Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515457/Gau-31624.inp" -scrdir="/scratch/webmo-13362/515457/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31625. 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 10-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --------------------- C14H12 trans stilbene --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.309 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 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. A23 120. A24 120. D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 180. D15 0. D16 0. D17 0. D18 180. D19 180. D20 180. D21 180. D22 180. D23 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,26) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,14) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.4245 estimate D2E/DX2 ! ! R18 R(15,20) 1.4245 estimate D2E/DX2 ! ! R19 R(16,17) 1.4245 estimate D2E/DX2 ! ! R20 R(16,25) 1.09 estimate D2E/DX2 ! ! R21 R(17,18) 1.4245 estimate D2E/DX2 ! ! R22 R(17,24) 1.09 estimate D2E/DX2 ! ! R23 R(18,19) 1.4245 estimate D2E/DX2 ! ! R24 R(18,23) 1.09 estimate D2E/DX2 ! ! R25 R(19,20) 1.4245 estimate D2E/DX2 ! ! R26 R(19,22) 1.09 estimate D2E/DX2 ! ! R27 R(20,21) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,26) 120.0 estimate D2E/DX2 ! ! A3 A(15,1,26) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A26 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A27 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A28 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A29 A(15,16,25) 120.0 estimate D2E/DX2 ! ! A30 A(17,16,25) 120.0 estimate D2E/DX2 ! ! A31 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A32 A(16,17,24) 120.0 estimate D2E/DX2 ! ! A33 A(18,17,24) 120.0 estimate D2E/DX2 ! ! A34 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A35 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A36 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A38 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A39 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A40 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A41 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A42 A(19,20,21) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,15,20) 0.0 estimate D2E/DX2 ! ! D7 D(26,1,15,16) 0.0 estimate D2E/DX2 ! ! D8 D(26,1,15,20) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D23 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D27 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D31 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D37 D(1,15,16,17) 180.0 estimate D2E/DX2 ! ! D38 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D39 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D40 D(20,15,16,25) 180.0 estimate D2E/DX2 ! ! D41 D(1,15,20,19) 180.0 estimate D2E/DX2 ! ! D42 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D43 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D44 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D45 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D46 D(15,16,17,24) 180.0 estimate D2E/DX2 ! ! D47 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D48 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D49 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D50 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D51 D(24,17,18,19) 180.0 estimate D2E/DX2 ! ! D52 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D53 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D54 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D55 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D56 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D57 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D58 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D59 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D60 D(22,19,20,21) 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= 139 maximum allowed number of steps= 156. 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 1.309000 3 6 0 1.333679 0.000000 2.079000 4 6 0 1.333679 0.000000 3.503500 5 6 0 2.567332 0.000000 4.215750 6 6 0 3.800985 0.000000 3.503500 7 6 0 3.800985 0.000000 2.079000 8 6 0 2.567332 0.000000 1.366750 9 1 0 2.567332 0.000000 0.276750 10 1 0 4.744953 0.000000 1.534000 11 1 0 4.744953 0.000000 4.048500 12 1 0 2.567332 0.000000 5.305750 13 1 0 0.389711 0.000000 4.048500 14 1 0 -0.943968 0.000000 1.854000 15 6 0 -1.333679 0.000000 -0.770000 16 6 0 -1.333679 0.000000 -2.194500 17 6 0 -2.567332 0.000000 -2.906750 18 6 0 -3.800985 0.000000 -2.194500 19 6 0 -3.800985 0.000000 -0.770000 20 6 0 -2.567332 0.000000 -0.057750 21 1 0 -2.567332 0.000000 1.032250 22 1 0 -4.744953 0.000000 -0.225000 23 1 0 -4.744953 0.000000 -2.739500 24 1 0 -2.567332 0.000000 -3.996750 25 1 0 -0.389711 0.000000 -2.739500 26 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 C 3.748761 2.567982 1.424500 0.000000 5 C 4.935964 3.878194 2.467306 1.424500 0.000000 6 C 5.169333 4.389000 2.849000 2.467306 1.424500 7 C 4.332405 3.878194 2.467306 2.849000 2.467306 8 C 2.908471 2.567982 1.424500 2.467306 2.849000 9 H 2.582206 2.767081 2.184034 3.454536 3.939000 10 H 4.986756 4.750285 3.454536 3.939000 3.454536 11 H 6.237382 5.479000 3.939000 3.454536 2.184034 12 H 5.894250 4.750285 3.454536 2.184034 1.090000 13 H 4.067214 2.767081 2.184034 1.090000 2.184034 14 H 2.080479 1.090000 2.288733 2.812210 4.231677 15 C 1.540000 2.470008 3.902768 5.037619 6.330529 16 C 2.567982 3.748761 5.037619 6.291423 7.503945 17 C 3.878194 4.935964 6.330529 7.503945 8.780364 18 C 4.389000 5.169333 6.680388 7.670201 9.035861 19 C 3.878194 4.332405 5.872102 6.680388 8.087841 20 C 2.567982 2.908471 4.447875 5.282082 6.680388 21 H 2.767081 2.582206 4.039007 4.617896 6.041478 22 H 4.750285 4.986756 6.500630 7.131023 8.555103 23 H 5.479000 6.237382 7.756785 8.713485 10.091829 24 H 4.750285 5.894250 7.220293 8.454090 9.685553 25 H 2.767081 4.067214 5.117423 6.476506 7.557752 26 H 1.090000 2.080479 2.652782 4.067214 5.029916 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 H 5.023488 4.750285 3.544946 3.849279 5.697914 15 C 6.680388 5.872102 4.447875 4.039007 6.500630 16 C 7.670201 6.680388 5.282082 4.617896 7.131023 17 C 9.035861 8.087841 6.680388 6.041478 8.555103 18 C 9.500377 8.720824 7.296436 6.830999 9.323882 19 C 8.720824 8.118298 6.717230 6.453771 8.851072 20 C 7.296436 6.717230 5.328600 5.145549 7.483528 21 H 6.830999 6.453771 5.145549 5.189948 7.329480 22 H 9.323882 8.851072 7.483528 7.329480 9.651549 23 H 10.583389 9.810760 8.386347 7.909948 10.407744 24 H 9.839168 8.801716 7.425087 6.680388 9.168354 25 H 7.519108 6.385913 5.060178 4.223964 6.680388 26 H 4.955089 3.879166 2.508007 1.819502 4.332405 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 6.097512 4.923800 2.567982 0.000000 15 C 7.756785 7.220293 5.117423 2.652782 0.000000 16 C 8.713485 8.454090 6.476506 4.067214 1.424500 17 C 10.091829 9.685553 7.557752 5.029916 2.467306 18 C 10.583389 9.839168 7.519108 4.955089 2.849000 19 C 9.810760 8.801716 6.385913 3.879166 2.467306 20 C 8.386347 7.425087 5.060178 2.508007 1.424500 21 H 7.909948 6.680388 4.223964 1.819502 2.184034 22 H 10.407744 9.168354 6.680388 4.332405 3.454536 23 H 11.667702 10.871778 8.511270 5.962192 3.939000 24 H 10.871778 10.625502 8.571473 6.071786 3.454536 25 H 8.511270 8.571473 6.832602 4.626818 2.184034 26 H 5.962192 6.071786 4.626818 3.052786 2.288733 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 H 2.812210 4.231677 5.023488 4.750285 3.544946 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 H 3.849279 5.697914 6.097512 4.923800 2.567982 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566814 0.327250 -0.000000 2 6 0 0.566814 -0.327250 -0.000000 3 6 0 0.566814 -1.867250 0.000000 4 6 0 1.800467 -2.579500 0.000000 5 6 0 1.800467 -4.004000 0.000000 6 6 0 0.566814 -4.716250 -0.000000 7 6 0 -0.666840 -4.004000 -0.000000 8 6 0 -0.666840 -2.579500 -0.000000 9 1 0 -1.610807 -2.034500 -0.000000 10 1 0 -1.610807 -4.549000 -0.000000 11 1 0 0.566814 -5.806250 -0.000000 12 1 0 2.744435 -4.549000 0.000000 13 1 0 2.744435 -2.034500 0.000000 14 1 0 1.510781 0.217750 0.000000 15 6 0 -0.566814 1.867250 -0.000000 16 6 0 -1.800467 2.579500 0.000000 17 6 0 -1.800467 4.004000 0.000000 18 6 0 -0.566814 4.716250 -0.000000 19 6 0 0.666840 4.004000 -0.000000 20 6 0 0.666840 2.579500 -0.000000 21 1 0 1.610807 2.034500 -0.000000 22 1 0 1.610807 4.549000 -0.000000 23 1 0 -0.566814 5.806250 -0.000000 24 1 0 -2.744435 4.549000 0.000000 25 1 0 -2.744435 2.034500 0.000000 26 1 0 -1.510781 -0.217750 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5953670 0.2620468 0.2380151 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 723.7576114515 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 5.49D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AU) (BG) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.688035822 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.20732 -10.20732 -10.19758 -10.19758 -10.19674 Alpha occ. eigenvalues -- -10.19674 -10.19528 -10.19528 -10.19525 -10.19525 Alpha occ. eigenvalues -- -10.19518 -10.19518 -10.19252 -10.19146 -0.84730 Alpha occ. eigenvalues -- -0.83834 -0.79321 -0.74425 -0.73707 -0.73643 Alpha occ. eigenvalues -- -0.70572 -0.62187 -0.60415 -0.60118 -0.58144 Alpha occ. eigenvalues -- -0.54496 -0.51784 -0.50530 -0.46760 -0.46080 Alpha occ. eigenvalues -- -0.44940 -0.43294 -0.42595 -0.41926 -0.41267 Alpha occ. eigenvalues -- -0.40746 -0.37614 -0.36786 -0.35595 -0.34911 Alpha occ. eigenvalues -- -0.34571 -0.33678 -0.32879 -0.30417 -0.25419 Alpha occ. eigenvalues -- -0.24559 -0.24544 -0.20724 Alpha virt. eigenvalues -- -0.04301 -0.00584 -0.00524 0.01179 0.06890 Alpha virt. eigenvalues -- 0.08804 0.09721 0.09977 0.13195 0.14453 Alpha virt. eigenvalues -- 0.15282 0.15409 0.16166 0.16203 0.17089 Alpha virt. eigenvalues -- 0.17706 0.17800 0.21189 0.23048 0.25338 Alpha virt. eigenvalues -- 0.26700 0.27342 0.28839 0.29208 0.31796 Alpha virt. eigenvalues -- 0.32938 0.33267 0.35299 0.38327 0.45147 Alpha virt. eigenvalues -- 0.45649 0.49817 0.50958 0.52423 0.52651 Alpha virt. eigenvalues -- 0.52894 0.55065 0.55287 0.55292 0.55793 Alpha virt. eigenvalues -- 0.56075 0.58420 0.58430 0.58825 0.58931 Alpha virt. eigenvalues -- 0.59192 0.59992 0.60257 0.60739 0.61123 Alpha virt. eigenvalues -- 0.61232 0.62374 0.62702 0.63178 0.64520 Alpha virt. eigenvalues -- 0.66431 0.67408 0.67735 0.72604 0.74120 Alpha virt. eigenvalues -- 0.76874 0.78073 0.80611 0.81317 0.82869 Alpha virt. eigenvalues -- 0.83679 0.83866 0.84150 0.85600 0.86083 Alpha virt. eigenvalues -- 0.88371 0.90442 0.91075 0.92283 0.92304 Alpha virt. eigenvalues -- 0.93413 0.95084 0.95231 0.96383 0.99274 Alpha virt. eigenvalues -- 1.02243 1.04511 1.04774 1.07365 1.08542 Alpha virt. eigenvalues -- 1.11383 1.12846 1.14203 1.17335 1.17442 Alpha virt. eigenvalues -- 1.19419 1.22587 1.25619 1.25997 1.29829 Alpha virt. eigenvalues -- 1.32871 1.33349 1.33671 1.41395 1.43417 Alpha virt. eigenvalues -- 1.43609 1.44025 1.44628 1.45029 1.46851 Alpha virt. eigenvalues -- 1.47368 1.48874 1.49017 1.50930 1.50994 Alpha virt. eigenvalues -- 1.53495 1.55998 1.60390 1.71825 1.72543 Alpha virt. eigenvalues -- 1.76651 1.78607 1.79992 1.80137 1.84315 Alpha virt. eigenvalues -- 1.86808 1.86974 1.90982 1.91307 1.96322 Alpha virt. eigenvalues -- 1.96415 1.96431 1.97936 2.00194 2.01859 Alpha virt. eigenvalues -- 2.02056 2.09932 2.10318 2.11238 2.11927 Alpha virt. eigenvalues -- 2.12297 2.12812 2.14843 2.20471 2.22937 Alpha virt. eigenvalues -- 2.23273 2.24625 2.27906 2.27909 2.28125 Alpha virt. eigenvalues -- 2.29776 2.32318 2.38246 2.43364 2.47731 Alpha virt. eigenvalues -- 2.49066 2.55635 2.57378 2.57436 2.59842 Alpha virt. eigenvalues -- 2.60136 2.61681 2.67227 2.68491 2.68829 Alpha virt. eigenvalues -- 2.71592 2.72182 2.72589 2.73808 2.78427 Alpha virt. eigenvalues -- 2.89479 2.92601 2.94479 3.10710 3.13849 Alpha virt. eigenvalues -- 3.33296 3.35161 4.04693 4.05184 4.08759 Alpha virt. eigenvalues -- 4.09206 4.11002 4.11364 4.18567 4.23724 Alpha virt. eigenvalues -- 4.32382 4.32634 4.37214 4.45157 4.66041 Alpha virt. eigenvalues -- 4.69944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047492 0.584448 -0.011866 0.006042 -0.000258 0.000015 2 C 0.584448 5.047492 0.362240 -0.041429 0.005104 0.000350 3 C -0.011866 0.362240 4.658049 0.512353 -0.012649 -0.030964 4 C 0.006042 -0.041429 0.512353 5.023081 0.502136 -0.035637 5 C -0.000258 0.005104 -0.012649 0.502136 4.890544 0.538931 6 C 0.000015 0.000350 -0.030964 -0.035637 0.538931 4.874477 7 C 0.000189 0.005674 -0.016693 -0.038233 -0.025102 0.533934 8 C -0.014147 -0.054058 0.524459 -0.060167 -0.036977 -0.035610 9 H 0.003963 -0.015504 -0.036255 0.005545 0.000189 0.004084 10 H 0.000015 -0.000150 0.003068 0.000682 0.004029 -0.041084 11 H -0.000000 0.000004 0.000497 0.004190 -0.041553 0.358781 12 H 0.000002 -0.000132 0.003051 -0.037657 0.356302 -0.040979 13 H 0.000171 -0.008659 -0.040941 0.354680 -0.044444 0.004157 14 H -0.056371 0.349250 -0.037194 -0.006587 0.000124 -0.000007 15 C 0.362240 -0.011866 0.003329 -0.000171 0.000001 0.000000 16 C -0.041429 0.006042 -0.000171 0.000001 -0.000000 -0.000000 17 C 0.005104 -0.000258 0.000001 -0.000000 0.000000 -0.000000 18 C 0.000350 0.000015 0.000000 -0.000000 -0.000000 0.000000 19 C 0.005674 0.000189 -0.000010 0.000000 0.000000 -0.000000 20 C -0.054058 -0.014147 0.000804 0.000004 -0.000000 0.000000 21 H -0.015504 0.003963 0.000382 -0.000015 -0.000001 0.000000 22 H -0.000150 0.000015 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000004 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000132 0.000002 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.008659 0.000171 0.000000 0.000000 -0.000000 0.000000 26 H 0.349250 -0.056371 -0.015892 0.000092 0.000008 -0.000018 7 8 9 10 11 12 1 C 0.000189 -0.014147 0.003963 0.000015 -0.000000 0.000002 2 C 0.005674 -0.054058 -0.015504 -0.000150 0.000004 -0.000132 3 C -0.016693 0.524459 -0.036255 0.003068 0.000497 0.003051 4 C -0.038233 -0.060167 0.005545 0.000682 0.004190 -0.037657 5 C -0.025102 -0.036977 0.000189 0.004029 -0.041553 0.356302 6 C 0.533934 -0.035610 0.004084 -0.041084 0.358781 -0.040979 7 C 4.891695 0.513144 -0.043829 0.356412 -0.041569 0.004101 8 C 0.513144 5.008120 0.347155 -0.037812 0.004263 0.000651 9 H -0.043829 0.347155 0.599822 -0.004301 -0.000149 0.000013 10 H 0.356412 -0.037812 -0.004301 0.590331 -0.004655 -0.000155 11 H -0.041569 0.004263 -0.000149 -0.004655 0.593419 -0.004676 12 H 0.004101 0.000651 0.000013 -0.000155 -0.004676 0.590731 13 H 0.000241 0.005194 -0.000143 0.000013 -0.000150 -0.004413 14 H -0.000075 0.004483 -0.000157 0.000001 -0.000000 -0.000003 15 C -0.000010 0.000804 0.000382 0.000000 -0.000000 -0.000000 16 C 0.000000 0.000004 -0.000015 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000020 0.000007 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000007 0.000004 0.000000 -0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 26 H 0.000355 0.003700 0.005279 0.000016 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000171 -0.056371 0.362240 -0.041429 0.005104 0.000350 2 C -0.008659 0.349250 -0.011866 0.006042 -0.000258 0.000015 3 C -0.040941 -0.037194 0.003329 -0.000171 0.000001 0.000000 4 C 0.354680 -0.006587 -0.000171 0.000001 -0.000000 -0.000000 5 C -0.044444 0.000124 0.000001 -0.000000 0.000000 -0.000000 6 C 0.004157 -0.000007 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000241 -0.000075 -0.000010 0.000000 0.000000 -0.000000 8 C 0.005194 0.004483 0.000804 0.000004 -0.000000 0.000000 9 H -0.000143 -0.000157 0.000382 -0.000015 -0.000001 0.000000 10 H 0.000013 0.000001 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000150 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.004413 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.598280 0.005090 0.000000 0.000000 -0.000000 0.000000 14 H 0.005090 0.607157 -0.015892 0.000092 0.000008 -0.000018 15 C 0.000000 -0.015892 4.658049 0.512353 -0.012649 -0.030964 16 C 0.000000 0.000092 0.512353 5.023081 0.502136 -0.035637 17 C -0.000000 0.000008 -0.012649 0.502136 4.890544 0.538931 18 C 0.000000 -0.000018 -0.030964 -0.035637 0.538931 4.874477 19 C -0.000000 0.000355 -0.016693 -0.038233 -0.025102 0.533934 20 C -0.000003 0.003700 0.524459 -0.060167 -0.036977 -0.035610 21 H 0.000001 0.005279 -0.036255 0.005545 0.000189 0.004084 22 H 0.000000 0.000016 0.003068 0.000682 0.004029 -0.041084 23 H 0.000000 -0.000000 0.000497 0.004190 -0.041553 0.358781 24 H 0.000000 0.000000 0.003051 -0.037657 0.356302 -0.040979 25 H 0.000000 0.000007 -0.040941 0.354680 -0.044444 0.004157 26 H 0.000007 0.006778 -0.037194 -0.006587 0.000124 -0.000007 19 20 21 22 23 24 1 C 0.005674 -0.054058 -0.015504 -0.000150 0.000004 -0.000132 2 C 0.000189 -0.014147 0.003963 0.000015 -0.000000 0.000002 3 C -0.000010 0.000804 0.000382 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000004 -0.000015 -0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000020 0.000007 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000007 0.000004 0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 14 H 0.000355 0.003700 0.005279 0.000016 -0.000000 0.000000 15 C -0.016693 0.524459 -0.036255 0.003068 0.000497 0.003051 16 C -0.038233 -0.060167 0.005545 0.000682 0.004190 -0.037657 17 C -0.025102 -0.036977 0.000189 0.004029 -0.041553 0.356302 18 C 0.533934 -0.035610 0.004084 -0.041084 0.358781 -0.040979 19 C 4.891695 0.513144 -0.043829 0.356412 -0.041569 0.004101 20 C 0.513144 5.008120 0.347155 -0.037812 0.004263 0.000651 21 H -0.043829 0.347155 0.599822 -0.004301 -0.000149 0.000013 22 H 0.356412 -0.037812 -0.004301 0.590331 -0.004655 -0.000155 23 H -0.041569 0.004263 -0.000149 -0.004655 0.593419 -0.004676 24 H 0.004101 0.000651 0.000013 -0.000155 -0.004676 0.590731 25 H 0.000241 0.005194 -0.000143 0.000013 -0.000150 -0.004413 26 H -0.000075 0.004483 -0.000157 0.000001 -0.000000 -0.000003 25 26 1 C -0.008659 0.349250 2 C 0.000171 -0.056371 3 C 0.000000 -0.015892 4 C 0.000000 0.000092 5 C -0.000000 0.000008 6 C 0.000000 -0.000018 7 C -0.000000 0.000355 8 C -0.000003 0.003700 9 H 0.000001 0.005279 10 H 0.000000 0.000016 11 H 0.000000 -0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000007 14 H 0.000007 0.006778 15 C -0.040941 -0.037194 16 C 0.354680 -0.006587 17 C -0.044444 0.000124 18 C 0.004157 -0.000007 19 C 0.000241 -0.000075 20 C 0.005194 0.004483 21 H -0.000143 -0.000157 22 H 0.000013 0.000001 23 H -0.000150 -0.000000 24 H -0.004413 -0.000003 25 H 0.598280 0.005090 26 H 0.005090 0.607157 Mulliken charges: 1 1 C -0.162386 2 C -0.162386 3 C 0.134403 4 C -0.188913 5 C -0.136385 6 C -0.130431 7 C -0.140236 8 C -0.173190 9 H 0.133910 10 H 0.133589 11 H 0.131596 12 H 0.133163 13 H 0.130918 14 H 0.133961 15 C 0.134403 16 C -0.188913 17 C -0.136385 18 C -0.130431 19 C -0.140236 20 C -0.173190 21 H 0.133910 22 H 0.133589 23 H 0.131596 24 H 0.133163 25 H 0.130918 26 H 0.133961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028425 2 C -0.028425 3 C 0.134403 4 C -0.057995 5 C -0.003222 6 C 0.001166 7 C -0.006647 8 C -0.039279 15 C 0.134403 16 C -0.057995 17 C -0.003222 18 C 0.001166 19 C -0.006647 20 C -0.039279 Electronic spatial extent (au): = 4339.7935 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= -71.2210 YY= -71.4389 ZZ= -88.6738 XY= 0.2159 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8902 YY= 5.6724 ZZ= -11.5626 XY= 0.2159 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= -719.8191 YYYY= -4617.9673 ZZZZ= -92.5920 XXXY= 352.3888 XXXZ= -0.0000 YYYX= 351.6602 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -889.9069 XXZZ= -160.2439 YYZZ= -972.1564 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 145.9265 N-N= 7.237576114515D+02 E-N=-2.698054983423D+03 KE= 5.344960224417D+02 Symmetry AG KE= 2.616274098020D+02 Symmetry BG KE= 6.281129035929D+00 Symmetry AU KE= 8.530569443922D+00 Symmetry BU KE= 2.580569141599D+02 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 -0.046179455 -0.000000000 -0.049840826 2 6 0.046179455 0.000000000 0.049840826 3 6 -0.021287956 -0.000000000 -0.003297185 4 6 0.024420119 0.000000000 -0.007183778 5 6 -0.000141401 0.000000000 -0.023223772 6 6 -0.018959229 -0.000000000 -0.008742767 7 6 -0.023115942 -0.000000000 0.008704660 8 6 0.011695045 -0.000000000 0.026975694 9 1 0.003735912 -0.000000000 0.005807065 10 1 -0.002395576 -0.000000000 0.001115829 11 1 -0.002336188 -0.000000000 -0.001322585 12 1 -0.000086489 0.000000000 -0.002615456 13 1 0.001830081 0.000000000 -0.001805823 14 1 0.009916730 0.000000000 0.005729755 15 6 0.021287956 0.000000000 0.003297185 16 6 -0.024420119 -0.000000000 0.007183778 17 6 0.000141401 -0.000000000 0.023223772 18 6 0.018959229 0.000000000 0.008742767 19 6 0.023115942 0.000000000 -0.008704660 20 6 -0.011695045 0.000000000 -0.026975694 21 1 -0.003735912 0.000000000 -0.005807065 22 1 0.002395576 0.000000000 -0.001115829 23 1 0.002336188 0.000000000 0.001322585 24 1 0.000086489 -0.000000000 0.002615456 25 1 -0.001830081 -0.000000000 0.001805823 26 1 -0.009916730 -0.000000000 -0.005729755 ------------------------------------------------------------------- Cartesian Forces: Max 0.049840826 RMS 0.014662860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049982876 RMS 0.011071970 Search for a local minimum. Step number 1 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01295 0.01295 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 0.01765 0.03293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23483 0.23483 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.38584 0.38584 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.64754 RFO step: Lambda=-4.17944649D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.07602437 RMS(Int)= 0.00252570 Iteration 2 RMS(Cart)= 0.00405250 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 ClnCor: largest displacement from symmetrization is 4.22D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.04998 0.00000 0.06194 0.06194 2.53560 R2 2.91018 -0.02587 0.00000 -0.06758 -0.06758 2.84260 R3 2.05980 -0.00572 0.00000 -0.01254 -0.01254 2.04726 R4 2.91018 -0.02587 0.00000 -0.06758 -0.06758 2.84260 R5 2.05980 -0.00572 0.00000 -0.01254 -0.01254 2.04726 R6 2.69191 -0.01994 0.00000 -0.03673 -0.03672 2.65519 R7 2.69191 -0.01567 0.00000 -0.02870 -0.02870 2.66321 R8 2.69191 -0.02600 0.00000 -0.04841 -0.04840 2.64351 R9 2.05980 -0.00249 0.00000 -0.00545 -0.00545 2.05435 R10 2.69191 -0.02777 0.00000 -0.05203 -0.05203 2.63988 R11 2.05980 -0.00262 0.00000 -0.00573 -0.00573 2.05407 R12 2.69191 -0.02495 0.00000 -0.04670 -0.04671 2.64520 R13 2.05980 -0.00268 0.00000 -0.00588 -0.00588 2.05392 R14 2.69191 -0.02777 0.00000 -0.05152 -0.05153 2.64038 R15 2.05980 -0.00263 0.00000 -0.00577 -0.00577 2.05403 R16 2.05980 -0.00581 0.00000 -0.01272 -0.01272 2.04708 R17 2.69191 -0.01994 0.00000 -0.03673 -0.03672 2.65519 R18 2.69191 -0.01567 0.00000 -0.02870 -0.02870 2.66321 R19 2.69191 -0.02600 0.00000 -0.04841 -0.04840 2.64351 R20 2.05980 -0.00249 0.00000 -0.00545 -0.00545 2.05435 R21 2.69191 -0.02777 0.00000 -0.05203 -0.05203 2.63988 R22 2.05980 -0.00262 0.00000 -0.00573 -0.00573 2.05407 R23 2.69191 -0.02495 0.00000 -0.04670 -0.04671 2.64520 R24 2.05980 -0.00268 0.00000 -0.00588 -0.00588 2.05392 R25 2.69191 -0.02777 0.00000 -0.05152 -0.05153 2.64038 R26 2.05980 -0.00263 0.00000 -0.00577 -0.00577 2.05403 R27 2.05980 -0.00581 0.00000 -0.01272 -0.01272 2.04708 A1 2.09440 0.03110 0.00000 0.10148 0.10148 2.19588 A2 2.09440 -0.00533 0.00000 -0.00749 -0.00749 2.08691 A3 2.09440 -0.02577 0.00000 -0.09400 -0.09400 2.00040 A4 2.09440 0.03110 0.00000 0.10148 0.10148 2.19588 A5 2.09440 -0.00533 0.00000 -0.00749 -0.00749 2.08691 A6 2.09440 -0.02577 0.00000 -0.09400 -0.09400 2.00040 A7 2.09440 -0.01133 0.00000 -0.03356 -0.03356 2.06083 A8 2.09440 0.02085 0.00000 0.06066 0.06065 2.15505 A9 2.09440 -0.00952 0.00000 -0.02710 -0.02709 2.06730 A10 2.09440 0.00533 0.00000 0.01734 0.01736 2.11175 A11 2.09440 -0.00334 0.00000 -0.01150 -0.01151 2.08289 A12 2.09440 -0.00200 0.00000 -0.00584 -0.00585 2.08854 A13 2.09440 0.00059 0.00000 0.00047 0.00048 2.09487 A14 2.09440 -0.00038 0.00000 -0.00061 -0.00062 2.09378 A15 2.09440 -0.00020 0.00000 0.00014 0.00014 2.09453 A16 2.09440 -0.00156 0.00000 -0.00698 -0.00699 2.08740 A17 2.09440 0.00076 0.00000 0.00339 0.00340 2.09779 A18 2.09440 0.00080 0.00000 0.00359 0.00359 2.09799 A19 2.09440 0.00249 0.00000 0.00717 0.00715 2.10155 A20 2.09440 -0.00101 0.00000 -0.00258 -0.00257 2.09183 A21 2.09440 -0.00149 0.00000 -0.00459 -0.00458 2.08981 A22 2.09440 0.00266 0.00000 0.00911 0.00909 2.10349 A23 2.09440 0.00252 0.00000 0.01174 0.01174 2.10614 A24 2.09440 -0.00518 0.00000 -0.02084 -0.02084 2.07356 A25 2.09440 -0.01133 0.00000 -0.03356 -0.03356 2.06083 A26 2.09440 0.02085 0.00000 0.06066 0.06065 2.15505 A27 2.09440 -0.00952 0.00000 -0.02710 -0.02709 2.06730 A28 2.09440 0.00533 0.00000 0.01734 0.01736 2.11175 A29 2.09440 -0.00334 0.00000 -0.01150 -0.01151 2.08289 A30 2.09440 -0.00200 0.00000 -0.00584 -0.00585 2.08854 A31 2.09440 0.00059 0.00000 0.00047 0.00048 2.09487 A32 2.09440 -0.00038 0.00000 -0.00061 -0.00062 2.09378 A33 2.09440 -0.00020 0.00000 0.00014 0.00014 2.09453 A34 2.09440 -0.00156 0.00000 -0.00698 -0.00699 2.08740 A35 2.09440 0.00076 0.00000 0.00339 0.00340 2.09779 A36 2.09440 0.00080 0.00000 0.00359 0.00359 2.09799 A37 2.09440 0.00249 0.00000 0.00717 0.00715 2.10155 A38 2.09440 -0.00101 0.00000 -0.00258 -0.00257 2.09183 A39 2.09440 -0.00149 0.00000 -0.00459 -0.00458 2.08981 A40 2.09440 0.00266 0.00000 0.00911 0.00909 2.10349 A41 2.09440 0.00252 0.00000 0.01174 0.01174 2.10614 A42 2.09440 -0.00518 0.00000 -0.02084 -0.02084 2.07356 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.049983 0.000450 NO RMS Force 0.011072 0.000300 NO Maximum Displacement 0.294543 0.001800 NO RMS Displacement 0.076090 0.001200 NO Predicted change in Energy=-2.233441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081866 0.000000 -0.011376 2 6 0 0.081866 -0.000000 1.320376 3 6 0 1.399970 0.000000 2.045173 4 6 0 1.382109 -0.000000 3.450128 5 6 0 2.572002 0.000000 4.185680 6 6 0 3.802581 0.000000 3.524479 7 6 0 3.835558 0.000000 2.125086 8 6 0 2.647545 0.000000 1.389645 9 1 0 2.703360 0.000000 0.307816 10 1 0 4.790759 0.000000 1.606389 11 1 0 4.728751 0.000000 4.093280 12 1 0 2.538649 -0.000000 5.272136 13 1 0 0.427751 -0.000000 3.970725 14 1 0 -0.788102 -0.000000 1.966003 15 6 0 -1.399970 -0.000000 -0.736173 16 6 0 -1.382109 0.000000 -2.141128 17 6 0 -2.572002 -0.000000 -2.876680 18 6 0 -3.802581 -0.000000 -2.215479 19 6 0 -3.835558 -0.000000 -0.816086 20 6 0 -2.647545 -0.000000 -0.080645 21 1 0 -2.703360 -0.000000 1.001184 22 1 0 -4.790759 -0.000000 -0.297389 23 1 0 -4.728751 -0.000000 -2.784280 24 1 0 -2.538649 0.000000 -3.963136 25 1 0 -0.427751 0.000000 -2.661725 26 1 0 0.788102 0.000000 -0.657003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341780 0.000000 3 C 2.534804 1.504238 0.000000 4 C 3.758355 2.495290 1.405068 0.000000 5 C 4.965712 3.796148 2.440374 1.398886 0.000000 6 C 5.252732 4.324557 2.821504 2.421614 1.396966 7 C 4.462139 3.838980 2.436898 2.788395 2.417152 8 C 3.067987 2.566614 1.409312 2.418041 2.797056 9 H 2.803456 2.810251 2.171919 3.408787 3.880088 10 H 5.134164 4.717571 3.419061 3.875341 3.402297 11 H 6.323783 5.411334 3.908391 3.407881 2.158727 12 H 5.897677 4.653191 3.421970 2.158077 1.086968 13 H 4.014578 2.672823 2.157072 1.087116 2.154998 14 H 2.099714 1.083364 2.189505 2.629152 4.027066 15 C 1.504238 2.534804 3.946588 5.026438 6.324650 16 C 2.495290 3.758355 5.026438 6.237230 7.460797 17 C 3.796148 4.965712 6.324650 7.460797 8.737145 18 C 4.324557 5.252732 6.724559 7.679851 9.033833 19 C 3.838980 4.462139 5.966369 6.739780 8.128621 20 C 2.566614 3.067987 4.571814 5.357655 6.741305 21 H 2.810251 2.803456 4.234057 4.763233 6.162018 22 H 4.717571 5.134164 6.619118 7.221370 8.620218 23 H 5.411334 6.323783 7.802873 8.729859 10.093628 24 H 4.653191 5.897677 7.184184 8.386228 9.618833 25 H 2.672823 4.014578 5.049302 6.374193 7.475658 26 H 1.083364 2.099714 2.770585 4.149864 5.160802 6 7 8 9 10 6 C 0.000000 7 C 1.399781 0.000000 8 C 2.427267 1.397229 0.000000 9 H 3.399294 2.141107 1.083267 0.000000 10 H 2.157675 1.086948 2.154146 2.458358 0.000000 11 H 1.086888 2.161383 3.411899 4.293243 2.487663 12 H 2.156810 3.403806 3.884018 4.967051 4.302290 13 H 3.404205 3.875504 3.404330 4.312227 4.962451 14 H 4.848012 4.626396 3.483657 3.865216 5.590440 15 C 6.724559 5.966369 4.571814 4.234057 6.619118 16 C 7.679851 6.739780 5.357655 4.763233 7.221370 17 C 9.033833 8.128621 6.741305 6.162018 8.620218 18 C 9.528148 8.785310 7.389252 6.978129 9.404901 19 C 8.785310 8.215626 6.848056 6.634803 8.960007 20 C 7.389252 6.848056 5.495428 5.364987 7.627218 21 H 6.978129 6.634803 5.364987 5.450999 7.518517 22 H 9.404901 8.960007 7.627218 7.518517 9.768821 23 H 10.610563 9.871639 8.475340 8.049679 10.483274 24 H 9.812011 8.814588 7.453111 6.761634 9.205424 25 H 7.494319 6.410098 5.086358 4.315325 6.741635 26 H 5.154791 4.126379 2.765193 2.144549 4.598283 11 12 13 14 15 11 H 0.000000 12 H 2.487216 0.000000 13 H 4.302745 2.479831 0.000000 14 H 5.912780 4.690180 2.344613 0.000000 15 C 7.802873 7.184184 5.049302 2.770585 0.000000 16 C 8.729859 8.386228 6.374193 4.149864 1.405068 17 C 10.093628 9.618833 7.475658 5.160802 2.440374 18 C 10.610563 9.812011 7.494319 5.154791 2.821504 19 C 9.871639 8.814588 6.410098 4.126379 2.436898 20 C 8.475340 7.453111 5.086358 2.765193 1.409312 21 H 8.049679 6.761634 4.315325 2.144549 2.171919 22 H 10.483274 9.205424 6.741635 4.598283 3.419061 23 H 11.693808 10.849927 8.498211 6.172025 3.908391 24 H 10.849927 10.538937 8.470282 6.182160 3.421970 25 H 8.498211 8.470282 6.687397 4.641737 2.157072 26 H 6.172025 6.182160 4.641737 3.060160 2.189505 16 17 18 19 20 16 C 0.000000 17 C 1.398886 0.000000 18 C 2.421614 1.396966 0.000000 19 C 2.788395 2.417152 1.399781 0.000000 20 C 2.418041 2.797056 2.427267 1.397229 0.000000 21 H 3.408787 3.880088 3.399294 2.141107 1.083267 22 H 3.875341 3.402297 2.157675 1.086948 2.154146 23 H 3.407881 2.158727 1.086888 2.161383 3.411899 24 H 2.158077 1.086968 2.156810 3.403806 3.884018 25 H 1.087116 2.154998 3.404205 3.875504 3.404330 26 H 2.629152 4.027066 4.848012 4.626396 3.483657 21 22 23 24 25 21 H 0.000000 22 H 2.458358 0.000000 23 H 4.293243 2.487663 0.000000 24 H 4.967051 4.302290 2.487216 0.000000 25 H 4.312227 4.962451 4.302745 2.479831 0.000000 26 H 3.865216 5.590440 5.912780 4.690180 2.344613 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090324 0.664782 0.000000 2 6 0 -0.090324 -0.664782 0.000000 3 6 0 -1.417536 -1.372764 -0.000000 4 6 0 -1.417536 -2.777832 -0.000000 5 6 0 -2.616683 -3.498199 -0.000000 6 6 0 -3.838758 -2.821407 -0.000000 7 6 0 -3.853943 -1.421708 -0.000000 8 6 0 -2.656677 -0.701429 -0.000000 9 1 0 -2.698735 0.381022 -0.000000 10 1 0 -4.802473 -0.890911 -0.000000 11 1 0 -4.772083 -3.378388 -0.000000 12 1 0 -2.597145 -4.584991 -0.000000 13 1 0 -0.469873 -3.310519 -0.000000 14 1 0 0.771366 -1.321416 -0.000000 15 6 0 1.417536 1.372764 -0.000000 16 6 0 1.417536 2.777832 -0.000000 17 6 0 2.616683 3.498199 -0.000000 18 6 0 3.838758 2.821407 -0.000000 19 6 0 3.853943 1.421708 -0.000000 20 6 0 2.656677 0.701429 -0.000000 21 1 0 2.698735 -0.381022 0.000000 22 1 0 4.802473 0.890911 -0.000000 23 1 0 4.772083 3.378388 -0.000000 24 1 0 2.597145 4.584991 -0.000000 25 1 0 0.469873 3.310519 -0.000000 26 1 0 -0.771366 1.321416 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7000655 0.2585574 0.2359618 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 727.6466025186 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 4.63D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515457/Gau-31625.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.862198 -0.000000 0.000000 0.506572 Ang= 60.87 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.708152049 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0103 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 -0.023664660 -0.000000000 -0.008304956 2 6 0.023664660 0.000000000 0.008304956 3 6 -0.017865586 -0.000000000 -0.009337951 4 6 0.005432122 0.000000000 0.001974156 5 6 -0.001504719 -0.000000000 -0.002906896 6 6 -0.001290191 -0.000000000 -0.000290938 7 6 -0.004262669 -0.000000000 -0.000263076 8 6 0.002999611 0.000000000 0.006158369 9 1 -0.000933008 -0.000000000 -0.001777777 10 1 -0.000248289 -0.000000000 -0.000328134 11 1 -0.000109961 -0.000000000 -0.000175767 12 1 -0.000392462 -0.000000000 -0.000126441 13 1 -0.000289183 -0.000000000 -0.000095350 14 1 -0.001948411 -0.000000000 0.002618387 15 6 0.017865586 0.000000000 0.009337951 16 6 -0.005432122 -0.000000000 -0.001974156 17 6 0.001504719 0.000000000 0.002906896 18 6 0.001290191 0.000000000 0.000290938 19 6 0.004262669 0.000000000 0.000263076 20 6 -0.002999611 -0.000000000 -0.006158369 21 1 0.000933008 0.000000000 0.001777777 22 1 0.000248289 0.000000000 0.000328134 23 1 0.000109961 0.000000000 0.000175767 24 1 0.000392462 0.000000000 0.000126441 25 1 0.000289183 0.000000000 0.000095350 26 1 0.001948411 0.000000000 -0.002618387 ------------------------------------------------------------------- Cartesian Forces: Max 0.023664660 RMS 0.005457422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019633802 RMS 0.002741311 Search for a local minimum. Step number 2 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-02 DEPred=-2.23D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.01D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01281 0.01281 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 --- 0.01832 0.01832 0.03293 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16328 Eigenvalues --- 0.21993 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22130 0.23325 0.23469 0.24924 0.25000 Eigenvalues --- 0.27834 0.28519 0.34795 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35171 0.38244 Eigenvalues --- 0.38251 0.38546 0.38652 0.41578 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.46751 0.66324 RFO step: Lambda=-3.16673618D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.18412. Iteration 1 RMS(Cart)= 0.02952775 RMS(Int)= 0.00005319 Iteration 2 RMS(Cart)= 0.00011328 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 4.60D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53560 0.00412 0.01141 -0.00077 0.01064 2.54623 R2 2.84260 -0.01963 -0.01244 -0.07106 -0.08351 2.75909 R3 2.04726 0.00313 -0.00231 0.01226 0.00995 2.05721 R4 2.84260 -0.01963 -0.01244 -0.07106 -0.08351 2.75909 R5 2.04726 0.00313 -0.00231 0.01226 0.00995 2.05721 R6 2.65519 -0.00015 -0.00676 0.00462 -0.00213 2.65306 R7 2.66321 -0.00291 -0.00528 -0.00435 -0.00963 2.65358 R8 2.64351 -0.00418 -0.00891 -0.00500 -0.01391 2.62960 R9 2.05435 0.00021 -0.00100 0.00145 0.00045 2.05480 R10 2.63988 -0.00204 -0.00958 0.00146 -0.00812 2.63176 R11 2.05407 -0.00011 -0.00106 0.00041 -0.00065 2.05342 R12 2.64520 -0.00150 -0.00860 0.00213 -0.00647 2.63873 R13 2.05392 -0.00019 -0.00108 0.00019 -0.00089 2.05303 R14 2.64038 -0.00462 -0.00949 -0.00607 -0.01556 2.62482 R15 2.05403 -0.00006 -0.00106 0.00059 -0.00047 2.05356 R16 2.04708 0.00173 -0.00234 0.00758 0.00524 2.05231 R17 2.65519 -0.00015 -0.00676 0.00462 -0.00213 2.65306 R18 2.66321 -0.00291 -0.00528 -0.00435 -0.00963 2.65358 R19 2.64351 -0.00418 -0.00891 -0.00500 -0.01391 2.62960 R20 2.05435 0.00021 -0.00100 0.00145 0.00045 2.05480 R21 2.63988 -0.00204 -0.00958 0.00146 -0.00812 2.63176 R22 2.05407 -0.00011 -0.00106 0.00041 -0.00065 2.05342 R23 2.64520 -0.00150 -0.00860 0.00213 -0.00647 2.63873 R24 2.05392 -0.00019 -0.00108 0.00019 -0.00089 2.05303 R25 2.64038 -0.00462 -0.00949 -0.00607 -0.01556 2.62482 R26 2.05403 -0.00006 -0.00106 0.00059 -0.00047 2.05356 R27 2.04708 0.00173 -0.00234 0.00758 0.00524 2.05231 A1 2.19588 0.00299 0.01868 0.00116 0.01984 2.21572 A2 2.08691 -0.00053 -0.00138 -0.00011 -0.00149 2.08542 A3 2.00040 -0.00246 -0.01731 -0.00104 -0.01835 1.98205 A4 2.19588 0.00299 0.01868 0.00116 0.01984 2.21572 A5 2.08691 -0.00053 -0.00138 -0.00011 -0.00149 2.08542 A6 2.00040 -0.00246 -0.01731 -0.00104 -0.01835 1.98205 A7 2.06083 0.00157 -0.00618 0.01223 0.00604 2.06688 A8 2.15505 -0.00041 0.01117 -0.01047 0.00070 2.15575 A9 2.06730 -0.00116 -0.00499 -0.00176 -0.00674 2.06056 A10 2.11175 0.00064 0.00320 0.00110 0.00429 2.11605 A11 2.08289 -0.00055 -0.00212 -0.00178 -0.00390 2.07899 A12 2.08854 -0.00009 -0.00108 0.00068 -0.00040 2.08815 A13 2.09487 -0.00016 0.00009 -0.00061 -0.00053 2.09435 A14 2.09378 -0.00032 -0.00011 -0.00259 -0.00270 2.09108 A15 2.09453 0.00049 0.00003 0.00320 0.00322 2.09776 A16 2.08740 -0.00048 -0.00129 -0.00153 -0.00282 2.08458 A17 2.09779 0.00034 0.00063 0.00147 0.00210 2.09989 A18 2.09799 0.00014 0.00066 0.00006 0.00073 2.09872 A19 2.10155 0.00045 0.00132 0.00093 0.00224 2.10379 A20 2.09183 0.00019 -0.00047 0.00242 0.00194 2.09377 A21 2.08981 -0.00064 -0.00084 -0.00334 -0.00419 2.08562 A22 2.10349 0.00071 0.00167 0.00188 0.00356 2.10704 A23 2.10614 -0.00140 0.00216 -0.01099 -0.00883 2.09731 A24 2.07356 0.00069 -0.00384 0.00911 0.00528 2.07884 A25 2.06083 0.00157 -0.00618 0.01223 0.00604 2.06688 A26 2.15505 -0.00041 0.01117 -0.01047 0.00070 2.15575 A27 2.06730 -0.00116 -0.00499 -0.00176 -0.00674 2.06056 A28 2.11175 0.00064 0.00320 0.00110 0.00429 2.11605 A29 2.08289 -0.00055 -0.00212 -0.00178 -0.00390 2.07899 A30 2.08854 -0.00009 -0.00108 0.00068 -0.00040 2.08815 A31 2.09487 -0.00016 0.00009 -0.00061 -0.00053 2.09435 A32 2.09378 -0.00032 -0.00011 -0.00259 -0.00270 2.09108 A33 2.09453 0.00049 0.00003 0.00320 0.00322 2.09776 A34 2.08740 -0.00048 -0.00129 -0.00153 -0.00282 2.08458 A35 2.09779 0.00034 0.00063 0.00147 0.00210 2.09989 A36 2.09799 0.00014 0.00066 0.00006 0.00073 2.09872 A37 2.10155 0.00045 0.00132 0.00093 0.00224 2.10379 A38 2.09183 0.00019 -0.00047 0.00242 0.00194 2.09377 A39 2.08981 -0.00064 -0.00084 -0.00334 -0.00419 2.08562 A40 2.10349 0.00071 0.00167 0.00188 0.00356 2.10704 A41 2.10614 -0.00140 0.00216 -0.01099 -0.00883 2.09731 A42 2.07356 0.00069 -0.00384 0.00911 0.00528 2.07884 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.019634 0.000450 NO RMS Force 0.002741 0.000300 NO Maximum Displacement 0.074544 0.001800 NO RMS Displacement 0.029588 0.001200 NO Predicted change in Energy=-2.004071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094411 -0.000000 -0.012557 2 6 0 0.094411 0.000000 1.321557 3 6 0 1.372687 0.000000 2.027072 4 6 0 1.361119 0.000000 3.430963 5 6 0 2.544883 0.000000 4.162433 6 6 0 3.771213 0.000000 3.502401 7 6 0 3.799183 0.000000 2.106323 8 6 0 2.617230 0.000000 1.376735 9 1 0 2.666067 0.000000 0.291795 10 1 0 4.751312 0.000000 1.582526 11 1 0 4.698569 0.000000 4.068357 12 1 0 2.508805 0.000000 5.248459 13 1 0 0.406852 0.000000 3.952225 14 1 0 -0.768779 -0.000000 1.984897 15 6 0 -1.372687 -0.000000 -0.718072 16 6 0 -1.361119 -0.000000 -2.121963 17 6 0 -2.544883 -0.000000 -2.853433 18 6 0 -3.771213 -0.000000 -2.193401 19 6 0 -3.799183 -0.000000 -0.797323 20 6 0 -2.617230 -0.000000 -0.067735 21 1 0 -2.666067 -0.000000 1.017205 22 1 0 -4.751312 -0.000000 -0.273526 23 1 0 -4.698569 -0.000000 -2.759357 24 1 0 -2.508805 -0.000000 -3.939459 25 1 0 -0.406852 -0.000000 -2.643225 26 1 0 0.768779 0.000000 -0.675897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347409 0.000000 3 C 2.512462 1.460049 0.000000 4 C 3.738502 2.460517 1.403939 0.000000 5 C 4.939273 3.751718 2.435941 1.391526 0.000000 6 C 5.224747 4.274921 2.815940 2.411152 1.392669 7 C 4.432801 3.786976 2.427789 2.774676 2.408497 8 C 3.046823 2.523422 1.404217 2.407835 2.786637 9 H 2.777206 2.770167 2.164259 3.399598 3.872534 10 H 5.101502 4.664207 3.407745 3.861363 3.394739 11 H 6.294960 5.361267 3.902350 3.397770 2.155740 12 H 5.869840 4.609757 3.415859 2.149529 1.086625 13 H 3.996343 2.649158 2.153846 1.087354 2.148340 14 H 2.108220 1.088631 2.141881 2.574407 3.965100 15 C 1.460049 2.512462 3.882383 4.968721 6.258329 16 C 2.460517 3.738502 4.968721 6.184300 7.399357 17 C 3.751718 4.939273 6.258329 7.399357 8.667646 18 C 4.274921 5.224747 6.653729 7.614086 8.960452 19 C 3.786976 4.432801 5.892830 6.671365 8.052723 20 C 2.523422 3.046823 4.506402 5.297938 6.673959 21 H 2.770167 2.777206 4.163096 4.695153 6.086581 22 H 4.664207 5.101502 6.541874 7.147381 8.538864 23 H 5.361267 6.294960 7.731110 8.662556 10.018921 24 H 4.609757 5.869840 7.117968 8.324628 9.548843 25 H 2.649158 3.996343 4.997843 6.326254 7.418202 26 H 1.088631 2.108220 2.769612 4.149357 5.154026 6 7 8 9 10 6 C 0.000000 7 C 1.396358 0.000000 8 C 2.418705 1.388996 0.000000 9 H 3.395488 2.139266 1.086038 0.000000 10 H 2.155578 1.086699 2.143981 2.452393 0.000000 11 H 1.086414 2.158350 3.402470 4.288762 2.486391 12 H 2.154621 3.396777 3.873242 4.959157 4.297430 13 H 3.394299 3.862028 3.393953 4.301488 4.948718 14 H 4.786893 4.569575 3.440191 3.829460 5.534736 15 C 6.653729 5.892830 4.506402 4.163096 6.541874 16 C 7.614086 6.671365 5.297938 4.695153 7.147381 17 C 8.960452 8.052723 6.673959 6.086581 8.538864 18 C 9.451473 8.706234 7.318338 6.900346 9.321537 19 C 8.706234 8.134268 6.774723 6.556343 8.875508 20 C 7.318338 6.774723 5.430107 5.295516 7.551077 21 H 6.900346 6.556343 5.295516 5.381253 7.438891 22 H 9.321537 8.875508 7.551077 7.438891 9.682189 23 H 10.533130 9.792172 8.404057 7.971662 10.399625 24 H 9.737551 8.737401 7.384995 6.684521 9.121492 25 H 7.431349 6.344205 5.030423 4.249374 6.668105 26 H 5.145171 4.113891 2.762258 2.129820 4.578323 11 12 13 14 15 11 H 0.000000 12 H 2.487510 0.000000 13 H 4.293288 2.469499 0.000000 14 H 5.850871 4.625299 2.291831 0.000000 15 C 7.731110 7.117968 4.997843 2.769612 0.000000 16 C 8.662556 8.324628 6.326254 4.149357 1.403939 17 C 10.018921 9.548843 7.418202 5.154026 2.435941 18 C 10.533130 9.737551 7.431349 5.145171 2.815940 19 C 9.792172 8.737401 6.344205 4.113891 2.427789 20 C 8.404057 7.384995 5.030423 2.762258 1.404217 21 H 7.971662 6.684521 4.249374 2.129820 2.164259 22 H 10.399625 9.121492 6.668105 4.578323 3.407745 23 H 11.615674 10.773642 8.432714 6.160455 3.902350 24 H 10.773642 10.468726 8.413069 6.174600 3.415859 25 H 8.432714 8.413069 6.645456 4.642252 2.153846 26 H 6.160455 6.174600 4.642252 3.073094 2.141881 16 17 18 19 20 16 C 0.000000 17 C 1.391526 0.000000 18 C 2.411152 1.392669 0.000000 19 C 2.774676 2.408497 1.396358 0.000000 20 C 2.407835 2.786637 2.418705 1.388996 0.000000 21 H 3.399598 3.872534 3.395488 2.139266 1.086038 22 H 3.861363 3.394739 2.155578 1.086699 2.143981 23 H 3.397770 2.155740 1.086414 2.158350 3.402470 24 H 2.149529 1.086625 2.154621 3.396777 3.873242 25 H 1.087354 2.148340 3.394299 3.862028 3.393953 26 H 2.574407 3.965100 4.786893 4.569575 3.440191 21 22 23 24 25 21 H 0.000000 22 H 2.452393 0.000000 23 H 4.288762 2.486391 0.000000 24 H 4.959157 4.297430 2.487510 0.000000 25 H 4.301488 4.948718 4.293288 2.469499 0.000000 26 H 3.829460 5.534736 5.850871 4.625299 2.291831 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099905 0.666256 -0.000000 2 6 0 -0.099905 -0.666256 -0.000000 3 6 0 -1.383951 -1.361215 0.000000 4 6 0 -1.383951 -2.765153 0.000000 5 6 0 -2.573702 -3.486844 0.000000 6 6 0 -3.794551 -2.816730 0.000000 7 6 0 -3.811017 -1.420469 0.000000 8 6 0 -2.623092 -0.700645 0.000000 9 1 0 -2.662988 0.384660 0.000000 10 1 0 -4.758797 -0.888844 0.000000 11 1 0 -4.726539 -3.375025 0.000000 12 1 0 -2.546574 -4.573130 0.000000 13 1 0 -0.434011 -3.294261 0.000000 14 1 0 0.757790 -1.336687 -0.000000 15 6 0 1.383951 1.361215 0.000000 16 6 0 1.383951 2.765153 0.000000 17 6 0 2.573702 3.486844 0.000000 18 6 0 3.794551 2.816730 0.000000 19 6 0 3.811017 1.420469 0.000000 20 6 0 2.623092 0.700645 0.000000 21 1 0 2.662988 -0.384660 0.000000 22 1 0 4.758797 0.888844 0.000000 23 1 0 4.726539 3.375025 0.000000 24 1 0 2.546574 4.573130 0.000000 25 1 0 0.434011 3.294261 0.000000 26 1 0 -0.757790 1.336687 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7212649 0.2635183 0.2402530 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.5265362405 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 4.43D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515457/Gau-31625.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002443 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (AU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.709731020 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0097 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 0.000278931 0.000000000 0.000404643 2 6 -0.000278931 -0.000000000 -0.000404643 3 6 -0.001754530 -0.000000000 -0.000393567 4 6 0.000067394 -0.000000000 0.002394948 5 6 -0.000495160 -0.000000000 0.001919393 6 6 0.002199745 0.000000000 0.001095498 7 6 0.001960094 0.000000000 -0.001227476 8 6 0.002761611 0.000000000 -0.001465109 9 1 -0.000195923 -0.000000000 0.000135744 10 1 0.000305392 0.000000000 -0.000020472 11 1 0.000171955 0.000000000 0.000021402 12 1 -0.000027514 -0.000000000 0.000216692 13 1 -0.000324927 -0.000000000 -0.000033863 14 1 -0.001231489 -0.000000000 -0.001279056 15 6 0.001754530 0.000000000 0.000393567 16 6 -0.000067394 0.000000000 -0.002394948 17 6 0.000495160 0.000000000 -0.001919393 18 6 -0.002199745 -0.000000000 -0.001095498 19 6 -0.001960094 -0.000000000 0.001227476 20 6 -0.002761611 -0.000000000 0.001465109 21 1 0.000195923 0.000000000 -0.000135744 22 1 -0.000305392 -0.000000000 0.000020472 23 1 -0.000171955 -0.000000000 -0.000021402 24 1 0.000027514 0.000000000 -0.000216692 25 1 0.000324927 0.000000000 0.000033863 26 1 0.001231489 0.000000000 0.001279056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761611 RMS 0.000984399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364625 RMS 0.001258792 Search for a local minimum. Step number 3 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-03 DEPred=-2.00D-03 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 3.9851D-01 Trust test= 7.88D-01 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01277 0.01277 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 --- 0.01844 0.01844 0.03293 0.15879 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16335 Eigenvalues --- 0.19805 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22021 0.23167 0.23465 0.25000 0.25871 Eigenvalues --- 0.28519 0.32461 0.34791 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34834 0.35473 0.38203 Eigenvalues --- 0.38219 0.38538 0.39675 0.41451 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42233 Eigenvalues --- 0.51260 0.65406 RFO step: Lambda=-2.64355424D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.19604. Iteration 1 RMS(Cart)= 0.01304796 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 6.29D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54623 0.00139 -0.00209 0.00412 0.00203 2.54827 R2 2.75909 0.00536 0.01637 -0.00438 0.01199 2.77108 R3 2.05721 0.00020 -0.00195 0.00267 0.00072 2.05793 R4 2.75909 0.00536 0.01637 -0.00438 0.01199 2.77108 R5 2.05721 0.00020 -0.00195 0.00267 0.00072 2.05793 R6 2.65306 0.00359 0.00042 0.00639 0.00681 2.65987 R7 2.65358 0.00458 0.00189 0.00663 0.00851 2.66210 R8 2.62960 0.00220 0.00273 0.00097 0.00369 2.63330 R9 2.05480 0.00027 -0.00009 0.00070 0.00062 2.05542 R10 2.63176 0.00248 0.00159 0.00271 0.00430 2.63606 R11 2.05342 0.00022 0.00013 0.00034 0.00046 2.05389 R12 2.63873 0.00200 0.00127 0.00220 0.00347 2.64220 R13 2.05303 0.00016 0.00018 0.00014 0.00032 2.05335 R14 2.62482 0.00235 0.00305 0.00093 0.00398 2.62880 R15 2.05356 0.00028 0.00009 0.00051 0.00061 2.05417 R16 2.05231 -0.00014 -0.00103 0.00082 -0.00020 2.05211 R17 2.65306 0.00359 0.00042 0.00639 0.00681 2.65987 R18 2.65358 0.00458 0.00189 0.00663 0.00851 2.66210 R19 2.62960 0.00220 0.00273 0.00097 0.00369 2.63330 R20 2.05480 0.00027 -0.00009 0.00070 0.00062 2.05542 R21 2.63176 0.00248 0.00159 0.00271 0.00430 2.63606 R22 2.05342 0.00022 0.00013 0.00034 0.00046 2.05389 R23 2.63873 0.00200 0.00127 0.00220 0.00347 2.64220 R24 2.05303 0.00016 0.00018 0.00014 0.00032 2.05335 R25 2.62482 0.00235 0.00305 0.00093 0.00398 2.62880 R26 2.05356 0.00028 0.00009 0.00051 0.00061 2.05417 R27 2.05231 -0.00014 -0.00103 0.00082 -0.00020 2.05211 A1 2.21572 0.00133 -0.00389 0.00991 0.00602 2.22174 A2 2.08542 -0.00248 0.00029 -0.01168 -0.01139 2.07403 A3 1.98205 0.00115 0.00360 0.00177 0.00537 1.98742 A4 2.21572 0.00133 -0.00389 0.00991 0.00602 2.22174 A5 2.08542 -0.00248 0.00029 -0.01168 -0.01139 2.07403 A6 1.98205 0.00115 0.00360 0.00177 0.00537 1.98742 A7 2.06688 0.00097 -0.00118 0.00427 0.00308 2.06996 A8 2.15575 0.00099 -0.00014 0.00345 0.00331 2.15906 A9 2.06056 -0.00196 0.00132 -0.00772 -0.00639 2.05417 A10 2.11605 0.00073 -0.00084 0.00370 0.00286 2.11891 A11 2.07899 -0.00056 0.00076 -0.00324 -0.00248 2.07651 A12 2.08815 -0.00018 0.00008 -0.00046 -0.00038 2.08777 A13 2.09435 0.00041 0.00010 0.00096 0.00106 2.09541 A14 2.09108 -0.00022 0.00053 -0.00131 -0.00078 2.09030 A15 2.09776 -0.00018 -0.00063 0.00035 -0.00028 2.09747 A16 2.08458 -0.00013 0.00055 -0.00166 -0.00111 2.08347 A17 2.09989 0.00014 -0.00041 0.00136 0.00095 2.10084 A18 2.09872 -0.00001 -0.00014 0.00030 0.00016 2.09887 A19 2.10379 -0.00004 -0.00044 0.00016 -0.00028 2.10351 A20 2.09377 -0.00011 -0.00038 0.00001 -0.00037 2.09340 A21 2.08562 0.00015 0.00082 -0.00018 0.00065 2.08627 A22 2.10704 0.00099 -0.00070 0.00456 0.00386 2.11091 A23 2.09731 -0.00069 0.00173 -0.00487 -0.00314 2.09416 A24 2.07884 -0.00030 -0.00103 0.00031 -0.00072 2.07812 A25 2.06688 0.00097 -0.00118 0.00427 0.00308 2.06996 A26 2.15575 0.00099 -0.00014 0.00345 0.00331 2.15906 A27 2.06056 -0.00196 0.00132 -0.00772 -0.00639 2.05417 A28 2.11605 0.00073 -0.00084 0.00370 0.00286 2.11891 A29 2.07899 -0.00056 0.00076 -0.00324 -0.00248 2.07651 A30 2.08815 -0.00018 0.00008 -0.00046 -0.00038 2.08777 A31 2.09435 0.00041 0.00010 0.00096 0.00106 2.09541 A32 2.09108 -0.00022 0.00053 -0.00131 -0.00078 2.09030 A33 2.09776 -0.00018 -0.00063 0.00035 -0.00028 2.09747 A34 2.08458 -0.00013 0.00055 -0.00166 -0.00111 2.08347 A35 2.09989 0.00014 -0.00041 0.00136 0.00095 2.10084 A36 2.09872 -0.00001 -0.00014 0.00030 0.00016 2.09887 A37 2.10379 -0.00004 -0.00044 0.00016 -0.00028 2.10351 A38 2.09377 -0.00011 -0.00038 0.00001 -0.00037 2.09340 A39 2.08562 0.00015 0.00082 -0.00018 0.00065 2.08627 A40 2.10704 0.00099 -0.00070 0.00456 0.00386 2.11091 A41 2.09731 -0.00069 0.00173 -0.00487 -0.00314 2.09416 A42 2.07884 -0.00030 -0.00103 0.00031 -0.00072 2.07812 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.005365 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.032738 0.001800 NO RMS Displacement 0.013049 0.001200 NO Predicted change in Energy=-2.422838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097793 0.000000 -0.012613 2 6 0 0.097793 -0.000000 1.321613 3 6 0 1.380869 0.000000 2.031556 4 6 0 1.372110 0.000000 3.439070 5 6 0 2.556918 0.000000 4.172566 6 6 0 3.786507 0.000000 3.513796 7 6 0 3.815619 0.000000 2.115905 8 6 0 2.632249 0.000000 1.384603 9 1 0 2.682419 0.000000 0.299832 10 1 0 4.768636 0.000000 1.593057 11 1 0 4.713470 0.000000 4.080719 12 1 0 2.519073 0.000000 5.258777 13 1 0 0.417317 -0.000000 3.960048 14 1 0 -0.769950 -0.000000 1.979617 15 6 0 -1.380869 -0.000000 -0.722556 16 6 0 -1.372110 -0.000000 -2.130070 17 6 0 -2.556918 -0.000000 -2.863566 18 6 0 -3.786507 -0.000000 -2.204796 19 6 0 -3.815619 -0.000000 -0.806905 20 6 0 -2.632249 -0.000000 -0.075603 21 1 0 -2.682419 -0.000000 1.009168 22 1 0 -4.768636 -0.000000 -0.284057 23 1 0 -4.713470 -0.000000 -2.771719 24 1 0 -2.519073 -0.000000 -3.949777 25 1 0 -0.417317 0.000000 -2.651048 26 1 0 0.769950 0.000000 -0.670617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348486 0.000000 3 C 2.522909 1.466391 0.000000 4 C 3.751630 2.471337 1.407541 0.000000 5 C 4.956129 3.765000 2.442747 1.393480 0.000000 6 C 5.246270 4.290952 2.825619 2.415553 1.394943 7 C 4.454815 3.801726 2.436210 2.778759 2.411261 8 C 3.066813 2.535238 1.408722 2.410142 2.788980 9 H 2.797714 2.779267 2.166310 3.401723 3.874766 10 H 5.124481 4.678723 3.416028 3.865767 3.397876 11 H 6.316932 5.377466 3.912198 3.402411 2.158507 12 H 5.885197 4.622105 3.422055 2.151013 1.086870 13 H 4.005917 2.657712 2.155809 1.087680 2.150130 14 H 2.102564 1.089012 2.151447 2.591993 3.984606 15 C 1.466391 2.522909 3.900300 4.989792 6.282388 16 C 2.471337 3.751630 4.989792 6.208547 7.427010 17 C 3.765000 4.956129 6.282388 7.427010 8.698188 18 C 4.290952 5.246270 6.681950 7.646211 8.994986 19 C 3.801726 4.454815 5.921178 6.703792 8.087296 20 C 2.535238 3.066813 4.532685 5.328021 6.706295 21 H 2.779267 2.797714 4.189939 4.726905 6.120274 22 H 4.678723 5.124481 6.571033 7.181256 8.574686 23 H 5.377466 6.316932 7.759667 8.695297 10.053937 24 H 4.622105 5.885197 7.140441 8.350830 9.578003 25 H 2.657712 4.005917 5.016000 6.347565 7.443640 26 H 1.089012 2.102564 2.770372 4.153567 5.162332 6 7 8 9 10 6 C 0.000000 7 C 1.398194 0.000000 8 C 2.421936 1.391103 0.000000 9 H 3.398318 2.140621 1.085930 0.000000 10 H 2.157270 1.087020 2.146533 2.454532 0.000000 11 H 1.086583 2.160239 3.405954 4.291884 2.488274 12 H 2.156698 3.399805 3.875827 4.961634 4.300934 13 H 3.398615 3.866435 3.396886 4.304401 4.953446 14 H 4.807807 4.587594 3.453838 3.839340 5.552060 15 C 6.681950 5.921178 4.532685 4.189939 6.571033 16 C 7.646211 6.703792 5.328021 4.726905 7.181256 17 C 8.994986 8.087296 6.706295 6.120274 8.574686 18 C 9.489616 8.744184 7.354196 6.936870 9.360243 19 C 8.744184 8.171817 6.810117 6.591613 8.913430 20 C 7.354196 6.810117 5.463253 5.327912 7.586667 21 H 6.936870 6.591613 5.327912 5.411529 7.473898 22 H 9.360243 8.913430 7.586667 7.473898 9.720242 23 H 10.571533 9.830271 8.440059 8.008346 10.438468 24 H 9.770632 8.770451 7.415641 6.716748 9.156075 25 H 7.461731 6.375075 5.058293 4.279726 6.701233 26 H 5.158383 4.128050 2.773460 2.144600 4.594965 11 12 13 14 15 11 H 0.000000 12 H 2.490622 0.000000 13 H 4.297848 2.470643 0.000000 14 H 5.872183 4.644413 2.309050 0.000000 15 C 7.759667 7.140441 5.016000 2.770372 0.000000 16 C 8.695297 8.350830 6.347565 4.153567 1.407541 17 C 10.053937 9.578003 7.443640 5.162332 2.442747 18 C 10.571533 9.770632 7.461731 5.158383 2.825619 19 C 9.830271 8.770451 6.375075 4.128050 2.436210 20 C 8.440059 7.415641 5.058293 2.773460 1.408722 21 H 8.008346 6.716748 4.279726 2.144600 2.166310 22 H 10.438468 9.156075 6.701233 4.594965 3.416028 23 H 11.654317 10.807338 8.464140 6.174669 3.912198 24 H 10.807338 10.496684 8.437281 6.182001 3.422055 25 H 8.464140 8.437281 6.663572 4.644072 2.155809 26 H 6.174669 6.182001 4.644072 3.065131 2.151447 16 17 18 19 20 16 C 0.000000 17 C 1.393480 0.000000 18 C 2.415553 1.394943 0.000000 19 C 2.778759 2.411261 1.398194 0.000000 20 C 2.410142 2.788980 2.421936 1.391103 0.000000 21 H 3.401723 3.874766 3.398318 2.140621 1.085930 22 H 3.865767 3.397876 2.157270 1.087020 2.146533 23 H 3.402411 2.158507 1.086583 2.160239 3.405954 24 H 2.151013 1.086870 2.156698 3.399805 3.875827 25 H 1.087680 2.150130 3.398615 3.866435 3.396886 26 H 2.591993 3.984606 4.807807 4.587594 3.453838 21 22 23 24 25 21 H 0.000000 22 H 2.454532 0.000000 23 H 4.291884 2.488274 0.000000 24 H 4.961634 4.300934 2.490622 0.000000 25 H 4.304401 4.953446 4.297848 2.470643 0.000000 26 H 3.839340 5.552060 5.872183 4.644413 2.309050 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101943 0.666492 -0.000000 2 6 0 -0.101943 -0.666492 0.000000 3 6 0 -1.389412 -1.368437 0.000000 4 6 0 -1.389412 -2.775977 0.000000 5 6 0 -2.578762 -3.502086 0.000000 6 6 0 -3.804227 -2.835676 0.000000 7 6 0 -3.824639 -1.437631 0.000000 8 6 0 -2.636741 -0.713708 0.000000 9 1 0 -2.680160 0.371354 0.000000 10 1 0 -4.774384 -0.908863 0.000000 11 1 0 -4.734701 -3.396820 0.000000 12 1 0 -2.547678 -4.588511 0.000000 13 1 0 -0.437880 -3.302887 0.000000 14 1 0 0.761689 -1.329882 0.000000 15 6 0 1.389412 1.368437 0.000000 16 6 0 1.389412 2.775977 -0.000000 17 6 0 2.578762 3.502086 -0.000000 18 6 0 3.804227 2.835676 0.000000 19 6 0 3.824639 1.437631 0.000000 20 6 0 2.636741 0.713708 0.000000 21 1 0 2.680160 -0.371354 0.000000 22 1 0 4.774384 0.908863 0.000000 23 1 0 4.734701 3.396820 0.000000 24 1 0 2.547678 4.588511 -0.000000 25 1 0 0.437880 3.302887 -0.000000 26 1 0 -0.761689 1.329882 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7163893 0.2611944 0.2382824 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.4755823209 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 4.50D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515457/Gau-31625.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000916 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.709973439 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0100 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 -0.000202330 -0.000000000 -0.000444242 2 6 0.000202330 0.000000000 0.000444242 3 6 -0.000422418 -0.000000000 -0.000253318 4 6 0.000109370 0.000000000 0.000222035 5 6 -0.000189060 -0.000000000 0.000016474 6 6 0.000223036 0.000000000 0.000153847 7 6 0.000094103 0.000000000 -0.000256417 8 6 0.000381428 0.000000000 -0.000101446 9 1 -0.000100961 -0.000000000 -0.000080317 10 1 -0.000025908 -0.000000000 -0.000017049 11 1 -0.000014831 -0.000000000 -0.000007041 12 1 -0.000056832 -0.000000000 -0.000002490 13 1 -0.000076960 -0.000000000 0.000010409 14 1 -0.000359516 -0.000000000 -0.000237756 15 6 0.000422418 0.000000000 0.000253318 16 6 -0.000109370 -0.000000000 -0.000222035 17 6 0.000189060 0.000000000 -0.000016474 18 6 -0.000223036 -0.000000000 -0.000153847 19 6 -0.000094103 -0.000000000 0.000256417 20 6 -0.000381428 -0.000000000 0.000101446 21 1 0.000100961 0.000000000 0.000080317 22 1 0.000025908 0.000000000 0.000017049 23 1 0.000014831 0.000000000 0.000007041 24 1 0.000056832 0.000000000 0.000002490 25 1 0.000076960 0.000000000 -0.000010409 26 1 0.000359516 0.000000000 0.000237756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444242 RMS 0.000167553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649361 RMS 0.000136928 Search for a local minimum. Step number 4 out of a maximum of 139 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 4 DE= -2.42D-04 DEPred=-2.42D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.4853D-01 1.0621D-01 Trust test= 1.00D+00 RLast= 3.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01274 0.01274 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 --- 0.01830 0.01830 0.03293 0.14897 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16050 Eigenvalues --- 0.20515 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22030 0.23028 0.23462 0.25000 0.26032 Eigenvalues --- 0.28519 0.33653 0.34772 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34847 0.35661 0.38216 Eigenvalues --- 0.38220 0.38559 0.41025 0.41213 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.42730 Eigenvalues --- 0.50125 0.66702 RFO step: Lambda=-8.48932997D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02728. Iteration 1 RMS(Cart)= 0.00149212 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.86D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54827 -0.00014 0.00006 0.00005 0.00011 2.54837 R2 2.77108 -0.00022 0.00033 -0.00093 -0.00060 2.77048 R3 2.05793 0.00014 0.00002 0.00028 0.00030 2.05824 R4 2.77108 -0.00022 0.00033 -0.00093 -0.00060 2.77048 R5 2.05793 0.00014 0.00002 0.00028 0.00030 2.05824 R6 2.65987 0.00013 0.00019 0.00002 0.00021 2.66008 R7 2.66210 0.00035 0.00023 0.00065 0.00088 2.66298 R8 2.63330 -0.00004 0.00010 -0.00036 -0.00026 2.63303 R9 2.05542 0.00007 0.00002 0.00017 0.00019 2.05560 R10 2.63606 0.00029 0.00012 0.00039 0.00051 2.63657 R11 2.05389 -0.00000 0.00001 -0.00004 -0.00003 2.05386 R12 2.64220 0.00027 0.00009 0.00038 0.00047 2.64267 R13 2.05335 -0.00002 0.00001 -0.00008 -0.00008 2.05327 R14 2.62880 0.00000 0.00011 -0.00025 -0.00014 2.62866 R15 2.05417 -0.00001 0.00002 -0.00008 -0.00007 2.05410 R16 2.05211 0.00008 -0.00001 0.00012 0.00011 2.05222 R17 2.65987 0.00013 0.00019 0.00002 0.00021 2.66008 R18 2.66210 0.00035 0.00023 0.00065 0.00088 2.66298 R19 2.63330 -0.00004 0.00010 -0.00036 -0.00026 2.63303 R20 2.05542 0.00007 0.00002 0.00017 0.00019 2.05560 R21 2.63606 0.00029 0.00012 0.00039 0.00051 2.63657 R22 2.05389 -0.00000 0.00001 -0.00004 -0.00003 2.05386 R23 2.64220 0.00027 0.00009 0.00038 0.00047 2.64267 R24 2.05335 -0.00002 0.00001 -0.00008 -0.00008 2.05327 R25 2.62880 0.00000 0.00011 -0.00025 -0.00014 2.62866 R26 2.05417 -0.00001 0.00002 -0.00008 -0.00007 2.05410 R27 2.05211 0.00008 -0.00001 0.00012 0.00011 2.05222 A1 2.22174 -0.00046 0.00016 -0.00157 -0.00141 2.22033 A2 2.07403 -0.00019 -0.00031 -0.00151 -0.00182 2.07221 A3 1.98742 0.00065 0.00015 0.00308 0.00323 1.99065 A4 2.22174 -0.00046 0.00016 -0.00157 -0.00141 2.22033 A5 2.07403 -0.00019 -0.00031 -0.00151 -0.00182 2.07221 A6 1.98742 0.00065 0.00015 0.00308 0.00323 1.99065 A7 2.06996 0.00021 0.00008 0.00057 0.00066 2.07062 A8 2.15906 -0.00023 0.00009 -0.00057 -0.00047 2.15859 A9 2.05417 0.00002 -0.00017 -0.00001 -0.00018 2.05398 A10 2.11891 -0.00005 0.00008 -0.00018 -0.00010 2.11880 A11 2.07651 -0.00000 -0.00007 -0.00010 -0.00016 2.07635 A12 2.08777 0.00005 -0.00001 0.00028 0.00027 2.08803 A13 2.09541 0.00007 0.00003 0.00030 0.00033 2.09574 A14 2.09030 -0.00009 -0.00002 -0.00051 -0.00053 2.08977 A15 2.09747 0.00002 -0.00001 0.00021 0.00020 2.09767 A16 2.08347 -0.00001 -0.00003 -0.00004 -0.00007 2.08340 A17 2.10084 0.00000 0.00003 0.00000 0.00003 2.10087 A18 2.09887 0.00000 0.00000 0.00004 0.00004 2.09891 A19 2.10351 -0.00008 -0.00001 -0.00028 -0.00029 2.10322 A20 2.09340 0.00007 -0.00001 0.00032 0.00031 2.09372 A21 2.08627 0.00001 0.00002 -0.00004 -0.00002 2.08625 A22 2.11091 0.00004 0.00011 0.00021 0.00032 2.11122 A23 2.09416 -0.00013 -0.00009 -0.00061 -0.00070 2.09346 A24 2.07812 0.00009 -0.00002 0.00040 0.00038 2.07850 A25 2.06996 0.00021 0.00008 0.00057 0.00066 2.07062 A26 2.15906 -0.00023 0.00009 -0.00057 -0.00047 2.15859 A27 2.05417 0.00002 -0.00017 -0.00001 -0.00018 2.05398 A28 2.11891 -0.00005 0.00008 -0.00018 -0.00010 2.11880 A29 2.07651 -0.00000 -0.00007 -0.00010 -0.00016 2.07635 A30 2.08777 0.00005 -0.00001 0.00028 0.00027 2.08803 A31 2.09541 0.00007 0.00003 0.00030 0.00033 2.09574 A32 2.09030 -0.00009 -0.00002 -0.00051 -0.00053 2.08977 A33 2.09747 0.00002 -0.00001 0.00021 0.00020 2.09767 A34 2.08347 -0.00001 -0.00003 -0.00004 -0.00007 2.08340 A35 2.10084 0.00000 0.00003 0.00000 0.00003 2.10087 A36 2.09887 0.00000 0.00000 0.00004 0.00004 2.09891 A37 2.10351 -0.00008 -0.00001 -0.00028 -0.00029 2.10322 A38 2.09340 0.00007 -0.00001 0.00032 0.00031 2.09372 A39 2.08627 0.00001 0.00002 -0.00004 -0.00002 2.08625 A40 2.11091 0.00004 0.00011 0.00021 0.00032 2.11122 A41 2.09416 -0.00013 -0.00009 -0.00061 -0.00070 2.09346 A42 2.07812 0.00009 -0.00002 0.00040 0.00038 2.07850 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.006475 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-4.408086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096734 0.000000 -0.012796 2 6 0 0.096734 -0.000000 1.321796 3 6 0 1.379400 0.000000 2.031824 4 6 0 1.371304 0.000000 3.439452 5 6 0 2.556415 0.000000 4.172193 6 6 0 3.786079 0.000000 3.512993 7 6 0 3.814755 0.000000 2.114844 8 6 0 2.631007 0.000000 1.384296 9 1 0 2.680109 0.000000 0.299418 10 1 0 4.767414 0.000000 1.591416 11 1 0 4.713164 0.000000 4.079640 12 1 0 2.518621 0.000000 5.258392 13 1 0 0.416584 -0.000000 3.960772 14 1 0 -0.773377 -0.000000 1.976930 15 6 0 -1.379400 -0.000000 -0.722824 16 6 0 -1.371304 -0.000000 -2.130452 17 6 0 -2.556415 -0.000000 -2.863193 18 6 0 -3.786079 -0.000000 -2.203993 19 6 0 -3.814755 -0.000000 -0.805844 20 6 0 -2.631007 -0.000000 -0.075296 21 1 0 -2.680109 -0.000000 1.009582 22 1 0 -4.767414 -0.000000 -0.282416 23 1 0 -4.713164 -0.000000 -2.770640 24 1 0 -2.518621 -0.000000 -3.949392 25 1 0 -0.416584 0.000000 -2.651772 26 1 0 0.773377 0.000000 -0.667930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348541 0.000000 3 C 2.521793 1.466073 0.000000 4 C 3.751420 2.471638 1.407651 0.000000 5 C 4.955132 3.764943 2.442652 1.393341 0.000000 6 C 5.244752 4.290991 2.825945 2.415895 1.395212 7 C 4.452707 3.801658 2.436770 2.779396 2.411660 8 C 3.064708 2.535043 1.409189 2.410502 2.788895 9 H 2.794340 2.778323 2.166351 3.401880 3.874750 10 H 5.121859 4.678456 3.416519 3.866369 3.398371 11 H 6.315311 5.377465 3.912485 3.402628 2.158734 12 H 5.884344 4.621940 3.421778 2.150553 1.086856 13 H 4.006586 2.658289 2.155888 1.087779 2.150250 14 H 2.101631 1.089171 2.153476 2.595886 3.988320 15 C 1.466073 2.521793 3.898597 4.989080 6.281070 16 C 2.471638 3.751420 4.989080 6.208521 7.426326 17 C 3.764943 4.955132 6.281070 7.426326 8.696994 18 C 4.290991 5.244752 6.680143 7.645068 8.993497 19 C 3.801658 4.452707 5.918750 6.702070 8.085336 20 C 2.535043 3.064708 4.530266 5.326532 6.704514 21 H 2.778323 2.794340 4.186238 4.724215 6.117458 22 H 4.678456 5.121859 6.568031 7.178869 8.572166 23 H 5.377465 6.315311 7.757770 8.694021 10.052349 24 H 4.621940 5.884344 7.139294 8.350242 9.576855 25 H 2.658289 4.006586 5.016137 6.348193 7.443469 26 H 1.089171 2.101631 2.766937 4.150676 5.158103 6 7 8 9 10 6 C 0.000000 7 C 1.398443 0.000000 8 C 2.421888 1.391028 0.000000 9 H 3.398563 2.140839 1.085989 0.000000 10 H 2.157655 1.086985 2.146424 2.454813 0.000000 11 H 1.086544 2.160455 3.405916 4.292248 2.488815 12 H 2.157051 3.400273 3.875726 4.961603 4.301602 13 H 3.399117 3.867171 3.397336 4.304539 4.954147 14 H 4.811249 4.590204 3.455581 3.839350 5.554186 15 C 6.680143 5.918750 4.530266 4.186238 6.568031 16 C 7.645068 6.702070 5.326532 4.724215 7.178869 17 C 8.993497 8.085336 6.704514 6.117458 8.572166 18 C 9.487965 8.742140 7.352197 6.933877 9.357744 19 C 8.742140 8.169445 6.807683 6.588236 8.910695 20 C 7.352197 6.807683 5.460695 5.324317 7.583836 21 H 6.933877 6.588236 5.324317 5.407057 7.470216 22 H 9.357744 8.910695 7.583836 7.470216 9.717212 23 H 10.569824 9.828192 8.438029 8.005357 10.435943 24 H 9.769157 8.768501 7.413966 6.714103 9.153517 25 H 7.461012 6.373763 5.057435 4.277736 6.699141 26 H 5.153299 4.122355 2.768108 2.138081 4.588789 11 12 13 14 15 11 H 0.000000 12 H 2.491079 0.000000 13 H 4.298224 2.470299 0.000000 14 H 5.875672 4.648144 2.313360 0.000000 15 C 7.757770 7.139294 5.016137 2.766937 0.000000 16 C 8.694021 8.350242 6.348193 4.150676 1.407651 17 C 10.052349 9.576855 7.443469 5.158103 2.442652 18 C 10.569824 9.769157 7.461012 5.153299 2.825945 19 C 9.828192 8.768501 6.373763 4.122355 2.436770 20 C 8.438029 7.413966 5.057435 2.768108 1.409189 21 H 8.005357 6.714103 4.277736 2.138081 2.166351 22 H 10.435943 9.153517 6.699141 4.588789 3.416519 23 H 11.652554 10.805743 8.463228 6.169388 3.912485 24 H 10.805743 10.495575 8.437187 6.177959 3.421778 25 H 8.463228 8.437187 6.664825 4.642433 2.155888 26 H 6.169388 6.177959 4.642433 3.063941 2.153476 16 17 18 19 20 16 C 0.000000 17 C 1.393341 0.000000 18 C 2.415895 1.395212 0.000000 19 C 2.779396 2.411660 1.398443 0.000000 20 C 2.410502 2.788895 2.421888 1.391028 0.000000 21 H 3.401880 3.874750 3.398563 2.140839 1.085989 22 H 3.866369 3.398371 2.157655 1.086985 2.146424 23 H 3.402628 2.158734 1.086544 2.160455 3.405916 24 H 2.150553 1.086856 2.157051 3.400273 3.875726 25 H 1.087779 2.150250 3.399117 3.867171 3.397336 26 H 2.595886 3.988320 4.811249 4.590204 3.455581 21 22 23 24 25 21 H 0.000000 22 H 2.454813 0.000000 23 H 4.292248 2.488815 0.000000 24 H 4.961603 4.301602 2.491079 0.000000 25 H 4.304539 4.954147 4.298224 2.470299 0.000000 26 H 3.839350 5.554186 5.875672 4.648144 2.313360 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100571 0.666728 0.000000 2 6 0 -0.100571 -0.666728 -0.000000 3 6 0 -1.387298 -1.369368 -0.000000 4 6 0 -1.387298 -2.777019 -0.000000 5 6 0 -2.576605 -3.502932 -0.000000 6 6 0 -3.802456 -2.836670 -0.000000 7 6 0 -3.823091 -1.438379 -0.000000 8 6 0 -2.635160 -0.714652 -0.000000 9 1 0 -2.678022 0.370491 -0.000000 10 1 0 -4.772724 -0.909482 -0.000000 11 1 0 -4.732786 -3.397976 -0.000000 12 1 0 -2.545058 -4.589330 -0.000000 13 1 0 -0.435593 -3.303821 -0.000000 14 1 0 0.765758 -1.326856 0.000000 15 6 0 1.387298 1.369368 -0.000000 16 6 0 1.387298 2.777019 -0.000000 17 6 0 2.576605 3.502932 -0.000000 18 6 0 3.802456 2.836670 -0.000000 19 6 0 3.823091 1.438379 -0.000000 20 6 0 2.635160 0.714652 -0.000000 21 1 0 2.678022 -0.370491 -0.000000 22 1 0 4.772724 0.909482 -0.000000 23 1 0 4.732786 3.397976 -0.000000 24 1 0 2.545058 4.589330 -0.000000 25 1 0 0.435593 3.303821 0.000000 26 1 0 -0.765758 1.326856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7152799 0.2613229 0.2383807 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.5127408844 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 4.50D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515457/Gau-31625.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000245 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.709978482 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0100 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 0.000000111 -0.000000000 -0.000192621 2 6 -0.000000111 0.000000000 0.000192621 3 6 -0.000085159 -0.000000000 -0.000064687 4 6 -0.000033835 -0.000000000 0.000005927 5 6 0.000063050 0.000000000 0.000013478 6 6 0.000011633 0.000000000 0.000067346 7 6 -0.000006978 -0.000000000 -0.000031802 8 6 0.000022606 0.000000000 -0.000046764 9 1 -0.000020175 -0.000000000 -0.000017459 10 1 0.000000467 0.000000000 -0.000002591 11 1 -0.000001023 -0.000000000 0.000008686 12 1 0.000002074 0.000000000 0.000013591 13 1 -0.000007437 -0.000000000 -0.000005736 14 1 -0.000021265 -0.000000000 -0.000037263 15 6 0.000085159 0.000000000 0.000064687 16 6 0.000033835 0.000000000 -0.000005927 17 6 -0.000063050 -0.000000000 -0.000013478 18 6 -0.000011633 -0.000000000 -0.000067346 19 6 0.000006978 0.000000000 0.000031802 20 6 -0.000022606 -0.000000000 0.000046764 21 1 0.000020175 0.000000000 0.000017459 22 1 -0.000000467 -0.000000000 0.000002591 23 1 0.000001023 0.000000000 -0.000008686 24 1 -0.000002074 -0.000000000 -0.000013591 25 1 0.000007437 0.000000000 0.000005736 26 1 0.000021265 0.000000000 0.000037263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192621 RMS 0.000040893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102743 RMS 0.000027879 Search for a local minimum. Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.04D-06 DEPred=-4.41D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-03 DXNew= 8.4853D-01 1.8855D-02 Trust test= 1.14D+00 RLast= 6.28D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01274 0.01274 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 --- 0.01827 0.01827 0.03293 0.14366 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16030 0.16099 Eigenvalues --- 0.20236 0.21926 0.22000 0.22000 0.22000 Eigenvalues --- 0.22251 0.22562 0.23462 0.25000 0.25594 Eigenvalues --- 0.28519 0.32378 0.34797 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34841 0.34872 0.35291 0.38220 Eigenvalues --- 0.38269 0.38560 0.40251 0.41445 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.42257 0.42889 Eigenvalues --- 0.49103 0.67129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.72419811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16398 -0.16398 Iteration 1 RMS(Cart)= 0.00038222 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.15D-12 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54837 0.00008 0.00002 0.00020 0.00022 2.54859 R2 2.77048 -0.00008 -0.00010 -0.00014 -0.00024 2.77024 R3 2.05824 -0.00001 0.00005 -0.00009 -0.00004 2.05820 R4 2.77048 -0.00008 -0.00010 -0.00014 -0.00024 2.77024 R5 2.05824 -0.00001 0.00005 -0.00009 -0.00004 2.05820 R6 2.66008 0.00003 0.00003 0.00005 0.00009 2.66016 R7 2.66298 0.00002 0.00014 -0.00004 0.00010 2.66308 R8 2.63303 0.00007 -0.00004 0.00021 0.00016 2.63320 R9 2.05560 0.00000 0.00003 -0.00002 0.00001 2.05561 R10 2.63657 -0.00001 0.00008 -0.00013 -0.00004 2.63653 R11 2.05386 0.00001 -0.00000 0.00004 0.00004 2.05390 R12 2.64267 0.00007 0.00008 0.00008 0.00016 2.64284 R13 2.05327 0.00000 -0.00001 0.00002 0.00001 2.05328 R14 2.62866 0.00002 -0.00002 0.00006 0.00004 2.62870 R15 2.05410 0.00000 -0.00001 0.00001 0.00000 2.05411 R16 2.05222 0.00002 0.00002 0.00001 0.00003 2.05225 R17 2.66008 0.00003 0.00003 0.00005 0.00009 2.66016 R18 2.66298 0.00002 0.00014 -0.00004 0.00010 2.66308 R19 2.63303 0.00007 -0.00004 0.00021 0.00016 2.63320 R20 2.05560 0.00000 0.00003 -0.00002 0.00001 2.05561 R21 2.63657 -0.00001 0.00008 -0.00013 -0.00004 2.63653 R22 2.05386 0.00001 -0.00000 0.00004 0.00004 2.05390 R23 2.64267 0.00007 0.00008 0.00008 0.00016 2.64284 R24 2.05327 0.00000 -0.00001 0.00002 0.00001 2.05328 R25 2.62866 0.00002 -0.00002 0.00006 0.00004 2.62870 R26 2.05410 0.00000 -0.00001 0.00001 0.00000 2.05411 R27 2.05222 0.00002 0.00002 0.00001 0.00003 2.05225 A1 2.22033 -0.00010 -0.00023 -0.00018 -0.00041 2.21992 A2 2.07221 0.00001 -0.00030 0.00016 -0.00014 2.07207 A3 1.99065 0.00010 0.00053 0.00002 0.00055 1.99120 A4 2.22033 -0.00010 -0.00023 -0.00018 -0.00041 2.21992 A5 2.07221 0.00001 -0.00030 0.00016 -0.00014 2.07207 A6 1.99065 0.00010 0.00053 0.00002 0.00055 1.99120 A7 2.07062 0.00006 0.00011 0.00012 0.00023 2.07084 A8 2.15859 -0.00006 -0.00008 -0.00011 -0.00019 2.15840 A9 2.05398 0.00001 -0.00003 -0.00001 -0.00004 2.05395 A10 2.11880 -0.00000 -0.00002 0.00004 0.00003 2.11883 A11 2.07635 -0.00001 -0.00003 -0.00006 -0.00009 2.07626 A12 2.08803 0.00001 0.00004 0.00002 0.00006 2.08809 A13 2.09574 0.00000 0.00005 -0.00003 0.00002 2.09576 A14 2.08977 0.00000 -0.00009 0.00009 0.00001 2.08978 A15 2.09767 -0.00000 0.00003 -0.00006 -0.00003 2.09764 A16 2.08340 -0.00001 -0.00001 -0.00005 -0.00006 2.08333 A17 2.10087 -0.00000 0.00000 -0.00003 -0.00002 2.10085 A18 2.09891 0.00001 0.00001 0.00008 0.00009 2.09900 A19 2.10322 0.00002 -0.00005 0.00013 0.00008 2.10330 A20 2.09372 -0.00001 0.00005 -0.00007 -0.00002 2.09369 A21 2.08625 -0.00001 -0.00000 -0.00005 -0.00005 2.08619 A22 2.11122 -0.00001 0.00005 -0.00008 -0.00002 2.11120 A23 2.09346 -0.00002 -0.00011 -0.00001 -0.00012 2.09334 A24 2.07850 0.00003 0.00006 0.00008 0.00014 2.07864 A25 2.07062 0.00006 0.00011 0.00012 0.00023 2.07084 A26 2.15859 -0.00006 -0.00008 -0.00011 -0.00019 2.15840 A27 2.05398 0.00001 -0.00003 -0.00001 -0.00004 2.05395 A28 2.11880 -0.00000 -0.00002 0.00004 0.00003 2.11883 A29 2.07635 -0.00001 -0.00003 -0.00006 -0.00009 2.07626 A30 2.08803 0.00001 0.00004 0.00002 0.00006 2.08809 A31 2.09574 0.00000 0.00005 -0.00003 0.00002 2.09576 A32 2.08977 0.00000 -0.00009 0.00009 0.00001 2.08978 A33 2.09767 -0.00000 0.00003 -0.00006 -0.00003 2.09764 A34 2.08340 -0.00001 -0.00001 -0.00005 -0.00006 2.08333 A35 2.10087 -0.00000 0.00000 -0.00003 -0.00002 2.10085 A36 2.09891 0.00001 0.00001 0.00008 0.00009 2.09900 A37 2.10322 0.00002 -0.00005 0.00013 0.00008 2.10330 A38 2.09372 -0.00001 0.00005 -0.00007 -0.00002 2.09369 A39 2.08625 -0.00001 -0.00000 -0.00005 -0.00005 2.08619 A40 2.11122 -0.00001 0.00005 -0.00008 -0.00002 2.11120 A41 2.09346 -0.00002 -0.00011 -0.00001 -0.00012 2.09334 A42 2.07850 0.00003 0.00006 0.00008 0.00014 2.07864 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.862102D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3485 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.4661 -DE/DX = -0.0001 ! ! R3 R(1,26) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4661 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4092 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3984 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.391 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4077 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4092 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3933 -DE/DX = 0.0001 ! ! R20 R(16,25) 1.0878 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0869 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3984 -DE/DX = 0.0001 ! ! R24 R(18,23) 1.0865 -DE/DX = 0.0 ! ! R25 R(19,20) 1.391 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,15) 127.2155 -DE/DX = -0.0001 ! ! A2 A(2,1,26) 118.7289 -DE/DX = 0.0 ! ! A3 A(15,1,26) 114.0557 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 127.2155 -DE/DX = -0.0001 ! ! A5 A(1,2,14) 118.7289 -DE/DX = 0.0 ! ! A6 A(3,2,14) 114.0557 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.6375 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 123.6778 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 117.6847 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3985 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.966 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.6355 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.077 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7352 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1878 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.3699 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.3712 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2589 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.5058 -DE/DX = 0.0 ! ! A20 A(6,7,10) 119.961 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.5332 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9642 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.9466 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.0892 -DE/DX = 0.0 ! ! A25 A(1,15,16) 118.6375 -DE/DX = 0.0001 ! ! A26 A(1,15,20) 123.6778 -DE/DX = -0.0001 ! ! A27 A(16,15,20) 117.6847 -DE/DX = 0.0 ! ! A28 A(15,16,17) 121.3985 -DE/DX = 0.0 ! ! A29 A(15,16,25) 118.966 -DE/DX = 0.0 ! ! A30 A(17,16,25) 119.6355 -DE/DX = 0.0 ! ! A31 A(16,17,18) 120.077 -DE/DX = 0.0 ! ! A32 A(16,17,24) 119.7352 -DE/DX = 0.0 ! ! A33 A(18,17,24) 120.1878 -DE/DX = 0.0 ! ! A34 A(17,18,19) 119.3699 -DE/DX = 0.0 ! ! A35 A(17,18,23) 120.3712 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.2589 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.5058 -DE/DX = 0.0 ! ! A38 A(18,19,22) 119.961 -DE/DX = 0.0 ! ! A39 A(20,19,22) 119.5332 -DE/DX = 0.0 ! ! A40 A(15,20,19) 120.9642 -DE/DX = 0.0 ! ! A41 A(15,20,21) 119.9466 -DE/DX = 0.0 ! ! A42 A(19,20,21) 119.0892 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,15,20) 0.0 -DE/DX = 0.0 ! ! D7 D(26,1,15,16) 0.0 -DE/DX = 0.0 ! ! D8 D(26,1,15,20) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 180.0 -DE/DX = 0.0 ! ! D38 D(1,15,16,25) 0.0 -DE/DX = 0.0 ! ! D39 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D40 D(20,15,16,25) 180.0 -DE/DX = 0.0 ! ! D41 D(1,15,20,19) 180.0 -DE/DX = 0.0 ! ! D42 D(1,15,20,21) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D44 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,17,24) 180.0 -DE/DX = 0.0 ! ! D47 D(25,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(25,16,17,24) 0.0 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D50 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D51 D(24,17,18,19) 180.0 -DE/DX = 0.0 ! ! D52 D(24,17,18,23) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D59 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D60 D(22,19,20,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096734 -0.000000 -0.012796 2 6 0 0.096734 0.000000 1.321796 3 6 0 1.379400 0.000000 2.031824 4 6 0 1.371304 0.000000 3.439452 5 6 0 2.556415 0.000000 4.172193 6 6 0 3.786079 0.000000 3.512993 7 6 0 3.814755 0.000000 2.114844 8 6 0 2.631007 0.000000 1.384296 9 1 0 2.680109 0.000000 0.299418 10 1 0 4.767414 0.000000 1.591416 11 1 0 4.713164 0.000000 4.079640 12 1 0 2.518621 0.000000 5.258392 13 1 0 0.416584 0.000000 3.960772 14 1 0 -0.773377 -0.000000 1.976930 15 6 0 -1.379400 -0.000000 -0.722824 16 6 0 -1.371304 -0.000000 -2.130452 17 6 0 -2.556415 -0.000000 -2.863193 18 6 0 -3.786079 -0.000000 -2.203993 19 6 0 -3.814755 -0.000000 -0.805844 20 6 0 -2.631007 -0.000000 -0.075296 21 1 0 -2.680109 -0.000000 1.009582 22 1 0 -4.767414 -0.000000 -0.282416 23 1 0 -4.713164 -0.000000 -2.770640 24 1 0 -2.518621 -0.000000 -3.949392 25 1 0 -0.416584 -0.000000 -2.651772 26 1 0 0.773377 0.000000 -0.667930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348541 0.000000 3 C 2.521793 1.466073 0.000000 4 C 3.751420 2.471638 1.407651 0.000000 5 C 4.955132 3.764943 2.442652 1.393341 0.000000 6 C 5.244752 4.290991 2.825945 2.415895 1.395212 7 C 4.452707 3.801658 2.436770 2.779396 2.411660 8 C 3.064708 2.535043 1.409189 2.410502 2.788895 9 H 2.794340 2.778323 2.166351 3.401880 3.874750 10 H 5.121859 4.678456 3.416519 3.866369 3.398371 11 H 6.315311 5.377465 3.912485 3.402628 2.158734 12 H 5.884344 4.621940 3.421778 2.150553 1.086856 13 H 4.006586 2.658289 2.155888 1.087779 2.150250 14 H 2.101631 1.089171 2.153476 2.595886 3.988320 15 C 1.466073 2.521793 3.898597 4.989080 6.281070 16 C 2.471638 3.751420 4.989080 6.208521 7.426326 17 C 3.764943 4.955132 6.281070 7.426326 8.696994 18 C 4.290991 5.244752 6.680143 7.645068 8.993497 19 C 3.801658 4.452707 5.918750 6.702070 8.085336 20 C 2.535043 3.064708 4.530266 5.326532 6.704514 21 H 2.778323 2.794340 4.186238 4.724215 6.117458 22 H 4.678456 5.121859 6.568031 7.178869 8.572166 23 H 5.377465 6.315311 7.757770 8.694021 10.052349 24 H 4.621940 5.884344 7.139294 8.350242 9.576855 25 H 2.658289 4.006586 5.016137 6.348193 7.443469 26 H 1.089171 2.101631 2.766937 4.150676 5.158103 6 7 8 9 10 6 C 0.000000 7 C 1.398443 0.000000 8 C 2.421888 1.391028 0.000000 9 H 3.398563 2.140839 1.085989 0.000000 10 H 2.157655 1.086985 2.146424 2.454813 0.000000 11 H 1.086544 2.160455 3.405916 4.292248 2.488815 12 H 2.157051 3.400273 3.875726 4.961603 4.301602 13 H 3.399117 3.867171 3.397336 4.304539 4.954147 14 H 4.811249 4.590204 3.455581 3.839350 5.554186 15 C 6.680143 5.918750 4.530266 4.186238 6.568031 16 C 7.645068 6.702070 5.326532 4.724215 7.178869 17 C 8.993497 8.085336 6.704514 6.117458 8.572166 18 C 9.487965 8.742140 7.352197 6.933877 9.357744 19 C 8.742140 8.169445 6.807683 6.588236 8.910695 20 C 7.352197 6.807683 5.460695 5.324317 7.583836 21 H 6.933877 6.588236 5.324317 5.407057 7.470216 22 H 9.357744 8.910695 7.583836 7.470216 9.717212 23 H 10.569824 9.828192 8.438029 8.005357 10.435943 24 H 9.769157 8.768501 7.413966 6.714103 9.153517 25 H 7.461012 6.373763 5.057435 4.277736 6.699141 26 H 5.153299 4.122355 2.768108 2.138081 4.588789 11 12 13 14 15 11 H 0.000000 12 H 2.491079 0.000000 13 H 4.298224 2.470299 0.000000 14 H 5.875672 4.648144 2.313360 0.000000 15 C 7.757770 7.139294 5.016137 2.766937 0.000000 16 C 8.694021 8.350242 6.348193 4.150676 1.407651 17 C 10.052349 9.576855 7.443469 5.158103 2.442652 18 C 10.569824 9.769157 7.461012 5.153299 2.825945 19 C 9.828192 8.768501 6.373763 4.122355 2.436770 20 C 8.438029 7.413966 5.057435 2.768108 1.409189 21 H 8.005357 6.714103 4.277736 2.138081 2.166351 22 H 10.435943 9.153517 6.699141 4.588789 3.416519 23 H 11.652554 10.805743 8.463228 6.169388 3.912485 24 H 10.805743 10.495575 8.437187 6.177959 3.421778 25 H 8.463228 8.437187 6.664825 4.642433 2.155888 26 H 6.169388 6.177959 4.642433 3.063941 2.153476 16 17 18 19 20 16 C 0.000000 17 C 1.393341 0.000000 18 C 2.415895 1.395212 0.000000 19 C 2.779396 2.411660 1.398443 0.000000 20 C 2.410502 2.788895 2.421888 1.391028 0.000000 21 H 3.401880 3.874750 3.398563 2.140839 1.085989 22 H 3.866369 3.398371 2.157655 1.086985 2.146424 23 H 3.402628 2.158734 1.086544 2.160455 3.405916 24 H 2.150553 1.086856 2.157051 3.400273 3.875726 25 H 1.087779 2.150250 3.399117 3.867171 3.397336 26 H 2.595886 3.988320 4.811249 4.590204 3.455581 21 22 23 24 25 21 H 0.000000 22 H 2.454813 0.000000 23 H 4.292248 2.488815 0.000000 24 H 4.961603 4.301602 2.491079 0.000000 25 H 4.304539 4.954147 4.298224 2.470299 0.000000 26 H 3.839350 5.554186 5.875672 4.648144 2.313360 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100571 0.666728 0.000000 2 6 0 -0.100571 -0.666728 -0.000000 3 6 0 -1.387298 -1.369368 -0.000000 4 6 0 -1.387298 -2.777019 -0.000000 5 6 0 -2.576605 -3.502932 -0.000000 6 6 0 -3.802456 -2.836670 -0.000000 7 6 0 -3.823091 -1.438379 -0.000000 8 6 0 -2.635160 -0.714652 -0.000000 9 1 0 -2.678022 0.370491 -0.000000 10 1 0 -4.772724 -0.909482 -0.000000 11 1 0 -4.732786 -3.397976 -0.000000 12 1 0 -2.545058 -4.589330 -0.000000 13 1 0 -0.435593 -3.303821 -0.000000 14 1 0 0.765758 -1.326856 0.000000 15 6 0 1.387298 1.369368 0.000000 16 6 0 1.387298 2.777019 0.000000 17 6 0 2.576605 3.502932 0.000000 18 6 0 3.802456 2.836670 0.000000 19 6 0 3.823091 1.438379 0.000000 20 6 0 2.635160 0.714652 0.000000 21 1 0 2.678022 -0.370491 0.000000 22 1 0 4.772724 0.909482 0.000000 23 1 0 4.732786 3.397976 0.000000 24 1 0 2.545058 4.589330 0.000000 25 1 0 0.435593 3.303821 0.000000 26 1 0 -0.765758 1.326856 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7152799 0.2613229 0.2383807 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19876 -10.19876 -10.19199 -10.19120 -10.18991 Alpha occ. eigenvalues -- -10.18991 -10.18947 -10.18947 -10.18892 -10.18892 Alpha occ. eigenvalues -- -10.18869 -10.18869 -10.18855 -10.18855 -0.85834 Alpha occ. eigenvalues -- -0.85211 -0.79659 -0.75705 -0.74348 -0.74327 Alpha occ. eigenvalues -- -0.70747 -0.63418 -0.60566 -0.60440 -0.58672 Alpha occ. eigenvalues -- -0.55100 -0.51308 -0.51222 -0.46967 -0.46199 Alpha occ. eigenvalues -- -0.45396 -0.43633 -0.42699 -0.41876 -0.41496 Alpha occ. eigenvalues -- -0.41007 -0.37613 -0.37282 -0.36555 -0.35356 Alpha occ. eigenvalues -- -0.34205 -0.33929 -0.33223 -0.30739 -0.26137 Alpha occ. eigenvalues -- -0.24963 -0.24950 -0.20234 Alpha virt. eigenvalues -- -0.04985 0.00133 0.00195 0.01784 0.07742 Alpha virt. eigenvalues -- 0.09413 0.09526 0.09817 0.13333 0.14421 Alpha virt. eigenvalues -- 0.15773 0.16261 0.16754 0.16948 0.18460 Alpha virt. eigenvalues -- 0.18498 0.18546 0.22269 0.22985 0.26218 Alpha virt. eigenvalues -- 0.28173 0.28486 0.30218 0.30604 0.33370 Alpha virt. eigenvalues -- 0.33507 0.35196 0.37112 0.39806 0.45365 Alpha virt. eigenvalues -- 0.46674 0.49941 0.50972 0.52623 0.54788 Alpha virt. eigenvalues -- 0.54978 0.55366 0.55967 0.56242 0.57057 Alpha virt. eigenvalues -- 0.57077 0.58350 0.58864 0.59428 0.59921 Alpha virt. eigenvalues -- 0.60098 0.60316 0.60441 0.60709 0.61761 Alpha virt. eigenvalues -- 0.61819 0.62772 0.62791 0.63797 0.64590 Alpha virt. eigenvalues -- 0.66609 0.66713 0.67995 0.72728 0.74947 Alpha virt. eigenvalues -- 0.77059 0.78911 0.81514 0.82118 0.83405 Alpha virt. eigenvalues -- 0.83834 0.83981 0.84104 0.85194 0.85842 Alpha virt. eigenvalues -- 0.89586 0.90400 0.91486 0.92601 0.93286 Alpha virt. eigenvalues -- 0.93751 0.94796 0.96215 0.97502 1.00900 Alpha virt. eigenvalues -- 1.01593 1.04365 1.05651 1.06263 1.10256 Alpha virt. eigenvalues -- 1.11296 1.15119 1.15136 1.18142 1.19102 Alpha virt. eigenvalues -- 1.20268 1.21557 1.25095 1.25790 1.29906 Alpha virt. eigenvalues -- 1.31713 1.33614 1.34316 1.42587 1.43042 Alpha virt. eigenvalues -- 1.43771 1.45587 1.46295 1.46554 1.47619 Alpha virt. eigenvalues -- 1.48410 1.49362 1.49433 1.51395 1.51468 Alpha virt. eigenvalues -- 1.51721 1.58343 1.65338 1.73595 1.77748 Alpha virt. eigenvalues -- 1.81434 1.81479 1.82027 1.82665 1.85436 Alpha virt. eigenvalues -- 1.89858 1.89934 1.90985 1.93137 1.96569 Alpha virt. eigenvalues -- 1.97758 1.97955 1.98111 2.03311 2.05181 Alpha virt. eigenvalues -- 2.05299 2.11903 2.12192 2.12655 2.14413 Alpha virt. eigenvalues -- 2.15431 2.16208 2.16631 2.22045 2.23344 Alpha virt. eigenvalues -- 2.23516 2.25652 2.29630 2.31125 2.31338 Alpha virt. eigenvalues -- 2.31366 2.31955 2.43523 2.43818 2.52132 Alpha virt. eigenvalues -- 2.53124 2.53898 2.59088 2.59550 2.61518 Alpha virt. eigenvalues -- 2.65124 2.67247 2.68962 2.71693 2.73826 Alpha virt. eigenvalues -- 2.74861 2.75849 2.76077 2.77065 2.81004 Alpha virt. eigenvalues -- 2.89994 2.97321 2.98495 3.18718 3.19514 Alpha virt. eigenvalues -- 3.41075 3.44116 4.07525 4.08816 4.09948 Alpha virt. eigenvalues -- 4.11088 4.11844 4.12212 4.18904 4.24489 Alpha virt. eigenvalues -- 4.32968 4.33224 4.39095 4.46509 4.69245 Alpha virt. eigenvalues -- 4.74355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114223 0.525286 -0.004532 0.007788 -0.000316 0.000024 2 C 0.525286 5.114223 0.384749 -0.039974 0.006437 0.000442 3 C -0.004532 0.384749 4.584715 0.507572 -0.010926 -0.033944 4 C 0.007788 -0.039974 0.507572 5.044019 0.507748 -0.034586 5 C -0.000316 0.006437 -0.010926 0.507748 4.873960 0.547768 6 C 0.000024 0.000442 -0.033944 -0.034586 0.547768 4.860967 7 C 0.000061 0.007407 -0.009117 -0.046903 -0.024622 0.542242 8 C -0.016331 -0.065755 0.524278 -0.063573 -0.043368 -0.036088 9 H 0.005311 -0.015036 -0.036392 0.006511 0.000246 0.004874 10 H 0.000004 -0.000188 0.003142 0.000878 0.004574 -0.042978 11 H -0.000000 0.000005 0.000669 0.004674 -0.042920 0.358890 12 H 0.000002 -0.000170 0.003335 -0.038632 0.357218 -0.043048 13 H 0.000245 -0.011068 -0.044148 0.352916 -0.046567 0.004833 14 H -0.058612 0.348381 -0.043382 -0.010590 0.000349 -0.000009 15 C 0.384749 -0.004532 0.003093 -0.000211 0.000001 0.000000 16 C -0.039974 0.007788 -0.000211 0.000000 0.000000 -0.000000 17 C 0.006437 -0.000316 0.000001 0.000000 0.000000 -0.000000 18 C 0.000442 0.000024 0.000000 -0.000000 -0.000000 0.000000 19 C 0.007407 0.000061 -0.000005 0.000000 0.000000 -0.000000 20 C -0.065755 -0.016331 0.000559 0.000012 -0.000000 0.000000 21 H -0.015036 0.005311 0.000209 -0.000019 -0.000000 0.000000 22 H -0.000188 0.000004 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000005 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000170 0.000002 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.011068 0.000245 -0.000000 0.000000 -0.000000 0.000000 26 H 0.348381 -0.058612 -0.011611 0.000145 0.000006 -0.000006 7 8 9 10 11 12 1 C 0.000061 -0.016331 0.005311 0.000004 -0.000000 0.000002 2 C 0.007407 -0.065755 -0.015036 -0.000188 0.000005 -0.000170 3 C -0.009117 0.524278 -0.036392 0.003142 0.000669 0.003335 4 C -0.046903 -0.063573 0.006511 0.000878 0.004674 -0.038632 5 C -0.024622 -0.043368 0.000246 0.004574 -0.042920 0.357218 6 C 0.542242 -0.036088 0.004874 -0.042978 0.358890 -0.043048 7 C 4.872245 0.519364 -0.049253 0.357324 -0.042904 0.004612 8 C 0.519364 5.028047 0.350281 -0.038839 0.004737 0.000814 9 H -0.049253 0.350281 0.604523 -0.005584 -0.000179 0.000017 10 H 0.357324 -0.038839 -0.005584 0.597032 -0.005421 -0.000189 11 H -0.042904 0.004737 -0.000179 -0.005421 0.598275 -0.005466 12 H 0.004612 0.000814 0.000017 -0.000189 -0.005466 0.596880 13 H 0.000315 0.006322 -0.000173 0.000018 -0.000180 -0.005683 14 H -0.000154 0.006519 -0.000070 0.000003 -0.000000 -0.000010 15 C -0.000005 0.000559 0.000209 0.000000 -0.000000 -0.000000 16 C 0.000000 0.000012 -0.000019 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000017 0.000005 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000003 0.000004 0.000000 0.000000 0.000000 26 H 0.000076 0.003259 0.005109 0.000006 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000245 -0.058612 0.384749 -0.039974 0.006437 0.000442 2 C -0.011068 0.348381 -0.004532 0.007788 -0.000316 0.000024 3 C -0.044148 -0.043382 0.003093 -0.000211 0.000001 0.000000 4 C 0.352916 -0.010590 -0.000211 0.000000 0.000000 -0.000000 5 C -0.046567 0.000349 0.000001 0.000000 0.000000 -0.000000 6 C 0.004833 -0.000009 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000315 -0.000154 -0.000005 0.000000 0.000000 -0.000000 8 C 0.006322 0.006519 0.000559 0.000012 -0.000000 0.000000 9 H -0.000173 -0.000070 0.000209 -0.000019 -0.000000 0.000000 10 H 0.000018 0.000003 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000180 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.005683 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.607699 0.008284 -0.000000 0.000000 -0.000000 0.000000 14 H 0.008284 0.618960 -0.011611 0.000145 0.000006 -0.000006 15 C -0.000000 -0.011611 4.584715 0.507572 -0.010926 -0.033944 16 C 0.000000 0.000145 0.507572 5.044019 0.507748 -0.034586 17 C -0.000000 0.000006 -0.010926 0.507748 4.873960 0.547768 18 C 0.000000 -0.000006 -0.033944 -0.034586 0.547768 4.860967 19 C -0.000000 0.000076 -0.009117 -0.046903 -0.024622 0.542242 20 C -0.000003 0.003259 0.524278 -0.063573 -0.043368 -0.036088 21 H 0.000004 0.005109 -0.036392 0.006511 0.000246 0.004874 22 H 0.000000 0.000006 0.003142 0.000878 0.004574 -0.042978 23 H 0.000000 -0.000000 0.000669 0.004674 -0.042920 0.358890 24 H 0.000000 0.000000 0.003335 -0.038632 0.357218 -0.043048 25 H 0.000000 0.000008 -0.044148 0.352916 -0.046567 0.004833 26 H 0.000008 0.006401 -0.043382 -0.010590 0.000349 -0.000009 19 20 21 22 23 24 1 C 0.007407 -0.065755 -0.015036 -0.000188 0.000005 -0.000170 2 C 0.000061 -0.016331 0.005311 0.000004 -0.000000 0.000002 3 C -0.000005 0.000559 0.000209 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000012 -0.000019 -0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000017 0.000005 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000003 0.000004 0.000000 0.000000 0.000000 14 H 0.000076 0.003259 0.005109 0.000006 -0.000000 0.000000 15 C -0.009117 0.524278 -0.036392 0.003142 0.000669 0.003335 16 C -0.046903 -0.063573 0.006511 0.000878 0.004674 -0.038632 17 C -0.024622 -0.043368 0.000246 0.004574 -0.042920 0.357218 18 C 0.542242 -0.036088 0.004874 -0.042978 0.358890 -0.043048 19 C 4.872245 0.519364 -0.049253 0.357324 -0.042904 0.004612 20 C 0.519364 5.028047 0.350281 -0.038839 0.004737 0.000814 21 H -0.049253 0.350281 0.604523 -0.005584 -0.000179 0.000017 22 H 0.357324 -0.038839 -0.005584 0.597032 -0.005421 -0.000189 23 H -0.042904 0.004737 -0.000179 -0.005421 0.598275 -0.005466 24 H 0.004612 0.000814 0.000017 -0.000189 -0.005466 0.596880 25 H 0.000315 0.006322 -0.000173 0.000018 -0.000180 -0.005683 26 H -0.000154 0.006519 -0.000070 0.000003 -0.000000 -0.000010 25 26 1 C -0.011068 0.348381 2 C 0.000245 -0.058612 3 C -0.000000 -0.011611 4 C 0.000000 0.000145 5 C -0.000000 0.000006 6 C 0.000000 -0.000006 7 C -0.000000 0.000076 8 C -0.000003 0.003259 9 H 0.000004 0.005109 10 H 0.000000 0.000006 11 H 0.000000 -0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000008 14 H 0.000008 0.006401 15 C -0.044148 -0.043382 16 C 0.352916 -0.010590 17 C -0.046567 0.000349 18 C 0.004833 -0.000009 19 C 0.000315 -0.000154 20 C 0.006322 0.006519 21 H -0.000173 -0.000070 22 H 0.000018 0.000003 23 H -0.000180 -0.000000 24 H -0.005683 -0.000010 25 H 0.607699 0.008284 26 H 0.008284 0.618960 Mulliken charges: 1 1 C -0.188384 2 C -0.188384 3 C 0.181948 4 C -0.197775 5 C -0.129588 6 C -0.129382 7 C -0.130689 8 C -0.180222 9 H 0.129617 10 H 0.130219 11 H 0.129819 12 H 0.130319 13 H 0.127179 14 H 0.126939 15 C 0.181948 16 C -0.197775 17 C -0.129588 18 C -0.129382 19 C -0.130689 20 C -0.180222 21 H 0.129617 22 H 0.130219 23 H 0.129819 24 H 0.130319 25 H 0.127179 26 H 0.126939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061445 2 C -0.061445 3 C 0.181948 4 C -0.070597 5 C 0.000732 6 C 0.000437 7 C -0.000470 8 C -0.050605 15 C 0.181948 16 C -0.070597 17 C 0.000732 18 C 0.000437 19 C -0.000470 20 C -0.050605 Electronic spatial extent (au): = 4331.7792 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= -71.1252 YY= -71.3932 ZZ= -87.9075 XY= 0.5093 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6834 YY= 5.4154 ZZ= -11.0988 XY= 0.5093 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= -3088.7642 YYYY= -2253.1258 ZZZZ= -91.1940 XXXY= -1019.9819 XXXZ= 0.0000 YYYX= -1023.7983 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -886.6271 XXZZ= -646.8956 YYZZ= -472.8509 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -421.1078 N-N= 7.305127408844D+02 E-N=-2.712264326347D+03 KE= 5.353674645256D+02 Symmetry AG KE= 2.619822256874D+02 Symmetry BG KE= 6.316569137944D+00 Symmetry AU KE= 8.561979053860D+00 Symmetry BU KE= 2.585066906463D+02 B after Tr= 0.002767 0.000000 0.000003 Rot= 0.999999 -0.000000 0.001119 0.000000 Ang= 0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.34854149 B2=1.46607312 B3=1.40765145 B4=1.3933412 B5=1.39521222 B6=1.39844295 B7=1.39102833 B8=1.08598878 B9=1.08698517 B10=1.08654369 B11=1.0868558 B12=1.08777885 B13=1.08917149 B14=1.46607312 B15=1.40765145 B16=1.3933412 B17=1.39521222 B18=1.39844295 B19=1.40918872 B20=1.08598878 B21=1.08698517 B22=1.08654369 B23=1.0868558 B24=1.08777885 B25=1.08917149 A1=127.21545569 A2=118.63750577 A3=121.39848818 A4=120.07700443 A5=119.36994581 A6=120.50575225 A7=119.08924923 A8=119.96103347 A9=120.3711948 A10=119.73521575 A11=118.96603796 A12=118.72885324 A13=127.21545569 A14=118.63750577 A15=121.39848818 A16=120.07700443 A17=119.36994581 A18=117.68465722 A19=119.94659867 A20=119.53321429 A21=120.25885939 A22=120.18777982 A23=118.96603796 A24=118.72885324 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. D14=180. D15=0. D16=0. D17=0. D18=180. D19=180. D20=180. D21=180. D22=180. D23=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12 trans stilbe ne\\0,1\C,-0.096734431,0.,-0.0127956543\C,0.096734431,0.,1.3217956543\ C,1.3793995392,0.,2.0318242457\C,1.3713035475,0.,3.4394524139\C,2.5564 154943,0.,4.1721934109\C,3.7860786783,0.,3.5129926797\C,3.8147547248,0 .,2.1148437707\C,2.6310065259,0.,1.3842960126\H,2.6801088086,0.,0.2994 17869\H,4.7674144562,0.,1.5914164162\H,4.7131644814,0.,4.0796399243\H, 2.5186211514,0.,5.2583918831\H,0.4165841856,0.,3.9607716667\H,-0.77337 65731,0.,1.9769302766\C,-1.3793995392,0.,-0.7228242457\C,-1.3713035475 ,0.,-2.1304524139\C,-2.5564154943,0.,-2.8631934109\C,-3.7860786783,0., -2.2039926797\C,-3.8147547248,0.,-0.8058437707\C,-2.6310065259,0.,-0.0 752960126\H,-2.6801088086,0.,1.009582131\H,-4.7674144562,0.,-0.2824164 162\H,-4.7131644814,0.,-2.7706399243\H,-2.5186211514,0.,-3.9493918831\ H,-0.4165841856,0.,-2.6517716667\H,0.7733765731,0.,-0.6679302766\\Vers ion=ES64L-G16RevC.01\State=1-AG\HF=-540.7099785\RMSD=8.875e-09\RMSF=4. 089e-05\Dipole=0.,0.,0.\Quadrupole=4.2211293,-8.2517166,4.0305873,0.,0 .3797766,0.\PG=C02H [SGH(C14H12)]\\@ The archive entry for this job was punched. ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 10 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.8 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 15:23:11 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/515457/Gau-31625.chk" --------------------- C14H12 trans stilbene --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.096734431,0.,-0.0127956543 C,0,0.096734431,0.,1.3217956543 C,0,1.3793995392,0.,2.0318242457 C,0,1.3713035475,0.,3.4394524139 C,0,2.5564154943,0.,4.1721934109 C,0,3.7860786783,0.,3.5129926797 C,0,3.8147547248,0.,2.1148437707 C,0,2.6310065259,0.,1.3842960126 H,0,2.6801088086,0.,0.299417869 H,0,4.7674144562,0.,1.5914164162 H,0,4.7131644814,0.,4.0796399243 H,0,2.5186211514,0.,5.2583918831 H,0,0.4165841856,0.,3.9607716667 H,0,-0.7733765731,0.,1.9769302766 C,0,-1.3793995392,0.,-0.7228242457 C,0,-1.3713035475,0.,-2.1304524139 C,0,-2.5564154943,0.,-2.8631934109 C,0,-3.7860786783,0.,-2.2039926797 C,0,-3.8147547248,0.,-0.8058437707 C,0,-2.6310065259,0.,-0.0752960126 H,0,-2.6801088086,0.,1.009582131 H,0,-4.7674144562,0.,-0.2824164162 H,0,-4.7131644814,0.,-2.7706399243 H,0,-2.5186211514,0.,-3.9493918831 H,0,-0.4165841856,0.,-2.6517716667 H,0,0.7733765731,0.,-0.6679302766 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3485 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.4661 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4661 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4092 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3952 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3984 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.391 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.086 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4077 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4092 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3933 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0878 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3952 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.0869 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3984 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0865 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.391 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.087 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 127.2155 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 118.7289 calculate D2E/DX2 analytically ! ! A3 A(15,1,26) 114.0557 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 127.2155 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.7289 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 114.0557 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6375 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.6778 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.6847 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.3985 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 118.966 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.6355 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.077 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.7352 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1878 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.3699 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.3712 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.2589 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 120.5058 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 119.961 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.5332 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.9642 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 119.9466 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 119.0892 calculate D2E/DX2 analytically ! ! A25 A(1,15,16) 118.6375 calculate D2E/DX2 analytically ! ! A26 A(1,15,20) 123.6778 calculate D2E/DX2 analytically ! ! A27 A(16,15,20) 117.6847 calculate D2E/DX2 analytically ! ! A28 A(15,16,17) 121.3985 calculate D2E/DX2 analytically ! ! A29 A(15,16,25) 118.966 calculate D2E/DX2 analytically ! ! A30 A(17,16,25) 119.6355 calculate D2E/DX2 analytically ! ! A31 A(16,17,18) 120.077 calculate D2E/DX2 analytically ! ! A32 A(16,17,24) 119.7352 calculate D2E/DX2 analytically ! ! A33 A(18,17,24) 120.1878 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 119.3699 calculate D2E/DX2 analytically ! ! A35 A(17,18,23) 120.3712 calculate D2E/DX2 analytically ! ! A36 A(19,18,23) 120.2589 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 120.5058 calculate D2E/DX2 analytically ! ! A38 A(18,19,22) 119.961 calculate D2E/DX2 analytically ! ! A39 A(20,19,22) 119.5332 calculate D2E/DX2 analytically ! ! A40 A(15,20,19) 120.9642 calculate D2E/DX2 analytically ! ! A41 A(15,20,21) 119.9466 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 119.0892 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,15,20) 0.0 calculate D2E/DX2 analytically ! ! D7 D(26,1,15,16) 0.0 calculate D2E/DX2 analytically ! ! D8 D(26,1,15,20) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,15,16,25) 0.0 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D40 D(20,15,16,25) 180.0 calculate D2E/DX2 analytically ! ! D41 D(1,15,20,19) 180.0 calculate D2E/DX2 analytically ! ! D42 D(1,15,20,21) 0.0 calculate D2E/DX2 analytically ! ! D43 D(16,15,20,19) 0.0 calculate D2E/DX2 analytically ! ! D44 D(16,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,24) 180.0 calculate D2E/DX2 analytically ! ! D47 D(25,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D48 D(25,16,17,24) 0.0 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D50 D(16,17,18,23) 180.0 calculate D2E/DX2 analytically ! ! D51 D(24,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D52 D(24,17,18,23) 0.0 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,22) 180.0 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D56 D(23,18,19,22) 0.0 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,15) 0.0 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D59 D(22,19,20,15) 180.0 calculate D2E/DX2 analytically ! ! D60 D(22,19,20,21) 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 -0.096734 -0.000000 -0.012796 2 6 0 0.096734 0.000000 1.321796 3 6 0 1.379400 0.000000 2.031824 4 6 0 1.371304 0.000000 3.439452 5 6 0 2.556415 0.000000 4.172193 6 6 0 3.786079 0.000000 3.512993 7 6 0 3.814755 0.000000 2.114844 8 6 0 2.631007 0.000000 1.384296 9 1 0 2.680109 0.000000 0.299418 10 1 0 4.767414 0.000000 1.591416 11 1 0 4.713164 0.000000 4.079640 12 1 0 2.518621 0.000000 5.258392 13 1 0 0.416584 0.000000 3.960772 14 1 0 -0.773377 -0.000000 1.976930 15 6 0 -1.379400 -0.000000 -0.722824 16 6 0 -1.371304 -0.000000 -2.130452 17 6 0 -2.556415 -0.000000 -2.863193 18 6 0 -3.786079 -0.000000 -2.203993 19 6 0 -3.814755 -0.000000 -0.805844 20 6 0 -2.631007 -0.000000 -0.075296 21 1 0 -2.680109 -0.000000 1.009582 22 1 0 -4.767414 -0.000000 -0.282416 23 1 0 -4.713164 -0.000000 -2.770640 24 1 0 -2.518621 -0.000000 -3.949392 25 1 0 -0.416584 -0.000000 -2.651772 26 1 0 0.773377 0.000000 -0.667930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348541 0.000000 3 C 2.521793 1.466073 0.000000 4 C 3.751420 2.471638 1.407651 0.000000 5 C 4.955132 3.764943 2.442652 1.393341 0.000000 6 C 5.244752 4.290991 2.825945 2.415895 1.395212 7 C 4.452707 3.801658 2.436770 2.779396 2.411660 8 C 3.064708 2.535043 1.409189 2.410502 2.788895 9 H 2.794340 2.778323 2.166351 3.401880 3.874750 10 H 5.121859 4.678456 3.416519 3.866369 3.398371 11 H 6.315311 5.377465 3.912485 3.402628 2.158734 12 H 5.884344 4.621940 3.421778 2.150553 1.086856 13 H 4.006586 2.658289 2.155888 1.087779 2.150250 14 H 2.101631 1.089171 2.153476 2.595886 3.988320 15 C 1.466073 2.521793 3.898597 4.989080 6.281070 16 C 2.471638 3.751420 4.989080 6.208521 7.426326 17 C 3.764943 4.955132 6.281070 7.426326 8.696994 18 C 4.290991 5.244752 6.680143 7.645068 8.993497 19 C 3.801658 4.452707 5.918750 6.702070 8.085336 20 C 2.535043 3.064708 4.530266 5.326532 6.704514 21 H 2.778323 2.794340 4.186238 4.724215 6.117458 22 H 4.678456 5.121859 6.568031 7.178869 8.572166 23 H 5.377465 6.315311 7.757770 8.694021 10.052349 24 H 4.621940 5.884344 7.139294 8.350242 9.576855 25 H 2.658289 4.006586 5.016137 6.348193 7.443469 26 H 1.089171 2.101631 2.766937 4.150676 5.158103 6 7 8 9 10 6 C 0.000000 7 C 1.398443 0.000000 8 C 2.421888 1.391028 0.000000 9 H 3.398563 2.140839 1.085989 0.000000 10 H 2.157655 1.086985 2.146424 2.454813 0.000000 11 H 1.086544 2.160455 3.405916 4.292248 2.488815 12 H 2.157051 3.400273 3.875726 4.961603 4.301602 13 H 3.399117 3.867171 3.397336 4.304539 4.954147 14 H 4.811249 4.590204 3.455581 3.839350 5.554186 15 C 6.680143 5.918750 4.530266 4.186238 6.568031 16 C 7.645068 6.702070 5.326532 4.724215 7.178869 17 C 8.993497 8.085336 6.704514 6.117458 8.572166 18 C 9.487965 8.742140 7.352197 6.933877 9.357744 19 C 8.742140 8.169445 6.807683 6.588236 8.910695 20 C 7.352197 6.807683 5.460695 5.324317 7.583836 21 H 6.933877 6.588236 5.324317 5.407057 7.470216 22 H 9.357744 8.910695 7.583836 7.470216 9.717212 23 H 10.569824 9.828192 8.438029 8.005357 10.435943 24 H 9.769157 8.768501 7.413966 6.714103 9.153517 25 H 7.461012 6.373763 5.057435 4.277736 6.699141 26 H 5.153299 4.122355 2.768108 2.138081 4.588789 11 12 13 14 15 11 H 0.000000 12 H 2.491079 0.000000 13 H 4.298224 2.470299 0.000000 14 H 5.875672 4.648144 2.313360 0.000000 15 C 7.757770 7.139294 5.016137 2.766937 0.000000 16 C 8.694021 8.350242 6.348193 4.150676 1.407651 17 C 10.052349 9.576855 7.443469 5.158103 2.442652 18 C 10.569824 9.769157 7.461012 5.153299 2.825945 19 C 9.828192 8.768501 6.373763 4.122355 2.436770 20 C 8.438029 7.413966 5.057435 2.768108 1.409189 21 H 8.005357 6.714103 4.277736 2.138081 2.166351 22 H 10.435943 9.153517 6.699141 4.588789 3.416519 23 H 11.652554 10.805743 8.463228 6.169388 3.912485 24 H 10.805743 10.495575 8.437187 6.177959 3.421778 25 H 8.463228 8.437187 6.664825 4.642433 2.155888 26 H 6.169388 6.177959 4.642433 3.063941 2.153476 16 17 18 19 20 16 C 0.000000 17 C 1.393341 0.000000 18 C 2.415895 1.395212 0.000000 19 C 2.779396 2.411660 1.398443 0.000000 20 C 2.410502 2.788895 2.421888 1.391028 0.000000 21 H 3.401880 3.874750 3.398563 2.140839 1.085989 22 H 3.866369 3.398371 2.157655 1.086985 2.146424 23 H 3.402628 2.158734 1.086544 2.160455 3.405916 24 H 2.150553 1.086856 2.157051 3.400273 3.875726 25 H 1.087779 2.150250 3.399117 3.867171 3.397336 26 H 2.595886 3.988320 4.811249 4.590204 3.455581 21 22 23 24 25 21 H 0.000000 22 H 2.454813 0.000000 23 H 4.292248 2.488815 0.000000 24 H 4.961603 4.301602 2.491079 0.000000 25 H 4.304539 4.954147 4.298224 2.470299 0.000000 26 H 3.839350 5.554186 5.875672 4.648144 2.313360 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100571 0.666728 0.000000 2 6 0 -0.100571 -0.666728 0.000000 3 6 0 -1.387298 -1.369368 -0.000000 4 6 0 -1.387298 -2.777019 -0.000000 5 6 0 -2.576605 -3.502932 -0.000000 6 6 0 -3.802456 -2.836670 -0.000000 7 6 0 -3.823091 -1.438379 -0.000000 8 6 0 -2.635160 -0.714652 -0.000000 9 1 0 -2.678022 0.370491 -0.000000 10 1 0 -4.772724 -0.909482 -0.000000 11 1 0 -4.732786 -3.397976 -0.000000 12 1 0 -2.545058 -4.589330 -0.000000 13 1 0 -0.435593 -3.303821 -0.000000 14 1 0 0.765758 -1.326856 -0.000000 15 6 0 1.387298 1.369368 -0.000000 16 6 0 1.387298 2.777019 -0.000000 17 6 0 2.576605 3.502932 -0.000000 18 6 0 3.802456 2.836670 -0.000000 19 6 0 3.823091 1.438379 -0.000000 20 6 0 2.635160 0.714652 -0.000000 21 1 0 2.678022 -0.370491 -0.000000 22 1 0 4.772724 0.909482 -0.000000 23 1 0 4.732786 3.397976 -0.000000 24 1 0 2.545058 4.589330 -0.000000 25 1 0 0.435593 3.303821 -0.000000 26 1 0 -0.765758 1.326856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7152799 0.2613229 0.2383807 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.5127408844 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 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= 234 RedAO= T EigKep= 4.50D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 Initial guess from the checkpoint file: "/scratch/webmo-13362/515457/Gau-31625.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 (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=479721113. 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) = -540.709978482 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 234 NOA= 48 NOB= 48 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.11716531D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=479732100. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 2.13D-14 2.38D-09 XBig12= 3.54D+02 1.47D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.13D-14 2.38D-09 XBig12= 6.24D+01 1.98D+00. 42 vectors produced by pass 2 Test12= 2.13D-14 2.38D-09 XBig12= 4.40D+00 3.37D-01. 42 vectors produced by pass 3 Test12= 2.13D-14 2.38D-09 XBig12= 1.20D-01 4.94D-02. 42 vectors produced by pass 4 Test12= 2.13D-14 2.38D-09 XBig12= 1.20D-03 5.32D-03. 39 vectors produced by pass 5 Test12= 2.13D-14 2.38D-09 XBig12= 6.34D-06 3.66D-04. 17 vectors produced by pass 6 Test12= 2.13D-14 2.38D-09 XBig12= 2.04D-08 1.71D-05. 6 vectors produced by pass 7 Test12= 2.13D-14 2.38D-09 XBig12= 4.98D-11 9.80D-07. 3 vectors produced by pass 8 Test12= 2.13D-14 2.38D-09 XBig12= 1.16D-13 4.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 275 with 42 vectors. Isotropic polarizability for W= 0.000000 164.94 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 (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) Virtual (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19876 -10.19876 -10.19199 -10.19120 -10.18991 Alpha occ. eigenvalues -- -10.18991 -10.18947 -10.18947 -10.18892 -10.18892 Alpha occ. eigenvalues -- -10.18869 -10.18869 -10.18855 -10.18855 -0.85834 Alpha occ. eigenvalues -- -0.85211 -0.79659 -0.75705 -0.74348 -0.74327 Alpha occ. eigenvalues -- -0.70747 -0.63418 -0.60566 -0.60440 -0.58672 Alpha occ. eigenvalues -- -0.55100 -0.51308 -0.51222 -0.46967 -0.46199 Alpha occ. eigenvalues -- -0.45396 -0.43633 -0.42699 -0.41876 -0.41496 Alpha occ. eigenvalues -- -0.41007 -0.37613 -0.37282 -0.36555 -0.35356 Alpha occ. eigenvalues -- -0.34205 -0.33929 -0.33223 -0.30739 -0.26137 Alpha occ. eigenvalues -- -0.24963 -0.24950 -0.20234 Alpha virt. eigenvalues -- -0.04985 0.00133 0.00195 0.01784 0.07742 Alpha virt. eigenvalues -- 0.09413 0.09526 0.09817 0.13333 0.14421 Alpha virt. eigenvalues -- 0.15773 0.16261 0.16754 0.16948 0.18460 Alpha virt. eigenvalues -- 0.18498 0.18546 0.22269 0.22985 0.26218 Alpha virt. eigenvalues -- 0.28173 0.28486 0.30218 0.30604 0.33370 Alpha virt. eigenvalues -- 0.33507 0.35196 0.37112 0.39806 0.45365 Alpha virt. eigenvalues -- 0.46674 0.49941 0.50972 0.52623 0.54788 Alpha virt. eigenvalues -- 0.54978 0.55366 0.55967 0.56242 0.57057 Alpha virt. eigenvalues -- 0.57077 0.58350 0.58864 0.59428 0.59921 Alpha virt. eigenvalues -- 0.60098 0.60316 0.60441 0.60709 0.61761 Alpha virt. eigenvalues -- 0.61819 0.62772 0.62791 0.63797 0.64590 Alpha virt. eigenvalues -- 0.66609 0.66713 0.67995 0.72728 0.74947 Alpha virt. eigenvalues -- 0.77059 0.78911 0.81514 0.82118 0.83405 Alpha virt. eigenvalues -- 0.83834 0.83981 0.84104 0.85194 0.85842 Alpha virt. eigenvalues -- 0.89586 0.90400 0.91486 0.92601 0.93286 Alpha virt. eigenvalues -- 0.93751 0.94796 0.96215 0.97502 1.00900 Alpha virt. eigenvalues -- 1.01593 1.04365 1.05651 1.06263 1.10256 Alpha virt. eigenvalues -- 1.11296 1.15119 1.15136 1.18142 1.19102 Alpha virt. eigenvalues -- 1.20268 1.21557 1.25095 1.25790 1.29906 Alpha virt. eigenvalues -- 1.31713 1.33614 1.34316 1.42587 1.43042 Alpha virt. eigenvalues -- 1.43771 1.45587 1.46295 1.46554 1.47619 Alpha virt. eigenvalues -- 1.48410 1.49362 1.49433 1.51395 1.51468 Alpha virt. eigenvalues -- 1.51721 1.58343 1.65338 1.73595 1.77748 Alpha virt. eigenvalues -- 1.81434 1.81479 1.82027 1.82665 1.85436 Alpha virt. eigenvalues -- 1.89858 1.89934 1.90985 1.93137 1.96569 Alpha virt. eigenvalues -- 1.97758 1.97955 1.98111 2.03311 2.05181 Alpha virt. eigenvalues -- 2.05299 2.11903 2.12192 2.12655 2.14413 Alpha virt. eigenvalues -- 2.15431 2.16208 2.16631 2.22045 2.23344 Alpha virt. eigenvalues -- 2.23516 2.25652 2.29630 2.31125 2.31338 Alpha virt. eigenvalues -- 2.31366 2.31955 2.43523 2.43818 2.52132 Alpha virt. eigenvalues -- 2.53124 2.53898 2.59088 2.59550 2.61518 Alpha virt. eigenvalues -- 2.65124 2.67248 2.68962 2.71693 2.73826 Alpha virt. eigenvalues -- 2.74861 2.75849 2.76077 2.77065 2.81004 Alpha virt. eigenvalues -- 2.89994 2.97321 2.98495 3.18718 3.19514 Alpha virt. eigenvalues -- 3.41075 3.44116 4.07525 4.08816 4.09948 Alpha virt. eigenvalues -- 4.11088 4.11844 4.12212 4.18904 4.24489 Alpha virt. eigenvalues -- 4.32968 4.33224 4.39095 4.46509 4.69245 Alpha virt. eigenvalues -- 4.74355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114223 0.525286 -0.004532 0.007788 -0.000316 0.000024 2 C 0.525286 5.114223 0.384749 -0.039974 0.006437 0.000442 3 C -0.004532 0.384749 4.584715 0.507572 -0.010926 -0.033944 4 C 0.007788 -0.039974 0.507572 5.044018 0.507748 -0.034586 5 C -0.000316 0.006437 -0.010926 0.507748 4.873960 0.547768 6 C 0.000024 0.000442 -0.033944 -0.034586 0.547768 4.860968 7 C 0.000061 0.007407 -0.009117 -0.046903 -0.024622 0.542242 8 C -0.016331 -0.065755 0.524278 -0.063573 -0.043368 -0.036088 9 H 0.005311 -0.015036 -0.036392 0.006511 0.000246 0.004874 10 H 0.000004 -0.000188 0.003142 0.000878 0.004574 -0.042978 11 H -0.000000 0.000005 0.000669 0.004674 -0.042920 0.358890 12 H 0.000002 -0.000170 0.003335 -0.038632 0.357218 -0.043048 13 H 0.000245 -0.011068 -0.044148 0.352916 -0.046567 0.004833 14 H -0.058612 0.348381 -0.043382 -0.010590 0.000349 -0.000009 15 C 0.384749 -0.004532 0.003093 -0.000211 0.000001 0.000000 16 C -0.039974 0.007788 -0.000211 0.000000 0.000000 -0.000000 17 C 0.006437 -0.000316 0.000001 0.000000 0.000000 -0.000000 18 C 0.000442 0.000024 0.000000 -0.000000 -0.000000 0.000000 19 C 0.007407 0.000061 -0.000005 0.000000 0.000000 -0.000000 20 C -0.065755 -0.016331 0.000559 0.000012 -0.000000 0.000000 21 H -0.015036 0.005311 0.000209 -0.000019 -0.000000 0.000000 22 H -0.000188 0.000004 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000005 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000170 0.000002 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.011068 0.000245 -0.000000 0.000000 -0.000000 0.000000 26 H 0.348381 -0.058612 -0.011611 0.000145 0.000006 -0.000006 7 8 9 10 11 12 1 C 0.000061 -0.016331 0.005311 0.000004 -0.000000 0.000002 2 C 0.007407 -0.065755 -0.015036 -0.000188 0.000005 -0.000170 3 C -0.009117 0.524278 -0.036392 0.003142 0.000669 0.003335 4 C -0.046903 -0.063573 0.006511 0.000878 0.004674 -0.038632 5 C -0.024622 -0.043368 0.000246 0.004574 -0.042920 0.357218 6 C 0.542242 -0.036088 0.004874 -0.042978 0.358890 -0.043048 7 C 4.872246 0.519364 -0.049253 0.357324 -0.042904 0.004612 8 C 0.519364 5.028046 0.350281 -0.038839 0.004737 0.000814 9 H -0.049253 0.350281 0.604523 -0.005584 -0.000179 0.000017 10 H 0.357324 -0.038839 -0.005584 0.597032 -0.005421 -0.000189 11 H -0.042904 0.004737 -0.000179 -0.005421 0.598275 -0.005466 12 H 0.004612 0.000814 0.000017 -0.000189 -0.005466 0.596880 13 H 0.000315 0.006322 -0.000173 0.000018 -0.000180 -0.005683 14 H -0.000154 0.006519 -0.000070 0.000003 -0.000000 -0.000010 15 C -0.000005 0.000559 0.000209 0.000000 -0.000000 -0.000000 16 C 0.000000 0.000012 -0.000019 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000017 0.000005 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000003 0.000004 0.000000 0.000000 0.000000 26 H 0.000076 0.003259 0.005109 0.000006 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000245 -0.058612 0.384749 -0.039974 0.006437 0.000442 2 C -0.011068 0.348381 -0.004532 0.007788 -0.000316 0.000024 3 C -0.044148 -0.043382 0.003093 -0.000211 0.000001 0.000000 4 C 0.352916 -0.010590 -0.000211 0.000000 0.000000 -0.000000 5 C -0.046567 0.000349 0.000001 0.000000 0.000000 -0.000000 6 C 0.004833 -0.000009 0.000000 -0.000000 -0.000000 0.000000 7 C 0.000315 -0.000154 -0.000005 0.000000 0.000000 -0.000000 8 C 0.006322 0.006519 0.000559 0.000012 -0.000000 0.000000 9 H -0.000173 -0.000070 0.000209 -0.000019 -0.000000 0.000000 10 H 0.000018 0.000003 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000180 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.005683 -0.000010 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.607699 0.008284 -0.000000 0.000000 -0.000000 0.000000 14 H 0.008284 0.618960 -0.011611 0.000145 0.000006 -0.000006 15 C -0.000000 -0.011611 4.584715 0.507572 -0.010926 -0.033944 16 C 0.000000 0.000145 0.507572 5.044018 0.507748 -0.034586 17 C -0.000000 0.000006 -0.010926 0.507748 4.873960 0.547768 18 C 0.000000 -0.000006 -0.033944 -0.034586 0.547768 4.860968 19 C -0.000000 0.000076 -0.009117 -0.046903 -0.024622 0.542242 20 C -0.000003 0.003259 0.524278 -0.063573 -0.043368 -0.036088 21 H 0.000004 0.005109 -0.036392 0.006511 0.000246 0.004874 22 H 0.000000 0.000006 0.003142 0.000878 0.004574 -0.042978 23 H 0.000000 -0.000000 0.000669 0.004674 -0.042920 0.358890 24 H 0.000000 0.000000 0.003335 -0.038632 0.357218 -0.043048 25 H 0.000000 0.000008 -0.044148 0.352916 -0.046567 0.004833 26 H 0.000008 0.006401 -0.043382 -0.010590 0.000349 -0.000009 19 20 21 22 23 24 1 C 0.007407 -0.065755 -0.015036 -0.000188 0.000005 -0.000170 2 C 0.000061 -0.016331 0.005311 0.000004 -0.000000 0.000002 3 C -0.000005 0.000559 0.000209 0.000000 -0.000000 -0.000000 4 C 0.000000 0.000012 -0.000019 -0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000017 0.000005 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000003 0.000004 0.000000 0.000000 0.000000 14 H 0.000076 0.003259 0.005109 0.000006 -0.000000 0.000000 15 C -0.009117 0.524278 -0.036392 0.003142 0.000669 0.003335 16 C -0.046903 -0.063573 0.006511 0.000878 0.004674 -0.038632 17 C -0.024622 -0.043368 0.000246 0.004574 -0.042920 0.357218 18 C 0.542242 -0.036088 0.004874 -0.042978 0.358890 -0.043048 19 C 4.872246 0.519364 -0.049253 0.357324 -0.042904 0.004612 20 C 0.519364 5.028046 0.350281 -0.038839 0.004737 0.000814 21 H -0.049253 0.350281 0.604523 -0.005584 -0.000179 0.000017 22 H 0.357324 -0.038839 -0.005584 0.597032 -0.005421 -0.000189 23 H -0.042904 0.004737 -0.000179 -0.005421 0.598275 -0.005466 24 H 0.004612 0.000814 0.000017 -0.000189 -0.005466 0.596880 25 H 0.000315 0.006322 -0.000173 0.000018 -0.000180 -0.005683 26 H -0.000154 0.006519 -0.000070 0.000003 -0.000000 -0.000010 25 26 1 C -0.011068 0.348381 2 C 0.000245 -0.058612 3 C -0.000000 -0.011611 4 C 0.000000 0.000145 5 C -0.000000 0.000006 6 C 0.000000 -0.000006 7 C -0.000000 0.000076 8 C -0.000003 0.003259 9 H 0.000004 0.005109 10 H 0.000000 0.000006 11 H 0.000000 -0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000008 14 H 0.000008 0.006401 15 C -0.044148 -0.043382 16 C 0.352916 -0.010590 17 C -0.046567 0.000349 18 C 0.004833 -0.000009 19 C 0.000315 -0.000154 20 C 0.006322 0.006519 21 H -0.000173 -0.000070 22 H 0.000018 0.000003 23 H -0.000180 -0.000000 24 H -0.005683 -0.000010 25 H 0.607699 0.008284 26 H 0.008284 0.618960 Mulliken charges: 1 1 C -0.188384 2 C -0.188384 3 C 0.181947 4 C -0.197774 5 C -0.129588 6 C -0.129383 7 C -0.130690 8 C -0.180221 9 H 0.129617 10 H 0.130220 11 H 0.129819 12 H 0.130320 13 H 0.127178 14 H 0.126939 15 C 0.181947 16 C -0.197774 17 C -0.129588 18 C -0.129383 19 C -0.130690 20 C -0.180221 21 H 0.129617 22 H 0.130220 23 H 0.129819 24 H 0.130320 25 H 0.127178 26 H 0.126939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061445 2 C -0.061445 3 C 0.181947 4 C -0.070596 5 C 0.000732 6 C 0.000437 7 C -0.000470 8 C -0.050605 15 C 0.181947 16 C -0.070596 17 C 0.000732 18 C 0.000437 19 C -0.000470 20 C -0.050605 APT charges: 1 1 C 0.021111 2 C 0.021111 3 C 0.130353 4 C -0.090418 5 C 0.027708 6 C -0.079272 7 C -0.003916 8 C -0.093152 9 H 0.030306 10 H 0.007357 11 H 0.010691 12 H 0.005880 13 H 0.023494 14 H 0.009858 15 C 0.130353 16 C -0.090418 17 C 0.027708 18 C -0.079272 19 C -0.003916 20 C -0.093152 21 H 0.030306 22 H 0.007357 23 H 0.010691 24 H 0.005880 25 H 0.023494 26 H 0.009858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030969 2 C 0.030969 3 C 0.130353 4 C -0.066924 5 C 0.033588 6 C -0.068581 7 C 0.003440 8 C -0.062845 15 C 0.130353 16 C -0.066924 17 C 0.033588 18 C -0.068581 19 C 0.003440 20 C -0.062845 Electronic spatial extent (au): = 4331.7792 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= -71.1253 YY= -71.3932 ZZ= -87.9075 XY= 0.5093 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6834 YY= 5.4154 ZZ= -11.0988 XY= 0.5093 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= -3088.7655 YYYY= -2253.1258 ZZZZ= -91.1940 XXXY= -1019.9826 XXXZ= 0.0000 YYYX= -1023.7985 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -886.6275 XXZZ= -646.8956 YYZZ= -472.8509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -421.1078 N-N= 7.305127408844D+02 E-N=-2.712264323605D+03 KE= 5.353674641352D+02 Symmetry AG KE= 2.619822255307D+02 Symmetry BG KE= 6.316569160511D+00 Symmetry AU KE= 8.561978937016D+00 Symmetry BU KE= 2.585066905069D+02 Exact polarizability: 234.544 76.928 214.245 -0.000 -0.000 46.040 Approx polarizability: 346.714 86.321 350.757 -0.000 0.000 71.676 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 --- -5.2696 -3.3665 -1.7584 -0.0008 -0.0007 -0.0003 Low frequencies --- 5.5905 58.6229 68.2935 Diagonal vibrational polarizability: 2.4968189 2.1548925 9.8836265 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 AU AU BG Frequencies -- 5.5905 58.6229 68.2916 Red. masses -- 3.5673 4.8342 2.8309 Frc consts -- 0.0001 0.0098 0.0078 IR Inten -- 0.0001 0.3547 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 0.24 -0.00 0.00 0.19 2 6 0.00 -0.00 0.01 -0.00 0.00 0.24 -0.00 0.00 -0.19 3 6 0.00 -0.00 0.01 0.00 0.00 0.15 -0.00 0.00 -0.12 4 6 -0.00 -0.00 -0.16 0.00 0.00 0.08 0.00 0.00 -0.06 5 6 -0.00 -0.00 -0.18 0.00 0.00 -0.11 0.00 -0.00 0.07 6 6 -0.00 0.00 -0.02 0.00 0.00 -0.23 0.00 -0.00 0.10 7 6 0.00 0.00 0.16 0.00 0.00 -0.14 -0.00 -0.00 -0.01 8 6 0.00 -0.00 0.18 -0.00 0.00 0.05 -0.00 -0.00 -0.12 9 1 0.00 -0.00 0.34 -0.00 0.00 0.10 -0.00 -0.00 -0.24 10 1 0.00 0.00 0.30 -0.00 -0.00 -0.23 -0.00 -0.00 -0.01 11 1 -0.00 0.00 -0.03 0.00 -0.00 -0.39 0.00 -0.00 0.19 12 1 -0.00 -0.00 -0.32 0.00 0.00 -0.18 0.00 -0.00 0.14 13 1 -0.00 -0.00 -0.29 0.00 0.00 0.15 0.00 0.00 -0.07 14 1 0.00 -0.00 -0.01 -0.00 0.00 0.24 -0.00 0.00 -0.55 15 6 -0.00 0.00 0.01 -0.00 -0.00 0.15 -0.00 0.00 0.12 16 6 0.00 0.00 -0.16 -0.00 -0.00 0.08 0.00 0.00 0.06 17 6 0.00 0.00 -0.18 -0.00 -0.00 -0.11 0.00 -0.00 -0.07 18 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.23 0.00 -0.00 -0.10 19 6 -0.00 0.00 0.16 -0.00 -0.00 -0.14 -0.00 -0.00 0.01 20 6 -0.00 0.00 0.18 -0.00 -0.00 0.05 -0.00 -0.00 0.12 21 1 -0.00 0.00 0.34 -0.00 -0.00 0.10 -0.00 -0.00 0.24 22 1 -0.00 -0.00 0.30 -0.00 -0.00 -0.23 -0.00 -0.00 0.01 23 1 0.00 -0.00 -0.03 -0.00 -0.00 -0.39 0.00 -0.00 -0.19 24 1 0.00 0.00 -0.32 -0.00 -0.00 -0.18 0.00 -0.00 -0.14 25 1 0.00 0.00 -0.29 -0.00 -0.00 0.15 0.00 0.00 0.07 26 1 -0.00 -0.00 -0.01 0.00 -0.00 0.24 -0.00 0.00 0.55 4 5 6 BU AG BG Frequencies -- 81.1470 206.1685 222.3765 Red. masses -- 4.3816 5.4810 2.3838 Frc consts -- 0.0170 0.1373 0.0695 IR Inten -- 0.2410 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 -0.00 -0.10 0.01 -0.00 -0.00 -0.00 -0.12 2 6 -0.11 0.17 0.00 0.10 -0.01 0.00 -0.00 -0.00 0.12 3 6 -0.06 0.09 0.00 0.16 -0.05 -0.00 -0.00 0.00 -0.09 4 6 0.08 0.09 0.00 0.11 -0.04 -0.00 0.00 0.00 -0.12 5 6 0.15 -0.03 -0.00 0.05 0.06 0.00 0.00 0.00 -0.01 6 6 0.09 -0.14 -0.00 0.10 0.15 0.00 0.00 -0.00 0.12 7 6 -0.05 -0.14 0.00 0.18 0.15 0.00 -0.00 -0.00 0.02 8 6 -0.12 -0.02 0.00 0.23 0.05 -0.00 -0.00 0.00 -0.11 9 1 -0.21 -0.03 0.00 0.31 0.05 -0.00 -0.00 -0.00 -0.10 10 1 -0.10 -0.24 0.00 0.22 0.22 0.00 -0.00 -0.00 0.08 11 1 0.14 -0.23 -0.00 0.07 0.22 0.00 0.00 -0.00 0.27 12 1 0.26 -0.02 -0.00 -0.04 0.06 0.00 0.00 0.00 0.02 13 1 0.13 0.18 0.00 0.08 -0.09 -0.00 0.00 0.00 -0.15 14 1 -0.09 0.20 0.00 0.16 0.08 0.00 -0.00 0.00 0.57 15 6 -0.06 0.09 -0.00 -0.16 0.05 0.00 -0.00 0.00 0.09 16 6 0.08 0.09 -0.00 -0.11 0.04 0.00 0.00 0.00 0.12 17 6 0.15 -0.03 0.00 -0.05 -0.06 0.00 0.00 0.00 0.01 18 6 0.09 -0.14 0.00 -0.10 -0.15 -0.00 0.00 -0.00 -0.12 19 6 -0.05 -0.14 -0.00 -0.18 -0.15 0.00 0.00 -0.00 -0.02 20 6 -0.12 -0.02 -0.00 -0.23 -0.05 0.00 -0.00 0.00 0.11 21 1 -0.21 -0.03 -0.00 -0.31 -0.05 0.00 -0.00 -0.00 0.10 22 1 -0.10 -0.24 -0.00 -0.22 -0.22 -0.00 -0.00 -0.00 -0.08 23 1 0.14 -0.23 0.00 -0.07 -0.22 -0.00 0.00 -0.00 -0.27 24 1 0.26 -0.02 0.00 0.04 -0.06 0.00 0.00 0.00 -0.02 25 1 0.13 0.18 -0.00 -0.08 0.09 0.00 0.00 0.00 0.15 26 1 -0.09 0.20 -0.00 -0.16 -0.08 -0.00 -0.00 0.00 -0.57 7 8 9 AU AG AU Frequencies -- 287.6654 287.8842 412.7381 Red. masses -- 4.2210 4.9960 2.9731 Frc consts -- 0.2058 0.2440 0.2984 IR Inten -- 0.0263 0.0000 0.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.25 0.04 -0.03 -0.00 0.00 -0.00 -0.02 2 6 -0.00 0.00 0.25 -0.04 0.03 -0.00 -0.00 0.00 -0.02 3 6 -0.00 0.00 -0.02 -0.05 0.18 0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.16 0.09 0.21 0.00 0.00 -0.00 0.16 5 6 0.00 0.00 -0.06 0.19 0.10 0.00 -0.00 -0.00 -0.14 6 6 0.00 0.00 0.16 0.14 0.02 -0.00 -0.00 0.00 -0.01 7 6 -0.00 0.00 -0.02 -0.00 0.02 0.00 0.00 0.00 0.16 8 6 -0.00 0.00 -0.17 -0.08 0.15 0.00 0.00 -0.00 -0.14 9 1 -0.00 0.00 -0.28 -0.14 0.14 0.00 0.00 -0.00 -0.33 10 1 -0.00 -0.00 -0.01 -0.06 -0.09 0.00 0.00 0.00 0.31 11 1 0.00 -0.00 0.37 0.19 -0.06 -0.00 -0.00 0.00 -0.05 12 1 0.00 0.00 -0.08 0.27 0.10 0.00 -0.00 0.00 -0.31 13 1 0.00 0.00 -0.23 0.16 0.33 0.00 -0.00 -0.00 0.33 14 1 -0.00 -0.00 0.29 -0.09 -0.04 -0.00 -0.00 0.00 0.01 15 6 0.00 -0.00 -0.02 0.05 -0.18 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.16 -0.09 -0.21 0.00 0.00 0.00 0.16 17 6 -0.00 -0.00 -0.06 -0.19 -0.10 0.00 0.00 0.00 -0.14 18 6 -0.00 -0.00 0.16 -0.14 -0.02 -0.00 0.00 -0.00 -0.01 19 6 0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.00 -0.00 0.16 20 6 0.00 -0.00 -0.17 0.08 -0.15 0.00 -0.00 0.00 -0.14 21 1 0.00 -0.00 -0.28 0.14 -0.14 0.00 -0.00 0.00 -0.33 22 1 0.00 0.00 -0.01 0.06 0.09 0.00 -0.00 -0.00 0.31 23 1 -0.00 0.00 0.37 -0.19 0.06 -0.00 0.00 -0.00 -0.05 24 1 -0.00 -0.00 -0.08 -0.27 -0.10 0.00 0.00 0.00 -0.31 25 1 -0.00 -0.00 -0.23 -0.16 -0.33 0.00 0.00 0.00 0.33 26 1 0.00 0.00 0.29 0.09 0.04 -0.00 0.00 -0.00 0.01 10 11 12 BG BU BG Frequencies -- 413.8476 473.4490 477.7057 Red. masses -- 2.9546 4.3001 2.9144 Frc consts -- 0.2981 0.5679 0.3919 IR Inten -- 0.0000 2.0296 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.17 0.24 0.00 -0.00 0.00 -0.03 2 6 0.00 -0.00 0.00 -0.17 0.24 -0.00 -0.00 0.00 0.03 3 6 -0.00 0.00 -0.01 0.04 -0.11 -0.00 0.00 -0.00 0.21 4 6 0.00 0.00 -0.15 0.04 -0.14 0.00 0.00 -0.00 -0.03 5 6 0.00 0.00 0.15 -0.05 -0.03 0.00 -0.00 -0.00 -0.09 6 6 0.00 -0.00 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.14 7 6 -0.00 -0.00 -0.15 0.05 0.04 0.00 0.00 0.00 -0.10 8 6 -0.00 0.00 0.15 0.09 -0.08 0.00 0.00 -0.00 -0.01 9 1 -0.00 0.00 0.35 0.21 -0.08 0.00 0.00 -0.00 -0.24 10 1 -0.00 -0.00 -0.29 0.09 0.11 0.00 0.00 0.00 -0.32 11 1 0.00 -0.00 0.01 -0.04 0.09 -0.00 -0.00 0.00 0.23 12 1 0.00 0.00 0.33 -0.15 -0.04 0.00 -0.00 -0.00 -0.28 13 1 0.00 0.00 -0.31 0.01 -0.20 0.00 0.00 -0.00 -0.23 14 1 -0.00 -0.00 0.03 -0.01 0.45 0.00 -0.00 0.00 -0.26 15 6 -0.00 0.00 0.01 0.04 -0.11 0.00 0.00 -0.00 -0.21 16 6 -0.00 0.00 0.15 0.04 -0.14 -0.00 0.00 -0.00 0.03 17 6 0.00 0.00 -0.15 -0.05 -0.03 -0.00 -0.00 -0.00 0.09 18 6 0.00 -0.00 0.00 -0.01 0.05 0.00 -0.00 0.00 -0.14 19 6 -0.00 -0.00 0.15 0.05 0.04 -0.00 0.00 0.00 0.10 20 6 -0.00 0.00 -0.15 0.09 -0.08 -0.00 0.00 -0.00 0.01 21 1 -0.00 0.00 -0.35 0.21 -0.08 -0.00 0.00 -0.00 0.24 22 1 -0.00 -0.00 0.29 0.09 0.11 -0.00 0.00 0.00 0.32 23 1 0.00 -0.00 -0.01 -0.04 0.09 0.00 -0.00 0.00 -0.23 24 1 0.00 0.00 -0.33 -0.15 -0.04 -0.00 -0.00 -0.00 0.28 25 1 0.00 0.00 0.31 0.01 -0.20 -0.00 0.00 -0.00 0.23 26 1 -0.00 -0.00 -0.03 -0.01 0.45 -0.00 -0.00 0.00 0.26 13 14 15 AU BU AG Frequencies -- 544.0485 551.6069 633.0308 Red. masses -- 3.2255 6.8424 6.4007 Frc consts -- 0.5625 1.2266 1.5112 IR Inten -- 10.1795 20.4848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.12 0.23 0.17 -0.00 -0.03 -0.00 -0.00 2 6 -0.00 -0.00 -0.12 0.23 0.17 0.00 0.03 0.00 -0.00 3 6 -0.00 -0.00 0.20 0.18 0.10 0.00 0.07 -0.07 0.00 4 6 -0.00 -0.00 0.04 -0.08 0.08 -0.00 0.21 -0.02 0.00 5 6 0.00 -0.00 -0.11 -0.13 0.06 0.00 0.06 0.25 -0.00 6 6 0.00 0.00 0.14 -0.22 -0.13 -0.00 -0.07 0.07 0.00 7 6 0.00 0.00 -0.10 -0.01 -0.14 0.00 -0.24 0.04 -0.00 8 6 -0.00 0.00 0.03 0.04 -0.14 -0.00 -0.06 -0.22 0.00 9 1 0.00 0.00 -0.21 -0.12 -0.14 -0.00 0.04 -0.21 0.00 10 1 -0.00 -0.00 -0.37 0.07 0.02 -0.00 -0.18 0.16 -0.00 11 1 0.00 0.00 0.18 -0.22 -0.13 0.00 0.09 -0.19 0.00 12 1 0.00 -0.00 -0.37 0.04 0.06 0.00 -0.03 0.25 -0.00 13 1 0.00 0.00 -0.18 -0.18 -0.10 -0.00 0.15 -0.13 0.00 14 1 0.00 -0.00 -0.14 0.23 0.17 -0.00 0.06 0.05 -0.00 15 6 -0.00 -0.00 0.20 0.18 0.10 -0.00 -0.07 0.07 -0.00 16 6 0.00 -0.00 0.04 -0.08 0.08 0.00 -0.21 0.02 0.00 17 6 -0.00 0.00 -0.11 -0.13 0.06 -0.00 -0.06 -0.25 -0.00 18 6 -0.00 0.00 0.14 -0.22 -0.13 0.00 0.07 -0.07 0.00 19 6 0.00 0.00 -0.10 -0.01 -0.14 -0.00 0.24 -0.04 -0.00 20 6 0.00 -0.00 0.03 0.04 -0.14 0.00 0.06 0.22 0.00 21 1 0.00 -0.00 -0.21 -0.12 -0.14 0.00 -0.04 0.21 0.00 22 1 -0.00 0.00 -0.37 0.07 0.02 -0.00 0.18 -0.16 -0.00 23 1 -0.00 0.00 0.18 -0.22 -0.13 -0.00 -0.09 0.19 0.00 24 1 -0.00 0.00 -0.37 0.04 0.06 -0.00 0.03 -0.25 -0.00 25 1 0.00 -0.00 -0.18 -0.18 -0.10 0.00 -0.15 0.13 -0.00 26 1 -0.00 0.00 -0.14 0.23 0.17 -0.00 -0.06 -0.05 -0.00 16 17 18 BU AG BG Frequencies -- 636.6227 654.8577 700.7373 Red. masses -- 6.4123 5.9063 2.2489 Frc consts -- 1.5312 1.4923 0.6506 IR Inten -- 0.0153 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.00 -0.18 0.00 -0.00 0.00 -0.00 -0.04 2 6 -0.03 0.05 0.00 0.18 -0.00 -0.00 0.00 -0.00 0.04 3 6 -0.04 0.08 0.00 0.17 0.13 0.00 -0.00 -0.00 0.09 4 6 -0.22 0.03 -0.00 -0.08 0.20 -0.00 0.00 -0.00 -0.08 5 6 -0.07 -0.24 0.00 -0.06 0.13 0.00 0.00 -0.00 0.12 6 6 0.04 -0.09 -0.00 -0.17 -0.13 -0.00 0.00 0.00 -0.08 7 6 0.25 -0.05 0.00 0.09 -0.13 0.00 -0.00 0.00 0.12 8 6 0.08 0.20 -0.00 0.08 -0.06 -0.00 -0.00 0.00 -0.07 9 1 -0.04 0.19 -0.00 -0.16 -0.07 -0.00 -0.00 0.00 -0.38 10 1 0.20 -0.14 0.00 0.17 0.02 -0.00 -0.00 -0.00 -0.06 11 1 -0.12 0.18 0.00 -0.17 -0.12 -0.00 0.00 0.00 -0.40 12 1 0.04 -0.24 0.00 0.20 0.14 -0.00 -0.00 -0.00 -0.04 13 1 -0.17 0.12 -0.00 -0.15 0.07 -0.00 0.00 0.00 -0.36 14 1 -0.01 0.07 -0.00 0.26 0.12 0.00 -0.00 -0.00 -0.07 15 6 -0.04 0.08 -0.00 -0.17 -0.13 0.00 -0.00 -0.00 -0.09 16 6 -0.22 0.03 0.00 0.08 -0.20 -0.00 0.00 -0.00 0.08 17 6 -0.07 -0.24 -0.00 0.06 -0.13 0.00 0.00 -0.00 -0.12 18 6 0.04 -0.09 0.00 0.17 0.13 -0.00 0.00 0.00 0.08 19 6 0.25 -0.05 -0.00 -0.09 0.13 0.00 -0.00 0.00 -0.12 20 6 0.08 0.20 0.00 -0.08 0.06 -0.00 -0.00 0.00 0.07 21 1 -0.04 0.19 0.00 0.16 0.07 -0.00 -0.00 0.00 0.38 22 1 0.20 -0.14 0.00 -0.17 -0.02 -0.00 -0.00 -0.00 0.06 23 1 -0.12 0.18 -0.00 0.17 0.12 0.00 0.00 0.00 0.40 24 1 0.04 -0.24 -0.00 -0.20 -0.14 -0.00 -0.00 -0.00 0.04 25 1 -0.17 0.12 0.00 0.15 -0.07 -0.00 0.00 0.00 0.36 26 1 -0.01 0.07 0.00 -0.26 -0.12 0.00 -0.00 -0.00 0.07 19 20 21 AU BG AU Frequencies -- 705.7660 753.5268 783.3179 Red. masses -- 1.6882 1.4616 2.0142 Frc consts -- 0.4955 0.4890 0.7282 IR Inten -- 50.4221 0.0000 56.5359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.04 2 6 -0.00 0.00 0.01 0.00 -0.00 0.05 0.00 -0.00 -0.04 3 6 0.00 0.00 -0.07 -0.00 -0.00 0.08 -0.00 -0.00 0.16 4 6 -0.00 0.00 0.05 0.00 -0.00 -0.06 -0.00 -0.00 -0.06 5 6 -0.00 0.00 -0.10 0.00 -0.00 -0.01 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.10 7 6 0.00 -0.00 -0.10 -0.00 0.00 -0.00 -0.00 0.00 0.01 8 6 0.00 -0.00 0.04 -0.00 0.00 -0.06 -0.00 0.00 -0.07 9 1 0.00 -0.00 0.37 -0.00 0.00 0.13 -0.00 0.00 0.05 10 1 0.00 0.00 0.15 -0.00 -0.00 0.35 -0.00 -0.00 0.38 11 1 -0.00 0.00 0.40 0.00 0.00 0.35 0.00 -0.00 0.40 12 1 0.00 0.00 0.13 -0.00 -0.00 0.37 -0.00 -0.00 0.37 13 1 -0.00 -0.00 0.36 0.00 0.00 0.16 0.00 0.00 0.01 14 1 -0.00 0.00 -0.03 0.00 -0.00 -0.23 0.00 -0.00 -0.07 15 6 -0.00 -0.00 -0.07 -0.00 -0.00 -0.08 0.00 0.00 0.16 16 6 0.00 -0.00 0.05 0.00 -0.00 0.06 0.00 0.00 -0.06 17 6 0.00 -0.00 -0.10 0.00 -0.00 0.01 -0.00 0.00 0.00 18 6 0.00 0.00 0.05 0.00 0.00 0.07 -0.00 -0.00 -0.10 19 6 -0.00 0.00 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.01 20 6 -0.00 0.00 0.04 -0.00 0.00 0.06 0.00 -0.00 -0.07 21 1 -0.00 0.00 0.37 -0.00 0.00 -0.13 0.00 -0.00 0.05 22 1 -0.00 -0.00 0.15 -0.00 -0.00 -0.35 0.00 0.00 0.38 23 1 0.00 -0.00 0.40 0.00 0.00 -0.35 -0.00 0.00 0.40 24 1 -0.00 -0.00 0.13 -0.00 -0.00 -0.37 0.00 0.00 0.37 25 1 0.00 0.00 0.36 0.00 0.00 -0.16 -0.00 -0.00 0.01 26 1 0.00 -0.00 -0.03 0.00 -0.00 0.23 -0.00 0.00 -0.07 22 23 24 BU BG AU Frequencies -- 837.1056 847.8685 849.5748 Red. masses -- 5.2403 1.3224 1.2614 Frc consts -- 2.1635 0.5601 0.5364 IR Inten -- 0.2626 0.0000 0.1006 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 -0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.00 2 6 0.21 0.12 0.00 -0.00 -0.00 0.05 -0.00 0.00 0.00 3 6 0.02 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 4 6 0.01 -0.13 -0.00 -0.00 0.00 -0.06 0.00 0.00 0.06 5 6 -0.01 -0.20 -0.00 0.00 0.00 -0.04 -0.00 0.00 0.05 6 6 0.09 0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 7 6 -0.18 0.08 0.00 0.00 -0.00 0.04 0.00 -0.00 -0.04 8 6 -0.12 0.09 0.00 0.00 -0.00 0.07 0.00 -0.00 -0.06 9 1 -0.07 0.10 -0.00 0.00 -0.00 -0.35 0.00 -0.00 0.39 10 1 -0.30 -0.12 -0.00 0.00 0.00 -0.33 0.00 0.00 0.30 11 1 0.08 0.05 -0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.03 12 1 -0.22 -0.21 0.00 0.00 0.00 0.28 0.00 0.00 -0.34 13 1 0.04 -0.10 0.00 -0.00 0.00 0.40 0.00 -0.00 -0.36 14 1 0.23 0.13 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.01 15 6 0.02 0.01 0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 16 6 0.01 -0.13 0.00 -0.00 0.00 0.06 -0.00 -0.00 0.06 17 6 -0.01 -0.20 0.00 0.00 0.00 0.04 0.00 -0.00 0.05 18 6 0.09 0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 19 6 -0.18 0.08 -0.00 0.00 -0.00 -0.04 -0.00 0.00 -0.04 20 6 -0.12 0.09 -0.00 0.00 -0.00 -0.07 -0.00 0.00 -0.06 21 1 -0.07 0.10 0.00 0.00 -0.00 0.35 -0.00 0.00 0.39 22 1 -0.30 -0.12 0.00 0.00 0.00 0.33 -0.00 -0.00 0.30 23 1 0.08 0.05 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.03 24 1 -0.22 -0.21 -0.00 0.00 0.00 -0.28 -0.00 -0.00 -0.34 25 1 0.04 -0.10 -0.00 -0.00 0.00 -0.40 0.00 -0.00 -0.36 26 1 0.23 0.13 0.00 -0.00 -0.00 0.11 0.00 0.00 0.01 25 26 27 BG AG AU Frequencies -- 879.7279 886.1821 918.8825 Red. masses -- 1.6333 3.9506 1.4207 Frc consts -- 0.7447 1.8279 0.7068 IR Inten -- 0.0000 0.0000 2.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.26 -0.04 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.14 -0.26 0.04 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 0.05 -0.07 -0.02 0.00 0.00 0.00 -0.06 4 6 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.07 5 6 -0.00 -0.00 -0.03 0.00 0.11 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.06 -0.06 -0.02 -0.00 0.00 0.00 -0.07 7 6 -0.00 0.00 0.02 0.14 -0.06 -0.00 -0.00 0.00 -0.01 8 6 -0.00 0.00 0.04 0.10 -0.09 0.00 -0.00 0.00 0.07 9 1 -0.00 -0.00 -0.31 0.18 -0.10 -0.00 -0.00 0.00 -0.36 10 1 -0.00 -0.00 -0.04 0.24 0.11 0.00 -0.00 -0.00 0.05 11 1 0.00 0.00 0.30 -0.08 0.02 0.00 0.00 0.00 0.42 12 1 -0.00 -0.00 0.22 0.09 0.12 0.00 -0.00 -0.00 -0.02 13 1 -0.00 -0.00 -0.13 0.01 0.02 -0.00 -0.00 -0.00 -0.39 14 1 -0.00 0.00 0.47 -0.43 -0.19 0.00 0.00 0.00 0.15 15 6 0.00 0.00 -0.05 0.07 0.02 0.00 -0.00 -0.00 -0.06 16 6 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 0.00 0.00 0.07 17 6 -0.00 -0.00 0.03 -0.00 -0.11 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.06 0.06 0.02 -0.00 -0.00 -0.00 -0.07 19 6 -0.00 0.00 -0.02 -0.14 0.06 -0.00 0.00 -0.00 -0.01 20 6 -0.00 0.00 -0.04 -0.10 0.09 0.00 0.00 -0.00 0.07 21 1 -0.00 -0.00 0.31 -0.18 0.10 -0.00 0.00 -0.00 -0.36 22 1 -0.00 -0.00 0.04 -0.24 -0.11 0.00 0.00 0.00 0.05 23 1 0.00 0.00 -0.30 0.08 -0.02 0.00 -0.00 -0.00 0.42 24 1 -0.00 -0.00 -0.22 -0.09 -0.12 0.00 0.00 0.00 -0.02 25 1 -0.00 -0.00 0.13 -0.01 -0.02 -0.00 0.00 0.00 -0.39 26 1 -0.00 0.00 -0.47 0.43 0.19 0.00 -0.00 -0.00 0.15 28 29 30 BG AU BG Frequencies -- 929.6491 961.7341 962.8821 Red. masses -- 1.6623 1.3497 1.3580 Frc consts -- 0.8464 0.7355 0.7418 IR Inten -- 0.0000 0.1677 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.02 2 6 -0.00 -0.00 0.09 0.00 0.00 -0.00 0.00 0.00 -0.02 3 6 -0.00 -0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.07 0.00 -0.00 -0.06 -0.00 -0.00 -0.06 5 6 0.00 0.00 0.01 -0.00 0.00 0.06 -0.00 -0.00 0.06 6 6 -0.00 -0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 0.01 7 6 0.00 -0.00 -0.02 -0.00 0.00 -0.07 -0.00 0.00 -0.07 8 6 0.00 0.00 0.07 -0.00 0.00 0.06 -0.00 -0.00 0.05 9 1 0.00 0.00 -0.35 -0.00 0.00 -0.30 -0.00 -0.00 -0.29 10 1 0.00 0.00 0.07 -0.00 -0.00 0.41 -0.00 -0.00 0.40 11 1 -0.00 -0.00 0.39 0.00 -0.00 -0.02 0.00 0.00 -0.04 12 1 0.00 0.00 -0.12 -0.00 0.00 -0.36 -0.00 -0.00 -0.34 13 1 0.00 0.00 -0.35 -0.00 -0.00 0.32 -0.00 -0.00 0.33 14 1 -0.00 -0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.07 15 6 -0.00 -0.00 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 -0.07 -0.00 0.00 -0.06 -0.00 -0.00 0.06 17 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.00 -0.00 -0.06 18 6 -0.00 -0.00 0.06 0.00 0.00 0.00 0.00 -0.00 -0.01 19 6 0.00 -0.00 0.02 0.00 -0.00 -0.07 -0.00 0.00 0.07 20 6 0.00 0.00 -0.07 0.00 -0.00 0.06 -0.00 -0.00 -0.05 21 1 0.00 0.00 0.35 -0.00 -0.00 -0.30 -0.00 -0.00 0.29 22 1 0.00 0.00 -0.07 0.00 0.00 0.41 -0.00 -0.00 -0.40 23 1 -0.00 -0.00 -0.39 0.00 0.00 -0.02 0.00 0.00 0.04 24 1 0.00 0.00 0.12 -0.00 0.00 -0.36 -0.00 -0.00 0.34 25 1 0.00 0.00 0.35 -0.00 0.00 0.32 -0.00 -0.00 -0.33 26 1 -0.00 -0.00 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.07 31 32 33 AU BG AU Frequencies -- 987.1955 992.1283 1013.4217 Red. masses -- 1.2325 1.2561 1.1310 Frc consts -- 0.7077 0.7285 0.6844 IR Inten -- 4.3274 0.0000 26.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.01 -0.00 0.00 -0.06 2 6 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 -0.00 -0.06 3 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 4 6 0.00 -0.00 -0.02 0.00 -0.00 0.03 -0.00 0.00 -0.02 5 6 0.00 0.00 0.05 -0.00 -0.00 -0.06 0.00 -0.00 0.02 6 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.06 0.00 0.00 -0.02 7 6 0.00 -0.00 0.05 -0.00 0.00 -0.05 -0.00 0.00 0.02 8 6 0.00 0.00 -0.02 -0.00 0.00 0.03 0.00 -0.00 -0.01 9 1 0.00 0.00 0.13 -0.00 0.00 -0.19 0.00 -0.00 0.14 10 1 0.00 0.00 -0.32 -0.00 0.00 0.35 -0.00 0.00 -0.14 11 1 -0.00 -0.00 0.36 -0.00 -0.00 -0.37 0.00 0.00 0.12 12 1 0.00 0.00 -0.35 -0.00 -0.00 0.38 0.00 -0.00 -0.13 13 1 0.00 0.00 0.16 0.00 -0.00 -0.23 -0.00 0.00 0.14 14 1 -0.00 -0.00 -0.31 0.00 0.00 -0.02 -0.00 -0.00 0.64 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 16 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 0.00 -0.00 -0.02 17 6 -0.00 -0.00 0.05 -0.00 -0.00 0.06 -0.00 0.00 0.02 18 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.00 -0.00 -0.02 19 6 -0.00 0.00 0.05 -0.00 0.00 0.05 0.00 -0.00 0.02 20 6 -0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.00 0.00 -0.01 21 1 -0.00 0.00 0.13 0.00 -0.00 0.19 -0.00 0.00 0.14 22 1 -0.00 -0.00 -0.32 -0.00 0.00 -0.35 0.00 -0.00 -0.14 23 1 0.00 0.00 0.36 0.00 0.00 0.37 -0.00 -0.00 0.12 24 1 -0.00 -0.00 -0.35 -0.00 -0.00 -0.38 -0.00 0.00 -0.13 25 1 -0.00 -0.00 0.16 -0.00 0.00 0.23 0.00 -0.00 0.14 26 1 0.00 0.00 -0.31 0.00 0.00 0.02 0.00 -0.00 0.64 34 35 36 AG BU AG Frequencies -- 1014.9268 1015.2121 1058.1863 Red. masses -- 5.9710 6.0219 2.2959 Frc consts -- 3.6238 3.6568 1.5147 IR Inten -- 0.0000 0.0527 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 2 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 3 6 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 4 6 0.24 -0.15 -0.00 0.24 -0.15 -0.00 -0.03 -0.05 0.00 5 6 -0.02 0.06 0.00 -0.02 0.07 0.00 -0.05 0.13 -0.00 6 6 -0.21 -0.13 -0.00 -0.21 -0.13 -0.00 0.10 0.06 0.00 7 6 0.05 -0.04 0.00 0.06 -0.04 0.00 0.08 -0.11 -0.00 8 6 -0.03 0.28 -0.00 -0.03 0.28 -0.00 -0.06 0.01 0.00 9 1 -0.15 0.28 0.00 -0.14 0.28 0.00 -0.29 -0.00 -0.00 10 1 0.02 -0.07 -0.00 0.02 -0.08 -0.00 -0.05 -0.36 0.00 11 1 -0.22 -0.13 0.00 -0.21 -0.14 0.00 0.12 0.06 -0.00 12 1 -0.08 0.05 -0.00 -0.07 0.06 -0.00 -0.32 0.13 0.00 13 1 0.21 -0.23 0.00 0.20 -0.22 0.00 -0.14 -0.25 -0.00 14 1 0.00 0.02 0.00 0.03 0.04 0.00 0.04 0.02 0.00 15 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.00 16 6 -0.24 0.15 -0.00 0.24 -0.15 -0.00 0.03 0.05 0.00 17 6 0.02 -0.06 0.00 -0.02 0.07 0.00 0.05 -0.13 -0.00 18 6 0.21 0.13 -0.00 -0.21 -0.13 -0.00 -0.10 -0.06 0.00 19 6 -0.05 0.04 0.00 0.06 -0.04 0.00 -0.08 0.11 -0.00 20 6 0.03 -0.28 -0.00 -0.03 0.28 -0.00 0.06 -0.01 0.00 21 1 0.15 -0.28 0.00 -0.14 0.28 0.00 0.29 0.00 0.00 22 1 -0.02 0.07 -0.00 0.02 -0.08 -0.00 0.05 0.36 0.00 23 1 0.22 0.13 0.00 -0.21 -0.14 0.00 -0.12 -0.06 -0.00 24 1 0.08 -0.05 -0.00 -0.07 0.06 -0.00 0.32 -0.13 0.00 25 1 -0.21 0.23 0.00 0.20 -0.22 0.00 0.14 0.25 -0.00 26 1 -0.00 -0.02 0.00 0.03 0.04 0.00 -0.04 -0.02 0.00 37 38 39 BU BU AG Frequencies -- 1060.3963 1113.2776 1116.2164 Red. masses -- 2.1684 1.6193 1.6282 Frc consts -- 1.4365 1.1824 1.1953 IR Inten -- 3.3118 6.9252 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 2 6 0.02 0.01 0.00 0.01 -0.00 0.00 0.00 0.02 0.00 3 6 -0.00 -0.00 -0.00 -0.02 0.05 -0.00 0.00 0.06 0.00 4 6 -0.02 -0.05 0.00 0.08 0.01 0.00 0.08 0.01 -0.00 5 6 -0.05 0.11 -0.00 -0.01 -0.07 0.00 -0.02 -0.07 0.00 6 6 0.10 0.07 0.00 -0.04 0.06 0.00 -0.03 0.06 -0.00 7 6 0.08 -0.10 -0.00 0.05 -0.02 -0.00 0.04 -0.02 0.00 8 6 -0.06 0.00 -0.00 -0.04 -0.07 -0.00 -0.04 -0.07 -0.00 9 1 -0.30 -0.01 0.00 -0.30 -0.08 0.00 -0.34 -0.08 0.00 10 1 -0.05 -0.35 0.00 0.14 0.14 -0.00 0.11 0.10 -0.00 11 1 0.10 0.08 -0.00 -0.22 0.36 -0.00 -0.21 0.37 0.00 12 1 -0.35 0.11 0.00 -0.19 -0.08 0.00 -0.22 -0.08 -0.00 13 1 -0.13 -0.25 0.00 0.21 0.22 -0.00 0.20 0.22 0.00 14 1 0.01 -0.00 -0.00 -0.09 -0.13 -0.00 0.01 0.03 -0.00 15 6 -0.00 -0.00 -0.00 -0.02 0.05 0.00 -0.00 -0.06 0.00 16 6 -0.02 -0.05 0.00 0.08 0.01 -0.00 -0.08 -0.01 -0.00 17 6 -0.05 0.11 0.00 -0.01 -0.07 -0.00 0.02 0.07 0.00 18 6 0.10 0.07 -0.00 -0.04 0.06 -0.00 0.03 -0.06 -0.00 19 6 0.08 -0.10 0.00 0.05 -0.02 0.00 -0.04 0.02 0.00 20 6 -0.06 0.00 0.00 -0.04 -0.07 0.00 0.04 0.07 -0.00 21 1 -0.30 -0.01 -0.00 -0.30 -0.08 -0.00 0.34 0.08 0.00 22 1 -0.05 -0.35 -0.00 0.14 0.14 -0.00 -0.11 -0.10 -0.00 23 1 0.10 0.08 0.00 -0.22 0.36 0.00 0.21 -0.37 0.00 24 1 -0.35 0.11 0.00 -0.19 -0.08 0.00 0.22 0.08 -0.00 25 1 -0.13 -0.25 -0.00 0.21 0.22 0.00 -0.20 -0.22 0.00 26 1 0.01 -0.00 0.00 -0.09 -0.13 0.00 -0.01 -0.03 -0.00 40 41 42 BU AG BU Frequencies -- 1193.0603 1193.3419 1216.7792 Red. masses -- 1.0974 1.0975 1.1382 Frc consts -- 0.9203 0.9208 0.9929 IR Inten -- 0.2653 0.0000 0.2342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 3 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.00 4 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.04 -0.00 5 6 0.03 0.00 0.00 0.03 0.00 -0.00 -0.03 0.01 0.00 6 6 -0.02 0.04 -0.00 -0.02 0.04 0.00 -0.01 -0.00 -0.00 7 6 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 9 1 0.12 0.00 -0.00 0.11 0.00 -0.00 0.35 0.01 -0.00 10 1 -0.16 -0.29 0.00 -0.16 -0.28 0.00 -0.15 -0.28 -0.00 11 1 -0.24 0.40 0.00 -0.24 0.39 -0.00 -0.02 0.01 0.00 12 1 0.37 0.01 -0.00 0.38 0.01 0.00 -0.31 -0.00 -0.00 13 1 -0.06 -0.10 0.00 -0.06 -0.12 -0.00 0.19 0.35 -0.00 14 1 0.02 0.03 0.00 0.00 -0.00 -0.00 0.08 0.09 0.00 15 6 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.02 -0.02 -0.00 16 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.02 0.04 -0.00 17 6 0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.03 0.01 -0.00 18 6 -0.02 0.04 -0.00 0.02 -0.04 0.00 -0.01 -0.00 0.00 19 6 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 21 1 0.12 0.00 0.00 -0.11 -0.00 -0.00 0.35 0.01 0.00 22 1 -0.16 -0.29 -0.00 0.16 0.28 -0.00 -0.15 -0.28 0.00 23 1 -0.24 0.40 -0.00 0.24 -0.39 -0.00 -0.02 0.01 -0.00 24 1 0.37 0.01 -0.00 -0.38 -0.01 -0.00 -0.31 -0.00 0.00 25 1 -0.06 -0.10 0.00 0.06 0.12 -0.00 0.19 0.35 0.00 26 1 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.08 0.09 -0.00 43 44 45 AG AG BU Frequencies -- 1219.1315 1222.9976 1265.7602 Red. masses -- 1.1668 2.7939 1.6873 Frc consts -- 1.0218 2.4621 1.5927 IR Inten -- 0.0000 0.0000 1.2542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.09 -0.06 0.00 -0.05 0.01 -0.00 2 6 0.02 -0.00 -0.00 -0.09 0.06 0.00 -0.05 0.01 0.00 3 6 -0.03 -0.03 -0.00 0.17 0.16 0.00 0.07 0.12 -0.00 4 6 0.02 0.04 0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 5 6 -0.03 0.01 -0.00 -0.02 -0.06 0.00 0.01 -0.03 -0.00 6 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 7 6 -0.01 -0.03 -0.00 -0.08 -0.01 0.00 -0.05 -0.01 -0.00 8 6 0.03 0.01 0.00 0.06 0.00 -0.00 0.07 0.00 -0.00 9 1 0.37 0.02 0.00 0.11 0.01 -0.00 0.16 0.01 0.00 10 1 -0.16 -0.30 -0.00 -0.23 -0.26 -0.00 -0.14 -0.16 0.00 11 1 -0.02 0.02 -0.00 0.04 -0.03 0.00 0.02 -0.05 -0.00 12 1 -0.28 0.00 0.00 -0.31 -0.07 -0.00 -0.20 -0.04 0.00 13 1 0.19 0.35 -0.00 -0.13 -0.30 0.00 -0.09 -0.22 0.00 14 1 0.04 0.02 0.00 -0.24 -0.13 -0.00 -0.37 -0.40 -0.00 15 6 0.03 0.03 -0.00 -0.17 -0.16 0.00 0.07 0.12 0.00 16 6 -0.02 -0.04 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 17 6 0.03 -0.01 -0.00 0.02 0.06 0.00 0.01 -0.03 0.00 18 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 19 6 0.01 0.03 -0.00 0.08 0.01 0.00 -0.05 -0.01 0.00 20 6 -0.03 -0.01 0.00 -0.06 -0.00 -0.00 0.07 0.00 0.00 21 1 -0.37 -0.02 0.00 -0.11 -0.01 -0.00 0.16 0.01 -0.00 22 1 0.16 0.30 -0.00 0.23 0.26 -0.00 -0.14 -0.16 -0.00 23 1 0.02 -0.02 -0.00 -0.04 0.03 0.00 0.02 -0.05 0.00 24 1 0.28 -0.00 -0.00 0.31 0.07 -0.00 -0.20 -0.04 -0.00 25 1 -0.19 -0.35 0.00 0.13 0.30 0.00 -0.09 -0.22 -0.00 26 1 -0.04 -0.02 0.00 0.24 0.13 -0.00 -0.37 -0.40 0.00 46 47 48 BU AG AG Frequencies -- 1306.3888 1346.1934 1367.8449 Red. masses -- 3.1177 2.7215 2.1737 Frc consts -- 3.1350 2.9058 2.3962 IR Inten -- 1.9393 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.09 -0.00 0.11 -0.06 0.00 0.04 -0.07 -0.00 2 6 -0.12 -0.09 0.00 -0.11 0.06 0.00 -0.04 0.07 -0.00 3 6 0.23 -0.03 -0.00 0.13 -0.12 0.00 -0.03 0.04 0.00 4 6 0.03 0.09 0.00 0.01 0.07 -0.00 -0.06 -0.09 -0.00 5 6 -0.07 -0.04 0.00 -0.10 -0.00 0.00 0.06 0.00 0.00 6 6 0.03 -0.03 -0.00 0.03 -0.05 -0.00 -0.05 0.09 -0.00 7 6 -0.03 0.07 0.00 0.02 0.09 0.00 -0.04 -0.06 0.00 8 6 -0.02 0.02 -0.00 -0.04 0.01 -0.00 0.11 0.01 -0.00 9 1 -0.44 0.02 -0.00 -0.30 0.01 -0.00 -0.23 0.00 -0.00 10 1 -0.21 -0.24 -0.00 -0.17 -0.25 -0.00 -0.05 -0.07 -0.00 11 1 -0.03 0.06 0.00 0.01 -0.02 0.00 0.13 -0.21 0.00 12 1 -0.01 -0.04 -0.00 0.21 0.01 -0.00 0.09 0.00 -0.00 13 1 0.01 0.06 -0.00 0.07 0.18 0.00 0.11 0.22 0.00 14 1 0.16 0.28 -0.00 0.12 0.38 -0.00 0.24 0.45 0.00 15 6 0.23 -0.03 0.00 -0.13 0.12 0.00 0.03 -0.04 0.00 16 6 0.03 0.09 -0.00 -0.01 -0.07 -0.00 0.06 0.09 -0.00 17 6 -0.07 -0.04 -0.00 0.10 0.00 0.00 -0.06 -0.00 0.00 18 6 0.03 -0.03 0.00 -0.03 0.05 -0.00 0.05 -0.09 -0.00 19 6 -0.03 0.07 -0.00 -0.02 -0.09 0.00 0.04 0.06 0.00 20 6 -0.02 0.02 0.00 0.04 -0.01 -0.00 -0.11 -0.01 -0.00 21 1 -0.44 0.02 0.00 0.30 -0.01 -0.00 0.23 -0.00 0.00 22 1 -0.21 -0.24 0.00 0.17 0.25 -0.00 0.05 0.07 -0.00 23 1 -0.03 0.06 -0.00 -0.01 0.02 0.00 -0.13 0.21 0.00 24 1 -0.01 -0.04 0.00 -0.21 -0.01 -0.00 -0.09 -0.00 -0.00 25 1 0.01 0.06 0.00 -0.07 -0.18 0.00 -0.11 -0.22 0.00 26 1 0.16 0.28 0.00 -0.12 -0.38 -0.00 -0.24 -0.45 0.00 49 50 51 BU AG BU Frequencies -- 1373.0238 1381.6400 1387.6464 Red. masses -- 1.9667 1.2876 1.6927 Frc consts -- 2.1844 1.4481 1.9203 IR Inten -- 1.3041 0.0000 4.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.02 -0.07 -0.00 -0.04 -0.08 -0.00 2 6 0.01 0.00 0.00 -0.02 0.07 -0.00 -0.04 -0.08 0.00 3 6 0.00 -0.02 -0.00 -0.04 0.03 0.00 -0.01 0.10 -0.00 4 6 0.06 0.09 0.00 0.02 0.03 -0.00 -0.01 -0.01 0.00 5 6 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.00 6 6 0.06 -0.10 0.00 0.02 -0.04 -0.00 -0.01 0.02 -0.00 7 6 0.03 0.04 -0.00 0.00 -0.01 0.00 -0.05 -0.07 0.00 8 6 -0.11 -0.02 -0.00 -0.04 -0.01 -0.00 0.03 0.00 -0.00 9 1 0.41 0.00 -0.00 0.31 0.00 -0.00 0.10 0.01 -0.00 10 1 0.09 0.14 0.00 0.10 0.15 -0.00 0.10 0.20 -0.00 11 1 -0.15 0.24 -0.00 -0.08 0.13 0.00 -0.06 0.10 0.00 12 1 -0.16 -0.01 0.00 -0.14 -0.01 -0.00 -0.26 -0.02 -0.00 13 1 -0.18 -0.35 0.00 -0.13 -0.25 0.00 -0.11 -0.20 -0.00 14 1 -0.03 -0.05 -0.00 0.24 0.42 -0.00 0.33 0.41 -0.00 15 6 0.00 -0.02 -0.00 0.04 -0.03 0.00 -0.01 0.10 0.00 16 6 0.06 0.09 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 0.00 17 6 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.08 -0.01 -0.00 18 6 0.06 -0.10 -0.00 -0.02 0.04 -0.00 -0.01 0.02 0.00 19 6 0.03 0.04 0.00 -0.00 0.01 0.00 -0.05 -0.07 -0.00 20 6 -0.11 -0.02 0.00 0.04 0.01 -0.00 0.03 0.00 0.00 21 1 0.41 0.00 -0.00 -0.31 -0.00 -0.00 0.10 0.01 0.00 22 1 0.09 0.14 -0.00 -0.10 -0.15 -0.00 0.10 0.20 0.00 23 1 -0.15 0.24 0.00 0.08 -0.13 0.00 -0.06 0.10 -0.00 24 1 -0.16 -0.01 0.00 0.14 0.01 -0.00 -0.26 -0.02 -0.00 25 1 -0.18 -0.35 -0.00 0.13 0.25 0.00 -0.11 -0.20 0.00 26 1 -0.03 -0.05 0.00 -0.24 -0.42 -0.00 0.33 0.41 0.00 52 53 54 AG BU AG Frequencies -- 1493.5867 1502.3783 1542.7073 Red. masses -- 2.3033 2.2085 2.1370 Frc consts -- 3.0273 2.9370 2.9965 IR Inten -- 0.0000 11.1156 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.00 -0.04 -0.00 -0.02 0.02 0.00 2 6 -0.04 -0.03 0.00 -0.00 -0.04 0.00 0.02 -0.02 0.00 3 6 0.07 -0.09 -0.00 -0.05 0.10 -0.00 -0.09 -0.03 -0.00 4 6 -0.08 0.01 0.00 0.08 -0.00 -0.00 0.02 0.09 0.00 5 6 0.11 0.05 -0.00 -0.09 -0.06 0.00 0.09 -0.03 -0.00 6 6 0.03 -0.07 0.00 -0.04 0.08 -0.00 -0.07 -0.02 0.00 7 6 -0.09 -0.05 -0.00 0.08 0.04 0.00 0.03 0.10 -0.00 8 6 0.05 0.07 0.00 -0.04 -0.07 -0.00 0.08 -0.04 0.00 9 1 -0.19 0.07 0.00 0.15 -0.07 -0.00 -0.31 -0.06 -0.00 10 1 0.06 0.25 0.00 -0.06 -0.25 -0.00 -0.19 -0.29 0.00 11 1 -0.23 0.36 -0.00 0.22 -0.36 0.00 -0.05 -0.09 -0.00 12 1 -0.37 0.04 0.00 0.30 -0.05 0.00 -0.29 -0.05 0.00 13 1 -0.04 0.12 0.00 0.00 -0.16 -0.00 -0.20 -0.30 -0.00 14 1 -0.01 0.00 0.00 0.16 0.18 0.00 0.04 0.02 -0.00 15 6 -0.07 0.09 -0.00 -0.05 0.10 0.00 0.09 0.03 -0.00 16 6 0.08 -0.01 0.00 0.08 -0.00 0.00 -0.02 -0.09 0.00 17 6 -0.11 -0.05 -0.00 -0.09 -0.06 -0.00 -0.09 0.03 -0.00 18 6 -0.03 0.07 0.00 -0.04 0.08 0.00 0.07 0.02 0.00 19 6 0.09 0.05 -0.00 0.08 0.04 -0.00 -0.03 -0.10 -0.00 20 6 -0.05 -0.07 0.00 -0.04 -0.07 0.00 -0.08 0.04 0.00 21 1 0.19 -0.07 -0.00 0.15 -0.07 0.00 0.31 0.06 -0.00 22 1 -0.06 -0.25 0.00 -0.06 -0.25 0.00 0.19 0.29 0.00 23 1 0.23 -0.36 -0.00 0.22 -0.36 -0.00 0.05 0.09 -0.00 24 1 0.37 -0.04 0.00 0.30 -0.05 0.00 0.29 0.05 0.00 25 1 0.04 -0.12 -0.00 0.00 -0.16 0.00 0.20 0.30 -0.00 26 1 0.01 -0.00 0.00 0.16 0.18 -0.00 -0.04 -0.02 -0.00 55 56 57 BU AG BU Frequencies -- 1550.8399 1630.4935 1636.1015 Red. masses -- 2.2551 5.0743 5.0007 Frc consts -- 3.1956 7.9482 7.8868 IR Inten -- 28.3400 0.0000 2.8673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.06 0.07 0.00 -0.00 0.03 0.00 2 6 0.03 0.01 0.00 -0.06 -0.07 0.00 -0.00 0.03 -0.00 3 6 -0.10 -0.05 0.00 0.11 -0.13 -0.00 0.10 -0.17 0.00 4 6 0.01 0.08 0.00 0.00 0.14 0.00 0.00 0.15 0.00 5 6 0.10 -0.03 0.00 0.10 -0.10 -0.00 0.10 -0.10 -0.00 6 6 -0.07 -0.03 0.00 -0.13 0.22 0.00 -0.13 0.21 0.00 7 6 0.04 0.11 -0.00 0.04 -0.14 -0.00 0.03 -0.14 -0.00 8 6 0.07 -0.04 -0.00 -0.13 0.06 0.00 -0.12 0.07 0.00 9 1 -0.32 -0.06 0.00 0.24 0.07 0.00 0.21 0.09 0.00 10 1 -0.19 -0.29 0.00 0.15 0.03 0.00 0.16 0.06 0.00 11 1 -0.06 -0.07 -0.00 0.19 -0.33 -0.00 0.18 -0.30 -0.00 12 1 -0.31 -0.05 0.00 -0.11 -0.12 -0.00 -0.11 -0.12 -0.00 13 1 -0.19 -0.26 0.00 -0.16 -0.15 -0.00 -0.16 -0.15 0.00 14 1 0.05 0.04 -0.00 0.05 0.05 -0.00 -0.12 -0.14 -0.00 15 6 -0.10 -0.05 -0.00 -0.11 0.13 -0.00 0.10 -0.17 0.00 16 6 0.01 0.08 -0.00 -0.00 -0.14 0.00 0.00 0.15 0.00 17 6 0.10 -0.03 0.00 -0.10 0.10 -0.00 0.10 -0.10 0.00 18 6 -0.07 -0.03 -0.00 0.13 -0.22 0.00 -0.13 0.21 -0.00 19 6 0.04 0.11 0.00 -0.04 0.14 -0.00 0.03 -0.14 0.00 20 6 0.07 -0.04 0.00 0.13 -0.06 0.00 -0.12 0.07 0.00 21 1 -0.32 -0.06 -0.00 -0.24 -0.07 0.00 0.21 0.09 -0.00 22 1 -0.19 -0.29 -0.00 -0.15 -0.03 0.00 0.16 0.06 -0.00 23 1 -0.06 -0.07 0.00 -0.19 0.33 -0.00 0.18 -0.30 0.00 24 1 -0.31 -0.05 -0.00 0.11 0.12 -0.00 -0.11 -0.12 0.00 25 1 -0.19 -0.26 -0.00 0.16 0.15 0.00 -0.16 -0.15 -0.00 26 1 0.05 0.04 0.00 -0.05 -0.05 -0.00 -0.12 -0.14 -0.00 58 59 60 AG BU AG Frequencies -- 1655.3552 1664.0219 1706.1124 Red. masses -- 5.2382 5.5028 5.0454 Frc consts -- 8.4570 8.9773 8.6529 IR Inten -- 0.0000 18.5256 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.00 0.02 0.01 -0.00 0.14 0.37 0.00 2 6 0.04 0.07 -0.00 0.02 0.01 0.00 -0.14 -0.37 0.00 3 6 -0.10 -0.09 0.00 -0.13 -0.08 -0.00 -0.02 0.09 -0.00 4 6 0.14 0.15 -0.00 0.15 0.15 0.00 0.06 0.01 0.00 5 6 -0.18 -0.06 0.00 -0.19 -0.06 0.00 -0.08 -0.01 -0.00 6 6 0.08 0.06 -0.00 0.09 0.04 0.00 0.04 -0.02 0.00 7 6 -0.14 -0.15 0.00 -0.14 -0.14 -0.00 -0.03 -0.01 -0.00 8 6 0.18 0.07 -0.00 0.21 0.06 -0.00 0.06 -0.02 0.00 9 1 -0.28 0.06 -0.00 -0.29 0.05 0.00 0.00 -0.02 0.00 10 1 0.08 0.25 -0.00 0.06 0.23 0.00 -0.02 0.02 0.00 11 1 0.10 0.05 0.00 0.09 0.06 -0.00 0.01 0.04 -0.00 12 1 0.23 -0.05 -0.00 0.23 -0.05 0.00 0.09 -0.00 -0.00 13 1 -0.08 -0.25 0.00 -0.08 -0.27 0.00 0.01 -0.07 -0.00 14 1 -0.10 -0.10 0.00 0.01 0.00 -0.00 0.44 0.33 0.00 15 6 0.10 0.09 0.00 -0.13 -0.08 0.00 0.02 -0.09 -0.00 16 6 -0.14 -0.15 -0.00 0.15 0.15 -0.00 -0.06 -0.01 0.00 17 6 0.18 0.06 0.00 -0.19 -0.06 -0.00 0.08 0.01 -0.00 18 6 -0.08 -0.06 -0.00 0.09 0.04 -0.00 -0.04 0.02 0.00 19 6 0.14 0.15 0.00 -0.14 -0.14 0.00 0.03 0.01 -0.00 20 6 -0.18 -0.07 -0.00 0.21 0.06 0.00 -0.06 0.02 0.00 21 1 0.28 -0.06 -0.00 -0.29 0.05 -0.00 -0.00 0.02 0.00 22 1 -0.08 -0.25 -0.00 0.06 0.23 -0.00 0.02 -0.02 0.00 23 1 -0.10 -0.05 0.00 0.09 0.06 0.00 -0.01 -0.04 -0.00 24 1 -0.23 0.05 -0.00 0.23 -0.05 -0.00 -0.09 0.00 -0.00 25 1 0.08 0.25 0.00 -0.08 -0.27 -0.00 -0.01 0.07 -0.00 26 1 0.10 0.10 0.00 0.01 0.00 0.00 -0.44 -0.33 0.00 61 62 63 AG BU AG Frequencies -- 3154.9948 3162.6501 3175.8661 Red. masses -- 1.0899 1.0853 1.0861 Frc consts -- 6.3920 6.3958 6.4545 IR Inten -- 0.0000 26.1807 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.00 -0.05 0.03 0.00 0.01 -0.00 -0.00 2 6 -0.05 0.04 -0.00 -0.05 0.03 -0.00 -0.01 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.04 0.02 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 8 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 9 1 0.00 -0.10 -0.00 -0.00 0.09 0.00 -0.00 0.03 -0.00 10 1 -0.02 0.01 -0.00 0.03 -0.02 0.00 0.12 -0.07 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.16 -0.10 0.00 12 1 0.00 -0.02 -0.00 0.00 -0.04 -0.00 -0.01 0.35 0.00 13 1 -0.07 0.03 -0.00 -0.12 0.07 -0.00 0.49 -0.27 -0.00 14 1 0.55 -0.42 0.00 0.54 -0.41 0.00 0.06 -0.05 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.04 -0.02 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 20 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 21 1 -0.00 0.10 -0.00 -0.00 0.09 -0.00 0.00 -0.03 0.00 22 1 0.02 -0.01 -0.00 0.03 -0.02 -0.00 -0.12 0.07 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.16 0.10 -0.00 24 1 -0.00 0.02 -0.00 0.00 -0.04 0.00 0.01 -0.35 0.00 25 1 0.07 -0.03 -0.00 -0.12 0.07 0.00 -0.49 0.27 -0.00 26 1 -0.55 0.42 0.00 0.54 -0.41 -0.00 -0.06 0.05 0.00 64 65 66 BU AG BU Frequencies -- 3175.9229 3183.0482 3183.5364 Red. masses -- 1.0857 1.0865 1.0866 Frc consts -- 6.4522 6.4856 6.4883 IR Inten -- 26.3057 0.0000 0.4220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 2 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.04 0.02 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 5 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.01 0.01 0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 7 6 -0.01 0.01 0.00 -0.04 0.02 -0.00 -0.04 0.02 -0.00 8 6 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 9 1 -0.00 0.09 0.00 -0.01 0.26 0.00 -0.01 0.23 -0.00 10 1 0.16 -0.09 0.00 0.44 -0.25 0.00 0.44 -0.24 -0.00 11 1 -0.17 -0.10 -0.00 -0.27 -0.16 -0.00 -0.26 -0.15 0.00 12 1 -0.01 0.35 -0.00 0.00 0.04 0.00 0.00 0.01 0.00 13 1 0.46 -0.26 -0.00 -0.24 0.13 -0.00 -0.26 0.15 0.00 14 1 0.09 -0.06 0.00 0.02 -0.02 0.00 -0.09 0.07 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.04 0.02 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 17 6 0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 19 6 -0.01 0.01 -0.00 0.04 -0.02 -0.00 -0.04 0.02 0.00 20 6 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.02 0.00 21 1 -0.00 0.09 -0.00 0.01 -0.26 0.00 -0.01 0.23 0.00 22 1 0.16 -0.09 -0.00 -0.44 0.25 0.00 0.44 -0.24 0.00 23 1 -0.17 -0.10 0.00 0.27 0.16 -0.00 -0.26 -0.15 -0.00 24 1 -0.01 0.35 0.00 -0.00 -0.04 0.00 0.00 0.01 -0.00 25 1 0.46 -0.26 0.00 0.24 -0.13 -0.00 -0.26 0.15 -0.00 26 1 0.09 -0.06 -0.00 -0.02 0.02 0.00 -0.09 0.07 0.00 67 68 69 BU AG AG Frequencies -- 3193.0970 3193.4919 3202.7123 Red. masses -- 1.0907 1.0909 1.0928 Frc consts -- 6.5520 6.5547 6.6043 IR Inten -- 32.5970 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.00 5 6 -0.00 -0.04 0.00 -0.00 -0.04 0.00 0.00 -0.03 -0.00 6 6 0.02 0.02 -0.00 0.02 0.02 0.00 -0.02 -0.01 -0.00 7 6 0.02 -0.01 -0.00 0.02 -0.01 0.00 0.02 -0.01 -0.00 8 6 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.04 -0.00 9 1 0.01 -0.27 -0.00 0.01 -0.24 0.00 -0.02 0.51 -0.00 10 1 -0.21 0.12 -0.00 -0.22 0.13 0.00 -0.16 0.08 0.00 11 1 -0.28 -0.17 0.00 -0.28 -0.17 -0.00 0.24 0.14 -0.00 12 1 -0.01 0.42 -0.00 -0.01 0.42 0.00 -0.01 0.33 -0.00 13 1 -0.24 0.13 0.00 -0.25 0.14 0.00 -0.10 0.05 -0.00 14 1 0.01 -0.01 -0.00 -0.05 0.04 -0.00 0.05 -0.04 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 17 6 -0.00 -0.04 -0.00 0.00 0.04 0.00 -0.00 0.03 -0.00 18 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.00 19 6 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.00 20 6 -0.00 0.02 0.00 0.00 -0.02 0.00 -0.00 0.04 -0.00 21 1 0.01 -0.27 -0.00 -0.01 0.24 0.00 0.02 -0.51 0.00 22 1 -0.21 0.12 0.00 0.22 -0.13 0.00 0.16 -0.08 -0.00 23 1 -0.28 -0.17 -0.00 0.28 0.17 0.00 -0.24 -0.14 0.00 24 1 -0.01 0.42 0.00 0.01 -0.42 0.00 0.01 -0.33 -0.00 25 1 -0.24 0.13 -0.00 0.25 -0.14 0.00 0.10 -0.05 0.00 26 1 0.01 -0.01 0.00 0.05 -0.04 -0.00 -0.05 0.04 0.00 70 71 72 BU BU AG Frequencies -- 3202.9935 3210.5920 3210.9534 Red. masses -- 1.0929 1.0975 1.0974 Frc consts -- 6.6061 6.6654 6.6664 IR Inten -- 74.3942 55.3156 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 5 6 0.00 -0.03 -0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 6 6 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.03 -0.02 0.00 7 6 0.01 -0.01 0.00 -0.03 0.02 -0.00 -0.03 0.02 0.00 8 6 0.00 -0.04 0.00 0.00 0.03 -0.00 0.00 0.03 0.00 9 1 -0.02 0.50 0.00 0.01 -0.32 -0.00 0.01 -0.32 -0.00 10 1 -0.16 0.08 0.00 0.30 -0.17 -0.00 0.30 -0.17 -0.00 11 1 0.23 0.14 0.00 0.37 0.22 -0.00 0.36 0.22 0.00 12 1 -0.01 0.34 -0.00 -0.01 0.28 0.00 -0.01 0.29 -0.00 13 1 -0.12 0.07 -0.00 -0.08 0.04 0.00 -0.09 0.05 0.00 14 1 -0.06 0.05 0.00 0.02 -0.01 -0.00 -0.03 0.02 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 17 6 0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 0.03 0.00 18 6 -0.02 -0.01 0.00 -0.03 -0.02 -0.00 0.03 0.02 0.00 19 6 0.01 -0.01 -0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 20 6 0.00 -0.04 -0.00 0.00 0.03 0.00 -0.00 -0.03 0.00 21 1 -0.02 0.50 0.00 0.01 -0.32 -0.00 -0.01 0.32 -0.00 22 1 -0.16 0.08 0.00 0.30 -0.17 0.00 -0.30 0.17 -0.00 23 1 0.23 0.14 -0.00 0.37 0.22 0.00 -0.36 -0.22 0.00 24 1 -0.01 0.34 0.00 -0.01 0.28 -0.00 0.01 -0.29 -0.00 25 1 -0.12 0.07 0.00 -0.08 0.04 -0.00 0.09 -0.05 0.00 26 1 -0.06 0.05 -0.00 0.02 -0.01 0.00 0.03 -0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 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 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 180.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 664.661202 6906.173531 7570.834733 X 0.775240 -0.631667 0.000000 Y 0.631667 0.775240 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13031 0.01254 0.01144 Rotational constants (GHZ): 2.71528 0.26132 0.23838 Zero-point vibrational energy 565288.4 (Joules/Mol) 135.10716 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.04 84.35 98.26 116.75 296.63 (Kelvin) 319.95 413.89 414.20 593.84 595.43 681.19 687.31 782.76 793.64 910.79 915.96 942.19 1008.20 1015.44 1084.16 1127.02 1204.41 1219.89 1222.35 1265.73 1275.02 1322.07 1337.56 1383.72 1385.37 1420.35 1427.45 1458.09 1460.25 1460.66 1522.49 1525.67 1601.76 1605.99 1716.55 1716.95 1750.67 1754.06 1759.62 1821.15 1879.60 1936.87 1968.02 1975.48 1987.87 1996.51 2148.94 2161.59 2219.61 2231.31 2345.92 2353.99 2381.69 2394.16 2454.72 4539.33 4550.35 4569.36 4569.44 4579.70 4580.40 4594.15 4594.72 4607.99 4608.39 4619.33 4619.85 Zero-point correction= 0.215307 (Hartree/Particle) Thermal correction to Energy= 0.226643 Thermal correction to Enthalpy= 0.227588 Thermal correction to Gibbs Free Energy= 0.175425 Sum of electronic and zero-point Energies= -540.494672 Sum of electronic and thermal Energies= -540.483335 Sum of electronic and thermal Enthalpies= -540.482391 Sum of electronic and thermal Free Energies= -540.534553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.221 44.533 109.785 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.472 Rotational 0.889 2.981 30.542 Vibrational 140.443 38.571 37.771 Vibration 1 0.593 1.987 9.167 Vibration 2 0.596 1.974 4.503 Vibration 3 0.598 1.969 4.202 Vibration 4 0.600 1.962 3.863 Vibration 5 0.641 1.831 2.077 Vibration 6 0.648 1.807 1.940 Vibration 7 0.685 1.697 1.488 Vibration 8 0.685 1.696 1.486 Vibration 9 0.777 1.443 0.917 Vibration 10 0.777 1.440 0.913 Vibration 11 0.830 1.309 0.728 Vibration 12 0.834 1.300 0.716 Vibration 13 0.899 1.153 0.557 Vibration 14 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.204177D-80 -80.689994 -185.795577 Total V=0 0.220926D+19 18.344247 42.239189 Vib (Bot) 0.203703D-94 -94.691002 -218.034091 Vib (Bot) 1 0.370663D+02 1.568979 3.612708 Vib (Bot) 2 0.352311D+01 0.546927 1.259345 Vib (Bot) 3 0.302072D+01 0.480111 1.105495 Vib (Bot) 4 0.253745D+01 0.404398 0.931160 Vib (Bot) 5 0.964834D+00 -0.015547 -0.035799 Vib (Bot) 6 0.888608D+00 -0.051290 -0.118099 Vib (Bot) 7 0.665619D+00 -0.176774 -0.407037 Vib (Bot) 8 0.665035D+00 -0.177156 -0.407916 Vib (Bot) 9 0.427774D+00 -0.368785 -0.849159 Vib (Bot) 10 0.426271D+00 -0.370314 -0.852680 Vib (Bot) 11 0.355230D+00 -0.449491 -1.034991 Vib (Bot) 12 0.350791D+00 -0.454951 -1.047564 Vib (Bot) 13 0.290098D+00 -0.537455 -1.237537 Vib (Bot) 14 0.284061D+00 -0.546588 -1.258566 Vib (V=0) 0.220413D+05 4.343238 10.000674 Vib (V=0) 1 0.375697D+02 1.574837 3.626197 Vib (V=0) 2 0.405842D+01 0.608357 1.400793 Vib (V=0) 3 0.356182D+01 0.551672 1.270272 Vib (V=0) 4 0.308624D+01 0.489430 1.126955 Vib (V=0) 5 0.158669D+01 0.200493 0.461653 Vib (V=0) 6 0.151962D+01 0.181735 0.418460 Vib (V=0) 7 0.133250D+01 0.124666 0.287054 Vib (V=0) 8 0.133203D+01 0.124513 0.286703 Vib (V=0) 9 0.115802D+01 0.063716 0.146712 Vib (V=0) 10 0.115704D+01 0.063350 0.145869 Vib (V=0) 11 0.111334D+01 0.046628 0.107366 Vib (V=0) 12 0.111078D+01 0.045629 0.105064 Vib (V=0) 13 0.107806D+01 0.032644 0.075166 Vib (V=0) 14 0.107506D+01 0.031432 0.072374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949954D+08 7.977702 18.369339 Rotational 0.105513D+07 6.023306 13.869176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000125 -0.000000000 -0.000192593 2 6 -0.000000125 0.000000000 0.000192593 3 6 -0.000085160 -0.000000000 -0.000064602 4 6 -0.000033839 -0.000000000 0.000005896 5 6 0.000062903 0.000000000 0.000013481 6 6 0.000011662 0.000000000 0.000067428 7 6 -0.000007032 -0.000000000 -0.000031933 8 6 0.000022606 -0.000000000 -0.000046783 9 1 -0.000020171 -0.000000000 -0.000017440 10 1 0.000000508 -0.000000000 -0.000002595 11 1 -0.000000993 0.000000000 0.000008697 12 1 0.000002096 0.000000000 0.000013585 13 1 -0.000007385 -0.000000000 -0.000005764 14 1 -0.000021240 -0.000000000 -0.000037279 15 6 0.000085160 0.000000000 0.000064602 16 6 0.000033839 0.000000000 -0.000005896 17 6 -0.000062903 -0.000000000 -0.000013481 18 6 -0.000011662 -0.000000000 -0.000067428 19 6 0.000007032 0.000000000 0.000031933 20 6 -0.000022606 0.000000000 0.000046783 21 1 0.000020171 0.000000000 0.000017440 22 1 -0.000000508 0.000000000 0.000002595 23 1 0.000000993 -0.000000000 -0.000008697 24 1 -0.000002096 -0.000000000 -0.000013585 25 1 0.000007385 0.000000000 0.000005764 26 1 0.000021240 0.000000000 0.000037279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192593 RMS 0.000040887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102749 RMS 0.000027879 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 --- 0.00018 0.00131 0.01599 0.01608 0.01700 Eigenvalues --- 0.01707 0.01782 0.01784 0.02107 0.02199 Eigenvalues --- 0.02305 0.02306 0.02321 0.02398 0.02493 Eigenvalues --- 0.02558 0.02638 0.02675 0.02692 0.02714 Eigenvalues --- 0.02792 0.02812 0.02859 0.11066 0.11072 Eigenvalues --- 0.11359 0.11714 0.12075 0.12098 0.12309 Eigenvalues --- 0.12508 0.12522 0.13070 0.13175 0.14114 Eigenvalues --- 0.16963 0.17941 0.19333 0.19386 0.19429 Eigenvalues --- 0.19493 0.19932 0.20204 0.23162 0.24129 Eigenvalues --- 0.29897 0.29936 0.32977 0.34287 0.35512 Eigenvalues --- 0.35635 0.35710 0.35766 0.35971 0.35973 Eigenvalues --- 0.36038 0.36047 0.36219 0.36225 0.36887 Eigenvalues --- 0.37424 0.41909 0.41935 0.42745 0.43211 Eigenvalues --- 0.46593 0.46598 0.47072 0.47181 0.51269 Eigenvalues --- 0.51314 0.59037 Angle between quadratic step and forces= 22.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037884 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-11 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54837 0.00008 0.00000 0.00024 0.00024 2.54862 R2 2.77048 -0.00008 0.00000 -0.00023 -0.00023 2.77024 R3 2.05824 -0.00001 0.00000 -0.00006 -0.00006 2.05818 R4 2.77048 -0.00008 0.00000 -0.00023 -0.00023 2.77024 R5 2.05824 -0.00001 0.00000 -0.00006 -0.00006 2.05818 R6 2.66008 0.00003 0.00000 0.00005 0.00005 2.66013 R7 2.66298 0.00002 0.00000 0.00014 0.00014 2.66312 R8 2.63303 0.00007 0.00000 0.00016 0.00016 2.63320 R9 2.05560 0.00000 0.00000 0.00001 0.00001 2.05561 R10 2.63657 -0.00001 0.00000 -0.00005 -0.00005 2.63651 R11 2.05386 0.00001 0.00000 0.00004 0.00004 2.05390 R12 2.64267 0.00007 0.00000 0.00017 0.00017 2.64284 R13 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R14 2.62866 0.00002 0.00000 -0.00001 -0.00001 2.62866 R15 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R16 2.05222 0.00002 0.00000 0.00002 0.00002 2.05224 R17 2.66008 0.00003 0.00000 0.00005 0.00005 2.66013 R18 2.66298 0.00002 0.00000 0.00014 0.00014 2.66312 R19 2.63303 0.00007 0.00000 0.00016 0.00016 2.63320 R20 2.05560 0.00000 0.00000 0.00001 0.00001 2.05561 R21 2.63657 -0.00001 0.00000 -0.00005 -0.00005 2.63651 R22 2.05386 0.00001 0.00000 0.00004 0.00004 2.05390 R23 2.64267 0.00007 0.00000 0.00017 0.00017 2.64284 R24 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R25 2.62866 0.00002 0.00000 -0.00001 -0.00001 2.62866 R26 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R27 2.05222 0.00002 0.00000 0.00002 0.00002 2.05224 A1 2.22033 -0.00010 0.00000 -0.00044 -0.00044 2.21989 A2 2.07221 0.00001 0.00000 -0.00011 -0.00011 2.07210 A3 1.99065 0.00010 0.00000 0.00055 0.00055 1.99119 A4 2.22033 -0.00010 0.00000 -0.00044 -0.00044 2.21989 A5 2.07221 0.00001 0.00000 -0.00011 -0.00011 2.07210 A6 1.99065 0.00010 0.00000 0.00055 0.00055 1.99119 A7 2.07062 0.00006 0.00000 0.00021 0.00021 2.07082 A8 2.15859 -0.00006 0.00000 -0.00018 -0.00018 2.15840 A9 2.05398 0.00001 0.00000 -0.00003 -0.00003 2.05396 A10 2.11880 -0.00000 0.00000 0.00002 0.00002 2.11882 A11 2.07635 -0.00001 0.00000 -0.00007 -0.00007 2.07628 A12 2.08803 0.00001 0.00000 0.00005 0.00005 2.08809 A13 2.09574 0.00000 0.00000 0.00002 0.00002 2.09576 A14 2.08977 0.00000 0.00000 -0.00002 -0.00002 2.08976 A15 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A16 2.08340 -0.00001 0.00000 -0.00005 -0.00005 2.08334 A17 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A18 2.09891 0.00001 0.00000 0.00006 0.00006 2.09897 A19 2.10322 0.00002 0.00000 0.00007 0.00007 2.10330 A20 2.09372 -0.00001 0.00000 -0.00004 -0.00004 2.09368 A21 2.08625 -0.00001 0.00000 -0.00004 -0.00004 2.08621 A22 2.11122 -0.00001 0.00000 -0.00003 -0.00003 2.11119 A23 2.09346 -0.00002 0.00000 -0.00009 -0.00009 2.09337 A24 2.07850 0.00003 0.00000 0.00012 0.00012 2.07862 A25 2.07062 0.00006 0.00000 0.00021 0.00021 2.07082 A26 2.15859 -0.00006 0.00000 -0.00018 -0.00018 2.15840 A27 2.05398 0.00001 0.00000 -0.00003 -0.00003 2.05396 A28 2.11880 -0.00000 0.00000 0.00002 0.00002 2.11882 A29 2.07635 -0.00001 0.00000 -0.00007 -0.00007 2.07628 A30 2.08803 0.00001 0.00000 0.00005 0.00005 2.08809 A31 2.09574 0.00000 0.00000 0.00002 0.00002 2.09576 A32 2.08977 0.00000 0.00000 -0.00002 -0.00002 2.08976 A33 2.09767 -0.00000 0.00000 -0.00000 -0.00000 2.09767 A34 2.08340 -0.00001 0.00000 -0.00005 -0.00005 2.08334 A35 2.10087 -0.00000 0.00000 -0.00000 -0.00000 2.10087 A36 2.09891 0.00001 0.00000 0.00006 0.00006 2.09897 A37 2.10322 0.00002 0.00000 0.00007 0.00007 2.10330 A38 2.09372 -0.00001 0.00000 -0.00004 -0.00004 2.09368 A39 2.08625 -0.00001 0.00000 -0.00004 -0.00004 2.08621 A40 2.11122 -0.00001 0.00000 -0.00003 -0.00003 2.11119 A41 2.09346 -0.00002 0.00000 -0.00009 -0.00009 2.09337 A42 2.07850 0.00003 0.00000 0.00012 0.00012 2.07862 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.857615D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3485 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.4661 -DE/DX = -0.0001 ! ! R3 R(1,26) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4661 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0892 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4092 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3984 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.391 -DE/DX = 0.0 ! ! R15 R(7,10) 1.087 -DE/DX = 0.0 ! ! R16 R(8,9) 1.086 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4077 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4092 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3933 -DE/DX = 0.0001 ! ! R20 R(16,25) 1.0878 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3952 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0869 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3984 -DE/DX = 0.0001 ! ! R24 R(18,23) 1.0865 -DE/DX = 0.0 ! ! R25 R(19,20) 1.391 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,15) 127.2155 -DE/DX = -0.0001 ! ! A2 A(2,1,26) 118.7289 -DE/DX = 0.0 ! ! A3 A(15,1,26) 114.0557 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 127.2155 -DE/DX = -0.0001 ! ! A5 A(1,2,14) 118.7289 -DE/DX = 0.0 ! ! A6 A(3,2,14) 114.0557 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 118.6375 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 123.6778 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 117.6847 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.3985 -DE/DX = 0.0 ! ! A11 A(3,4,13) 118.966 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.6355 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.077 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.7352 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1878 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.3699 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.3712 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.2589 -DE/DX = 0.0 ! ! A19 A(6,7,8) 120.5058 -DE/DX = 0.0 ! ! A20 A(6,7,10) 119.961 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.5332 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.9642 -DE/DX = 0.0 ! ! A23 A(3,8,9) 119.9466 -DE/DX = 0.0 ! ! A24 A(7,8,9) 119.0892 -DE/DX = 0.0 ! ! A25 A(1,15,16) 118.6375 -DE/DX = 0.0001 ! ! A26 A(1,15,20) 123.6778 -DE/DX = -0.0001 ! ! A27 A(16,15,20) 117.6847 -DE/DX = 0.0 ! ! A28 A(15,16,17) 121.3985 -DE/DX = 0.0 ! ! A29 A(15,16,25) 118.966 -DE/DX = 0.0 ! ! A30 A(17,16,25) 119.6355 -DE/DX = 0.0 ! ! A31 A(16,17,18) 120.077 -DE/DX = 0.0 ! ! A32 A(16,17,24) 119.7352 -DE/DX = 0.0 ! ! A33 A(18,17,24) 120.1878 -DE/DX = 0.0 ! ! A34 A(17,18,19) 119.3699 -DE/DX = 0.0 ! ! A35 A(17,18,23) 120.3712 -DE/DX = 0.0 ! ! A36 A(19,18,23) 120.2589 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.5058 -DE/DX = 0.0 ! ! A38 A(18,19,22) 119.961 -DE/DX = 0.0 ! ! A39 A(20,19,22) 119.5332 -DE/DX = 0.0 ! ! A40 A(15,20,19) 120.9642 -DE/DX = 0.0 ! ! A41 A(15,20,21) 119.9466 -DE/DX = 0.0 ! ! A42 A(19,20,21) 119.0892 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,15,20) 0.0 -DE/DX = 0.0 ! ! D7 D(26,1,15,16) 0.0 -DE/DX = 0.0 ! ! D8 D(26,1,15,20) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D31 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(1,15,16,17) 180.0 -DE/DX = 0.0 ! ! D38 D(1,15,16,25) 0.0 -DE/DX = 0.0 ! ! D39 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D40 D(20,15,16,25) 180.0 -DE/DX = 0.0 ! ! D41 D(1,15,20,19) 180.0 -DE/DX = 0.0 ! ! D42 D(1,15,20,21) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D44 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D46 D(15,16,17,24) 180.0 -DE/DX = 0.0 ! ! D47 D(25,16,17,18) 180.0 -DE/DX = 0.0 ! ! D48 D(25,16,17,24) 0.0 -DE/DX = 0.0 ! ! D49 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D50 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D51 D(24,17,18,19) 180.0 -DE/DX = 0.0 ! ! D52 D(24,17,18,23) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D54 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D56 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D59 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D60 D(22,19,20,21) 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 0.164943D+03 0.244420D+02 0.271954D+02 aniso 0.223323D+03 0.330930D+02 0.368210D+02 xx 0.233659D+03 0.346247D+02 0.385251D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.460403D+02 0.682246D+01 0.759101D+01 zx 0.770397D+02 0.114161D+02 0.127021D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.215130D+03 0.318790D+02 0.354702D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C14H12 trans stilbene\\0,1\C,-0.096734431,0.,-0.0127956543\C,0.09 6734431,0.,1.3217956543\C,1.3793995392,0.,2.0318242457\C,1.3713035475, 0.,3.4394524139\C,2.5564154943,0.,4.1721934109\C,3.7860786783,0.,3.512 9926797\C,3.8147547248,0.,2.1148437707\C,2.6310065259,0.,1.3842960126\ H,2.6801088086,0.,0.299417869\H,4.7674144562,0.,1.5914164162\H,4.71316 44814,0.,4.0796399243\H,2.5186211514,0.,5.2583918831\H,0.4165841856,0. ,3.9607716667\H,-0.7733765731,0.,1.9769302766\C,-1.3793995392,0.,-0.72 28242457\C,-1.3713035475,0.,-2.1304524139\C,-2.5564154943,0.,-2.863193 4109\C,-3.7860786783,0.,-2.2039926797\C,-3.8147547248,0.,-0.8058437707 \C,-2.6310065259,0.,-0.0752960126\H,-2.6801088086,0.,1.009582131\H,-4. 7674144562,0.,-0.2824164162\H,-4.7131644814,0.,-2.7706399243\H,-2.5186 211514,0.,-3.9493918831\H,-0.4165841856,0.,-2.6517716667\H,0.773376573 1,0.,-0.6679302766\\Version=ES64L-G16RevC.01\State=1-AG\HF=-540.709978 5\RMSD=3.636e-09\RMSF=4.089e-05\ZeroPoint=0.215307\Thermal=0.2266434\E Tot=-540.4833351\HTot=-540.4823909\GTot=-540.5345531\Dipole=0.,0.,0.\D ipoleDeriv=0.206174,0.,0.0440817,0.,-0.1312605,0.,-0.1399594,0.,-0.011 5801,0.206174,0.,0.0440816,0.,-0.1312605,0.,-0.1399593,0.,-0.0115801,0 .1773694,0.,0.2318418,0.,0.0697523,0.,0.2551418,0.,0.1439366,-0.044058 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I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 19 minutes 0.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.6 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 15:24:47 2020.