G) (B2U) (B3G) (AG) (B3U) (B1G) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (B1G) (B3U) (AG) (B1U) (B2U) (AG) (B2G) (AU) (B1U) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B2G) (B3U) (AG) (B1G) (B1U) (AU) (B1U) (B3U) (B3G) (B2U) (AG) (B1U) (B2G) (AU) (B1G) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B2U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3G) (AG) (B3U) (B3G) (B1G) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (AU) (B2G) (B1G) (AG) (AU) (B3U) (B2G) (B2U) (B1G) (AG) (B3U) (B1G) (B3U) (AG) (B1U) (B2U) (B2G) (AU) (B2U) (AG) (B2U) (B2G) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (AU) (B2G) (B3U) (B1U) (B1G) (B3G) (B2G) (B2U) (B1G) (AU) (B3U) (AG) (B2U) (AG) (AU) (B2U) (B1U) (B3U) (B3G) (AG) (B2G) (B1G) (AG) (AU) (B1U) (B1G) (B3U) (B2G) (B3U) (B3G) (B2U) (B2G) (AG) (B3G) (AG) (AU) (B1G) (B1U) (B2U) (B2G) (B3G) (B3G) (B2U) (B1U) (AU) (B2G) (B1U) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) 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) = -539.675691360 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 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 -0.000026754 -0.000000000 -0.001943146 2 6 -0.000026754 -0.000000000 0.001943146 3 6 -0.000980204 -0.000000000 -0.000092609 4 6 0.000964650 -0.000000000 0.000742563 5 6 0.000964650 -0.000000000 -0.000742563 6 6 -0.000980204 -0.000000000 0.000092609 7 1 0.000517772 0.000000000 -0.000288127 8 6 -0.000000000 0.000000000 0.000925029 9 6 -0.000964650 0.000000000 -0.000742563 10 6 -0.000964650 -0.000000000 0.000742563 11 6 0.000000000 0.000000000 -0.000925029 12 1 0.000000000 -0.000000000 0.000493609 13 6 0.000980204 -0.000000000 -0.000092609 14 6 0.000026754 -0.000000000 0.001943146 15 6 0.000026754 -0.000000000 -0.001943146 16 6 0.000980204 -0.000000000 0.000092609 17 1 -0.000517772 0.000000000 -0.000288127 18 1 0.000137989 0.000000000 0.000303830 19 1 0.000137989 0.000000000 -0.000303830 20 1 -0.000517772 -0.000000000 0.000288127 21 1 0.000000000 -0.000000000 -0.000493609 22 1 0.000517772 0.000000000 0.000288127 23 1 -0.000137989 0.000000000 -0.000303830 24 1 -0.000137989 0.000000000 0.000303830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943146 RMS 0.000634209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719022 RMS 0.000314808 Search for a local minimum. Step number 3 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.94D-04 DEPred=-6.42D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 8.4853D-01 2.0337D-01 Trust test= 1.08D+00 RLast= 6.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14479 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22000 0.22408 0.22573 Eigenvalues --- 0.23379 0.23851 0.24463 0.24621 0.25000 Eigenvalues --- 0.33701 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34926 Eigenvalues --- 0.35851 0.36065 0.38024 0.38424 0.38815 Eigenvalues --- 0.39455 0.40434 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41941 Eigenvalues --- 0.48188 RFO step: Lambda=-3.06060216D-05 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.14156. Iteration 1 RMS(Cart)= 0.00160728 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 3.34D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68305 0.00172 0.00188 0.00294 0.00482 2.68787 R2 2.57907 0.00018 -0.00178 0.00127 -0.00051 2.57856 R3 2.04776 -0.00003 0.00015 -0.00032 -0.00017 2.04760 R4 2.57907 0.00018 -0.00178 0.00127 -0.00051 2.57856 R5 2.04776 -0.00003 0.00015 -0.00032 -0.00017 2.04760 R6 2.69408 0.00061 0.00169 0.00011 0.00180 2.69588 R7 2.04844 0.00029 0.00026 0.00061 0.00087 2.04931 R8 2.72107 0.00064 0.00172 0.00035 0.00207 2.72314 R9 2.63947 -0.00040 -0.00115 -0.00044 -0.00159 2.63787 R10 2.69408 0.00061 0.00169 0.00011 0.00180 2.69588 R11 2.63947 -0.00040 -0.00115 -0.00044 -0.00159 2.63787 R12 2.04844 0.00029 0.00026 0.00061 0.00087 2.04931 R13 2.63947 -0.00040 -0.00115 -0.00044 -0.00159 2.63787 R14 2.04938 0.00049 0.00037 0.00118 0.00156 2.05094 R15 2.72107 0.00064 0.00172 0.00035 0.00207 2.72314 R16 2.69408 0.00061 0.00169 0.00011 0.00180 2.69588 R17 2.63947 -0.00040 -0.00115 -0.00044 -0.00159 2.63787 R18 2.69408 0.00061 0.00169 0.00011 0.00180 2.69588 R19 2.04938 0.00049 0.00037 0.00118 0.00156 2.05094 R20 2.57907 0.00018 -0.00178 0.00127 -0.00051 2.57856 R21 2.04844 0.00029 0.00026 0.00061 0.00087 2.04931 R22 2.68305 0.00172 0.00188 0.00294 0.00482 2.68787 R23 2.04776 -0.00003 0.00015 -0.00032 -0.00017 2.04760 R24 2.57907 0.00018 -0.00178 0.00127 -0.00051 2.57856 R25 2.04776 -0.00003 0.00015 -0.00032 -0.00017 2.04760 R26 2.04844 0.00029 0.00026 0.00061 0.00087 2.04931 A1 2.10260 -0.00010 -0.00021 -0.00010 -0.00031 2.10229 A2 2.08754 -0.00029 -0.00059 -0.00174 -0.00233 2.08521 A3 2.09304 0.00039 0.00080 0.00184 0.00264 2.09568 A4 2.10260 -0.00010 -0.00021 -0.00010 -0.00031 2.10229 A5 2.08754 -0.00029 -0.00059 -0.00174 -0.00233 2.08521 A6 2.09304 0.00039 0.00080 0.00184 0.00264 2.09568 A7 2.11097 0.00005 0.00110 -0.00060 0.00049 2.11146 A8 2.09785 0.00051 0.00072 0.00299 0.00371 2.10156 A9 2.07437 -0.00056 -0.00182 -0.00238 -0.00420 2.07017 A10 2.06961 0.00005 -0.00089 0.00070 -0.00018 2.06943 A11 2.13453 -0.00003 0.00169 -0.00123 0.00045 2.13498 A12 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A13 2.06961 0.00005 -0.00089 0.00070 -0.00018 2.06943 A14 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A15 2.13453 -0.00003 0.00169 -0.00123 0.00045 2.13498 A16 2.11097 0.00005 0.00110 -0.00060 0.00049 2.11146 A17 2.09785 0.00051 0.00072 0.00299 0.00371 2.10156 A18 2.07437 -0.00056 -0.00182 -0.00238 -0.00420 2.07017 A19 2.12510 0.00005 0.00160 -0.00106 0.00054 2.12564 A20 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A21 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A22 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A23 2.13453 -0.00003 0.00169 -0.00123 0.00045 2.13498 A24 2.06961 0.00005 -0.00089 0.00070 -0.00018 2.06943 A25 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A26 2.06961 0.00005 -0.00089 0.00070 -0.00018 2.06943 A27 2.13453 -0.00003 0.00169 -0.00123 0.00045 2.13498 A28 2.12510 0.00005 0.00160 -0.00106 0.00054 2.12564 A29 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A30 2.07904 -0.00002 -0.00080 0.00053 -0.00027 2.07877 A31 2.11097 0.00005 0.00110 -0.00060 0.00049 2.11146 A32 2.07437 -0.00056 -0.00182 -0.00238 -0.00420 2.07017 A33 2.09785 0.00051 0.00072 0.00299 0.00371 2.10156 A34 2.10260 -0.00010 -0.00021 -0.00010 -0.00031 2.10229 A35 2.09304 0.00039 0.00080 0.00184 0.00264 2.09568 A36 2.08754 -0.00029 -0.00059 -0.00174 -0.00233 2.08521 A37 2.10260 -0.00010 -0.00021 -0.00010 -0.00031 2.10229 A38 2.08754 -0.00029 -0.00059 -0.00174 -0.00233 2.08521 A39 2.09304 0.00039 0.00080 0.00184 0.00264 2.09568 A40 2.11097 0.00005 0.00110 -0.00060 0.00049 2.11146 A41 2.07437 -0.00056 -0.00182 -0.00238 -0.00420 2.07017 A42 2.09785 0.00051 0.00072 0.00299 0.00371 2.10156 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.007460 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-2.610671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052150 -0.000000 0.001070 2 6 0 0.052150 -0.000000 1.423430 3 6 0 1.228427 -0.000000 2.115001 4 6 0 2.481316 -0.000000 1.432761 5 6 0 2.481316 -0.000000 -0.008261 6 6 0 1.228427 -0.000000 -0.690501 7 1 0 1.227631 -0.000000 -1.774947 8 6 0 3.700960 0.000000 -0.687242 9 6 0 4.920603 0.000000 -0.008261 10 6 0 4.920603 0.000000 1.432761 11 6 0 3.700960 -0.000000 2.111742 12 1 0 3.700960 0.000000 3.197053 13 6 0 6.173492 0.000000 2.115001 14 6 0 7.349769 0.000000 1.423430 15 6 0 7.349769 0.000000 0.001070 16 6 0 6.173492 0.000000 -0.690501 17 1 0 6.174288 0.000000 -1.774947 18 1 0 8.293081 0.000000 -0.532056 19 1 0 8.293081 0.000000 1.956556 20 1 0 6.174288 0.000000 3.199447 21 1 0 3.700960 0.000000 -1.772553 22 1 0 1.227631 -0.000000 3.199447 23 1 0 -0.891162 -0.000000 1.956556 24 1 0 -0.891162 -0.000000 -0.532056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422360 0.000000 3 C 2.419159 1.364513 0.000000 4 C 2.819679 2.429184 1.426598 0.000000 5 C 2.429184 2.819679 2.465355 1.441023 0.000000 6 C 1.364513 2.419159 2.805501 2.465355 1.426598 7 H 2.129786 3.407546 3.889947 3.443998 2.166311 8 C 3.713163 4.215299 3.737109 2.445802 1.395903 9 C 4.868461 5.074600 4.259155 2.833137 2.439286 10 C 5.074600 4.868461 3.754679 2.439286 2.833137 11 C 4.215299 3.713163 2.472535 1.395903 2.445802 12 H 4.850579 4.057037 2.698936 2.144820 3.429514 13 C 6.476073 6.160284 4.945065 3.754679 4.259155 14 C 7.434941 7.297618 6.160284 4.868461 5.074600 15 C 7.297618 7.434941 6.476073 5.074600 4.868461 16 C 6.160284 6.476073 5.685464 4.259155 3.754679 17 H 6.374544 6.907256 6.292316 4.891568 4.093803 18 H 8.258157 8.469762 7.544285 6.134910 5.835321 19 H 8.469762 8.258157 7.066431 5.835321 6.134910 20 H 6.907256 6.374544 5.063356 4.093803 4.891568 21 H 4.057037 4.850579 4.607221 3.429514 2.144820 22 H 3.407546 2.129786 1.084447 2.166311 3.443998 23 H 2.171120 1.083541 2.125503 3.412912 3.903091 24 H 1.083541 2.171120 3.391101 3.903091 3.412912 6 7 8 9 10 6 C 0.000000 7 H 1.084447 0.000000 8 C 2.472535 2.701936 0.000000 9 C 3.754679 4.093803 1.395903 0.000000 10 C 4.259155 4.891568 2.445802 1.441023 0.000000 11 C 3.737109 4.606920 2.798985 2.445802 1.395903 12 H 4.607221 5.553210 3.884295 3.429514 2.144820 13 C 5.685464 6.292316 3.737109 2.465355 1.426598 14 C 6.476073 6.907256 4.215299 2.819679 2.429184 15 C 6.160284 6.374544 3.713163 2.429184 2.819679 16 C 4.945065 5.063356 2.472535 1.426598 2.465355 17 H 5.063356 4.946658 2.701936 2.166311 3.443998 18 H 7.066431 7.173937 4.594743 3.412912 3.903091 19 H 7.544285 7.990288 5.298797 3.903091 3.412912 20 H 6.292316 7.015270 4.606920 3.443998 2.166311 21 H 2.698936 2.473330 1.085311 2.144820 3.429514 22 H 3.889947 4.974394 4.606920 4.891568 4.093803 23 H 3.391101 4.291083 5.298797 6.134910 5.835321 24 H 2.125503 2.456432 4.594743 5.835321 6.134910 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 C 2.472535 2.698936 0.000000 14 C 3.713163 4.057037 1.364513 0.000000 15 C 4.215299 4.850579 2.419159 1.422360 0.000000 16 C 3.737109 4.607221 2.805501 2.419159 1.364513 17 H 4.606920 5.553210 3.889947 3.407546 2.129786 18 H 5.298797 5.915558 3.391101 2.171120 1.083541 19 H 4.594743 4.756723 2.125503 1.083541 2.171120 20 H 2.701936 2.473330 1.084447 2.129786 3.407546 21 H 3.884295 4.969606 4.607221 4.850579 4.057037 22 H 2.701936 2.473330 5.063356 6.374544 6.907256 23 H 4.594743 4.756723 7.066431 8.258157 8.469762 24 H 5.298797 5.915558 7.544285 8.469762 8.258157 16 17 18 19 20 16 C 0.000000 17 H 1.084447 0.000000 18 H 2.125503 2.456432 0.000000 19 H 3.391101 4.291083 2.488611 0.000000 20 H 3.889947 4.974394 4.291083 2.456432 0.000000 21 H 2.698936 2.473330 4.756723 5.915558 5.553210 22 H 6.292316 7.015270 7.990288 7.173937 4.946658 23 H 7.544285 7.990288 9.515435 9.184243 7.173937 24 H 7.066431 7.173937 9.184243 9.515435 7.990288 21 22 23 24 21 H 0.000000 22 H 5.553210 0.000000 23 H 5.915558 2.456432 0.000000 24 H 4.756723 4.291083 2.488611 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.648809 0.711180 2 6 0 0.000000 3.648809 -0.711180 3 6 0 -0.000000 2.472533 -1.402751 4 6 0 -0.000000 1.219643 -0.720511 5 6 0 -0.000000 1.219643 0.720511 6 6 0 -0.000000 2.472533 1.402751 7 1 0 0.000000 2.473329 2.487197 8 6 0 0.000000 0.000000 1.399492 9 6 0 -0.000000 -1.219643 0.720511 10 6 0 -0.000000 -1.219643 -0.720511 11 6 0 0.000000 0.000000 -1.399492 12 1 0 -0.000000 -0.000000 -2.484803 13 6 0 -0.000000 -2.472533 -1.402751 14 6 0 -0.000000 -3.648809 -0.711180 15 6 0 -0.000000 -3.648809 0.711180 16 6 0 -0.000000 -2.472533 1.402751 17 1 0 -0.000000 -2.473329 2.487197 18 1 0 0.000000 -4.592121 1.244306 19 1 0 0.000000 -4.592121 -1.244306 20 1 0 -0.000000 -2.473329 -2.487197 21 1 0 -0.000000 -0.000000 2.484803 22 1 0 0.000000 2.473329 -2.487197 23 1 0 0.000000 4.592121 -1.244306 24 1 0 0.000000 4.592121 1.244306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571879 0.4538329 0.3749502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 92 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of B1G symmetry. There are 33 symmetry adapted cartesian basis functions of B2G symmetry. There are 80 symmetry adapted cartesian basis functions of B3G symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 92 symmetry adapted cartesian basis functions of B1U symmetry. There are 80 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 84 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of B1G symmetry. There are 33 symmetry adapted basis functions of B2G symmetry. There are 74 symmetry adapted basis functions of B3G symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 84 symmetry adapted basis functions of B1U symmetry. There are 74 symmetry adapted basis functions of B2U symmetry. There are 33 symmetry adapted basis functions of B3U symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.5754004869 Hartrees. NAtoms= 24 NActive= 24 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 2.03D-06 NBF= 84 28 33 74 28 84 74 33 NBsUse= 432 1.00D-06 EigRej= 7.71D-07 NBFU= 83 28 33 72 28 82 73 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199564/Gau-601209.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 (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (B3G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2G) (B2U) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (AU) (B3U) (B3G) (B1U) (B2U) (B2G) (B1U) (AG) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B2G) (B2U) (AG) (B3G) (B3G) (AU) (B1U) (B1U) (AG) (AG) (B1U) (B3G) (B2U) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) (B2U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B3U) (B2U) (B3G) (B1G) (AG) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (B3G) (B1G) (B1U) (B3U) (AU) (B3G) (B3U) (B1U) (B2U) (AG) (B1G) (B2G) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B1U) (B2U) (B3G) (B2G) (B1G) (B3U) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B2G) (B3U) (AG) (B1G) (B1U) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (AU) (B1G) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B2U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3G) (AG) (B3U) (B3G) (B1G) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (AU) (B2G) (B1G) (AG) (AU) (B3U) (B2G) (B2U) (AG) (B1G) (B3U) (B1G) (B3U) (AG) (B1U) (B2U) (B2G) (AU) (B2U) (AG) (B2U) (B2G) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (B1U) (AU) (AG) (B2G) (B3U) (B1U) (B1G) (B3G) (B2G) (B2U) (B1G) (AU) (B3U) (AG) (B2U) (AG) (AU) (B2U) (B3U) (B1U) (AG) (B3G) (B2G) (AG) (B1G) (AU) (B1U) (B1G) (B3U) (B2G) (B3U) (B3G) (B2U) (B2G) (AG) (B3G) (AG) (AU) (B1G) (B1U) (B2U) (B2G) (B3G) (B3G) (B2U) (B1U) (AU) (B1U) (B2G) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) 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) = -539.675719691 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0044 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 0.000062809 -0.000000000 -0.000252582 2 6 0.000062809 -0.000000000 0.000252582 3 6 -0.000139770 -0.000000000 0.000020575 4 6 -0.000095127 -0.000000000 -0.000378343 5 6 -0.000095127 -0.000000000 0.000378343 6 6 -0.000139770 -0.000000000 -0.000020575 7 1 0.000080686 0.000000000 0.000001681 8 6 -0.000000000 0.000000000 -0.000271529 9 6 0.000095127 0.000000000 0.000378343 10 6 0.000095127 -0.000000000 -0.000378343 11 6 -0.000000000 0.000000000 0.000271529 12 1 0.000000000 -0.000000000 -0.000002443 13 6 0.000139770 -0.000000000 0.000020575 14 6 -0.000062809 -0.000000000 0.000252582 15 6 -0.000062809 -0.000000000 -0.000252582 16 6 0.000139770 -0.000000000 -0.000020575 17 1 -0.000080686 0.000000000 0.000001681 18 1 0.000056410 0.000000000 0.000103880 19 1 0.000056410 0.000000000 -0.000103880 20 1 -0.000080686 -0.000000000 -0.000001681 21 1 -0.000000000 -0.000000000 0.000002443 22 1 0.000080686 0.000000000 -0.000001681 23 1 -0.000056410 0.000000000 -0.000103880 24 1 -0.000056410 0.000000000 0.000103880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378343 RMS 0.000128506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202604 RMS 0.000060310 Search for a local minimum. Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.83D-05 DEPred=-2.61D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8916D-02 Trust test= 1.09D+00 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.12325 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16106 0.22000 0.22000 0.22446 0.22572 Eigenvalues --- 0.23610 0.23850 0.24463 0.24621 0.25000 Eigenvalues --- 0.34518 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34978 Eigenvalues --- 0.35852 0.36301 0.38026 0.38428 0.38769 Eigenvalues --- 0.38817 0.40434 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41791 0.43652 Eigenvalues --- 0.47285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.10368597D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15943 -0.15943 Iteration 1 RMS(Cart)= 0.00039224 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.01D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68787 0.00013 0.00077 -0.00026 0.00051 2.68838 R2 2.57856 -0.00002 -0.00008 -0.00006 -0.00014 2.57841 R3 2.04760 -0.00000 -0.00003 0.00001 -0.00002 2.04758 R4 2.57856 -0.00002 -0.00008 -0.00006 -0.00014 2.57841 R5 2.04760 -0.00000 -0.00003 0.00001 -0.00002 2.04758 R6 2.69588 0.00007 0.00029 -0.00004 0.00024 2.69612 R7 2.04931 -0.00000 0.00014 -0.00012 0.00002 2.04932 R8 2.72314 -0.00020 0.00033 -0.00077 -0.00044 2.72270 R9 2.63787 0.00019 -0.00025 0.00066 0.00041 2.63828 R10 2.69588 0.00007 0.00029 -0.00004 0.00024 2.69612 R11 2.63787 0.00019 -0.00025 0.00066 0.00041 2.63828 R12 2.04931 -0.00000 0.00014 -0.00012 0.00002 2.04932 R13 2.63787 0.00019 -0.00025 0.00066 0.00041 2.63828 R14 2.05094 -0.00000 0.00025 -0.00021 0.00004 2.05098 R15 2.72314 -0.00020 0.00033 -0.00077 -0.00044 2.72270 R16 2.69588 0.00007 0.00029 -0.00004 0.00024 2.69612 R17 2.63787 0.00019 -0.00025 0.00066 0.00041 2.63828 R18 2.69588 0.00007 0.00029 -0.00004 0.00024 2.69612 R19 2.05094 -0.00000 0.00025 -0.00021 0.00004 2.05098 R20 2.57856 -0.00002 -0.00008 -0.00006 -0.00014 2.57841 R21 2.04931 -0.00000 0.00014 -0.00012 0.00002 2.04932 R22 2.68787 0.00013 0.00077 -0.00026 0.00051 2.68838 R23 2.04760 -0.00000 -0.00003 0.00001 -0.00002 2.04758 R24 2.57856 -0.00002 -0.00008 -0.00006 -0.00014 2.57841 R25 2.04760 -0.00000 -0.00003 0.00001 -0.00002 2.04758 R26 2.04931 -0.00000 0.00014 -0.00012 0.00002 2.04932 A1 2.10229 -0.00002 -0.00005 0.00001 -0.00004 2.10225 A2 2.08521 -0.00011 -0.00037 -0.00051 -0.00088 2.08432 A3 2.09568 0.00013 0.00042 0.00050 0.00093 2.09661 A4 2.10229 -0.00002 -0.00005 0.00001 -0.00004 2.10225 A5 2.08521 -0.00011 -0.00037 -0.00051 -0.00088 2.08432 A6 2.09568 0.00013 0.00042 0.00050 0.00093 2.09661 A7 2.11146 -0.00002 0.00008 -0.00011 -0.00004 2.11142 A8 2.10156 0.00009 0.00059 0.00013 0.00072 2.10228 A9 2.07017 -0.00007 -0.00067 -0.00002 -0.00068 2.06948 A10 2.06943 0.00004 -0.00003 0.00011 0.00008 2.06951 A11 2.13498 -0.00005 0.00007 -0.00021 -0.00014 2.13484 A12 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A13 2.06943 0.00004 -0.00003 0.00011 0.00008 2.06951 A14 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A15 2.13498 -0.00005 0.00007 -0.00021 -0.00014 2.13484 A16 2.11146 -0.00002 0.00008 -0.00011 -0.00004 2.11142 A17 2.10156 0.00009 0.00059 0.00013 0.00072 2.10228 A18 2.07017 -0.00007 -0.00067 -0.00002 -0.00068 2.06948 A19 2.12564 -0.00003 0.00009 -0.00020 -0.00012 2.12552 A20 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A21 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A22 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A23 2.13498 -0.00005 0.00007 -0.00021 -0.00014 2.13484 A24 2.06943 0.00004 -0.00003 0.00011 0.00008 2.06951 A25 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A26 2.06943 0.00004 -0.00003 0.00011 0.00008 2.06951 A27 2.13498 -0.00005 0.00007 -0.00021 -0.00014 2.13484 A28 2.12564 -0.00003 0.00009 -0.00020 -0.00012 2.12552 A29 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A30 2.07877 0.00002 -0.00004 0.00010 0.00006 2.07883 A31 2.11146 -0.00002 0.00008 -0.00011 -0.00004 2.11142 A32 2.07017 -0.00007 -0.00067 -0.00002 -0.00068 2.06948 A33 2.10156 0.00009 0.00059 0.00013 0.00072 2.10228 A34 2.10229 -0.00002 -0.00005 0.00001 -0.00004 2.10225 A35 2.09568 0.00013 0.00042 0.00050 0.00093 2.09661 A36 2.08521 -0.00011 -0.00037 -0.00051 -0.00088 2.08432 A37 2.10229 -0.00002 -0.00005 0.00001 -0.00004 2.10225 A38 2.08521 -0.00011 -0.00037 -0.00051 -0.00088 2.08432 A39 2.09568 0.00013 0.00042 0.00050 0.00093 2.09661 A40 2.11146 -0.00002 0.00008 -0.00011 -0.00004 2.11142 A41 2.07017 -0.00007 -0.00067 -0.00002 -0.00068 2.06948 A42 2.10156 0.00009 0.00059 0.00013 0.00072 2.10228 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.051854D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4224 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3645 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3645 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4266 -DE/DX = 0.0001 ! ! R7 R(3,22) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.441 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.3959 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.4266 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.3959 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3959 -DE/DX = 0.0002 ! ! R14 R(8,21) 1.0853 -DE/DX = 0.0 ! ! R15 R(9,10) 1.441 -DE/DX = -0.0002 ! ! R16 R(9,16) 1.4266 -DE/DX = 0.0001 ! ! R17 R(10,11) 1.3959 -DE/DX = 0.0002 ! ! R18 R(10,13) 1.4266 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3645 -DE/DX = 0.0 ! ! R21 R(13,20) 1.0844 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4224 -DE/DX = 0.0001 ! ! R23 R(14,19) 1.0835 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3645 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0835 -DE/DX = 0.0 ! ! R26 R(16,17) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4526 -DE/DX = 0.0 ! ! A2 A(2,1,24) 119.4735 -DE/DX = -0.0001 ! ! A3 A(6,1,24) 120.0738 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.4526 -DE/DX = 0.0 ! ! A5 A(1,2,23) 119.4735 -DE/DX = -0.0001 ! ! A6 A(3,2,23) 120.0738 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.9776 -DE/DX = 0.0 ! ! A8 A(2,3,22) 120.4106 -DE/DX = 0.0001 ! ! A9 A(4,3,22) 118.6118 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.5697 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.3254 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 119.1049 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5697 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.1049 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.3254 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.9776 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4106 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 118.6118 -DE/DX = -0.0001 ! ! A19 A(5,8,9) 121.7902 -DE/DX = 0.0 ! ! A20 A(5,8,21) 119.1049 -DE/DX = 0.0 ! ! A21 A(9,8,21) 119.1049 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.1049 -DE/DX = 0.0 ! ! A23 A(8,9,16) 122.3254 -DE/DX = -0.0001 ! ! A24 A(10,9,16) 118.5697 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.1049 -DE/DX = 0.0 ! ! A26 A(9,10,13) 118.5697 -DE/DX = 0.0 ! ! A27 A(11,10,13) 122.3254 -DE/DX = -0.0001 ! ! A28 A(4,11,10) 121.7902 -DE/DX = 0.0 ! ! A29 A(4,11,12) 119.1049 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.1049 -DE/DX = 0.0 ! ! A31 A(10,13,14) 120.9776 -DE/DX = 0.0 ! ! A32 A(10,13,20) 118.6118 -DE/DX = -0.0001 ! ! A33 A(14,13,20) 120.4106 -DE/DX = 0.0001 ! ! A34 A(13,14,15) 120.4526 -DE/DX = 0.0 ! ! A35 A(13,14,19) 120.0738 -DE/DX = 0.0001 ! ! A36 A(15,14,19) 119.4735 -DE/DX = -0.0001 ! ! A37 A(14,15,16) 120.4526 -DE/DX = 0.0 ! ! A38 A(14,15,18) 119.4735 -DE/DX = -0.0001 ! ! A39 A(16,15,18) 120.0738 -DE/DX = 0.0001 ! ! A40 A(9,16,15) 120.9776 -DE/DX = 0.0 ! ! A41 A(9,16,17) 118.6118 -DE/DX = -0.0001 ! ! A42 A(15,16,17) 120.4106 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,23) 180.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(24,1,2,23) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(24,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(24,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,22) 180.0 -DE/DX = 0.0 ! ! D11 D(23,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(23,2,3,22) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(22,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(22,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,21) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,21) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,8,9,16) 180.0 -DE/DX = 0.0 ! ! D35 D(21,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(21,8,9,16) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(16,9,10,13) 0.0 -DE/DX = 0.0 ! ! D41 D(8,9,16,15) 180.0 -DE/DX = 0.0 ! ! D42 D(8,9,16,17) 0.0 -DE/DX = 0.0 ! ! D43 D(10,9,16,15) 0.0 -DE/DX = 0.0 ! ! D44 D(10,9,16,17) 180.0 -DE/DX = 0.0 ! ! D45 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D47 D(13,10,11,4) 180.0 -DE/DX = 0.0 ! ! D48 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! ! D49 D(9,10,13,14) 0.0 -DE/DX = 0.0 ! ! D50 D(9,10,13,20) 180.0 -DE/DX = 0.0 ! ! D51 D(11,10,13,14) 180.0 -DE/DX = 0.0 ! ! D52 D(11,10,13,20) 0.0 -DE/DX = 0.0 ! ! D53 D(10,13,14,15) 0.0 -DE/DX = 0.0 ! ! D54 D(10,13,14,19) 180.0 -DE/DX = 0.0 ! ! D55 D(20,13,14,15) 180.0 -DE/DX = 0.0 ! ! D56 D(20,13,14,19) 0.0 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D58 D(13,14,15,18) 180.0 -DE/DX = 0.0 ! ! D59 D(19,14,15,16) 180.0 -DE/DX = 0.0 ! ! D60 D(19,14,15,18) 0.0 -DE/DX = 0.0 ! ! D61 D(14,15,16,9) 0.0 -DE/DX = 0.0 ! ! D62 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D63 D(18,15,16,9) 180.0 -DE/DX = 0.0 ! ! D64 D(18,15,16,17) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052150 -0.000000 0.001070 2 6 0 0.052150 -0.000000 1.423430 3 6 0 1.228427 -0.000000 2.115001 4 6 0 2.481316 -0.000000 1.432761 5 6 0 2.481316 -0.000000 -0.008261 6 6 0 1.228427 -0.000000 -0.690501 7 1 0 1.227631 -0.000000 -1.774947 8 6 0 3.700960 0.000000 -0.687242 9 6 0 4.920603 0.000000 -0.008261 10 6 0 4.920603 0.000000 1.432761 11 6 0 3.700960 -0.000000 2.111742 12 1 0 3.700960 0.000000 3.197053 13 6 0 6.173492 0.000000 2.115001 14 6 0 7.349769 0.000000 1.423430 15 6 0 7.349769 0.000000 0.001070 16 6 0 6.173492 0.000000 -0.690501 17 1 0 6.174288 0.000000 -1.774947 18 1 0 8.293081 0.000000 -0.532056 19 1 0 8.293081 0.000000 1.956556 20 1 0 6.174288 0.000000 3.199447 21 1 0 3.700960 0.000000 -1.772553 22 1 0 1.227631 -0.000000 3.199447 23 1 0 -0.891162 -0.000000 1.956556 24 1 0 -0.891162 -0.000000 -0.532056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422360 0.000000 3 C 2.419159 1.364513 0.000000 4 C 2.819679 2.429184 1.426598 0.000000 5 C 2.429184 2.819679 2.465355 1.441023 0.000000 6 C 1.364513 2.419159 2.805501 2.465355 1.426598 7 H 2.129786 3.407546 3.889947 3.443998 2.166311 8 C 3.713163 4.215299 3.737109 2.445802 1.395903 9 C 4.868461 5.074600 4.259155 2.833137 2.439286 10 C 5.074600 4.868461 3.754679 2.439286 2.833137 11 C 4.215299 3.713163 2.472535 1.395903 2.445802 12 H 4.850579 4.057037 2.698936 2.144820 3.429514 13 C 6.476073 6.160284 4.945065 3.754679 4.259155 14 C 7.434941 7.297618 6.160284 4.868461 5.074600 15 C 7.297618 7.434941 6.476073 5.074600 4.868461 16 C 6.160284 6.476073 5.685464 4.259155 3.754679 17 H 6.374544 6.907256 6.292316 4.891568 4.093803 18 H 8.258157 8.469762 7.544285 6.134910 5.835321 19 H 8.469762 8.258157 7.066431 5.835321 6.134910 20 H 6.907256 6.374544 5.063356 4.093803 4.891568 21 H 4.057037 4.850579 4.607221 3.429514 2.144820 22 H 3.407546 2.129786 1.084447 2.166311 3.443998 23 H 2.171120 1.083541 2.125503 3.412912 3.903091 24 H 1.083541 2.171120 3.391101 3.903091 3.412912 6 7 8 9 10 6 C 0.000000 7 H 1.084447 0.000000 8 C 2.472535 2.701936 0.000000 9 C 3.754679 4.093803 1.395903 0.000000 10 C 4.259155 4.891568 2.445802 1.441023 0.000000 11 C 3.737109 4.606920 2.798985 2.445802 1.395903 12 H 4.607221 5.553210 3.884295 3.429514 2.144820 13 C 5.685464 6.292316 3.737109 2.465355 1.426598 14 C 6.476073 6.907256 4.215299 2.819679 2.429184 15 C 6.160284 6.374544 3.713163 2.429184 2.819679 16 C 4.945065 5.063356 2.472535 1.426598 2.465355 17 H 5.063356 4.946658 2.701936 2.166311 3.443998 18 H 7.066431 7.173937 4.594743 3.412912 3.903091 19 H 7.544285 7.990288 5.298797 3.903091 3.412912 20 H 6.292316 7.015270 4.606920 3.443998 2.166311 21 H 2.698936 2.473330 1.085311 2.144820 3.429514 22 H 3.889947 4.974394 4.606920 4.891568 4.093803 23 H 3.391101 4.291083 5.298797 6.134910 5.835321 24 H 2.125503 2.456432 4.594743 5.835321 6.134910 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 C 2.472535 2.698936 0.000000 14 C 3.713163 4.057037 1.364513 0.000000 15 C 4.215299 4.850579 2.419159 1.422360 0.000000 16 C 3.737109 4.607221 2.805501 2.419159 1.364513 17 H 4.606920 5.553210 3.889947 3.407546 2.129786 18 H 5.298797 5.915558 3.391101 2.171120 1.083541 19 H 4.594743 4.756723 2.125503 1.083541 2.171120 20 H 2.701936 2.473330 1.084447 2.129786 3.407546 21 H 3.884295 4.969606 4.607221 4.850579 4.057037 22 H 2.701936 2.473330 5.063356 6.374544 6.907256 23 H 4.594743 4.756723 7.066431 8.258157 8.469762 24 H 5.298797 5.915558 7.544285 8.469762 8.258157 16 17 18 19 20 16 C 0.000000 17 H 1.084447 0.000000 18 H 2.125503 2.456432 0.000000 19 H 3.391101 4.291083 2.488611 0.000000 20 H 3.889947 4.974394 4.291083 2.456432 0.000000 21 H 2.698936 2.473330 4.756723 5.915558 5.553210 22 H 6.292316 7.015270 7.990288 7.173937 4.946658 23 H 7.544285 7.990288 9.515435 9.184243 7.173937 24 H 7.066431 7.173937 9.184243 9.515435 7.990288 21 22 23 24 21 H 0.000000 22 H 5.553210 0.000000 23 H 5.915558 2.456432 0.000000 24 H 4.756723 4.291083 2.488611 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 3.648809 0.711180 2 6 0 0.000000 3.648809 -0.711180 3 6 0 -0.000000 2.472533 -1.402751 4 6 0 -0.000000 1.219643 -0.720511 5 6 0 -0.000000 1.219643 0.720511 6 6 0 -0.000000 2.472533 1.402751 7 1 0 -0.000000 2.473329 2.487197 8 6 0 0.000000 0.000000 1.399492 9 6 0 -0.000000 -1.219643 0.720511 10 6 0 -0.000000 -1.219643 -0.720511 11 6 0 0.000000 0.000000 -1.399492 12 1 0 -0.000000 -0.000000 -2.484803 13 6 0 -0.000000 -2.472533 -1.402751 14 6 0 -0.000000 -3.648809 -0.711180 15 6 0 -0.000000 -3.648809 0.711180 16 6 0 -0.000000 -2.472533 1.402751 17 1 0 -0.000000 -2.473329 2.487197 18 1 0 0.000000 -4.592121 1.244306 19 1 0 0.000000 -4.592121 -1.244306 20 1 0 -0.000000 -2.473329 -2.487197 21 1 0 -0.000000 0.000000 2.484803 22 1 0 0.000000 2.473329 -2.487197 23 1 0 0.000000 4.592121 -1.244306 24 1 0 0.000000 4.592121 1.244306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571879 0.4538329 0.3749502 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (B3G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2G) (B2U) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (B1U) (AG) (B2U) (B1G) (AU) (B3U) (B3G) (B1U) (B2U) (B2G) (B1U) (AG) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B2G) (B2U) (AG) (B3G) (B3G) (AU) (B1U) (B1U) (AG) (AG) (B1U) (B3G) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B3U) (B2U) (B3G) (B1G) (AG) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (B3G) (B1G) (B1U) (B3U) (AU) (B3G) (B3U) (B1U) (B2U) (AG) (B1G) (B2G) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B1U) (B2U) (B3G) (B2G) (B1G) (B3U) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B2G) (B3U) (AG) (B1G) (B1U) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (AU) (B1G) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B2U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3G) (AG) (B3U) (B3G) (B1G) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (AU) (B2G) (B1G) (AG) (AU) (B3U) (B2G) (B2U) (AG) (B1G) (B3U) (B1G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (AG) (B2U) (B2U) (B2G) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B3U) (B1U) (B1G) (B3G) (B2G) (B2U) (B1G) (AU) (B3U) (AG) (B2U) (AG) (AU) (B2U) (B3U) (B1U) (AG) (B3G) (B2G) (AG) (B1G) (AU) (B1U) (B1G) (B3U) (B2G) (B3U) (B3G) (B2U) (B2G) (AG) (B3G) (AG) (AU) (B1G) (B1U) (B2U) (B2G) (B3G) (B3G) (B2U) (B1U) (AU) (B1U) (B2G) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18843 -10.18841 -10.18803 -10.18800 -10.17940 Alpha occ. eigenvalues -- -10.17936 -10.17926 -10.17926 -10.17920 -10.17920 Alpha occ. eigenvalues -- -10.17853 -10.17853 -10.17817 -10.17817 -0.89004 Alpha occ. eigenvalues -- -0.85858 -0.80966 -0.79171 -0.75939 -0.74613 Alpha occ. eigenvalues -- -0.71111 -0.65229 -0.62408 -0.60777 -0.59813 Alpha occ. eigenvalues -- -0.54648 -0.53045 -0.51260 -0.47126 -0.47106 Alpha occ. eigenvalues -- -0.45799 -0.45445 -0.43213 -0.42188 -0.41586 Alpha occ. eigenvalues -- -0.40882 -0.39651 -0.38616 -0.37072 -0.35446 Alpha occ. eigenvalues -- -0.34488 -0.33431 -0.31303 -0.30779 -0.26628 Alpha occ. eigenvalues -- -0.24935 -0.20440 Alpha virt. eigenvalues -- -0.07377 -0.02696 -0.00992 0.00336 0.00795 Alpha virt. eigenvalues -- 0.00850 0.00978 0.02708 0.02827 0.04643 Alpha virt. eigenvalues -- 0.04753 0.04762 0.04832 0.05975 0.06077 Alpha virt. eigenvalues -- 0.06658 0.07076 0.07144 0.07245 0.09402 Alpha virt. eigenvalues -- 0.10138 0.10711 0.11246 0.11691 0.11899 Alpha virt. eigenvalues -- 0.12428 0.12993 0.13344 0.13462 0.14136 Alpha virt. eigenvalues -- 0.14208 0.15076 0.16147 0.16388 0.16400 Alpha virt. eigenvalues -- 0.17502 0.17958 0.18374 0.18763 0.18986 Alpha virt. eigenvalues -- 0.19084 0.19592 0.19603 0.19642 0.19967 Alpha virt. eigenvalues -- 0.20562 0.21226 0.21283 0.21301 0.21677 Alpha virt. eigenvalues -- 0.22105 0.22915 0.23765 0.24137 0.24159 Alpha virt. eigenvalues -- 0.24926 0.25381 0.25968 0.26838 0.27504 Alpha virt. eigenvalues -- 0.27784 0.27830 0.28067 0.29000 0.29921 Alpha virt. eigenvalues -- 0.30133 0.30206 0.31967 0.32625 0.32631 Alpha virt. eigenvalues -- 0.33527 0.33916 0.34207 0.35316 0.38519 Alpha virt. eigenvalues -- 0.38582 0.39583 0.44332 0.46727 0.46996 Alpha virt. eigenvalues -- 0.47264 0.47390 0.47531 0.48577 0.49645 Alpha virt. eigenvalues -- 0.49735 0.49848 0.50695 0.52604 0.52737 Alpha virt. eigenvalues -- 0.52911 0.53073 0.53379 0.53543 0.53787 Alpha virt. eigenvalues -- 0.55017 0.55399 0.55587 0.56474 0.57515 Alpha virt. eigenvalues -- 0.58061 0.58424 0.58459 0.58770 0.59331 Alpha virt. eigenvalues -- 0.62816 0.62968 0.63267 0.63904 0.65138 Alpha virt. eigenvalues -- 0.65408 0.65750 0.66140 0.66500 0.66832 Alpha virt. eigenvalues -- 0.68423 0.68430 0.68584 0.69674 0.70812 Alpha virt. eigenvalues -- 0.72635 0.72728 0.72872 0.74522 0.74850 Alpha virt. eigenvalues -- 0.75463 0.75659 0.76655 0.77000 0.77954 Alpha virt. eigenvalues -- 0.79600 0.79844 0.79906 0.80579 0.80671 Alpha virt. eigenvalues -- 0.81481 0.81586 0.82855 0.82902 0.83015 Alpha virt. eigenvalues -- 0.83564 0.84718 0.85828 0.86792 0.87956 Alpha virt. eigenvalues -- 0.88658 0.88968 0.89799 0.90092 0.91381 Alpha virt. eigenvalues -- 0.94955 0.95832 0.98496 0.99143 1.00532 Alpha virt. eigenvalues -- 1.03329 1.03387 1.04156 1.07350 1.09500 Alpha virt. eigenvalues -- 1.12549 1.13367 1.14333 1.15525 1.17277 Alpha virt. eigenvalues -- 1.17735 1.17894 1.18905 1.19143 1.22604 Alpha virt. eigenvalues -- 1.23046 1.23539 1.24836 1.24891 1.25219 Alpha virt. eigenvalues -- 1.25246 1.26962 1.29037 1.29850 1.30458 Alpha virt. eigenvalues -- 1.31350 1.31600 1.31665 1.31993 1.33453 Alpha virt. eigenvalues -- 1.34604 1.37109 1.38336 1.38632 1.41023 Alpha virt. eigenvalues -- 1.43333 1.43691 1.44479 1.50453 1.50615 Alpha virt. eigenvalues -- 1.51330 1.53297 1.54673 1.56596 1.56837 Alpha virt. eigenvalues -- 1.57155 1.58235 1.59713 1.59871 1.60736 Alpha virt. eigenvalues -- 1.61544 1.64044 1.68484 1.68969 1.72181 Alpha virt. eigenvalues -- 1.73990 1.76806 1.76899 1.83065 1.83549 Alpha virt. eigenvalues -- 1.85365 1.87542 1.89718 1.90331 1.91783 Alpha virt. eigenvalues -- 1.93666 1.95414 2.00622 2.01074 2.03512 Alpha virt. eigenvalues -- 2.08612 2.09120 2.13707 2.15454 2.16107 Alpha virt. eigenvalues -- 2.17468 2.24954 2.25312 2.35131 2.36390 Alpha virt. eigenvalues -- 2.38549 2.52418 2.54739 2.59011 2.59825 Alpha virt. eigenvalues -- 2.62809 2.63424 2.64083 2.65822 2.65884 Alpha virt. eigenvalues -- 2.67434 2.68265 2.68994 2.69090 2.71007 Alpha virt. eigenvalues -- 2.74806 2.76084 2.76601 2.77150 2.77775 Alpha virt. eigenvalues -- 2.79070 2.80626 2.81800 2.82548 2.83883 Alpha virt. eigenvalues -- 2.84500 2.84675 2.84792 2.88194 2.91588 Alpha virt. eigenvalues -- 2.92233 2.94235 3.05319 3.06462 3.06466 Alpha virt. eigenvalues -- 3.06747 3.08718 3.10117 3.10460 3.13446 Alpha virt. eigenvalues -- 3.13514 3.14534 3.14758 3.15715 3.16839 Alpha virt. eigenvalues -- 3.19374 3.23199 3.23455 3.24399 3.24648 Alpha virt. eigenvalues -- 3.25846 3.25876 3.26149 3.26622 3.28504 Alpha virt. eigenvalues -- 3.28790 3.28911 3.31501 3.33918 3.35144 Alpha virt. eigenvalues -- 3.36883 3.38449 3.41925 3.42770 3.44866 Alpha virt. eigenvalues -- 3.47179 3.47878 3.49288 3.51021 3.51528 Alpha virt. eigenvalues -- 3.52739 3.52897 3.53247 3.58116 3.58370 Alpha virt. eigenvalues -- 3.59268 3.59661 3.60663 3.62005 3.62043 Alpha virt. eigenvalues -- 3.63123 3.63210 3.64446 3.64504 3.65078 Alpha virt. eigenvalues -- 3.67042 3.67820 3.68682 3.68822 3.71144 Alpha virt. eigenvalues -- 3.72144 3.74896 3.75189 3.76009 3.76975 Alpha virt. eigenvalues -- 3.78717 3.79133 3.79810 3.80138 3.82820 Alpha virt. eigenvalues -- 3.84432 3.84984 3.85695 3.86846 3.91005 Alpha virt. eigenvalues -- 3.91927 3.94047 3.94889 3.96213 3.98059 Alpha virt. eigenvalues -- 3.98983 3.99661 4.01028 4.04013 4.05504 Alpha virt. eigenvalues -- 4.08444 4.11553 4.14973 4.23009 4.28867 Alpha virt. eigenvalues -- 4.30691 4.33608 4.35455 4.36062 4.59071 Alpha virt. eigenvalues -- 4.59289 4.60322 4.67879 4.74959 4.76306 Alpha virt. eigenvalues -- 4.82253 4.88908 5.23037 5.26289 5.28158 Alpha virt. eigenvalues -- 5.37493 23.61877 23.78500 23.95751 23.97415 Alpha virt. eigenvalues -- 23.98076 24.02996 24.05258 24.07644 24.08901 Alpha virt. eigenvalues -- 24.17167 24.24763 24.27794 24.28765 24.39029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141107 0.476314 -0.084272 0.030842 -0.243737 0.600058 2 C 0.476314 5.141107 0.600058 -0.243737 0.030842 -0.084272 3 C -0.084272 0.600058 5.347252 0.117166 0.412169 -0.130490 4 C 0.030842 -0.243737 0.117166 5.691069 -0.067583 0.412169 5 C -0.243737 0.030842 0.412169 -0.067583 5.691069 0.117166 6 C 0.600058 -0.084272 -0.130490 0.412169 0.117166 5.347252 7 H -0.028848 0.018543 -0.000440 0.005593 -0.056340 0.389307 8 C -0.048553 0.004970 0.066237 -0.195774 0.649123 -0.328972 9 C -0.015053 -0.008335 -0.070403 -0.435352 0.093572 -0.047406 10 C -0.008335 -0.015053 -0.047406 0.093572 -0.435352 -0.070403 11 C 0.004970 -0.048553 -0.328972 0.649123 -0.195774 0.066237 12 H 0.000078 0.006980 -0.006758 -0.047508 0.011659 -0.003478 13 C -0.008214 -0.004848 -0.046569 -0.047406 -0.070403 0.032167 14 C -0.001393 0.002769 -0.004848 -0.015053 -0.008335 -0.008214 15 C 0.002769 -0.001393 -0.008214 -0.008335 -0.015053 -0.004848 16 C -0.004848 -0.008214 0.032167 -0.070403 -0.047406 -0.046569 17 H -0.000069 0.000087 0.000338 0.002735 0.002421 0.000627 18 H -0.000007 0.000001 -0.000060 -0.000605 0.000501 0.000016 19 H 0.000001 -0.000007 0.000016 0.000501 -0.000605 -0.000060 20 H 0.000087 -0.000069 0.000627 0.002421 0.002735 0.000338 21 H 0.006980 0.000078 -0.003478 0.011659 -0.047508 -0.006758 22 H 0.018543 -0.028848 0.389307 -0.056340 0.005593 -0.000440 23 H -0.066851 0.400620 -0.018712 0.014593 -0.005754 0.009683 24 H 0.400620 -0.066851 0.009683 -0.005754 0.014593 -0.018712 7 8 9 10 11 12 1 C -0.028848 -0.048553 -0.015053 -0.008335 0.004970 0.000078 2 C 0.018543 0.004970 -0.008335 -0.015053 -0.048553 0.006980 3 C -0.000440 0.066237 -0.070403 -0.047406 -0.328972 -0.006758 4 C 0.005593 -0.195774 -0.435352 0.093572 0.649123 -0.047508 5 C -0.056340 0.649123 0.093572 -0.435352 -0.195774 0.011659 6 C 0.389307 -0.328972 -0.047406 -0.070403 0.066237 -0.003478 7 H 0.587243 -0.003187 0.002421 0.002735 -0.001540 0.000031 8 C -0.003187 5.385877 0.649123 -0.195774 -0.122457 0.001842 9 C 0.002421 0.649123 5.691069 -0.067583 -0.195774 0.011659 10 C 0.002735 -0.195774 -0.067583 5.691069 0.649123 -0.047508 11 C -0.001540 -0.122457 -0.195774 0.649123 5.385877 0.399069 12 H 0.000031 0.001842 0.011659 -0.047508 0.399069 0.580727 13 C 0.000338 0.066237 0.412169 0.117166 -0.328972 -0.006758 14 C 0.000087 0.004970 0.030842 -0.243737 -0.048553 0.006980 15 C -0.000069 -0.048553 -0.243737 0.030842 0.004970 0.000078 16 C 0.000627 -0.328972 0.117166 0.412169 0.066237 -0.003478 17 H 0.000015 -0.003187 -0.056340 0.005593 -0.001540 0.000031 18 H 0.000000 0.004901 0.014593 -0.005754 -0.001604 -0.000003 19 H -0.000000 -0.001604 -0.005754 0.014593 0.004901 -0.000050 20 H 0.000000 -0.001540 0.005593 -0.056340 -0.003187 0.006210 21 H 0.006210 0.399069 -0.047508 0.011659 0.001842 0.000091 22 H 0.000096 -0.001540 0.002735 0.002421 -0.003187 0.006210 23 H -0.000431 -0.001604 -0.000605 0.000501 0.004901 -0.000050 24 H -0.007515 0.004901 0.000501 -0.000605 -0.001604 -0.000003 13 14 15 16 17 18 1 C -0.008214 -0.001393 0.002769 -0.004848 -0.000069 -0.000007 2 C -0.004848 0.002769 -0.001393 -0.008214 0.000087 0.000001 3 C -0.046569 -0.004848 -0.008214 0.032167 0.000338 -0.000060 4 C -0.047406 -0.015053 -0.008335 -0.070403 0.002735 -0.000605 5 C -0.070403 -0.008335 -0.015053 -0.047406 0.002421 0.000501 6 C 0.032167 -0.008214 -0.004848 -0.046569 0.000627 0.000016 7 H 0.000338 0.000087 -0.000069 0.000627 0.000015 0.000000 8 C 0.066237 0.004970 -0.048553 -0.328972 -0.003187 0.004901 9 C 0.412169 0.030842 -0.243737 0.117166 -0.056340 0.014593 10 C 0.117166 -0.243737 0.030842 0.412169 0.005593 -0.005754 11 C -0.328972 -0.048553 0.004970 0.066237 -0.001540 -0.001604 12 H -0.006758 0.006980 0.000078 -0.003478 0.000031 -0.000003 13 C 5.347252 0.600058 -0.084272 -0.130490 -0.000440 0.009683 14 C 0.600058 5.141107 0.476314 -0.084272 0.018543 -0.066851 15 C -0.084272 0.476314 5.141107 0.600058 -0.028848 0.400620 16 C -0.130490 -0.084272 0.600058 5.347252 0.389307 -0.018712 17 H -0.000440 0.018543 -0.028848 0.389307 0.587243 -0.007515 18 H 0.009683 -0.066851 0.400620 -0.018712 -0.007515 0.591006 19 H -0.018712 0.400620 -0.066851 0.009683 -0.000431 -0.004581 20 H 0.389307 -0.028848 0.018543 -0.000440 0.000096 -0.000431 21 H -0.003478 0.000078 0.006980 -0.006758 0.006210 -0.000050 22 H 0.000627 -0.000069 0.000087 0.000338 0.000000 -0.000000 23 H 0.000016 -0.000007 0.000001 -0.000060 -0.000000 0.000000 24 H -0.000060 0.000001 -0.000007 0.000016 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000087 0.006980 0.018543 -0.066851 0.400620 2 C -0.000007 -0.000069 0.000078 -0.028848 0.400620 -0.066851 3 C 0.000016 0.000627 -0.003478 0.389307 -0.018712 0.009683 4 C 0.000501 0.002421 0.011659 -0.056340 0.014593 -0.005754 5 C -0.000605 0.002735 -0.047508 0.005593 -0.005754 0.014593 6 C -0.000060 0.000338 -0.006758 -0.000440 0.009683 -0.018712 7 H -0.000000 0.000000 0.006210 0.000096 -0.000431 -0.007515 8 C -0.001604 -0.001540 0.399069 -0.001540 -0.001604 0.004901 9 C -0.005754 0.005593 -0.047508 0.002735 -0.000605 0.000501 10 C 0.014593 -0.056340 0.011659 0.002421 0.000501 -0.000605 11 C 0.004901 -0.003187 0.001842 -0.003187 0.004901 -0.001604 12 H -0.000050 0.006210 0.000091 0.006210 -0.000050 -0.000003 13 C -0.018712 0.389307 -0.003478 0.000627 0.000016 -0.000060 14 C 0.400620 -0.028848 0.000078 -0.000069 -0.000007 0.000001 15 C -0.066851 0.018543 0.006980 0.000087 0.000001 -0.000007 16 C 0.009683 -0.000440 -0.006758 0.000338 -0.000060 0.000016 17 H -0.000431 0.000096 0.006210 0.000000 -0.000000 0.000000 18 H -0.004581 -0.000431 -0.000050 -0.000000 0.000000 -0.000000 19 H 0.591006 -0.007515 -0.000003 0.000000 -0.000000 0.000000 20 H -0.007515 0.587243 0.000031 0.000015 0.000000 -0.000000 21 H -0.000003 0.000031 0.580727 0.000031 -0.000003 -0.000050 22 H 0.000000 0.000015 0.000031 0.587243 -0.007515 -0.000431 23 H -0.000000 0.000000 -0.000003 -0.007515 0.591006 -0.004581 24 H 0.000000 -0.000000 -0.000050 -0.000431 -0.004581 0.591006 Mulliken charges: 1 1 C -0.172190 2 C -0.172190 3 C -0.224397 4 C 0.162406 5 C 0.162406 6 C -0.224397 7 H 0.085123 8 C 0.044467 9 C 0.162406 10 C 0.162406 11 C 0.044467 12 H 0.083945 13 C -0.224397 14 C -0.172190 15 C -0.172190 16 C -0.224397 17 H 0.085123 18 H 0.084852 19 H 0.084852 20 H 0.085123 21 H 0.083945 22 H 0.085123 23 H 0.084852 24 H 0.084852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087338 2 C -0.087338 3 C -0.139274 4 C 0.162406 5 C 0.162406 6 C -0.139274 8 C 0.128412 9 C 0.162406 10 C 0.162406 11 C 0.128412 13 C -0.139274 14 C -0.087338 15 C -0.087338 16 C -0.139274 Electronic spatial extent (au): = 2849.0460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5599 YY= -71.8521 ZZ= -72.1982 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0232 YY= 5.6847 ZZ= 5.3385 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7422 YYYY= -2857.3164 ZZZZ= -704.3843 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -613.8487 XXZZ= -163.4661 YYZZ= -607.2073 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.675754004869D+02 E-N=-2.786870762276D+03 KE= 5.373252598441D+02 Symmetry AG KE= 1.499876561436D+02 Symmetry B1G KE= 4.249665565896D+00 Symmetry B2G KE= 4.591631912767D+00 Symmetry B3G KE= 1.109557539270D+02 Symmetry AU KE= 2.249979678195D+00 Symmetry B1U KE= 1.452100512348D+02 Symmetry B2U KE= 1.161972742566D+02 Symmetry B3U KE= 3.883247125196D+00 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 C,10,B12,9,A11,8,D10,0 C,13,B13,10,A12,9,D11,0 C,14,B14,13,A13,10,D12,0 C,9,B15,8,A14,5,D13,0 H,16,B16,9,A15,8,D14,0 H,15,B17,16,A16,9,D15,0 H,14,B18,15,A17,16,D16,0 H,13,B19,14,A18,15,D17,0 H,8,B20,5,A19,6,D18,0 H,3,B21,4,A20,5,D19,0 H,2,B22,1,A21,6,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.42235994 B2=1.36451326 B3=1.42659802 B4=1.44102284 B5=1.36451326 B6=1.08444661 B7=1.39590282 B8=1.39590282 B9=1.44102284 B10=1.39590282 B11=1.08531051 B12=1.42659802 B13=1.36451326 B14=1.42235994 B15=1.42659802 B16=1.08444661 B17=1.08354101 B18=1.08354101 B19=1.08444661 B20=1.08531051 B21=1.08444661 B22=1.08354101 B23=1.08354101 A1=120.45263027 A2=120.977636 A3=118.56973373 A4=120.45263027 A5=120.41055901 A6=122.32538114 A7=121.79022974 A8=119.10488513 A9=119.10488513 A10=119.10488513 A11=118.56973373 A12=120.977636 A13=120.45263027 A14=122.32538114 A15=118.61180499 A16=120.07381978 A17=119.47354995 A18=120.41055901 A19=119.10488513 A20=118.61180499 A21=119.47354995 A22=119.47354995 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=0. D9=180. D10=180. D11=0. D12=0. D13=180. D14=0. D15=180. D16=180. D17=180. D18=0. D19=180. D20=180. D21=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C14H10\ESSELMAN\18-Jan- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C14H10 anthracene\\0,1\C,0.05 21504218,0.,0.0010700275\C,0.0521504218,0.,1.4234299725\C,1.2284269969 ,0.,2.1150005377\C,2.4813163359,0.,1.4327614198\C,2.4813163359,0.,-0.0 082614198\C,1.2284269969,0.,-0.6905005377\H,1.2276307072,0.,-1.7749468 534\C,3.7009595631,0.,-0.6872423421\C,4.9206027902,0.,-0.0082614198\C, 4.9206027902,0.,1.4327614198\C,3.7009595631,0.,2.1117423421\H,3.700959 5631,0.,3.1970528476\C,6.1734921293,0.,2.1150005377\C,7.3497687043,0., 1.4234299725\C,7.3497687043,0.,0.0010700275\C,6.1734921293,0.,-0.69050 05377\H,6.1742884189,0.,-1.7749468534\H,8.2930810077,0.,-0.5320556802\ H,8.2930810077,0.,1.9565556802\H,6.1742884189,0.,3.1994468534\H,3.7009 595631,0.,-1.7725528476\H,1.2276307072,0.,3.1994468534\H,-0.8911618815 ,0.,1.9565556802\H,-0.8911618815,0.,-0.5320556802\\Version=ES64L-G16Re vC.01\State=1-AG\HF=-539.6757197\RMSD=6.320e-09\RMSF=1.285e-04\Dipole= 0.,0.,0.\Quadrupole=4.2264036,-8.1954743,3.9690707,0.,0.,0.\PG=D02H [C 2"(H1C1.C1H1),SG(C12H8)]\\@ The archive entry for this job was punched. TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 14 minutes 13.2 seconds. Elapsed time: 0 days 0 hours 14 minutes 15.5 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 15:07:29 2025. 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-1704971/199564/Gau-601209.chk" ----------------- C14H10 anthracene ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0521504218,0.,0.0010700275 C,0,0.0521504218,0.,1.4234299725 C,0,1.2284269969,0.,2.1150005377 C,0,2.4813163359,0.,1.4327614198 C,0,2.4813163359,0.,-0.0082614198 C,0,1.2284269969,0.,-0.6905005377 H,0,1.2276307072,0.,-1.7749468534 C,0,3.7009595631,0.,-0.6872423421 C,0,4.9206027902,0.,-0.0082614198 C,0,4.9206027902,0.,1.4327614198 C,0,3.7009595631,0.,2.1117423421 H,0,3.7009595631,0.,3.1970528476 C,0,6.1734921293,0.,2.1150005377 C,0,7.3497687043,0.,1.4234299725 C,0,7.3497687043,0.,0.0010700275 C,0,6.1734921293,0.,-0.6905005377 H,0,6.1742884189,0.,-1.7749468534 H,0,8.2930810077,0.,-0.5320556802 H,0,8.2930810077,0.,1.9565556802 H,0,6.1742884189,0.,3.1994468534 H,0,3.7009595631,0.,-1.7725528476 H,0,1.2276307072,0.,3.1994468534 H,0,-0.8911618815,0.,1.9565556802 H,0,-0.8911618815,0.,-0.5320556802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4224 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3645 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3645 calculate D2E/DX2 analytically ! ! R5 R(2,23) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4266 calculate D2E/DX2 analytically ! ! R7 R(3,22) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.441 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3959 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4266 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3959 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3959 calculate D2E/DX2 analytically ! ! R14 R(8,21) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.441 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.4266 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3959 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.4266 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3645 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4224 calculate D2E/DX2 analytically ! ! R23 R(14,19) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.3645 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4526 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 119.4735 calculate D2E/DX2 analytically ! ! A3 A(6,1,24) 120.0738 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4526 calculate D2E/DX2 analytically ! ! A5 A(1,2,23) 119.4735 calculate D2E/DX2 analytically ! ! A6 A(3,2,23) 120.0738 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9776 calculate D2E/DX2 analytically ! ! A8 A(2,3,22) 120.4106 calculate D2E/DX2 analytically ! ! A9 A(4,3,22) 118.6118 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5697 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.3254 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.1049 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.5697 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.1049 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.3254 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9776 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.4106 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.6118 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 121.7902 calculate D2E/DX2 analytically ! ! A20 A(5,8,21) 119.1049 calculate D2E/DX2 analytically ! ! A21 A(9,8,21) 119.1049 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.1049 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 122.3254 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 118.5697 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 119.1049 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 118.5697 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 122.3254 calculate D2E/DX2 analytically ! ! A28 A(4,11,10) 121.7902 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 119.1049 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.1049 calculate D2E/DX2 analytically ! ! A31 A(10,13,14) 120.9776 calculate D2E/DX2 analytically ! ! A32 A(10,13,20) 118.6118 calculate D2E/DX2 analytically ! ! A33 A(14,13,20) 120.4106 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.4526 calculate D2E/DX2 analytically ! ! A35 A(13,14,19) 120.0738 calculate D2E/DX2 analytically ! ! A36 A(15,14,19) 119.4735 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 120.4526 calculate D2E/DX2 analytically ! ! A38 A(14,15,18) 119.4735 calculate D2E/DX2 analytically ! ! A39 A(16,15,18) 120.0738 calculate D2E/DX2 analytically ! ! A40 A(9,16,15) 120.9776 calculate D2E/DX2 analytically ! ! A41 A(9,16,17) 118.6118 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 120.4106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,23) 180.0 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,23) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(24,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(24,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,22) 180.0 calculate D2E/DX2 analytically ! ! D11 D(23,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(23,2,3,22) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(22,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(22,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,11,10) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,21) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,21) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(5,8,9,16) 180.0 calculate D2E/DX2 analytically ! ! D35 D(21,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(21,8,9,16) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(8,9,16,15) 180.0 calculate D2E/DX2 analytically ! ! D42 D(8,9,16,17) 0.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,16,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(10,9,16,17) 180.0 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D47 D(13,10,11,4) 180.0 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D49 D(9,10,13,14) 0.0 calculate D2E/DX2 analytically ! ! D50 D(9,10,13,20) 180.0 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,14) 180.0 calculate D2E/DX2 analytically ! ! D52 D(11,10,13,20) 0.0 calculate D2E/DX2 analytically ! ! D53 D(10,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D54 D(10,13,14,19) 180.0 calculate D2E/DX2 analytically ! ! D55 D(20,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D56 D(20,13,14,19) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,18) 180.0 calculate D2E/DX2 analytically ! ! D59 D(19,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D60 D(19,14,15,18) 0.0 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,9) 0.0 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,9) 180.0 calculate D2E/DX2 analytically ! ! D64 D(18,15,16,17) 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 0.052150 -0.000000 0.001070 2 6 0 0.052150 -0.000000 1.423430 3 6 0 1.228427 -0.000000 2.115001 4 6 0 2.481316 -0.000000 1.432761 5 6 0 2.481316 -0.000000 -0.008261 6 6 0 1.228427 -0.000000 -0.690501 7 1 0 1.227631 -0.000000 -1.774947 8 6 0 3.700960 0.000000 -0.687242 9 6 0 4.920603 0.000000 -0.008261 10 6 0 4.920603 0.000000 1.432761 11 6 0 3.700960 0.000000 2.111742 12 1 0 3.700960 0.000000 3.197053 13 6 0 6.173492 0.000000 2.115001 14 6 0 7.349769 0.000000 1.423430 15 6 0 7.349769 0.000000 0.001070 16 6 0 6.173492 0.000000 -0.690501 17 1 0 6.174288 0.000000 -1.774947 18 1 0 8.293081 0.000000 -0.532056 19 1 0 8.293081 0.000000 1.956556 20 1 0 6.174288 0.000000 3.199447 21 1 0 3.700960 0.000000 -1.772553 22 1 0 1.227631 -0.000000 3.199447 23 1 0 -0.891162 -0.000000 1.956556 24 1 0 -0.891162 -0.000000 -0.532056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422360 0.000000 3 C 2.419159 1.364513 0.000000 4 C 2.819679 2.429184 1.426598 0.000000 5 C 2.429184 2.819679 2.465355 1.441023 0.000000 6 C 1.364513 2.419159 2.805501 2.465355 1.426598 7 H 2.129786 3.407546 3.889947 3.443998 2.166311 8 C 3.713163 4.215299 3.737109 2.445802 1.395903 9 C 4.868461 5.074600 4.259155 2.833137 2.439286 10 C 5.074600 4.868461 3.754679 2.439286 2.833137 11 C 4.215299 3.713163 2.472535 1.395903 2.445802 12 H 4.850579 4.057037 2.698936 2.144820 3.429514 13 C 6.476073 6.160284 4.945065 3.754679 4.259155 14 C 7.434941 7.297618 6.160284 4.868461 5.074600 15 C 7.297618 7.434941 6.476073 5.074600 4.868461 16 C 6.160284 6.476073 5.685464 4.259155 3.754679 17 H 6.374544 6.907256 6.292316 4.891568 4.093803 18 H 8.258157 8.469762 7.544285 6.134910 5.835321 19 H 8.469762 8.258157 7.066431 5.835321 6.134910 20 H 6.907256 6.374544 5.063356 4.093803 4.891568 21 H 4.057037 4.850579 4.607221 3.429514 2.144820 22 H 3.407546 2.129786 1.084447 2.166311 3.443998 23 H 2.171120 1.083541 2.125503 3.412912 3.903091 24 H 1.083541 2.171120 3.391101 3.903091 3.412912 6 7 8 9 10 6 C 0.000000 7 H 1.084447 0.000000 8 C 2.472535 2.701936 0.000000 9 C 3.754679 4.093803 1.395903 0.000000 10 C 4.259155 4.891568 2.445802 1.441023 0.000000 11 C 3.737109 4.606920 2.798985 2.445802 1.395903 12 H 4.607221 5.553210 3.884295 3.429514 2.144820 13 C 5.685464 6.292316 3.737109 2.465355 1.426598 14 C 6.476073 6.907256 4.215299 2.819679 2.429184 15 C 6.160284 6.374544 3.713163 2.429184 2.819679 16 C 4.945065 5.063356 2.472535 1.426598 2.465355 17 H 5.063356 4.946658 2.701936 2.166311 3.443998 18 H 7.066431 7.173937 4.594743 3.412912 3.903091 19 H 7.544285 7.990288 5.298797 3.903091 3.412912 20 H 6.292316 7.015270 4.606920 3.443998 2.166311 21 H 2.698936 2.473330 1.085311 2.144820 3.429514 22 H 3.889947 4.974394 4.606920 4.891568 4.093803 23 H 3.391101 4.291083 5.298797 6.134910 5.835321 24 H 2.125503 2.456432 4.594743 5.835321 6.134910 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 C 2.472535 2.698936 0.000000 14 C 3.713163 4.057037 1.364513 0.000000 15 C 4.215299 4.850579 2.419159 1.422360 0.000000 16 C 3.737109 4.607221 2.805501 2.419159 1.364513 17 H 4.606920 5.553210 3.889947 3.407546 2.129786 18 H 5.298797 5.915558 3.391101 2.171120 1.083541 19 H 4.594743 4.756723 2.125503 1.083541 2.171120 20 H 2.701936 2.473330 1.084447 2.129786 3.407546 21 H 3.884295 4.969606 4.607221 4.850579 4.057037 22 H 2.701936 2.473330 5.063356 6.374544 6.907256 23 H 4.594743 4.756723 7.066431 8.258157 8.469762 24 H 5.298797 5.915558 7.544285 8.469762 8.258157 16 17 18 19 20 16 C 0.000000 17 H 1.084447 0.000000 18 H 2.125503 2.456432 0.000000 19 H 3.391101 4.291083 2.488611 0.000000 20 H 3.889947 4.974394 4.291083 2.456432 0.000000 21 H 2.698936 2.473330 4.756723 5.915558 5.553210 22 H 6.292316 7.015270 7.990288 7.173937 4.946658 23 H 7.544285 7.990288 9.515435 9.184243 7.173937 24 H 7.066431 7.173937 9.184243 9.515435 7.990288 21 22 23 24 21 H 0.000000 22 H 5.553210 0.000000 23 H 5.915558 2.456432 0.000000 24 H 4.756723 4.291083 2.488611 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 3.648809 0.711180 2 6 0 0.000000 3.648809 -0.711180 3 6 0 -0.000000 2.472533 -1.402751 4 6 0 -0.000000 1.219643 -0.720511 5 6 0 -0.000000 1.219643 0.720511 6 6 0 -0.000000 2.472533 1.402751 7 1 0 -0.000000 2.473329 2.487197 8 6 0 -0.000000 0.000000 1.399492 9 6 0 -0.000000 -1.219643 0.720511 10 6 0 -0.000000 -1.219643 -0.720511 11 6 0 0.000000 0.000000 -1.399492 12 1 0 0.000000 -0.000000 -2.484803 13 6 0 -0.000000 -2.472533 -1.402751 14 6 0 -0.000000 -3.648809 -0.711180 15 6 0 -0.000000 -3.648809 0.711180 16 6 0 -0.000000 -2.472533 1.402751 17 1 0 -0.000000 -2.473329 2.487197 18 1 0 0.000000 -4.592121 1.244306 19 1 0 0.000000 -4.592121 -1.244306 20 1 0 -0.000000 -2.473329 -2.487197 21 1 0 -0.000000 0.000000 2.484803 22 1 0 0.000000 2.473329 -2.487197 23 1 0 0.000000 4.592121 -1.244306 24 1 0 0.000000 4.592121 1.244306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571879 0.4538329 0.3749502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 92 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of B1G symmetry. There are 33 symmetry adapted cartesian basis functions of B2G symmetry. There are 80 symmetry adapted cartesian basis functions of B3G symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 92 symmetry adapted cartesian basis functions of B1U symmetry. There are 80 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 84 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of B1G symmetry. There are 33 symmetry adapted basis functions of B2G symmetry. There are 74 symmetry adapted basis functions of B3G symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 84 symmetry adapted basis functions of B1U symmetry. There are 74 symmetry adapted basis functions of B2U symmetry. There are 33 symmetry adapted basis functions of B3U symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.5754004869 Hartrees. NAtoms= 24 NActive= 24 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 438 RedAO= T EigKep= 2.03D-06 NBF= 84 28 33 74 28 84 74 33 NBsUse= 432 1.00D-06 EigRej= 7.71D-07 NBFU= 83 28 33 72 28 82 73 33 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199564/Gau-601209.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 (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (B3G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2G) (B2U) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (B1U) (AG) (B2U) (B1G) (AU) (B3U) (B3G) (B1U) (B2U) (B2G) (B1U) (AG) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B2G) (B2U) (AG) (B3G) (B3G) (AU) (B1U) (B1U) (AG) (AG) (B1U) (B3G) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B3U) (B2U) (B3G) (B1G) (AG) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (B3G) (B1G) (B1U) (B3U) (AU) (B3G) (B3U) (B1U) (B2U) (AG) (B1G) (B2G) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B1U) (B2U) (B3G) (B2G) (B1G) (B3U) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B2G) (B3U) (AG) (B1G) (B1U) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (AU) (B1G) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B2U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3G) (AG) (B3U) (B3G) (B1G) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (AU) (B2G) (B1G) (AG) (AU) (B3U) (B2G) (B2U) (AG) (B1G) (B3U) (B1G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (AG) (B2U) (B2U) (B2G) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B3U) (B1U) (B1G) (B3G) (B2G) (B2U) (B1G) (AU) (B3U) (AG) (B2U) (AG) (AU) (B2U) (B3U) (B1U) (AG) (B3G) (B2G) (AG) (B1G) (AU) (B1U) (B1G) (B3U) (B2G) (B3U) (B3G) (B2U) (B2G) (AG) (B3G) (AG) (AU) (B1G) (B1U) (B2U) (B2G) (B3G) (B3G) (B2U) (B1U) (AU) (B1U) (B2G) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) 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) = -539.675719691 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 432 NBasis= 438 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 432 NOA= 47 NOB= 47 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.11604943D+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 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.54D-14 4.17D-09 XBig12= 5.57D+02 1.60D+01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.54D-14 4.17D-09 XBig12= 1.38D+02 3.59D+00. 24 vectors produced by pass 2 Test12= 7.54D-14 4.17D-09 XBig12= 1.22D+01 6.61D-01. 24 vectors produced by pass 3 Test12= 7.54D-14 4.17D-09 XBig12= 3.28D-01 8.25D-02. 24 vectors produced by pass 4 Test12= 7.54D-14 4.17D-09 XBig12= 8.04D-03 1.76D-02. 24 vectors produced by pass 5 Test12= 7.54D-14 4.17D-09 XBig12= 9.97D-05 1.13D-03. 24 vectors produced by pass 6 Test12= 7.54D-14 4.17D-09 XBig12= 1.27D-06 1.16D-04. 17 vectors produced by pass 7 Test12= 7.54D-14 4.17D-09 XBig12= 7.18D-09 9.95D-06. 5 vectors produced by pass 8 Test12= 7.54D-14 4.17D-09 XBig12= 2.23D-11 5.08D-07. 2 vectors produced by pass 9 Test12= 7.54D-14 4.17D-09 XBig12= 8.36D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 192 with 24 vectors. Isotropic polarizability for W= 0.000000 180.13 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 (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (B3G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2G) (B2U) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (B1U) (AG) (B2U) (B1G) (AU) (B3U) (B3G) (B1U) (B2U) (B2G) (B1U) (AG) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B2G) (B2U) (AG) (B3G) (B3G) (AU) (B1U) (B1U) (AG) (AG) (B1U) (B3G) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B3U) (B2U) (B3G) (B1G) (AG) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (B3G) (B1G) (B1U) (B3U) (AU) (B3G) (B3U) (B1U) (B2U) (AG) (B1G) (B2G) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B1U) (B2U) (B3G) (B2G) (B1G) (B3U) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B2G) (B3U) (AG) (B1G) (B1U) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (AU) (B1G) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B2U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3G) (AG) (B3U) (B3G) (B1G) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (AU) (B2G) (B1G) (AG) (AU) (B3U) (B2G) (B2U) (AG) (B1G) (B3U) (B1G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (AG) (B2U) (B2U) (B2G) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B3U) (B1U) (B1G) (B3G) (B2G) (B2U) (B1G) (AU) (B3U) (AG) (B2U) (AG) (AU) (B2U) (B3U) (B1U) (AG) (B3G) (B2G) (AG) (B1G) (AU) (B1U) (B1G) (B3U) (B2G) (B3U) (B3G) (B2U) (B2G) (AG) (B3G) (AG) (AU) (B1G) (B1U) (B2U) (B2G) (B3G) (B3G) (B2U) (B1U) (AU) (B1U) (B2G) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18843 -10.18841 -10.18803 -10.18800 -10.17940 Alpha occ. eigenvalues -- -10.17936 -10.17926 -10.17926 -10.17920 -10.17920 Alpha occ. eigenvalues -- -10.17853 -10.17853 -10.17817 -10.17817 -0.89004 Alpha occ. eigenvalues -- -0.85858 -0.80966 -0.79171 -0.75939 -0.74613 Alpha occ. eigenvalues -- -0.71111 -0.65229 -0.62408 -0.60777 -0.59813 Alpha occ. eigenvalues -- -0.54648 -0.53045 -0.51260 -0.47126 -0.47106 Alpha occ. eigenvalues -- -0.45799 -0.45445 -0.43213 -0.42188 -0.41586 Alpha occ. eigenvalues -- -0.40882 -0.39651 -0.38616 -0.37072 -0.35446 Alpha occ. eigenvalues -- -0.34488 -0.33431 -0.31303 -0.30779 -0.26628 Alpha occ. eigenvalues -- -0.24935 -0.20440 Alpha virt. eigenvalues -- -0.07377 -0.02696 -0.00992 0.00336 0.00795 Alpha virt. eigenvalues -- 0.00850 0.00978 0.02708 0.02827 0.04643 Alpha virt. eigenvalues -- 0.04753 0.04762 0.04832 0.05975 0.06077 Alpha virt. eigenvalues -- 0.06658 0.07076 0.07144 0.07245 0.09402 Alpha virt. eigenvalues -- 0.10138 0.10711 0.11246 0.11691 0.11899 Alpha virt. eigenvalues -- 0.12428 0.12993 0.13344 0.13462 0.14136 Alpha virt. eigenvalues -- 0.14208 0.15076 0.16147 0.16388 0.16400 Alpha virt. eigenvalues -- 0.17502 0.17958 0.18374 0.18763 0.18986 Alpha virt. eigenvalues -- 0.19084 0.19592 0.19603 0.19642 0.19967 Alpha virt. eigenvalues -- 0.20562 0.21226 0.21283 0.21301 0.21677 Alpha virt. eigenvalues -- 0.22105 0.22915 0.23765 0.24137 0.24159 Alpha virt. eigenvalues -- 0.24926 0.25381 0.25968 0.26838 0.27504 Alpha virt. eigenvalues -- 0.27784 0.27830 0.28067 0.29000 0.29921 Alpha virt. eigenvalues -- 0.30133 0.30206 0.31967 0.32625 0.32631 Alpha virt. eigenvalues -- 0.33527 0.33916 0.34207 0.35316 0.38519 Alpha virt. eigenvalues -- 0.38582 0.39583 0.44332 0.46727 0.46996 Alpha virt. eigenvalues -- 0.47264 0.47390 0.47531 0.48577 0.49645 Alpha virt. eigenvalues -- 0.49735 0.49848 0.50695 0.52604 0.52737 Alpha virt. eigenvalues -- 0.52911 0.53073 0.53379 0.53543 0.53787 Alpha virt. eigenvalues -- 0.55017 0.55399 0.55587 0.56474 0.57515 Alpha virt. eigenvalues -- 0.58061 0.58424 0.58459 0.58770 0.59331 Alpha virt. eigenvalues -- 0.62816 0.62968 0.63267 0.63904 0.65138 Alpha virt. eigenvalues -- 0.65408 0.65750 0.66140 0.66500 0.66832 Alpha virt. eigenvalues -- 0.68423 0.68430 0.68584 0.69674 0.70812 Alpha virt. eigenvalues -- 0.72635 0.72728 0.72872 0.74522 0.74850 Alpha virt. eigenvalues -- 0.75463 0.75659 0.76655 0.77000 0.77954 Alpha virt. eigenvalues -- 0.79600 0.79844 0.79906 0.80579 0.80671 Alpha virt. eigenvalues -- 0.81481 0.81586 0.82855 0.82902 0.83015 Alpha virt. eigenvalues -- 0.83564 0.84718 0.85828 0.86792 0.87956 Alpha virt. eigenvalues -- 0.88658 0.88968 0.89799 0.90092 0.91381 Alpha virt. eigenvalues -- 0.94955 0.95832 0.98496 0.99143 1.00532 Alpha virt. eigenvalues -- 1.03329 1.03387 1.04156 1.07350 1.09500 Alpha virt. eigenvalues -- 1.12549 1.13367 1.14333 1.15525 1.17277 Alpha virt. eigenvalues -- 1.17735 1.17894 1.18905 1.19143 1.22604 Alpha virt. eigenvalues -- 1.23046 1.23539 1.24836 1.24891 1.25219 Alpha virt. eigenvalues -- 1.25246 1.26962 1.29037 1.29850 1.30458 Alpha virt. eigenvalues -- 1.31350 1.31600 1.31665 1.31993 1.33453 Alpha virt. eigenvalues -- 1.34604 1.37109 1.38336 1.38632 1.41023 Alpha virt. eigenvalues -- 1.43333 1.43691 1.44479 1.50453 1.50615 Alpha virt. eigenvalues -- 1.51330 1.53297 1.54674 1.56596 1.56837 Alpha virt. eigenvalues -- 1.57155 1.58235 1.59713 1.59871 1.60736 Alpha virt. eigenvalues -- 1.61544 1.64044 1.68484 1.68969 1.72181 Alpha virt. eigenvalues -- 1.73990 1.76806 1.76899 1.83065 1.83549 Alpha virt. eigenvalues -- 1.85365 1.87542 1.89718 1.90331 1.91783 Alpha virt. eigenvalues -- 1.93666 1.95414 2.00622 2.01074 2.03512 Alpha virt. eigenvalues -- 2.08612 2.09120 2.13707 2.15454 2.16107 Alpha virt. eigenvalues -- 2.17468 2.24954 2.25312 2.35131 2.36390 Alpha virt. eigenvalues -- 2.38549 2.52418 2.54739 2.59011 2.59825 Alpha virt. eigenvalues -- 2.62809 2.63424 2.64083 2.65822 2.65884 Alpha virt. eigenvalues -- 2.67434 2.68266 2.68994 2.69090 2.71007 Alpha virt. eigenvalues -- 2.74806 2.76084 2.76601 2.77150 2.77775 Alpha virt. eigenvalues -- 2.79070 2.80626 2.81800 2.82548 2.83883 Alpha virt. eigenvalues -- 2.84500 2.84675 2.84792 2.88194 2.91588 Alpha virt. eigenvalues -- 2.92233 2.94235 3.05319 3.06462 3.06466 Alpha virt. eigenvalues -- 3.06747 3.08718 3.10117 3.10460 3.13446 Alpha virt. eigenvalues -- 3.13514 3.14534 3.14758 3.15715 3.16839 Alpha virt. eigenvalues -- 3.19374 3.23199 3.23455 3.24399 3.24648 Alpha virt. eigenvalues -- 3.25846 3.25876 3.26149 3.26622 3.28504 Alpha virt. eigenvalues -- 3.28790 3.28911 3.31501 3.33918 3.35144 Alpha virt. eigenvalues -- 3.36883 3.38449 3.41925 3.42770 3.44866 Alpha virt. eigenvalues -- 3.47179 3.47878 3.49288 3.51021 3.51528 Alpha virt. eigenvalues -- 3.52739 3.52897 3.53247 3.58116 3.58370 Alpha virt. eigenvalues -- 3.59268 3.59661 3.60663 3.62005 3.62043 Alpha virt. eigenvalues -- 3.63123 3.63210 3.64446 3.64504 3.65078 Alpha virt. eigenvalues -- 3.67042 3.67820 3.68682 3.68822 3.71144 Alpha virt. eigenvalues -- 3.72144 3.74896 3.75189 3.76009 3.76975 Alpha virt. eigenvalues -- 3.78717 3.79133 3.79810 3.80138 3.82820 Alpha virt. eigenvalues -- 3.84432 3.84984 3.85695 3.86846 3.91005 Alpha virt. eigenvalues -- 3.91927 3.94047 3.94889 3.96213 3.98059 Alpha virt. eigenvalues -- 3.98983 3.99661 4.01028 4.04013 4.05504 Alpha virt. eigenvalues -- 4.08444 4.11553 4.14973 4.23009 4.28867 Alpha virt. eigenvalues -- 4.30691 4.33608 4.35455 4.36062 4.59071 Alpha virt. eigenvalues -- 4.59289 4.60322 4.67879 4.74959 4.76306 Alpha virt. eigenvalues -- 4.82253 4.88908 5.23037 5.26289 5.28158 Alpha virt. eigenvalues -- 5.37493 23.61877 23.78500 23.95751 23.97415 Alpha virt. eigenvalues -- 23.98076 24.02996 24.05258 24.07644 24.08901 Alpha virt. eigenvalues -- 24.17167 24.24763 24.27794 24.28765 24.39029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141106 0.476314 -0.084272 0.030842 -0.243737 0.600058 2 C 0.476314 5.141106 0.600058 -0.243737 0.030842 -0.084272 3 C -0.084272 0.600058 5.347252 0.117165 0.412170 -0.130490 4 C 0.030842 -0.243737 0.117165 5.691069 -0.067583 0.412170 5 C -0.243737 0.030842 0.412170 -0.067583 5.691069 0.117165 6 C 0.600058 -0.084272 -0.130490 0.412170 0.117165 5.347252 7 H -0.028848 0.018543 -0.000440 0.005593 -0.056340 0.389307 8 C -0.048553 0.004970 0.066237 -0.195774 0.649123 -0.328972 9 C -0.015053 -0.008335 -0.070403 -0.435352 0.093572 -0.047406 10 C -0.008335 -0.015053 -0.047406 0.093572 -0.435352 -0.070403 11 C 0.004970 -0.048553 -0.328972 0.649123 -0.195774 0.066237 12 H 0.000078 0.006980 -0.006758 -0.047508 0.011659 -0.003478 13 C -0.008214 -0.004848 -0.046569 -0.047406 -0.070403 0.032167 14 C -0.001393 0.002769 -0.004848 -0.015053 -0.008335 -0.008214 15 C 0.002769 -0.001393 -0.008214 -0.008335 -0.015053 -0.004848 16 C -0.004848 -0.008214 0.032167 -0.070403 -0.047406 -0.046569 17 H -0.000069 0.000087 0.000338 0.002735 0.002421 0.000627 18 H -0.000007 0.000001 -0.000060 -0.000605 0.000501 0.000016 19 H 0.000001 -0.000007 0.000016 0.000501 -0.000605 -0.000060 20 H 0.000087 -0.000069 0.000627 0.002421 0.002735 0.000338 21 H 0.006980 0.000078 -0.003478 0.011659 -0.047508 -0.006758 22 H 0.018543 -0.028848 0.389307 -0.056340 0.005593 -0.000440 23 H -0.066851 0.400620 -0.018712 0.014593 -0.005754 0.009683 24 H 0.400620 -0.066851 0.009683 -0.005754 0.014593 -0.018712 7 8 9 10 11 12 1 C -0.028848 -0.048553 -0.015053 -0.008335 0.004970 0.000078 2 C 0.018543 0.004970 -0.008335 -0.015053 -0.048553 0.006980 3 C -0.000440 0.066237 -0.070403 -0.047406 -0.328972 -0.006758 4 C 0.005593 -0.195774 -0.435352 0.093572 0.649123 -0.047508 5 C -0.056340 0.649123 0.093572 -0.435352 -0.195774 0.011659 6 C 0.389307 -0.328972 -0.047406 -0.070403 0.066237 -0.003478 7 H 0.587243 -0.003187 0.002421 0.002735 -0.001540 0.000031 8 C -0.003187 5.385877 0.649123 -0.195774 -0.122457 0.001842 9 C 0.002421 0.649123 5.691069 -0.067583 -0.195774 0.011659 10 C 0.002735 -0.195774 -0.067583 5.691069 0.649123 -0.047508 11 C -0.001540 -0.122457 -0.195774 0.649123 5.385877 0.399069 12 H 0.000031 0.001842 0.011659 -0.047508 0.399069 0.580727 13 C 0.000338 0.066237 0.412170 0.117165 -0.328972 -0.006758 14 C 0.000087 0.004970 0.030842 -0.243737 -0.048553 0.006980 15 C -0.000069 -0.048553 -0.243737 0.030842 0.004970 0.000078 16 C 0.000627 -0.328972 0.117165 0.412170 0.066237 -0.003478 17 H 0.000015 -0.003187 -0.056340 0.005593 -0.001540 0.000031 18 H 0.000000 0.004901 0.014593 -0.005754 -0.001604 -0.000003 19 H -0.000000 -0.001604 -0.005754 0.014593 0.004901 -0.000050 20 H 0.000000 -0.001540 0.005593 -0.056340 -0.003187 0.006210 21 H 0.006210 0.399069 -0.047508 0.011659 0.001842 0.000091 22 H 0.000096 -0.001540 0.002735 0.002421 -0.003187 0.006210 23 H -0.000431 -0.001604 -0.000605 0.000501 0.004901 -0.000050 24 H -0.007515 0.004901 0.000501 -0.000605 -0.001604 -0.000003 13 14 15 16 17 18 1 C -0.008214 -0.001393 0.002769 -0.004848 -0.000069 -0.000007 2 C -0.004848 0.002769 -0.001393 -0.008214 0.000087 0.000001 3 C -0.046569 -0.004848 -0.008214 0.032167 0.000338 -0.000060 4 C -0.047406 -0.015053 -0.008335 -0.070403 0.002735 -0.000605 5 C -0.070403 -0.008335 -0.015053 -0.047406 0.002421 0.000501 6 C 0.032167 -0.008214 -0.004848 -0.046569 0.000627 0.000016 7 H 0.000338 0.000087 -0.000069 0.000627 0.000015 0.000000 8 C 0.066237 0.004970 -0.048553 -0.328972 -0.003187 0.004901 9 C 0.412170 0.030842 -0.243737 0.117165 -0.056340 0.014593 10 C 0.117165 -0.243737 0.030842 0.412170 0.005593 -0.005754 11 C -0.328972 -0.048553 0.004970 0.066237 -0.001540 -0.001604 12 H -0.006758 0.006980 0.000078 -0.003478 0.000031 -0.000003 13 C 5.347252 0.600058 -0.084272 -0.130490 -0.000440 0.009683 14 C 0.600058 5.141106 0.476314 -0.084272 0.018543 -0.066851 15 C -0.084272 0.476314 5.141106 0.600058 -0.028848 0.400620 16 C -0.130490 -0.084272 0.600058 5.347252 0.389307 -0.018712 17 H -0.000440 0.018543 -0.028848 0.389307 0.587243 -0.007515 18 H 0.009683 -0.066851 0.400620 -0.018712 -0.007515 0.591006 19 H -0.018712 0.400620 -0.066851 0.009683 -0.000431 -0.004581 20 H 0.389307 -0.028848 0.018543 -0.000440 0.000096 -0.000431 21 H -0.003478 0.000078 0.006980 -0.006758 0.006210 -0.000050 22 H 0.000627 -0.000069 0.000087 0.000338 0.000000 -0.000000 23 H 0.000016 -0.000007 0.000001 -0.000060 -0.000000 0.000000 24 H -0.000060 0.000001 -0.000007 0.000016 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000087 0.006980 0.018543 -0.066851 0.400620 2 C -0.000007 -0.000069 0.000078 -0.028848 0.400620 -0.066851 3 C 0.000016 0.000627 -0.003478 0.389307 -0.018712 0.009683 4 C 0.000501 0.002421 0.011659 -0.056340 0.014593 -0.005754 5 C -0.000605 0.002735 -0.047508 0.005593 -0.005754 0.014593 6 C -0.000060 0.000338 -0.006758 -0.000440 0.009683 -0.018712 7 H -0.000000 0.000000 0.006210 0.000096 -0.000431 -0.007515 8 C -0.001604 -0.001540 0.399069 -0.001540 -0.001604 0.004901 9 C -0.005754 0.005593 -0.047508 0.002735 -0.000605 0.000501 10 C 0.014593 -0.056340 0.011659 0.002421 0.000501 -0.000605 11 C 0.004901 -0.003187 0.001842 -0.003187 0.004901 -0.001604 12 H -0.000050 0.006210 0.000091 0.006210 -0.000050 -0.000003 13 C -0.018712 0.389307 -0.003478 0.000627 0.000016 -0.000060 14 C 0.400620 -0.028848 0.000078 -0.000069 -0.000007 0.000001 15 C -0.066851 0.018543 0.006980 0.000087 0.000001 -0.000007 16 C 0.009683 -0.000440 -0.006758 0.000338 -0.000060 0.000016 17 H -0.000431 0.000096 0.006210 0.000000 -0.000000 0.000000 18 H -0.004581 -0.000431 -0.000050 -0.000000 0.000000 -0.000000 19 H 0.591006 -0.007515 -0.000003 0.000000 -0.000000 0.000000 20 H -0.007515 0.587243 0.000031 0.000015 0.000000 -0.000000 21 H -0.000003 0.000031 0.580727 0.000031 -0.000003 -0.000050 22 H 0.000000 0.000015 0.000031 0.587243 -0.007515 -0.000431 23 H -0.000000 0.000000 -0.000003 -0.007515 0.591006 -0.004581 24 H 0.000000 -0.000000 -0.000050 -0.000431 -0.004581 0.591006 Mulliken charges: 1 1 C -0.172190 2 C -0.172190 3 C -0.224397 4 C 0.162406 5 C 0.162406 6 C -0.224397 7 H 0.085123 8 C 0.044467 9 C 0.162406 10 C 0.162406 11 C 0.044467 12 H 0.083945 13 C -0.224397 14 C -0.172190 15 C -0.172190 16 C -0.224397 17 H 0.085123 18 H 0.084852 19 H 0.084852 20 H 0.085123 21 H 0.083945 22 H 0.085123 23 H 0.084852 24 H 0.084852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087338 2 C -0.087338 3 C -0.139274 4 C 0.162406 5 C 0.162406 6 C -0.139274 8 C 0.128412 9 C 0.162406 10 C 0.162406 11 C 0.128412 13 C -0.139274 14 C -0.087338 15 C -0.087338 16 C -0.139274 APT charges: 1 1 C -0.050262 2 C -0.050262 3 C -0.002968 4 C -0.008485 5 C -0.008485 6 C -0.002968 7 H 0.027301 8 C -0.006355 9 C -0.008485 10 C -0.008485 11 C -0.006355 12 H 0.023668 13 C -0.002968 14 C -0.050262 15 C -0.050262 16 C -0.002968 17 H 0.027301 18 H 0.025758 19 H 0.025758 20 H 0.027301 21 H 0.023668 22 H 0.027301 23 H 0.025758 24 H 0.025758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024504 2 C -0.024504 3 C 0.024333 4 C -0.008485 5 C -0.008485 6 C 0.024333 8 C 0.017313 9 C -0.008485 10 C -0.008485 11 C 0.017313 13 C 0.024333 14 C -0.024504 15 C -0.024504 16 C 0.024333 Electronic spatial extent (au): = 2849.0460 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5599 YY= -71.8521 ZZ= -72.1982 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0232 YY= 5.6847 ZZ= 5.3385 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7422 YYYY= -2857.3165 ZZZZ= -704.3845 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -613.8487 XXZZ= -163.4661 YYZZ= -607.2074 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.675754004869D+02 E-N=-2.786870754038D+03 KE= 5.373252574960D+02 Symmetry AG KE= 1.499876556377D+02 Symmetry B1G KE= 4.249665412467D+00 Symmetry B2G KE= 4.591631707853D+00 Symmetry B3G KE= 1.109557535269D+02 Symmetry AU KE= 2.249979618105D+00 Symmetry B1U KE= 1.452100507653D+02 Symmetry B2U KE= 1.161972738502D+02 Symmetry B3U KE= 3.883246977594D+00 Exact polarizability: 83.866 0.000 291.804 -0.000 -0.000 164.730 Approx polarizability: 138.388 0.000 483.771 -0.000 0.000 309.560 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 --- -6.6085 -5.2258 -5.0634 -0.0016 -0.0007 0.0007 Low frequencies --- 89.5051 119.8022 233.7751 Diagonal vibrational polarizability: 13.9662538 1.1587241 1.3420062 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 B3U AU B1G Frequencies -- 89.5051 119.8022 233.7751 Red. masses -- 4.9299 3.6757 4.8210 Frc consts -- 0.0233 0.0311 0.1552 IR Inten -- 1.3373 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.00 -0.13 -0.00 0.00 -0.15 -0.00 0.00 2 6 0.22 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 3 6 0.01 0.00 -0.00 0.20 0.00 0.00 0.15 0.00 0.00 4 6 -0.15 0.00 -0.00 0.06 0.00 -0.00 0.20 0.00 -0.00 5 6 -0.15 -0.00 -0.00 -0.06 -0.00 -0.00 0.20 -0.00 -0.00 6 6 0.01 -0.00 -0.00 -0.20 -0.00 -0.00 0.15 -0.00 0.00 7 1 0.01 -0.00 -0.00 -0.36 -0.00 -0.00 0.20 -0.00 0.00 8 6 -0.20 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.15 -0.00 0.00 0.06 -0.00 0.00 -0.20 0.00 -0.00 10 6 -0.15 -0.00 0.00 -0.06 -0.00 -0.00 -0.20 -0.00 -0.00 11 6 -0.20 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.19 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.01 0.00 0.00 -0.20 -0.00 0.00 -0.15 -0.00 0.00 14 6 0.22 -0.00 0.00 -0.13 -0.00 0.00 0.15 -0.00 0.00 15 6 0.22 -0.00 -0.00 0.13 0.00 0.00 0.15 0.00 0.00 16 6 0.01 -0.00 0.00 0.20 -0.00 0.00 -0.15 0.00 0.00 17 1 0.01 -0.00 0.00 0.36 -0.00 0.00 -0.20 0.00 0.00 18 1 0.38 -0.00 -0.00 0.24 -0.00 0.00 0.35 -0.00 0.00 19 1 0.38 -0.00 -0.00 -0.24 0.00 0.00 0.35 -0.00 0.00 20 1 0.01 0.00 0.00 -0.36 -0.00 0.00 -0.20 -0.00 0.00 21 1 -0.19 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.01 0.00 -0.00 0.36 0.00 -0.00 0.20 0.00 -0.00 23 1 0.38 0.00 0.00 0.24 0.00 -0.00 -0.35 -0.00 0.00 24 1 0.38 0.00 0.00 -0.24 -0.00 -0.00 -0.35 -0.00 0.00 4 5 6 B1U B2G B3U Frequencies -- 235.8577 266.0675 388.2433 Red. masses -- 4.4514 3.6798 3.2254 Frc consts -- 0.1459 0.1535 0.2864 IR Inten -- 1.4428 0.0000 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.17 -0.12 0.00 -0.00 0.08 0.00 -0.00 2 6 0.00 0.05 0.17 0.12 -0.00 -0.00 0.08 -0.00 -0.00 3 6 -0.00 0.12 0.02 0.08 -0.00 -0.00 -0.16 -0.00 0.00 4 6 -0.00 0.02 -0.13 -0.08 -0.00 0.00 -0.01 -0.00 0.00 5 6 -0.00 -0.02 -0.13 0.08 0.00 0.00 -0.01 0.00 0.00 6 6 -0.00 -0.12 0.02 -0.08 0.00 -0.00 -0.16 0.00 0.00 7 1 -0.00 -0.29 0.02 -0.19 0.00 -0.00 -0.33 0.00 0.00 8 6 0.00 0.00 -0.15 0.25 0.00 0.00 0.19 0.00 -0.00 9 6 0.00 0.02 -0.13 0.08 -0.00 0.00 -0.01 0.00 -0.00 10 6 0.00 -0.02 -0.13 -0.08 -0.00 0.00 -0.01 -0.00 -0.00 11 6 -0.00 -0.00 -0.15 -0.25 -0.00 0.00 0.19 0.00 -0.00 12 1 -0.00 -0.00 -0.16 -0.38 0.00 -0.00 0.37 0.00 0.00 13 6 0.00 -0.12 0.02 0.08 0.00 0.00 -0.16 -0.00 -0.00 14 6 -0.00 -0.05 0.17 0.12 -0.00 -0.00 0.08 -0.00 0.00 15 6 -0.00 0.05 0.17 -0.12 -0.00 -0.00 0.08 0.00 0.00 16 6 0.00 0.12 0.02 -0.08 -0.00 -0.00 -0.16 0.00 -0.00 17 1 0.00 0.29 0.02 -0.19 -0.00 -0.00 -0.33 0.00 -0.00 18 1 -0.00 0.10 0.26 -0.29 0.00 -0.00 0.15 0.00 0.00 19 1 -0.00 -0.10 0.26 0.29 -0.00 -0.00 0.15 -0.00 0.00 20 1 0.00 -0.29 0.02 0.19 0.00 0.00 -0.33 -0.00 -0.00 21 1 0.00 0.00 -0.16 0.38 0.00 -0.00 0.37 -0.00 -0.00 22 1 -0.00 0.29 0.02 0.19 0.00 -0.00 -0.33 -0.00 0.00 23 1 0.00 0.10 0.26 0.29 0.00 -0.00 0.15 -0.00 -0.00 24 1 0.00 -0.10 0.26 -0.29 -0.00 -0.00 0.15 0.00 -0.00 7 8 9 B3G AG B3U Frequencies -- 396.4411 397.9005 476.7844 Red. masses -- 4.6050 6.7048 2.3953 Frc consts -- 0.4264 0.6254 0.3208 IR Inten -- 0.0000 0.0000 25.9299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 -0.03 -0.00 0.26 0.00 -0.04 -0.00 -0.00 2 6 0.00 -0.08 -0.03 -0.00 0.26 -0.00 -0.04 0.00 -0.00 3 6 0.00 -0.15 0.11 -0.00 0.21 0.04 0.07 0.00 -0.00 4 6 -0.00 -0.06 0.19 -0.00 0.11 -0.00 -0.14 0.00 0.00 5 6 -0.00 0.06 0.19 -0.00 0.11 0.00 -0.14 -0.00 -0.00 6 6 0.00 0.15 0.11 -0.00 0.21 -0.04 0.07 -0.00 -0.00 7 1 0.00 0.27 0.11 0.00 0.24 -0.04 0.29 -0.00 0.00 8 6 -0.00 -0.02 -0.00 0.00 0.00 -0.06 0.12 -0.00 0.00 9 6 -0.00 0.06 -0.19 0.00 -0.11 0.00 -0.14 -0.00 -0.00 10 6 -0.00 -0.06 -0.19 0.00 -0.11 -0.00 -0.14 0.00 0.00 11 6 -0.00 0.02 -0.00 0.00 0.00 0.06 0.12 0.00 0.00 12 1 -0.00 0.27 -0.00 0.00 0.00 0.05 0.52 0.00 0.00 13 6 0.00 -0.15 -0.11 -0.00 -0.21 0.04 0.07 0.00 0.00 14 6 -0.00 -0.08 0.03 -0.00 -0.26 -0.00 -0.04 0.00 0.00 15 6 -0.00 0.08 0.03 0.00 -0.26 0.00 -0.04 -0.00 0.00 16 6 0.00 0.15 -0.11 -0.00 -0.21 -0.04 0.07 0.00 0.00 17 1 0.00 0.27 -0.11 -0.00 -0.24 -0.04 0.29 -0.00 0.00 18 1 -0.00 0.15 0.15 0.00 -0.24 0.04 0.05 -0.00 0.00 19 1 -0.00 -0.15 0.15 0.00 -0.24 -0.04 0.05 0.00 0.00 20 1 0.00 -0.27 -0.11 -0.00 -0.24 0.04 0.29 0.00 -0.00 21 1 -0.00 -0.27 -0.00 0.00 0.00 -0.05 0.52 -0.00 -0.00 22 1 0.00 -0.27 0.11 0.00 0.24 0.04 0.29 0.00 -0.00 23 1 -0.00 -0.15 -0.15 0.00 0.24 -0.04 0.05 0.00 -0.00 24 1 -0.00 0.15 -0.15 0.00 0.24 0.04 0.05 -0.00 -0.00 10 11 12 B1G AU B3G Frequencies -- 482.6171 504.4641 536.7159 Red. masses -- 2.7380 3.4732 6.2102 Frc consts -- 0.3757 0.5208 1.0540 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 0.16 0.00 0.00 -0.00 0.12 0.15 2 6 0.06 0.00 -0.00 -0.16 -0.00 0.00 0.00 -0.12 0.15 3 6 -0.11 0.00 -0.00 0.10 -0.00 0.00 -0.00 -0.09 0.04 4 6 0.15 0.00 0.00 0.14 -0.00 -0.00 -0.00 -0.15 -0.12 5 6 0.15 -0.00 0.00 -0.14 0.00 -0.00 0.00 0.15 -0.12 6 6 -0.11 -0.00 -0.00 -0.10 0.00 -0.00 0.00 0.09 0.04 7 1 -0.45 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.12 0.04 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.25 -0.00 9 6 -0.15 -0.00 0.00 0.14 0.00 0.00 -0.00 0.15 0.12 10 6 -0.15 0.00 0.00 -0.14 -0.00 0.00 -0.00 -0.15 0.12 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.25 -0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.40 -0.00 13 6 0.11 0.00 0.00 -0.10 -0.00 0.00 0.00 -0.09 -0.04 14 6 -0.06 0.00 0.00 0.16 -0.00 -0.00 -0.00 -0.12 -0.15 15 6 -0.06 -0.00 0.00 -0.16 -0.00 -0.00 0.00 0.12 -0.15 16 6 0.11 -0.00 0.00 0.10 0.00 -0.00 0.00 0.09 -0.04 17 1 0.45 -0.00 0.00 0.04 -0.00 -0.00 0.00 -0.12 -0.04 18 1 0.07 -0.00 0.00 -0.44 0.00 -0.00 0.00 0.17 -0.07 19 1 0.07 0.00 -0.00 0.44 -0.00 -0.00 -0.00 -0.17 -0.07 20 1 0.45 0.00 0.00 -0.04 0.00 0.00 0.00 0.12 -0.04 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.40 -0.00 22 1 -0.45 -0.00 0.00 0.04 -0.00 0.00 -0.00 0.12 0.04 23 1 -0.07 0.00 0.00 -0.44 -0.00 0.00 0.00 -0.17 0.07 24 1 -0.07 -0.00 -0.00 0.44 0.00 0.00 -0.00 0.17 0.07 13 14 15 B2G B2U AG Frequencies -- 592.2547 618.3885 643.8777 Red. masses -- 3.2743 6.8193 6.6701 Frc consts -- 0.6767 1.5364 1.6293 IR Inten -- 0.0000 8.4678 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 -0.00 0.19 -0.02 -0.00 0.09 -0.03 2 6 -0.15 0.00 0.00 0.00 0.19 0.02 -0.00 0.09 0.03 3 6 0.13 -0.00 0.00 -0.00 0.01 0.26 -0.00 -0.04 0.24 4 6 0.06 -0.00 -0.00 -0.00 -0.13 0.04 -0.00 -0.15 -0.01 5 6 -0.06 -0.00 -0.00 0.00 -0.13 -0.04 0.00 -0.15 0.01 6 6 -0.13 0.00 -0.00 0.00 0.01 -0.26 0.00 -0.04 -0.24 7 1 -0.14 -0.00 -0.00 -0.00 0.01 -0.25 -0.00 -0.05 -0.24 8 6 0.12 -0.00 -0.00 -0.00 -0.15 0.00 0.00 0.00 0.27 9 6 -0.06 -0.00 -0.00 0.00 -0.13 0.04 -0.00 0.15 0.01 10 6 0.06 -0.00 0.00 -0.00 -0.13 -0.04 0.00 0.15 -0.01 11 6 -0.12 -0.00 0.00 0.00 -0.15 -0.00 0.00 0.00 -0.27 12 1 -0.24 -0.00 -0.00 0.00 -0.17 -0.00 -0.00 0.00 -0.27 13 6 0.13 0.00 -0.00 -0.00 0.01 -0.26 0.00 0.04 0.24 14 6 -0.15 0.00 -0.00 0.00 0.19 -0.02 -0.00 -0.09 0.03 15 6 0.15 0.00 -0.00 -0.00 0.19 0.02 0.00 -0.09 -0.03 16 6 -0.13 -0.00 0.00 0.00 0.01 0.26 -0.00 0.04 -0.24 17 1 -0.14 -0.00 0.00 -0.00 0.01 0.25 0.00 0.05 -0.24 18 1 0.39 -0.00 -0.00 -0.00 0.07 -0.18 0.00 0.01 0.15 19 1 -0.39 0.00 0.00 0.00 0.07 0.18 -0.00 0.01 -0.15 20 1 0.14 -0.00 -0.00 -0.00 0.01 -0.25 -0.00 0.05 0.24 21 1 0.24 0.00 -0.00 -0.00 -0.17 0.00 0.00 0.00 0.27 22 1 0.14 -0.00 0.00 0.00 0.01 0.25 0.00 -0.05 0.24 23 1 -0.39 -0.00 -0.00 0.00 0.07 -0.18 0.00 -0.01 -0.15 24 1 0.39 0.00 0.00 -0.00 0.07 0.18 0.00 -0.01 0.15 16 17 18 B1U B3U AU Frequencies -- 662.5287 736.2839 757.7053 Red. masses -- 6.0608 1.1939 3.6437 Frc consts -- 1.5674 0.3813 1.2325 IR Inten -- 0.6426 86.1585 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.20 0.09 -0.03 -0.00 0.00 -0.12 -0.00 -0.00 2 6 0.00 -0.20 0.09 -0.03 -0.00 -0.00 0.12 -0.00 0.00 3 6 -0.00 -0.18 0.07 -0.05 0.00 -0.00 -0.07 -0.00 0.00 4 6 -0.00 -0.10 -0.06 0.02 -0.00 -0.00 0.20 -0.00 0.00 5 6 -0.00 0.10 -0.06 0.02 -0.00 0.00 -0.20 0.00 -0.00 6 6 0.00 0.18 0.07 -0.05 0.00 0.00 0.07 -0.00 -0.00 7 1 0.00 0.06 0.07 0.29 0.00 0.00 0.44 -0.00 -0.00 8 6 0.00 -0.00 -0.18 0.03 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.10 -0.06 0.02 0.00 0.00 0.20 0.00 0.00 10 6 -0.00 0.10 -0.06 0.02 -0.00 -0.00 -0.20 0.00 -0.00 11 6 0.00 0.00 -0.18 0.03 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.18 -0.24 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.18 0.07 -0.05 -0.00 -0.00 0.07 -0.00 -0.00 14 6 0.00 0.20 0.09 -0.03 -0.00 -0.00 -0.12 -0.00 0.00 15 6 -0.00 -0.20 0.09 -0.03 0.00 -0.00 0.12 -0.00 -0.00 16 6 0.00 -0.18 0.07 -0.05 0.00 0.00 -0.07 -0.00 0.00 17 1 0.00 -0.06 0.07 0.29 -0.00 0.00 -0.44 -0.00 0.00 18 1 0.00 -0.31 -0.11 0.37 -0.00 -0.00 0.02 -0.00 -0.00 19 1 0.00 0.31 -0.11 0.37 -0.00 -0.00 -0.02 -0.00 0.00 20 1 0.00 0.06 0.07 0.29 -0.00 -0.00 0.44 -0.00 -0.00 21 1 -0.00 0.00 -0.18 -0.24 -0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.06 0.07 0.29 0.00 -0.00 -0.44 -0.00 0.00 23 1 0.00 -0.31 -0.11 0.37 0.00 0.00 0.02 -0.00 0.00 24 1 0.00 0.31 -0.11 0.37 0.00 0.00 -0.02 -0.00 -0.00 19 20 21 AG B1G B2G Frequencies -- 763.0160 765.9748 782.6085 Red. masses -- 5.6549 1.3436 2.5941 Frc consts -- 1.9397 0.4645 0.9361 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.04 -0.00 -0.00 -0.08 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 0.04 -0.00 0.00 0.08 0.00 -0.00 3 6 -0.00 0.07 -0.17 0.06 0.00 -0.00 -0.03 0.00 -0.00 4 6 -0.00 -0.01 -0.14 -0.05 0.00 -0.00 0.17 -0.00 -0.00 5 6 0.00 -0.01 0.14 -0.05 0.00 0.00 -0.17 -0.00 0.00 6 6 -0.00 0.07 0.17 0.06 0.00 0.00 0.03 0.00 0.00 7 1 0.00 0.19 0.18 -0.27 0.00 0.00 0.29 0.00 0.00 8 6 -0.00 -0.00 0.32 0.00 0.00 0.00 0.03 0.00 0.00 9 6 -0.00 0.01 0.14 0.05 0.00 0.00 -0.17 0.00 0.00 10 6 -0.00 0.01 -0.14 0.05 0.00 -0.00 0.17 0.00 -0.00 11 6 0.00 -0.00 -0.32 0.00 0.00 -0.00 -0.03 -0.00 -0.00 12 1 0.00 -0.00 -0.33 0.00 0.00 -0.00 -0.50 0.00 -0.00 13 6 0.00 -0.07 -0.17 -0.06 -0.00 -0.00 -0.03 -0.00 -0.00 14 6 0.00 0.00 -0.01 -0.04 -0.00 -0.00 0.08 -0.00 -0.00 15 6 0.00 0.00 0.01 -0.04 -0.00 0.00 -0.08 0.00 0.00 16 6 0.00 -0.07 0.17 -0.06 -0.00 0.00 0.03 -0.00 0.00 17 1 -0.00 -0.19 0.18 0.27 -0.00 0.00 0.29 -0.00 0.00 18 1 -0.00 -0.07 -0.12 0.41 -0.00 -0.00 0.05 -0.00 -0.00 19 1 -0.00 -0.07 0.12 0.41 -0.00 0.00 -0.05 -0.00 0.00 20 1 -0.00 -0.19 -0.18 0.27 -0.00 -0.00 -0.29 -0.00 -0.00 21 1 -0.00 -0.00 0.33 0.00 0.00 0.00 0.50 0.00 0.00 22 1 0.00 0.19 -0.18 -0.27 0.00 -0.00 -0.29 0.00 -0.00 23 1 0.00 0.07 0.12 -0.41 -0.00 0.00 -0.05 0.00 0.00 24 1 0.00 0.07 -0.12 -0.41 -0.00 -0.00 0.05 0.00 -0.00 22 23 24 B2U B2G AU Frequencies -- 819.2003 839.4957 862.8987 Red. masses -- 3.6813 1.2659 1.5861 Frc consts -- 1.4556 0.5256 0.6958 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.03 -0.04 -0.00 -0.00 -0.05 0.00 -0.00 2 6 -0.00 -0.07 0.03 0.04 0.00 0.00 0.05 -0.00 0.00 3 6 -0.00 -0.08 0.13 0.05 0.00 0.00 0.08 -0.00 -0.00 4 6 -0.00 0.07 0.10 -0.02 0.00 -0.00 -0.07 0.00 -0.00 5 6 0.00 0.07 -0.10 0.02 0.00 -0.00 0.07 -0.00 0.00 6 6 -0.00 -0.08 -0.13 -0.05 -0.00 -0.00 -0.08 0.00 -0.00 7 1 0.00 -0.20 -0.14 0.35 -0.00 0.00 0.39 -0.00 0.00 8 6 0.00 0.18 0.00 0.04 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.07 0.10 0.02 0.00 -0.00 -0.07 -0.00 0.00 10 6 0.00 0.07 -0.10 -0.02 -0.00 -0.00 0.07 0.00 0.00 11 6 -0.00 0.18 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.48 -0.00 0.39 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.08 -0.13 0.05 -0.00 -0.00 -0.08 0.00 0.00 14 6 0.00 -0.07 -0.03 0.04 0.00 -0.00 -0.05 -0.00 0.00 15 6 0.00 -0.07 0.03 -0.04 -0.00 0.00 0.05 0.00 -0.00 16 6 0.00 -0.08 0.13 -0.05 0.00 -0.00 0.08 0.00 0.00 17 1 -0.00 -0.20 0.14 0.35 -0.00 -0.00 -0.39 0.00 0.00 18 1 -0.00 -0.11 -0.04 0.21 -0.00 0.00 -0.29 0.00 -0.00 19 1 -0.00 -0.11 0.04 -0.21 0.00 0.00 0.29 -0.00 -0.00 20 1 -0.00 -0.20 -0.14 -0.35 -0.00 -0.00 0.39 0.00 0.00 21 1 -0.00 0.48 0.00 -0.39 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 -0.20 0.14 -0.35 -0.00 0.00 -0.39 -0.00 0.00 23 1 0.00 -0.11 -0.04 -0.21 -0.00 0.00 -0.29 -0.00 0.00 24 1 0.00 -0.11 0.04 0.21 0.00 0.00 0.29 0.00 0.00 25 26 27 B3U B2G B1U Frequencies -- 898.5094 914.6904 923.3266 Red. masses -- 1.4578 1.8563 5.4954 Frc consts -- 0.6934 0.9151 2.7603 IR Inten -- 57.4371 0.0000 1.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.00 0.14 0.11 2 6 -0.03 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.14 0.11 3 6 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.00 -0.20 4 6 0.05 0.00 -0.00 0.09 0.00 -0.00 -0.00 0.04 -0.03 5 6 0.05 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 -0.04 -0.03 6 6 -0.00 0.00 -0.00 0.05 0.00 -0.00 0.00 -0.00 -0.20 7 1 -0.05 -0.00 -0.00 -0.14 -0.00 -0.00 -0.00 -0.22 -0.20 8 6 -0.12 -0.00 0.00 0.13 -0.00 0.00 -0.00 -0.00 0.23 9 6 0.05 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 0.04 -0.03 10 6 0.05 0.00 -0.00 0.09 0.00 -0.00 -0.00 -0.04 -0.03 11 6 -0.12 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.23 12 1 0.61 0.00 0.00 0.60 -0.00 0.00 -0.00 0.00 0.24 13 6 -0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 -0.20 14 6 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.14 0.11 15 6 -0.03 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.14 0.11 16 6 -0.00 0.00 -0.00 0.05 0.00 -0.00 -0.00 0.00 -0.20 17 1 -0.05 0.00 -0.00 -0.14 0.00 -0.00 0.00 0.22 -0.20 18 1 0.22 -0.00 0.00 -0.18 0.00 0.00 0.00 -0.13 0.13 19 1 0.22 -0.00 -0.00 0.18 -0.00 -0.00 -0.00 0.13 0.13 20 1 -0.05 -0.00 -0.00 0.14 -0.00 -0.00 0.00 -0.22 -0.20 21 1 0.61 -0.00 -0.00 -0.60 -0.00 0.00 0.00 -0.00 0.24 22 1 -0.05 0.00 -0.00 0.14 0.00 -0.00 -0.00 0.22 -0.20 23 1 0.22 -0.00 -0.00 0.18 -0.00 0.00 -0.00 -0.13 0.13 24 1 0.22 0.00 0.00 -0.18 0.00 -0.00 0.00 0.13 0.13 28 29 30 B3G B1G B3U Frequencies -- 933.1340 965.4926 971.1956 Red. masses -- 5.4119 1.3428 1.3863 Frc consts -- 2.7765 0.7375 0.7704 IR Inten -- 0.0000 0.0000 7.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.20 0.10 0.05 0.00 0.00 0.05 0.00 -0.00 2 6 0.00 -0.20 0.10 0.05 -0.00 0.00 0.05 -0.00 0.00 3 6 0.00 -0.04 -0.13 -0.07 0.00 -0.00 -0.07 0.00 0.00 4 6 -0.00 0.10 -0.02 0.01 0.00 -0.00 0.02 0.00 -0.00 5 6 -0.00 -0.10 -0.02 0.01 -0.00 -0.00 0.02 -0.00 -0.00 6 6 0.00 0.04 -0.13 -0.07 0.00 -0.00 -0.07 0.00 -0.00 7 1 -0.00 -0.10 -0.13 0.38 0.00 -0.00 0.38 0.00 0.00 8 6 0.00 -0.20 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.00 9 6 0.00 -0.10 0.02 -0.01 0.00 -0.00 0.02 -0.00 0.00 10 6 -0.00 0.10 0.02 -0.01 0.00 -0.00 0.02 0.00 0.00 11 6 0.00 0.20 -0.00 0.00 -0.00 0.00 -0.04 0.00 0.00 12 1 -0.00 0.31 -0.00 0.00 -0.00 0.00 0.19 0.00 0.00 13 6 0.00 -0.04 0.13 0.07 0.00 -0.00 -0.07 -0.00 0.00 14 6 -0.00 -0.20 -0.10 -0.05 0.00 -0.00 0.05 -0.00 0.00 15 6 0.00 0.20 -0.10 -0.05 -0.00 0.00 0.05 0.00 -0.00 16 6 -0.00 0.04 0.13 0.07 0.00 -0.00 -0.07 -0.00 -0.00 17 1 0.00 -0.10 0.13 -0.38 0.00 -0.00 0.38 -0.00 -0.00 18 1 -0.00 0.27 0.02 0.32 -0.00 0.00 -0.29 0.00 -0.00 19 1 -0.00 -0.27 0.02 0.32 -0.00 -0.00 -0.29 0.00 0.00 20 1 -0.00 0.10 0.13 -0.38 0.00 -0.00 0.38 -0.00 0.00 21 1 -0.00 -0.31 -0.00 0.00 -0.00 0.00 0.19 -0.00 -0.00 22 1 -0.00 0.10 -0.13 0.38 0.00 -0.00 0.38 0.00 -0.00 23 1 -0.00 -0.27 -0.02 -0.32 -0.00 0.00 -0.29 -0.00 0.00 24 1 0.00 0.27 -0.02 -0.32 -0.00 -0.00 -0.29 -0.00 -0.00 31 32 33 AU B2G B2U Frequencies -- 985.7414 986.2723 1023.8834 Red. masses -- 1.2994 1.3052 2.3510 Frc consts -- 0.7439 0.7480 1.4521 IR Inten -- 0.0000 0.0000 7.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.07 -0.00 -0.00 0.00 0.07 0.13 2 6 -0.07 -0.00 0.00 0.07 0.00 -0.00 0.00 0.07 -0.13 3 6 0.05 0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.04 -0.06 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 6 6 -0.05 0.00 -0.00 0.05 -0.00 0.00 -0.00 -0.04 0.06 7 1 0.29 -0.00 -0.00 -0.29 0.00 0.00 0.00 -0.34 0.06 8 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.03 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 11 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.03 -0.00 12 1 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.00 0.17 -0.00 13 6 -0.05 -0.00 0.00 -0.05 -0.00 0.00 0.00 -0.04 0.06 14 6 0.07 -0.00 -0.00 0.07 -0.00 -0.00 -0.00 0.07 0.13 15 6 -0.07 0.00 -0.00 -0.07 0.00 -0.00 -0.00 0.07 -0.13 16 6 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.04 -0.06 17 1 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.00 -0.34 -0.06 18 1 0.40 -0.00 -0.00 0.40 -0.00 -0.00 0.00 -0.01 -0.29 19 1 -0.40 0.00 0.00 -0.40 0.00 0.00 0.00 -0.01 0.29 20 1 0.29 0.00 0.00 0.29 0.00 0.00 -0.00 -0.34 0.06 21 1 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.00 0.17 0.00 22 1 -0.29 0.00 0.00 0.29 -0.00 -0.00 0.00 -0.34 -0.06 23 1 0.40 0.00 0.00 -0.40 -0.00 -0.00 -0.00 -0.01 -0.29 24 1 -0.40 -0.00 -0.00 0.40 0.00 0.00 -0.00 -0.01 0.29 34 35 36 AG B3G B2U Frequencies -- 1028.8477 1126.9336 1156.8017 Red. masses -- 2.4401 2.2397 1.5104 Frc consts -- 1.5218 1.6758 1.1908 IR Inten -- 0.0000 0.0000 1.6513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.13 -0.00 0.02 -0.04 0.00 -0.03 0.03 2 6 0.00 0.08 -0.13 -0.00 -0.02 -0.04 -0.00 -0.03 -0.03 3 6 -0.00 -0.05 -0.06 -0.00 0.01 0.12 0.00 0.04 0.00 4 6 0.00 -0.03 0.02 0.00 0.06 -0.08 -0.00 -0.08 -0.01 5 6 -0.00 -0.03 -0.02 0.00 -0.06 -0.08 0.00 -0.08 0.01 6 6 -0.00 -0.05 0.06 0.00 -0.01 0.12 -0.00 0.04 -0.00 7 1 0.00 -0.35 0.07 -0.00 -0.10 0.13 0.00 0.34 -0.00 8 6 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.06 0.00 9 6 0.00 0.03 -0.02 0.00 -0.06 0.08 -0.00 -0.08 -0.01 10 6 0.00 0.03 0.02 -0.00 0.06 0.08 0.00 -0.08 0.01 11 6 -0.00 -0.00 -0.01 0.00 0.05 -0.00 0.00 0.06 -0.00 12 1 0.00 -0.00 -0.01 -0.00 -0.20 -0.00 0.00 0.39 -0.00 13 6 -0.00 0.05 -0.06 0.00 0.01 -0.12 0.00 0.04 -0.00 14 6 0.00 -0.08 -0.13 0.00 -0.02 0.04 0.00 -0.03 0.03 15 6 0.00 -0.08 0.13 -0.00 0.02 0.04 0.00 -0.03 -0.03 16 6 -0.00 0.05 0.06 -0.00 -0.01 -0.12 -0.00 0.04 0.00 17 1 0.00 0.35 0.07 -0.00 -0.10 -0.13 0.00 0.34 0.00 18 1 -0.00 -0.00 0.30 0.00 0.21 0.37 -0.00 -0.12 -0.18 19 1 -0.00 -0.00 -0.30 0.00 -0.21 0.37 -0.00 -0.12 0.18 20 1 0.00 0.35 -0.07 -0.00 0.10 -0.13 -0.00 0.34 -0.00 21 1 -0.00 -0.00 0.01 -0.00 0.20 -0.00 -0.00 0.39 0.00 22 1 0.00 -0.35 -0.07 -0.00 0.10 0.13 -0.00 0.34 0.00 23 1 -0.00 0.00 -0.30 0.00 -0.21 -0.37 -0.00 -0.12 -0.18 24 1 -0.00 0.00 0.30 0.00 0.21 -0.37 0.00 -0.12 0.18 37 38 39 B1U B2U AG Frequencies -- 1175.3559 1189.7667 1192.9338 Red. masses -- 1.3678 1.3014 1.0699 Frc consts -- 1.1133 1.0854 0.8971 IR Inten -- 6.7094 1.3542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.00 0.02 -0.01 0.00 -0.02 0.02 2 6 0.00 0.02 0.03 0.00 0.02 0.01 -0.00 -0.02 -0.02 3 6 -0.00 -0.04 -0.06 -0.00 0.02 -0.02 0.00 0.01 0.01 4 6 -0.00 -0.02 0.03 -0.00 -0.06 0.04 0.00 0.00 -0.02 5 6 -0.00 0.02 0.03 0.00 -0.06 -0.04 -0.00 0.00 0.02 6 6 -0.00 0.04 -0.06 0.00 0.02 0.02 -0.00 0.01 -0.01 7 1 0.00 0.32 -0.06 -0.00 -0.09 0.03 0.00 0.29 -0.01 8 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.01 9 6 0.00 -0.02 0.03 0.00 -0.06 0.04 0.00 -0.00 0.02 10 6 0.00 0.02 0.03 -0.00 -0.06 -0.04 -0.00 -0.00 -0.02 11 6 -0.00 0.00 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.05 0.00 0.37 -0.00 -0.00 0.00 0.01 13 6 -0.00 0.04 -0.06 -0.00 0.02 0.02 -0.00 -0.01 0.01 14 6 0.00 -0.02 0.03 0.00 0.02 -0.01 0.00 0.02 -0.02 15 6 -0.00 0.02 0.03 -0.00 0.02 0.01 -0.00 0.02 0.02 16 6 0.00 -0.04 -0.06 0.00 0.02 -0.02 0.00 -0.01 -0.01 17 1 -0.00 -0.32 -0.06 -0.00 -0.09 -0.03 -0.00 -0.29 -0.01 18 1 0.00 0.19 0.32 0.00 0.21 0.35 0.00 0.21 0.35 19 1 -0.00 -0.19 0.32 -0.00 0.21 -0.35 0.00 0.21 -0.35 20 1 0.00 0.32 -0.06 0.00 -0.09 0.03 0.00 -0.29 0.01 21 1 0.00 -0.00 -0.05 -0.00 0.37 0.00 0.00 0.00 -0.01 22 1 0.00 -0.32 -0.06 0.00 -0.09 -0.03 -0.00 0.29 0.01 23 1 -0.00 0.19 0.32 -0.00 0.21 0.35 0.00 -0.21 -0.35 24 1 -0.00 -0.19 0.32 0.00 0.21 -0.35 -0.00 -0.21 0.35 40 41 42 B3G AG B1U Frequencies -- 1213.3449 1286.0108 1295.3011 Red. masses -- 1.2268 3.0622 2.0608 Frc consts -- 1.0641 2.9838 2.0372 IR Inten -- 0.0000 0.0000 5.4292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.00 -0.03 -0.03 -0.00 -0.01 0.02 2 6 0.00 0.00 0.02 -0.00 -0.03 0.03 -0.00 0.01 0.02 3 6 -0.00 -0.03 0.01 -0.00 -0.02 0.05 -0.00 -0.01 0.05 4 6 0.00 0.05 -0.02 0.00 0.19 -0.05 -0.00 0.07 -0.11 5 6 0.00 -0.05 -0.02 -0.00 0.19 0.05 0.00 -0.07 -0.11 6 6 -0.00 0.03 0.01 0.00 -0.02 -0.05 -0.00 0.01 0.05 7 1 0.00 0.41 0.01 -0.00 -0.38 -0.06 0.00 0.46 0.05 8 6 -0.00 -0.02 -0.00 -0.00 -0.00 0.08 0.00 0.00 0.09 9 6 0.00 -0.05 0.02 0.00 -0.19 0.05 -0.00 0.07 -0.11 10 6 -0.00 0.05 0.02 0.00 -0.19 -0.05 -0.00 -0.07 -0.11 11 6 0.00 0.02 -0.00 -0.00 -0.00 -0.08 0.00 -0.00 0.09 12 1 -0.00 -0.34 0.00 0.00 0.00 -0.10 -0.00 -0.00 0.09 13 6 -0.00 -0.03 -0.01 0.00 0.02 0.05 0.00 0.01 0.05 14 6 0.00 0.00 -0.02 -0.00 0.03 0.03 -0.00 -0.01 0.02 15 6 0.00 -0.00 -0.02 -0.00 0.03 -0.03 0.00 0.01 0.02 16 6 -0.00 0.03 -0.01 -0.00 0.02 -0.05 0.00 -0.01 0.05 17 1 0.00 0.41 -0.01 0.00 0.38 -0.06 -0.00 -0.46 0.05 18 1 -0.00 -0.06 -0.13 0.00 0.15 0.18 -0.00 -0.05 -0.08 19 1 0.00 0.06 -0.13 -0.00 0.15 -0.18 -0.00 0.05 -0.08 20 1 0.00 -0.41 -0.01 -0.00 0.38 0.06 0.00 0.46 0.05 21 1 -0.00 0.34 0.00 0.00 0.00 0.10 0.00 0.00 0.09 22 1 0.00 -0.41 0.01 0.00 -0.38 0.06 0.00 -0.46 0.05 23 1 -0.00 0.06 0.13 0.00 -0.15 -0.18 0.00 -0.05 -0.08 24 1 -0.00 -0.06 0.13 -0.00 -0.15 0.18 0.00 0.05 -0.08 43 44 45 B3G B1U B2U Frequencies -- 1298.7834 1341.1290 1374.8593 Red. masses -- 1.4857 3.2639 3.1325 Frc consts -- 1.4766 3.4588 3.4886 IR Inten -- 0.0000 4.3924 4.0696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 0.00 -0.05 -0.04 0.00 -0.04 0.05 2 6 -0.00 0.02 -0.00 -0.00 0.05 -0.04 -0.00 -0.04 -0.05 3 6 0.00 -0.03 0.03 0.00 -0.08 0.04 -0.00 0.05 0.06 4 6 -0.00 -0.02 -0.09 -0.00 -0.14 -0.10 -0.00 -0.08 -0.11 5 6 -0.00 0.02 -0.09 0.00 0.14 -0.10 -0.00 -0.08 0.11 6 6 0.00 0.03 0.03 -0.00 0.08 0.04 0.00 0.05 -0.06 7 1 -0.00 0.18 0.03 -0.00 -0.25 0.04 -0.00 -0.27 -0.06 8 6 0.00 -0.02 0.00 -0.00 0.00 0.14 -0.00 0.20 0.00 9 6 0.00 0.02 0.09 -0.00 -0.14 -0.10 -0.00 -0.08 -0.11 10 6 0.00 -0.02 0.09 -0.00 0.14 -0.10 0.00 -0.08 0.11 11 6 0.00 0.02 0.00 0.00 -0.00 0.14 -0.00 0.20 -0.00 12 1 0.00 0.63 0.00 -0.00 -0.00 0.16 -0.00 -0.42 -0.00 13 6 0.00 -0.03 -0.03 -0.00 0.08 0.04 -0.00 0.05 -0.06 14 6 -0.00 0.02 0.00 0.00 -0.05 -0.04 0.00 -0.04 0.05 15 6 -0.00 -0.02 0.00 -0.00 0.05 -0.04 0.00 -0.04 -0.05 16 6 0.00 0.03 -0.03 -0.00 -0.08 0.04 0.00 0.05 0.06 17 1 -0.00 0.18 -0.03 0.00 0.25 0.04 -0.00 -0.27 0.06 18 1 0.00 -0.05 -0.06 0.00 0.22 0.27 0.00 0.09 0.17 19 1 0.00 0.05 -0.06 -0.00 -0.22 0.27 -0.00 0.09 -0.17 20 1 -0.00 -0.18 -0.03 0.00 -0.25 0.04 0.00 -0.27 -0.06 21 1 0.00 -0.63 0.00 0.00 0.00 0.16 0.00 -0.42 0.00 22 1 0.00 -0.18 0.03 -0.00 0.25 0.04 0.00 -0.27 0.06 23 1 0.00 0.05 0.06 -0.00 0.22 0.27 0.00 0.09 0.17 24 1 0.00 -0.05 0.06 0.00 -0.22 0.27 0.00 0.09 -0.17 46 47 48 B2U B3G AG Frequencies -- 1409.3824 1420.4250 1421.0585 Red. masses -- 4.0878 1.5386 9.3916 Frc consts -- 4.7841 1.8290 11.1742 IR Inten -- 1.3533 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.08 -0.00 -0.02 0.06 0.00 -0.16 0.14 2 6 -0.00 -0.08 -0.08 -0.00 0.02 0.06 -0.00 -0.16 -0.14 3 6 0.00 0.12 0.00 -0.00 0.07 -0.04 -0.00 0.24 0.03 4 6 0.00 -0.01 0.21 -0.00 -0.01 0.02 0.00 0.02 0.27 5 6 -0.00 -0.01 -0.21 -0.00 0.01 0.02 -0.00 0.02 -0.27 6 6 -0.00 0.12 -0.00 0.00 -0.07 -0.04 -0.00 0.24 -0.03 7 1 -0.00 0.06 -0.01 -0.00 0.28 -0.04 -0.00 -0.19 -0.04 8 6 0.00 -0.02 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 0.16 9 6 0.00 -0.01 0.21 -0.00 0.01 -0.02 -0.00 -0.02 -0.27 10 6 -0.00 -0.01 -0.21 0.00 -0.01 -0.02 0.00 -0.02 0.27 11 6 -0.00 -0.02 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 -0.16 12 1 -0.00 -0.59 0.00 0.00 0.12 0.00 0.00 0.00 -0.17 13 6 -0.00 0.12 -0.00 0.00 0.07 0.04 0.00 -0.24 0.03 14 6 0.00 -0.08 0.08 -0.00 0.02 -0.06 -0.00 0.16 -0.14 15 6 0.00 -0.08 -0.08 -0.00 -0.02 -0.06 -0.00 0.16 0.14 16 6 -0.00 0.12 0.00 -0.00 -0.07 0.04 0.00 -0.24 -0.03 17 1 -0.00 0.06 0.01 0.00 0.28 0.04 0.00 0.19 -0.04 18 1 0.00 -0.02 0.04 0.00 0.20 0.34 -0.00 0.09 -0.02 19 1 -0.00 -0.02 -0.04 0.00 -0.20 0.34 0.00 0.09 0.02 20 1 0.00 0.06 -0.01 -0.00 -0.28 0.04 -0.00 0.19 0.04 21 1 0.00 -0.59 -0.00 0.00 -0.12 0.00 -0.00 0.00 0.17 22 1 0.00 0.06 0.01 0.00 -0.28 -0.04 0.00 -0.19 0.04 23 1 -0.00 -0.02 0.04 0.00 -0.20 -0.34 -0.00 -0.09 0.02 24 1 0.00 -0.02 -0.04 0.00 0.20 -0.34 0.00 -0.09 -0.02 49 50 51 B2U B1U AG Frequencies -- 1486.8171 1488.4656 1518.6113 Red. masses -- 1.8849 2.6314 2.4972 Frc consts -- 2.4550 3.4349 3.3931 IR Inten -- 1.2351 1.3378 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 0.00 0.08 -0.07 0.00 -0.00 0.12 2 6 -0.00 -0.03 0.07 0.00 -0.08 -0.07 -0.00 -0.00 -0.12 3 6 -0.00 0.11 -0.01 -0.00 -0.04 0.06 -0.00 -0.10 0.04 4 6 -0.00 -0.01 -0.02 0.00 0.14 -0.01 -0.00 0.08 0.02 5 6 0.00 -0.01 0.02 -0.00 -0.14 -0.01 0.00 0.08 -0.02 6 6 -0.00 0.11 0.01 -0.00 0.04 0.06 0.00 -0.10 -0.04 7 1 -0.00 -0.38 0.01 0.00 -0.18 0.07 0.00 0.35 -0.05 8 6 0.00 -0.06 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.04 9 6 0.00 -0.01 -0.02 -0.00 0.14 -0.01 -0.00 -0.08 -0.02 10 6 0.00 -0.01 0.02 0.00 -0.14 -0.01 0.00 -0.08 0.02 11 6 -0.00 -0.06 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.04 12 1 0.00 0.22 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 13 6 -0.00 0.11 0.01 0.00 0.04 0.06 0.00 0.10 0.04 14 6 -0.00 -0.03 -0.07 -0.00 0.08 -0.07 -0.00 0.00 -0.12 15 6 0.00 -0.03 0.07 -0.00 -0.08 -0.07 0.00 0.00 0.12 16 6 0.00 0.11 -0.01 0.00 -0.04 0.06 -0.00 0.10 -0.04 17 1 -0.00 -0.38 -0.01 -0.00 0.18 0.07 -0.00 -0.35 -0.05 18 1 -0.00 -0.18 -0.17 0.00 0.17 0.38 -0.00 -0.20 -0.22 19 1 -0.00 -0.18 0.17 0.00 -0.17 0.38 0.00 -0.20 0.22 20 1 0.00 -0.38 0.01 -0.00 -0.18 0.07 -0.00 -0.35 0.05 21 1 -0.00 0.22 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.05 22 1 0.00 -0.38 -0.01 0.00 0.18 0.07 -0.00 0.35 0.05 23 1 0.00 -0.18 -0.17 -0.00 0.17 0.38 -0.00 0.20 0.22 24 1 -0.00 -0.18 0.17 -0.00 -0.17 0.38 0.00 0.20 -0.22 52 53 54 B2U AG B3G Frequencies -- 1576.2422 1589.8874 1620.9360 Red. masses -- 4.7643 7.0546 4.8942 Frc consts -- 6.9742 10.5064 7.5764 IR Inten -- 6.8269 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 -0.18 -0.00 0.10 -0.18 -0.00 0.15 -0.08 2 6 0.00 0.08 0.18 0.00 0.10 0.18 0.00 -0.15 -0.08 3 6 0.00 -0.04 -0.10 0.00 -0.12 -0.11 -0.00 0.13 0.05 4 6 -0.00 -0.10 0.08 0.00 0.05 0.24 0.00 0.11 0.03 5 6 0.00 -0.10 -0.08 0.00 0.05 -0.24 -0.00 -0.11 0.03 6 6 0.00 -0.04 0.10 0.00 -0.12 0.11 -0.00 -0.13 0.05 7 1 0.00 0.00 0.11 0.00 0.22 0.12 0.00 0.12 0.07 8 6 0.00 0.19 0.00 0.00 -0.00 0.12 0.00 0.23 0.00 9 6 0.00 -0.10 0.08 -0.00 -0.05 -0.24 0.00 -0.11 -0.03 10 6 0.00 -0.10 -0.08 0.00 -0.05 0.24 -0.00 0.11 -0.03 11 6 -0.00 0.19 -0.00 -0.00 -0.00 -0.12 0.00 -0.23 0.00 12 1 -0.00 -0.44 -0.00 0.00 0.00 -0.12 0.00 0.33 -0.00 13 6 0.00 -0.04 0.10 -0.00 0.12 -0.11 -0.00 0.13 -0.05 14 6 -0.00 0.08 -0.18 0.00 -0.10 0.18 0.00 -0.15 0.08 15 6 -0.00 0.08 0.18 0.00 -0.10 -0.18 -0.00 0.15 0.08 16 6 -0.00 -0.04 -0.10 0.00 0.12 0.11 0.00 -0.13 -0.05 17 1 0.00 0.00 -0.11 -0.00 -0.22 0.12 0.00 0.12 -0.07 18 1 -0.00 -0.13 -0.20 -0.00 0.10 0.19 -0.00 -0.04 -0.29 19 1 0.00 -0.13 0.20 -0.00 0.10 -0.19 -0.00 0.04 -0.29 20 1 -0.00 0.00 0.11 0.00 -0.22 -0.12 0.00 -0.12 -0.07 21 1 0.00 -0.44 0.00 -0.00 0.00 0.12 0.00 -0.33 -0.00 22 1 -0.00 0.00 -0.11 -0.00 0.22 -0.12 0.00 -0.12 0.07 23 1 0.00 -0.13 -0.20 0.00 -0.10 -0.19 -0.00 0.04 0.29 24 1 -0.00 -0.13 0.20 -0.00 -0.10 0.19 -0.00 -0.04 0.29 55 56 57 B3G B1U B1U Frequencies -- 1663.0658 1665.5605 3151.1857 Red. masses -- 5.8790 5.5006 1.0888 Frc consts -- 9.5802 8.9905 6.3699 IR Inten -- 0.0000 4.3482 8.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.06 -0.00 0.16 -0.09 -0.00 -0.01 -0.00 2 6 0.00 0.11 0.06 0.00 -0.16 -0.09 0.00 0.01 -0.00 3 6 -0.00 -0.17 -0.03 0.00 0.22 0.05 0.00 0.00 0.01 4 6 0.00 0.20 0.02 -0.00 -0.13 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.20 0.02 0.00 0.13 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.17 -0.03 0.00 -0.22 0.05 -0.00 -0.00 0.01 7 1 -0.00 -0.24 -0.04 0.00 0.27 0.06 0.00 0.00 -0.17 8 6 -0.00 0.21 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.06 9 6 0.00 -0.20 -0.02 0.00 -0.13 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.20 -0.02 -0.00 0.13 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.21 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.06 12 1 0.00 0.31 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.65 13 6 0.00 -0.17 0.03 0.00 -0.22 0.05 0.00 -0.00 0.01 14 6 0.00 0.11 -0.06 -0.00 0.16 -0.09 0.00 -0.01 -0.00 15 6 0.00 -0.11 -0.06 0.00 -0.16 -0.09 -0.00 0.01 -0.00 16 6 -0.00 0.17 0.03 -0.00 0.22 0.05 -0.00 0.00 0.01 17 1 -0.00 -0.24 0.04 -0.00 -0.27 0.06 -0.00 -0.00 -0.17 18 1 0.00 0.01 0.17 0.00 0.01 0.26 -0.00 -0.08 0.05 19 1 0.00 -0.01 0.17 0.00 -0.01 0.26 0.00 0.08 0.05 20 1 -0.00 0.24 0.04 -0.00 0.27 0.06 0.00 0.00 -0.17 21 1 0.00 -0.31 -0.00 -0.00 -0.00 0.03 0.00 -0.00 0.65 22 1 -0.00 0.24 -0.04 0.00 -0.27 0.06 -0.00 -0.00 -0.17 23 1 0.00 -0.01 -0.17 -0.00 0.01 0.26 0.00 -0.08 0.05 24 1 0.00 0.01 -0.17 -0.00 -0.01 0.26 -0.00 0.08 0.05 58 59 60 AG B3G B1U Frequencies -- 3153.0625 3155.7901 3156.5223 Red. masses -- 1.0898 1.0856 1.0863 Frc consts -- 6.3833 6.3700 6.3771 IR Inten -- 0.0000 0.0000 11.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.02 0.01 2 6 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 3 6 0.00 0.00 0.01 -0.00 0.00 -0.03 0.00 0.00 -0.03 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 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 -0.03 7 1 -0.00 -0.00 0.16 -0.00 0.00 0.39 -0.00 0.00 0.34 8 6 0.00 -0.00 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.02 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 12 1 -0.00 0.00 0.66 -0.00 0.00 0.00 -0.00 -0.00 0.27 13 6 0.00 -0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 -0.03 14 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.02 0.01 15 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 16 6 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.03 17 1 -0.00 0.00 0.16 -0.00 0.00 -0.39 0.00 -0.00 0.34 18 1 0.00 0.04 -0.02 -0.00 -0.27 0.15 0.00 0.27 -0.15 19 1 0.00 0.04 0.02 0.00 0.27 0.15 -0.00 -0.27 -0.15 20 1 0.00 0.00 -0.16 -0.00 -0.00 -0.39 0.00 0.00 0.34 21 1 -0.00 0.00 -0.66 -0.00 -0.00 0.00 0.00 0.00 0.27 22 1 -0.00 -0.00 -0.16 0.00 -0.00 0.39 0.00 -0.00 0.34 23 1 0.00 -0.04 0.02 -0.00 0.27 -0.15 -0.00 0.27 -0.15 24 1 0.00 -0.04 -0.02 0.00 -0.27 -0.15 0.00 -0.27 -0.15 61 62 63 B2U AG B3G Frequencies -- 3160.1184 3161.4569 3173.0009 Red. masses -- 1.0876 1.0877 1.0933 Frc consts -- 6.3993 6.4053 6.4855 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.03 -0.01 2 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.01 3 6 0.00 -0.00 0.04 0.00 -0.00 0.04 -0.00 -0.00 -0.03 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 -0.04 -0.00 -0.00 -0.04 0.00 0.00 -0.03 7 1 -0.00 0.00 0.46 -0.00 0.00 0.43 -0.00 -0.00 0.31 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 12 1 0.00 -0.00 0.00 0.00 0.00 -0.23 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.04 -0.00 0.00 0.04 0.00 -0.00 0.03 14 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.03 0.01 15 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.03 0.01 16 6 0.00 -0.00 0.04 -0.00 0.00 -0.04 0.00 0.00 0.03 17 1 -0.00 0.00 -0.46 0.00 -0.00 0.43 -0.00 -0.00 -0.31 18 1 -0.00 -0.17 0.10 0.00 0.17 -0.10 0.00 0.34 -0.19 19 1 -0.00 -0.17 -0.10 0.00 0.17 0.10 -0.00 -0.34 -0.19 20 1 0.00 0.00 0.46 -0.00 -0.00 -0.43 -0.00 0.00 -0.31 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.23 -0.00 -0.00 0.00 22 1 -0.00 0.00 -0.46 -0.00 0.00 -0.43 0.00 0.00 0.31 23 1 0.00 -0.17 0.10 0.00 -0.17 0.10 0.00 -0.34 0.19 24 1 0.00 -0.17 -0.10 0.00 -0.17 -0.10 -0.00 0.34 0.19 64 65 66 B1U B2U AG Frequencies -- 3173.2612 3184.8053 3185.1648 Red. masses -- 1.0934 1.0966 1.0966 Frc consts -- 6.4869 6.5536 6.5548 IR Inten -- 55.0208 48.4428 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.01 0.00 -0.04 -0.02 -0.00 0.04 0.02 2 6 0.00 -0.03 0.01 0.00 -0.04 0.02 -0.00 0.04 -0.02 3 6 0.00 0.00 0.03 0.00 0.00 0.02 -0.00 -0.00 -0.02 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 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.02 7 1 0.00 0.00 -0.32 -0.00 -0.00 0.19 0.00 0.00 -0.20 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.03 13 6 0.00 -0.00 0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.02 14 6 0.00 0.03 0.01 -0.00 -0.04 -0.02 -0.00 -0.04 -0.02 15 6 -0.00 -0.03 0.01 -0.00 -0.04 0.02 -0.00 -0.04 0.02 16 6 -0.00 0.00 0.03 -0.00 0.00 0.02 -0.00 0.00 0.02 17 1 -0.00 -0.00 -0.32 -0.00 -0.00 -0.19 -0.00 -0.00 -0.20 18 1 0.00 0.33 -0.18 0.00 0.40 -0.23 0.00 0.40 -0.23 19 1 -0.00 -0.33 -0.18 0.00 0.40 0.23 0.00 0.40 0.23 20 1 0.00 0.00 -0.32 -0.00 -0.00 0.19 -0.00 -0.00 0.20 21 1 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 22 1 -0.00 -0.00 -0.32 -0.00 -0.00 -0.19 0.00 0.00 0.20 23 1 -0.00 0.33 -0.18 -0.00 0.40 -0.23 0.00 -0.40 0.23 24 1 0.00 -0.33 -0.18 -0.00 0.40 0.23 0.00 -0.40 -0.23 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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: 178.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 836.617529 3976.664585 4813.282114 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10353 0.02178 0.01799 Rotational constants (GHZ): 2.15719 0.45383 0.37495 Zero-point vibrational energy 507034.4 (Joules/Mol) 121.18414 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.78 172.37 336.35 339.35 382.81 (Kelvin) 558.60 570.39 572.49 685.99 694.38 725.81 772.21 852.12 889.72 926.40 953.23 1059.35 1090.17 1097.81 1102.07 1126.00 1178.65 1207.85 1241.52 1292.75 1316.04 1328.46 1342.57 1389.13 1397.33 1418.26 1419.03 1473.14 1480.28 1621.41 1664.38 1691.07 1711.81 1716.37 1745.73 1850.28 1863.65 1868.66 1929.59 1978.12 2027.79 2043.67 2044.59 2139.20 2141.57 2184.94 2267.86 2287.49 2332.17 2392.78 2396.37 4533.85 4536.55 4540.48 4541.53 4546.71 4548.63 4565.24 4565.62 4582.22 4582.74 Zero-point correction= 0.193119 (Hartree/Particle) Thermal correction to Energy= 0.202608 Thermal correction to Enthalpy= 0.203552 Thermal correction to Gibbs Free Energy= 0.159609 Sum of electronic and zero-point Energies= -539.482600 Sum of electronic and thermal Energies= -539.473111 Sum of electronic and thermal Enthalpies= -539.472167 Sum of electronic and thermal Free Energies= -539.516111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.139 40.858 92.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 28.394 Vibrational 125.361 34.897 22.655 Vibration 1 0.602 1.957 3.671 Vibration 2 0.609 1.933 3.104 Vibration 3 0.654 1.789 1.850 Vibration 4 0.655 1.786 1.834 Vibration 5 0.672 1.735 1.622 Vibration 6 0.756 1.495 1.007 Vibration 7 0.763 1.478 0.976 Vibration 8 0.764 1.475 0.970 Vibration 9 0.833 1.302 0.719 Vibration 10 0.839 1.289 0.703 Vibration 11 0.860 1.240 0.647 Vibration 12 0.892 1.169 0.572 Vibration 13 0.950 1.048 0.463 Vibration 14 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.384785D-73 -73.414782 -169.043783 Total V=0 0.259308D+16 15.413815 35.491622 Vib (Bot) 0.115032D-86 -86.939181 -200.184863 Vib (Bot) 1 0.229733D+01 0.361223 0.831746 Vib (Bot) 2 0.170587D+01 0.231945 0.534074 Vib (Bot) 3 0.841110D+00 -0.075147 -0.173033 Vib (Bot) 4 0.832909D+00 -0.079402 -0.182831 Vib (Bot) 5 0.727809D+00 -0.137983 -0.317717 Vib (Bot) 6 0.462999D+00 -0.334420 -0.770031 Vib (Bot) 7 0.450758D+00 -0.346056 -0.796824 Vib (Bot) 8 0.448629D+00 -0.348113 -0.801560 Vib (Bot) 9 0.351746D+00 -0.453771 -1.044847 Vib (Bot) 10 0.345762D+00 -0.461223 -1.062006 Vib (Bot) 11 0.324504D+00 -0.488780 -1.125458 Vib (Bot) 12 0.296109D+00 -0.528549 -1.217028 Vib (Bot) 13 0.254127D+00 -0.594950 -1.369923 Vib (Bot) 14 0.236888D+00 -0.625456 -1.440166 Vib (V=0) 0.775204D+02 1.889416 4.350541 Vib (V=0) 1 0.285111D+01 0.455014 1.047708 Vib (V=0) 2 0.227763D+01 0.357484 0.823137 Vib (V=0) 3 0.147850D+01 0.169822 0.391029 Vib (V=0) 4 0.147146D+01 0.167749 0.386256 Vib (V=0) 5 0.138301D+01 0.140825 0.324262 Vib (V=0) 6 0.118145D+01 0.072414 0.166739 Vib (V=0) 7 0.117319D+01 0.069368 0.159726 Vib (V=0) 8 0.117176D+01 0.068840 0.158511 Vib (V=0) 9 0.111133D+01 0.045843 0.105558 Vib (V=0) 10 0.110791D+01 0.044503 0.102473 Vib (V=0) 11 0.109607D+01 0.039839 0.091734 Vib (V=0) 12 0.108110D+01 0.033867 0.077982 Vib (V=0) 13 0.106087D+01 0.025664 0.059094 Vib (V=0) 14 0.105328D+01 0.022543 0.051907 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.934050D+08 7.970370 18.352456 Rotational 0.358121D+06 5.554029 12.788625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062812 -0.000000000 -0.000252571 2 6 0.000062812 -0.000000000 0.000252571 3 6 -0.000139837 -0.000000000 0.000020555 4 6 -0.000095033 -0.000000000 -0.000378437 5 6 -0.000095033 -0.000000000 0.000378437 6 6 -0.000139837 -0.000000000 -0.000020555 7 1 0.000080685 0.000000000 0.000001673 8 6 0.000000000 0.000000000 -0.000271457 9 6 0.000095033 0.000000000 0.000378437 10 6 0.000095033 -0.000000000 -0.000378437 11 6 -0.000000000 0.000000000 0.000271457 12 1 0.000000000 -0.000000000 -0.000002432 13 6 0.000139837 -0.000000000 0.000020555 14 6 -0.000062812 -0.000000000 0.000252571 15 6 -0.000062812 -0.000000000 -0.000252571 16 6 0.000139837 -0.000000000 -0.000020555 17 1 -0.000080685 -0.000000000 0.000001673 18 1 0.000056389 0.000000000 0.000103890 19 1 0.000056389 0.000000000 -0.000103890 20 1 -0.000080685 0.000000000 -0.000001673 21 1 -0.000000000 -0.000000000 0.000002432 22 1 0.000080685 0.000000000 -0.000001673 23 1 -0.000056389 0.000000000 -0.000103890 24 1 -0.000056389 0.000000000 0.000103890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378437 RMS 0.000128516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202717 RMS 0.000060310 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 --- 0.01316 0.01369 0.01443 0.01482 0.01598 Eigenvalues --- 0.01690 0.01839 0.01928 0.02073 0.02079 Eigenvalues --- 0.02145 0.02268 0.02303 0.02306 0.02355 Eigenvalues --- 0.02360 0.02421 0.02731 0.02739 0.02747 Eigenvalues --- 0.02840 0.10937 0.11027 0.11450 0.11458 Eigenvalues --- 0.11753 0.11915 0.12362 0.12391 0.12396 Eigenvalues --- 0.12568 0.17841 0.18017 0.18462 0.18905 Eigenvalues --- 0.19469 0.20075 0.20164 0.20206 0.20466 Eigenvalues --- 0.24069 0.24998 0.29369 0.34239 0.34331 Eigenvalues --- 0.34433 0.35214 0.35216 0.35399 0.35505 Eigenvalues --- 0.35507 0.35692 0.35698 0.35897 0.35973 Eigenvalues --- 0.36158 0.38469 0.39526 0.40452 0.41031 Eigenvalues --- 0.44956 0.48101 0.49097 0.49163 0.50984 Eigenvalues --- 0.51229 Angle between quadratic step and forces= 28.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046696 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.07D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68787 0.00013 0.00000 0.00061 0.00061 2.68848 R2 2.57856 -0.00002 0.00000 -0.00022 -0.00022 2.57834 R3 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R4 2.57856 -0.00002 0.00000 -0.00022 -0.00022 2.57834 R5 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R6 2.69588 0.00007 0.00000 0.00034 0.00034 2.69622 R7 2.04931 -0.00000 0.00000 -0.00001 -0.00001 2.04929 R8 2.72314 -0.00020 0.00000 -0.00083 -0.00083 2.72231 R9 2.63787 0.00019 0.00000 0.00046 0.00046 2.63834 R10 2.69588 0.00007 0.00000 0.00034 0.00034 2.69622 R11 2.63787 0.00019 0.00000 0.00046 0.00046 2.63834 R12 2.04931 -0.00000 0.00000 -0.00001 -0.00001 2.04929 R13 2.63787 0.00019 0.00000 0.00046 0.00046 2.63834 R14 2.05094 -0.00000 0.00000 -0.00005 -0.00005 2.05089 R15 2.72314 -0.00020 0.00000 -0.00083 -0.00083 2.72231 R16 2.69588 0.00007 0.00000 0.00034 0.00034 2.69622 R17 2.63787 0.00019 0.00000 0.00046 0.00046 2.63834 R18 2.69588 0.00007 0.00000 0.00034 0.00034 2.69622 R19 2.05094 -0.00000 0.00000 -0.00005 -0.00005 2.05089 R20 2.57856 -0.00002 0.00000 -0.00022 -0.00022 2.57834 R21 2.04931 -0.00000 0.00000 -0.00001 -0.00001 2.04929 R22 2.68787 0.00013 0.00000 0.00061 0.00061 2.68848 R23 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R24 2.57856 -0.00002 0.00000 -0.00022 -0.00022 2.57834 R25 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R26 2.04931 -0.00000 0.00000 -0.00001 -0.00001 2.04929 A1 2.10229 -0.00002 0.00000 -0.00000 -0.00000 2.10229 A2 2.08521 -0.00011 0.00000 -0.00114 -0.00114 2.08407 A3 2.09568 0.00013 0.00000 0.00114 0.00114 2.09682 A4 2.10229 -0.00002 0.00000 -0.00000 -0.00000 2.10229 A5 2.08521 -0.00011 0.00000 -0.00114 -0.00114 2.08407 A6 2.09568 0.00013 0.00000 0.00114 0.00114 2.09682 A7 2.11146 -0.00002 0.00000 -0.00019 -0.00019 2.11127 A8 2.10156 0.00009 0.00000 0.00086 0.00086 2.10242 A9 2.07017 -0.00007 0.00000 -0.00067 -0.00067 2.06950 A10 2.06943 0.00004 0.00000 0.00019 0.00019 2.06962 A11 2.13498 -0.00005 0.00000 -0.00036 -0.00036 2.13463 A12 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A13 2.06943 0.00004 0.00000 0.00019 0.00019 2.06962 A14 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A15 2.13498 -0.00005 0.00000 -0.00036 -0.00036 2.13463 A16 2.11146 -0.00002 0.00000 -0.00019 -0.00019 2.11127 A17 2.10156 0.00009 0.00000 0.00086 0.00086 2.10242 A18 2.07017 -0.00007 0.00000 -0.00067 -0.00067 2.06950 A19 2.12564 -0.00003 0.00000 -0.00033 -0.00033 2.12531 A20 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A21 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A22 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A23 2.13498 -0.00005 0.00000 -0.00036 -0.00036 2.13463 A24 2.06943 0.00004 0.00000 0.00019 0.00019 2.06962 A25 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A26 2.06943 0.00004 0.00000 0.00019 0.00019 2.06962 A27 2.13498 -0.00005 0.00000 -0.00036 -0.00036 2.13463 A28 2.12564 -0.00003 0.00000 -0.00033 -0.00033 2.12531 A29 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A30 2.07877 0.00002 0.00000 0.00017 0.00017 2.07894 A31 2.11146 -0.00002 0.00000 -0.00019 -0.00019 2.11127 A32 2.07017 -0.00007 0.00000 -0.00067 -0.00067 2.06950 A33 2.10156 0.00009 0.00000 0.00086 0.00086 2.10242 A34 2.10229 -0.00002 0.00000 -0.00000 -0.00000 2.10229 A35 2.09568 0.00013 0.00000 0.00114 0.00114 2.09682 A36 2.08521 -0.00011 0.00000 -0.00114 -0.00114 2.08407 A37 2.10229 -0.00002 0.00000 -0.00000 -0.00000 2.10229 A38 2.08521 -0.00011 0.00000 -0.00114 -0.00114 2.08407 A39 2.09568 0.00013 0.00000 0.00114 0.00114 2.09682 A40 2.11146 -0.00002 0.00000 -0.00019 -0.00019 2.11127 A41 2.07017 -0.00007 0.00000 -0.00067 -0.00067 2.06950 A42 2.10156 0.00009 0.00000 0.00086 0.00086 2.10242 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001734 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-1.366453D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4224 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3645 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3645 -DE/DX = 0.0 ! ! R5 R(2,23) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4266 -DE/DX = 0.0001 ! ! R7 R(3,22) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.441 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.3959 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.4266 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.3959 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3959 -DE/DX = 0.0002 ! ! R14 R(8,21) 1.0853 -DE/DX = 0.0 ! ! R15 R(9,10) 1.441 -DE/DX = -0.0002 ! ! R16 R(9,16) 1.4266 -DE/DX = 0.0001 ! ! R17 R(10,11) 1.3959 -DE/DX = 0.0002 ! ! R18 R(10,13) 1.4266 -DE/DX = 0.0001 ! ! R19 R(11,12) 1.0853 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3645 -DE/DX = 0.0 ! ! R21 R(13,20) 1.0844 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4224 -DE/DX = 0.0001 ! ! R23 R(14,19) 1.0835 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3645 -DE/DX = 0.0 ! ! R25 R(15,18) 1.0835 -DE/DX = 0.0 ! ! R26 R(16,17) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4526 -DE/DX = 0.0 ! ! A2 A(2,1,24) 119.4735 -DE/DX = -0.0001 ! ! A3 A(6,1,24) 120.0738 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.4526 -DE/DX = 0.0 ! ! A5 A(1,2,23) 119.4735 -DE/DX = -0.0001 ! ! A6 A(3,2,23) 120.0738 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 120.9776 -DE/DX = 0.0 ! ! A8 A(2,3,22) 120.4106 -DE/DX = 0.0001 ! ! A9 A(4,3,22) 118.6118 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.5697 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.3254 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 119.1049 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5697 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.1049 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.3254 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.9776 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.4106 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 118.6118 -DE/DX = -0.0001 ! ! A19 A(5,8,9) 121.7902 -DE/DX = 0.0 ! ! A20 A(5,8,21) 119.1049 -DE/DX = 0.0 ! ! A21 A(9,8,21) 119.1049 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.1049 -DE/DX = 0.0 ! ! A23 A(8,9,16) 122.3254 -DE/DX = -0.0001 ! ! A24 A(10,9,16) 118.5697 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.1049 -DE/DX = 0.0 ! ! A26 A(9,10,13) 118.5697 -DE/DX = 0.0 ! ! A27 A(11,10,13) 122.3254 -DE/DX = -0.0001 ! ! A28 A(4,11,10) 121.7902 -DE/DX = 0.0 ! ! A29 A(4,11,12) 119.1049 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.1049 -DE/DX = 0.0 ! ! A31 A(10,13,14) 120.9776 -DE/DX = 0.0 ! ! A32 A(10,13,20) 118.6118 -DE/DX = -0.0001 ! ! A33 A(14,13,20) 120.4106 -DE/DX = 0.0001 ! ! A34 A(13,14,15) 120.4526 -DE/DX = 0.0 ! ! A35 A(13,14,19) 120.0738 -DE/DX = 0.0001 ! ! A36 A(15,14,19) 119.4735 -DE/DX = -0.0001 ! ! A37 A(14,15,16) 120.4526 -DE/DX = 0.0 ! ! A38 A(14,15,18) 119.4735 -DE/DX = -0.0001 ! ! A39 A(16,15,18) 120.0738 -DE/DX = 0.0001 ! ! A40 A(9,16,15) 120.9776 -DE/DX = 0.0 ! ! A41 A(9,16,17) 118.6118 -DE/DX = -0.0001 ! ! A42 A(15,16,17) 120.4106 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,23) 180.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(24,1,2,23) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(24,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(24,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,22) 180.0 -DE/DX = 0.0 ! ! D11 D(23,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(23,2,3,22) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(22,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(22,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,11,10) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,11,12) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,11,10) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,11,12) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,21) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,21) 0.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,8,9,16) 180.0 -DE/DX = 0.0 ! ! D35 D(21,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(21,8,9,16) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,13) 180.0 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(16,9,10,13) 0.0 -DE/DX = 0.0 ! ! D41 D(8,9,16,15) 180.0 -DE/DX = 0.0 ! ! D42 D(8,9,16,17) 0.0 -DE/DX = 0.0 ! ! D43 D(10,9,16,15) 0.0 -DE/DX = 0.0 ! ! D44 D(10,9,16,17) 180.0 -DE/DX = 0.0 ! ! D45 D(9,10,11,4) 0.0 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D47 D(13,10,11,4) 180.0 -DE/DX = 0.0 ! ! D48 D(13,10,11,12) 0.0 -DE/DX = 0.0 ! ! D49 D(9,10,13,14) 0.0 -DE/DX = 0.0 ! ! D50 D(9,10,13,20) 180.0 -DE/DX = 0.0 ! ! D51 D(11,10,13,14) 180.0 -DE/DX = 0.0 ! ! D52 D(11,10,13,20) 0.0 -DE/DX = 0.0 ! ! D53 D(10,13,14,15) 0.0 -DE/DX = 0.0 ! ! D54 D(10,13,14,19) 180.0 -DE/DX = 0.0 ! ! D55 D(20,13,14,15) 180.0 -DE/DX = 0.0 ! ! D56 D(20,13,14,19) 0.0 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D58 D(13,14,15,18) 180.0 -DE/DX = 0.0 ! ! D59 D(19,14,15,16) 180.0 -DE/DX = 0.0 ! ! D60 D(19,14,15,18) 0.0 -DE/DX = 0.0 ! ! D61 D(14,15,16,9) 0.0 -DE/DX = 0.0 ! ! D62 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D63 D(18,15,16,9) 180.0 -DE/DX = 0.0 ! ! D64 D(18,15,16,17) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.180133D+03 0.266930D+02 0.297000D+02 aniso 0.181556D+03 0.269039D+02 0.299346D+02 xx 0.291804D+03 0.432409D+02 0.481120D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.838659D+02 0.124276D+02 0.138276D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.164730D+03 0.244104D+02 0.271602D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C14H10\ESSELMAN\18-Jan- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C14H10 anthracene\\0,1\C,0.0521504218,0.,0.0010700275\C,0 .0521504218,0.,1.4234299725\C,1.2284269969,0.,2.1150005377\C,2.4813163 359,0.,1.4327614198\C,2.4813163359,0.,-0.0082614198\C,1.2284269969,0., -0.6905005377\H,1.2276307072,0.,-1.7749468534\C,3.7009595631,0.,-0.687 2423421\C,4.9206027902,0.,-0.0082614198\C,4.9206027902,0.,1.4327614198 \C,3.7009595631,0.,2.1117423421\H,3.7009595631,0.,3.1970528476\C,6.173 4921293,0.,2.1150005377\C,7.3497687043,0.,1.4234299725\C,7.3497687043, 0.,0.0010700275\C,6.1734921293,0.,-0.6905005377\H,6.1742884189,0.,-1.7 749468534\H,8.2930810077,0.,-0.5320556802\H,8.2930810077,0.,1.95655568 02\H,6.1742884189,0.,3.1994468534\H,3.7009595631,0.,-1.7725528476\H,1. 2276307072,0.,3.1994468534\H,-0.8911618815,0.,1.9565556802\H,-0.891161 8815,0.,-0.5320556802\\Version=ES64L-G16RevC.01\State=1-AG\HF=-539.675 7197\RMSD=1.899e-09\RMSF=1.285e-04\ZeroPoint=0.1931192\Thermal=0.20260 82\ETot=-539.4731115\HTot=-539.4721673\GTot=-539.5161111\Dipole=0.,0., 0.\DipoleDeriv=-0.0820461,0.,0.1431065,0.,-0.1385326,0.,0.070607,0.,0. 069793,-0.082046,0.,-0.1431065,0.,-0.1385326,0.,-0.070607,0.,0.0697929 ,0.0254658,0.,0.0023858,0.,-0.1344449,0.,-0.0882238,0.,0.1000755,0.105 9382,0.,-0.0417903,0.,0.0098557,0.,0.039811,0.,-0.1412501,0.1059381,0. 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THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 58 minutes 9.7 seconds. Elapsed time: 0 days 0 hours 58 minutes 20.7 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 16:05:50 2025.