Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124486/Gau-32766.inp" -scrdir="/scratch/webmo-13362/124486/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32767. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ----------- C8H8 cubane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 8 B10 9 A9 5 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 1 A11 2 D10 0 H 3 B13 4 A12 1 D11 0 H 2 B14 1 A13 4 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.55706 B2 1.55706 B3 1.55706 B4 1.55706 B5 1.55706 B6 1.11409 B7 1.55706 B8 1.55706 B9 1.11409 B10 1.11409 B11 1.11409 B12 1.11409 B13 1.11409 B14 1.11409 B15 1.11409 A1 90. A2 90. A3 90. A4 90. A5 125.26439 A6 90. A7 90. A8 125.26439 A9 125.26439 A10 125.26439 A11 125.26439 A12 125.26439 A13 125.26439 A14 125.26439 D1 0. D2 90. D3 90. D4 135. D5 0. D6 90. D7 135. D8 135. D9 -135. D10 -135. D11 -135. D12 135. D13 -135. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5571 estimate D2E/DX2 ! ! R2 R(1,4) 1.5571 estimate D2E/DX2 ! ! R3 R(1,6) 1.5571 estimate D2E/DX2 ! ! R4 R(1,16) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.5571 estimate D2E/DX2 ! ! R6 R(2,8) 1.5571 estimate D2E/DX2 ! ! R7 R(2,15) 1.1141 estimate D2E/DX2 ! ! R8 R(3,4) 1.5571 estimate D2E/DX2 ! ! R9 R(3,9) 1.5571 estimate D2E/DX2 ! ! R10 R(3,14) 1.1141 estimate D2E/DX2 ! ! R11 R(4,5) 1.5571 estimate D2E/DX2 ! ! R12 R(4,13) 1.1141 estimate D2E/DX2 ! ! R13 R(5,6) 1.5571 estimate D2E/DX2 ! ! R14 R(5,9) 1.5571 estimate D2E/DX2 ! ! R15 R(5,12) 1.1141 estimate D2E/DX2 ! ! R16 R(6,7) 1.1141 estimate D2E/DX2 ! ! R17 R(6,8) 1.5571 estimate D2E/DX2 ! ! R18 R(8,9) 1.5571 estimate D2E/DX2 ! ! R19 R(8,11) 1.1141 estimate D2E/DX2 ! ! R20 R(9,10) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,16) 125.2644 estimate D2E/DX2 ! ! A4 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,16) 125.2644 estimate D2E/DX2 ! ! A6 A(6,1,16) 125.2644 estimate D2E/DX2 ! ! A7 A(1,2,3) 90.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 90.0 estimate D2E/DX2 ! ! A9 A(1,2,15) 125.2644 estimate D2E/DX2 ! ! A10 A(3,2,8) 90.0 estimate D2E/DX2 ! ! A11 A(3,2,15) 125.2644 estimate D2E/DX2 ! ! A12 A(8,2,15) 125.2644 estimate D2E/DX2 ! ! A13 A(2,3,4) 90.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 90.0 estimate D2E/DX2 ! ! A15 A(2,3,14) 125.2644 estimate D2E/DX2 ! ! A16 A(4,3,9) 90.0 estimate D2E/DX2 ! ! A17 A(4,3,14) 125.2644 estimate D2E/DX2 ! ! A18 A(9,3,14) 125.2644 estimate D2E/DX2 ! ! A19 A(1,4,3) 90.0 estimate D2E/DX2 ! ! A20 A(1,4,5) 90.0 estimate D2E/DX2 ! ! A21 A(1,4,13) 125.2644 estimate D2E/DX2 ! ! A22 A(3,4,5) 90.0 estimate D2E/DX2 ! ! A23 A(3,4,13) 125.2644 estimate D2E/DX2 ! ! A24 A(5,4,13) 125.2644 estimate D2E/DX2 ! ! A25 A(4,5,6) 90.0 estimate D2E/DX2 ! ! A26 A(4,5,9) 90.0 estimate D2E/DX2 ! ! A27 A(4,5,12) 125.2644 estimate D2E/DX2 ! ! A28 A(6,5,9) 90.0 estimate D2E/DX2 ! ! A29 A(6,5,12) 125.2644 estimate D2E/DX2 ! ! A30 A(9,5,12) 125.2644 estimate D2E/DX2 ! ! A31 A(1,6,5) 90.0 estimate D2E/DX2 ! ! A32 A(1,6,7) 125.2644 estimate D2E/DX2 ! ! A33 A(1,6,8) 90.0 estimate D2E/DX2 ! ! A34 A(5,6,7) 125.2644 estimate D2E/DX2 ! ! A35 A(5,6,8) 90.0 estimate D2E/DX2 ! ! A36 A(7,6,8) 125.2644 estimate D2E/DX2 ! ! A37 A(2,8,6) 90.0 estimate D2E/DX2 ! ! A38 A(2,8,9) 90.0 estimate D2E/DX2 ! ! A39 A(2,8,11) 125.2644 estimate D2E/DX2 ! ! A40 A(6,8,9) 90.0 estimate D2E/DX2 ! ! A41 A(6,8,11) 125.2644 estimate D2E/DX2 ! ! A42 A(9,8,11) 125.2644 estimate D2E/DX2 ! ! A43 A(3,9,5) 90.0 estimate D2E/DX2 ! ! A44 A(3,9,8) 90.0 estimate D2E/DX2 ! ! A45 A(3,9,10) 125.2644 estimate D2E/DX2 ! ! A46 A(5,9,8) 90.0 estimate D2E/DX2 ! ! A47 A(5,9,10) 125.2644 estimate D2E/DX2 ! ! A48 A(8,9,10) 125.2644 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -90.0 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 135.0 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 90.0 estimate D2E/DX2 ! ! D5 D(6,1,2,8) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,2,15) -135.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -135.0 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 135.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,4,5) 90.0 estimate D2E/DX2 ! ! D12 D(2,1,4,13) -135.0 estimate D2E/DX2 ! ! D13 D(6,1,4,3) -90.0 estimate D2E/DX2 ! ! D14 D(6,1,4,5) 0.0 estimate D2E/DX2 ! ! D15 D(6,1,4,13) 135.0 estimate D2E/DX2 ! ! D16 D(16,1,4,3) 135.0 estimate D2E/DX2 ! ! D17 D(16,1,4,5) -135.0 estimate D2E/DX2 ! ! D18 D(16,1,4,13) 0.0 estimate D2E/DX2 ! ! D19 D(2,1,6,5) -90.0 estimate D2E/DX2 ! ! D20 D(2,1,6,7) 135.0 estimate D2E/DX2 ! ! D21 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D22 D(4,1,6,5) 0.0 estimate D2E/DX2 ! ! D23 D(4,1,6,7) -135.0 estimate D2E/DX2 ! ! D24 D(4,1,6,8) 90.0 estimate D2E/DX2 ! ! D25 D(16,1,6,5) 135.0 estimate D2E/DX2 ! ! D26 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D27 D(16,1,6,8) -135.0 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D29 D(1,2,3,9) -90.0 estimate D2E/DX2 ! ! D30 D(1,2,3,14) 135.0 estimate D2E/DX2 ! ! D31 D(8,2,3,4) 90.0 estimate D2E/DX2 ! ! D32 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D33 D(8,2,3,14) -135.0 estimate D2E/DX2 ! ! D34 D(15,2,3,4) -135.0 estimate D2E/DX2 ! ! D35 D(15,2,3,9) 135.0 estimate D2E/DX2 ! ! D36 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D37 D(1,2,8,6) 0.0 estimate D2E/DX2 ! ! D38 D(1,2,8,9) 90.0 estimate D2E/DX2 ! ! D39 D(1,2,8,11) -135.0 estimate D2E/DX2 ! ! D40 D(3,2,8,6) -90.0 estimate D2E/DX2 ! ! D41 D(3,2,8,9) 0.0 estimate D2E/DX2 ! ! D42 D(3,2,8,11) 135.0 estimate D2E/DX2 ! ! D43 D(15,2,8,6) 135.0 estimate D2E/DX2 ! ! D44 D(15,2,8,9) -135.0 estimate D2E/DX2 ! ! D45 D(15,2,8,11) 0.0 estimate D2E/DX2 ! ! D46 D(2,3,4,1) 0.0 estimate D2E/DX2 ! ! D47 D(2,3,4,5) -90.0 estimate D2E/DX2 ! ! D48 D(2,3,4,13) 135.0 estimate D2E/DX2 ! ! D49 D(9,3,4,1) 90.0 estimate D2E/DX2 ! ! D50 D(9,3,4,5) 0.0 estimate D2E/DX2 ! ! D51 D(9,3,4,13) -135.0 estimate D2E/DX2 ! ! D52 D(14,3,4,1) -135.0 estimate D2E/DX2 ! ! D53 D(14,3,4,5) 135.0 estimate D2E/DX2 ! ! D54 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D55 D(2,3,9,5) 90.0 estimate D2E/DX2 ! ! D56 D(2,3,9,8) 0.0 estimate D2E/DX2 ! ! D57 D(2,3,9,10) -135.0 estimate D2E/DX2 ! ! D58 D(4,3,9,5) 0.0 estimate D2E/DX2 ! ! D59 D(4,3,9,8) -90.0 estimate D2E/DX2 ! ! D60 D(4,3,9,10) 135.0 estimate D2E/DX2 ! ! D61 D(14,3,9,5) -135.0 estimate D2E/DX2 ! ! D62 D(14,3,9,8) 135.0 estimate D2E/DX2 ! ! D63 D(14,3,9,10) 0.0 estimate D2E/DX2 ! ! D64 D(1,4,5,6) 0.0 estimate D2E/DX2 ! ! D65 D(1,4,5,9) -90.0 estimate D2E/DX2 ! ! D66 D(1,4,5,12) 135.0 estimate D2E/DX2 ! ! D67 D(3,4,5,6) 90.0 estimate D2E/DX2 ! ! D68 D(3,4,5,9) 0.0 estimate D2E/DX2 ! ! D69 D(3,4,5,12) -135.0 estimate D2E/DX2 ! ! D70 D(13,4,5,6) -135.0 estimate D2E/DX2 ! ! D71 D(13,4,5,9) 135.0 estimate D2E/DX2 ! ! D72 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D73 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D74 D(4,5,6,7) 135.0 estimate D2E/DX2 ! ! D75 D(4,5,6,8) -90.0 estimate D2E/DX2 ! ! D76 D(9,5,6,1) 90.0 estimate D2E/DX2 ! ! D77 D(9,5,6,7) -135.0 estimate D2E/DX2 ! ! D78 D(9,5,6,8) 0.0 estimate D2E/DX2 ! ! D79 D(12,5,6,1) -135.0 estimate D2E/DX2 ! ! D80 D(12,5,6,7) 0.0 estimate D2E/DX2 ! ! D81 D(12,5,6,8) 135.0 estimate D2E/DX2 ! ! D82 D(4,5,9,3) 0.0 estimate D2E/DX2 ! ! D83 D(4,5,9,8) 90.0 estimate D2E/DX2 ! ! D84 D(4,5,9,10) -135.0 estimate D2E/DX2 ! ! D85 D(6,5,9,3) -90.0 estimate D2E/DX2 ! ! D86 D(6,5,9,8) 0.0 estimate D2E/DX2 ! ! D87 D(6,5,9,10) 135.0 estimate D2E/DX2 ! ! D88 D(12,5,9,3) 135.0 estimate D2E/DX2 ! ! D89 D(12,5,9,8) -135.0 estimate D2E/DX2 ! ! D90 D(12,5,9,10) 0.0 estimate D2E/DX2 ! ! D91 D(1,6,8,2) 0.0 estimate D2E/DX2 ! ! D92 D(1,6,8,9) -90.0 estimate D2E/DX2 ! ! D93 D(1,6,8,11) 135.0 estimate D2E/DX2 ! ! D94 D(5,6,8,2) 90.0 estimate D2E/DX2 ! ! D95 D(5,6,8,9) 0.0 estimate D2E/DX2 ! ! D96 D(5,6,8,11) -135.0 estimate D2E/DX2 ! ! D97 D(7,6,8,2) -135.0 estimate D2E/DX2 ! ! D98 D(7,6,8,9) 135.0 estimate D2E/DX2 ! ! D99 D(7,6,8,11) 0.0 estimate D2E/DX2 ! ! D100 D(2,8,9,3) 0.0 estimate D2E/DX2 ! ! D101 D(2,8,9,5) -90.0 estimate D2E/DX2 ! ! D102 D(2,8,9,10) 135.0 estimate D2E/DX2 ! ! D103 D(6,8,9,3) 90.0 estimate D2E/DX2 ! ! D104 D(6,8,9,5) 0.0 estimate D2E/DX2 ! ! D105 D(6,8,9,10) -135.0 estimate D2E/DX2 ! ! D106 D(11,8,9,3) -135.0 estimate D2E/DX2 ! ! D107 D(11,8,9,5) 135.0 estimate D2E/DX2 ! ! D108 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 1.557059 3 6 0 1.557059 0.000000 1.557059 4 6 0 1.557059 0.000000 0.000000 5 6 0 1.557059 -1.557059 0.000000 6 6 0 0.000000 -1.557059 0.000000 7 1 0 -0.643220 -2.200279 -0.643220 8 6 0 0.000000 -1.557059 1.557059 9 6 0 1.557059 -1.557059 1.557059 10 1 0 2.200279 -2.200279 2.200279 11 1 0 -0.643220 -2.200279 2.200279 12 1 0 2.200279 -2.200279 -0.643220 13 1 0 2.200279 0.643220 -0.643220 14 1 0 2.200279 0.643220 2.200279 15 1 0 -0.643220 0.643220 2.200279 16 1 0 -0.643220 0.643220 -0.643220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557059 0.000000 3 C 2.202014 1.557059 0.000000 4 C 1.557059 2.202014 1.557059 0.000000 5 C 2.202014 2.696906 2.202014 1.557059 0.000000 6 C 1.557059 2.202014 2.696906 2.202014 1.557059 7 H 2.380901 3.177449 3.810995 3.177449 2.380901 8 C 2.202014 1.557059 2.202014 2.696906 2.202014 9 C 2.696906 2.202014 1.557059 2.202014 1.557059 10 H 3.810995 3.177449 2.380901 3.177449 2.380901 11 H 3.177449 2.380901 3.177449 3.810995 3.177449 12 H 3.177449 3.810995 3.177449 2.380901 1.114089 13 H 2.380901 3.177449 2.380901 1.114089 2.380901 14 H 3.177449 2.380901 1.114089 2.380901 3.177449 15 H 2.380901 1.114089 2.380901 3.177449 3.810995 16 H 1.114089 2.380901 3.177449 2.380901 3.177449 6 7 8 9 10 6 C 0.000000 7 H 1.114089 0.000000 8 C 1.557059 2.380901 0.000000 9 C 2.202014 3.177449 1.557059 0.000000 10 H 3.177449 4.021314 2.380901 1.114089 0.000000 11 H 2.380901 2.843498 1.114089 2.380901 2.843498 12 H 2.380901 2.843498 3.177449 2.380901 2.843498 13 H 3.177449 4.021314 3.810995 3.177449 4.021314 14 H 3.810995 4.925084 3.177449 2.380901 2.843498 15 H 3.177449 4.021314 2.380901 3.177449 4.021314 16 H 2.380901 2.843498 3.177449 3.810995 4.925084 11 12 13 14 15 11 H 0.000000 12 H 4.021314 0.000000 13 H 4.925084 2.843498 0.000000 14 H 4.021314 4.021314 2.843498 0.000000 15 H 2.843498 4.925084 4.021314 2.843498 0.000000 16 H 4.021314 4.021314 2.843498 4.021314 2.843498 16 16 H 0.000000 Stoichiometry C8H8 Framework group OH[4C3(HC.CH)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778530 0.778530 0.778530 2 6 0 0.778530 -0.778530 0.778530 3 6 0 0.778530 -0.778530 -0.778530 4 6 0 0.778530 0.778530 -0.778530 5 6 0 -0.778530 0.778530 -0.778530 6 6 0 -0.778530 0.778530 0.778530 7 1 0 -1.421749 1.421749 1.421749 8 6 0 -0.778530 -0.778530 0.778530 9 6 0 -0.778530 -0.778530 -0.778530 10 1 0 -1.421749 -1.421749 -1.421749 11 1 0 -1.421749 -1.421749 1.421749 12 1 0 -1.421749 1.421749 -1.421749 13 1 0 1.421749 1.421749 -1.421749 14 1 0 1.421749 -1.421749 -1.421749 15 1 0 1.421749 -1.421749 1.421749 16 1 0 1.421749 1.421749 1.421749 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3925384 3.3925384 3.3925384 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 17 symmetry adapted cartesian basis functions of B2G symmetry. There are 17 symmetry adapted cartesian basis functions of B3G symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 368.5832556470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 2 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= 136 RedAO= T EigKep= 4.32D-05 NBF= 17 17 17 17 17 17 17 17 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 17 17 17 17 17 17 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (A2U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (A1G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (EU) (EU) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (A2U) (T2G) (T2G) (T2G) (EU) (EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (A1G) (T2G) (T2G) (T2G) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EU) (EU) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EU) (EU) (A2U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=48930798. 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) = -309.457209207 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EU) (EU) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EU) (EU) (A2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EU) (EU) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EU) (EU) (A2U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.18052 -10.18035 -10.18035 -10.18035 -10.18018 Alpha occ. eigenvalues -- -10.18018 -10.18018 -10.18003 -0.94837 -0.72262 Alpha occ. eigenvalues -- -0.72262 -0.72262 -0.54981 -0.54981 -0.54981 Alpha occ. eigenvalues -- -0.52486 -0.45217 -0.43099 -0.43099 -0.41816 Alpha occ. eigenvalues -- -0.41816 -0.41816 -0.26880 -0.26880 -0.26880 Alpha occ. eigenvalues -- -0.25695 -0.25695 -0.25695 Alpha virt. eigenvalues -- 0.08012 0.08153 0.08153 0.08153 0.15782 Alpha virt. eigenvalues -- 0.15782 0.15782 0.17838 0.17847 0.17847 Alpha virt. eigenvalues -- 0.17847 0.20424 0.20424 0.20424 0.31534 Alpha virt. eigenvalues -- 0.31534 0.31534 0.34265 0.34265 0.48593 Alpha virt. eigenvalues -- 0.50675 0.50675 0.54586 0.54586 0.54586 Alpha virt. eigenvalues -- 0.56169 0.56169 0.56169 0.60429 0.63335 Alpha virt. eigenvalues -- 0.63335 0.63335 0.74447 0.74447 0.74447 Alpha virt. eigenvalues -- 0.78425 0.78425 0.78425 0.79778 0.79778 Alpha virt. eigenvalues -- 0.79778 0.81110 0.81110 0.83406 0.89067 Alpha virt. eigenvalues -- 0.89067 0.89067 0.90771 1.10730 1.10730 Alpha virt. eigenvalues -- 1.24923 1.24923 1.24923 1.28255 1.29716 Alpha virt. eigenvalues -- 1.34019 1.34019 1.34019 1.67117 1.67117 Alpha virt. eigenvalues -- 1.70300 1.70300 1.70300 1.85330 1.85330 Alpha virt. eigenvalues -- 1.85330 1.91209 1.91209 1.91209 1.93590 Alpha virt. eigenvalues -- 1.93590 1.93590 1.97383 1.97383 1.97383 Alpha virt. eigenvalues -- 2.02576 2.15630 2.15630 2.15630 2.31401 Alpha virt. eigenvalues -- 2.31401 2.31401 2.46198 2.46198 2.46198 Alpha virt. eigenvalues -- 2.55231 2.55231 2.55231 2.58008 2.58008 Alpha virt. eigenvalues -- 2.78828 2.78828 2.78828 2.82882 2.82882 Alpha virt. eigenvalues -- 2.82882 2.89610 2.89610 2.89978 3.42188 Alpha virt. eigenvalues -- 4.15492 4.39602 4.39602 4.39602 4.85471 Alpha virt. eigenvalues -- 4.85471 4.85471 6.32241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092800 0.339195 -0.080863 0.339195 -0.080863 0.339195 2 C 0.339195 5.092800 0.339195 -0.080863 -0.024193 -0.080863 3 C -0.080863 0.339195 5.092800 0.339195 -0.080863 -0.024193 4 C 0.339195 -0.080863 0.339195 5.092800 0.339195 -0.080863 5 C -0.080863 -0.024193 -0.080863 0.339195 5.092800 0.339195 6 C 0.339195 -0.080863 -0.024193 -0.080863 0.339195 5.092800 7 H -0.032583 0.008290 -0.000328 0.008290 -0.032583 0.340831 8 C -0.080863 0.339195 -0.080863 -0.024193 -0.080863 0.339195 9 C -0.024193 -0.080863 0.339195 -0.080863 0.339195 -0.080863 10 H -0.000328 0.008290 -0.032583 0.008290 -0.032583 0.008290 11 H 0.008290 -0.032583 0.008290 -0.000328 0.008290 -0.032583 12 H 0.008290 -0.000328 0.008290 -0.032583 0.340831 -0.032583 13 H -0.032583 0.008290 -0.032583 0.340831 -0.032583 0.008290 14 H 0.008290 -0.032583 0.340831 -0.032583 0.008290 -0.000328 15 H -0.032583 0.340831 -0.032583 0.008290 -0.000328 0.008290 16 H 0.340831 -0.032583 0.008290 -0.032583 0.008290 -0.032583 7 8 9 10 11 12 1 C -0.032583 -0.080863 -0.024193 -0.000328 0.008290 0.008290 2 C 0.008290 0.339195 -0.080863 0.008290 -0.032583 -0.000328 3 C -0.000328 -0.080863 0.339195 -0.032583 0.008290 0.008290 4 C 0.008290 -0.024193 -0.080863 0.008290 -0.000328 -0.032583 5 C -0.032583 -0.080863 0.339195 -0.032583 0.008290 0.340831 6 C 0.340831 0.339195 -0.080863 0.008290 -0.032583 -0.032583 7 H 0.634769 -0.032583 0.008290 -0.000347 -0.004215 -0.004215 8 C -0.032583 5.092800 0.339195 -0.032583 0.340831 0.008290 9 C 0.008290 0.339195 5.092800 0.340831 -0.032583 -0.032583 10 H -0.000347 -0.032583 0.340831 0.634769 -0.004215 -0.004215 11 H -0.004215 0.340831 -0.032583 -0.004215 0.634769 -0.000347 12 H -0.004215 0.008290 -0.032583 -0.004215 -0.000347 0.634769 13 H -0.000347 -0.000328 0.008290 -0.000347 0.000063 -0.004215 14 H 0.000063 0.008290 -0.032583 -0.004215 -0.000347 -0.000347 15 H -0.000347 -0.032583 0.008290 -0.000347 -0.004215 0.000063 16 H -0.004215 0.008290 -0.000328 0.000063 -0.000347 -0.000347 13 14 15 16 1 C -0.032583 0.008290 -0.032583 0.340831 2 C 0.008290 -0.032583 0.340831 -0.032583 3 C -0.032583 0.340831 -0.032583 0.008290 4 C 0.340831 -0.032583 0.008290 -0.032583 5 C -0.032583 0.008290 -0.000328 0.008290 6 C 0.008290 -0.000328 0.008290 -0.032583 7 H -0.000347 0.000063 -0.000347 -0.004215 8 C -0.000328 0.008290 -0.032583 0.008290 9 C 0.008290 -0.032583 0.008290 -0.000328 10 H -0.000347 -0.004215 -0.000347 0.000063 11 H 0.000063 -0.000347 -0.004215 -0.000347 12 H -0.004215 -0.000347 0.000063 -0.000347 13 H 0.634769 -0.004215 -0.000347 -0.004215 14 H -0.004215 0.634769 -0.004215 -0.000347 15 H -0.000347 -0.004215 0.634769 -0.004215 16 H -0.004215 -0.000347 -0.004215 0.634769 Mulliken charges: 1 1 C -0.111228 2 C -0.111228 3 C -0.111228 4 C -0.111228 5 C -0.111228 6 C -0.111228 7 H 0.111228 8 C -0.111228 9 C -0.111228 10 H 0.111228 11 H 0.111228 12 H 0.111228 13 H 0.111228 14 H 0.111228 15 H 0.111228 16 H 0.111228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 8 C 0.000000 9 C 0.000000 Electronic spatial extent (au): = 588.3736 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= -46.3812 YY= -46.3812 ZZ= -46.3812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.3517 YYYY= -271.3517 ZZZZ= -271.3517 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.2009 XXZZ= -85.2009 YYZZ= -85.2009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.685832556470D+02 E-N=-1.454004938461D+03 KE= 3.066660391431D+02 Symmetry AG KE= 4.049583492453D+01 Symmetry B1G KE= 3.759977107857D+01 Symmetry B2G KE= 3.759977107857D+01 Symmetry B3G KE= 3.759977107857D+01 Symmetry AU KE= 3.438315081241D+01 Symmetry B1U KE= 3.966258005683D+01 Symmetry B2U KE= 3.966258005683D+01 Symmetry B3U KE= 3.966258005683D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014140063 0.014140063 -0.014140063 2 6 -0.014140063 0.014140063 0.014140063 3 6 0.014140063 0.014140063 0.014140063 4 6 0.014140063 0.014140063 -0.014140063 5 6 0.014140063 -0.014140063 -0.014140063 6 6 -0.014140063 -0.014140063 -0.014140063 7 1 0.007707720 0.007707720 0.007707720 8 6 -0.014140063 -0.014140063 0.014140063 9 6 0.014140063 -0.014140063 0.014140063 10 1 -0.007707720 0.007707720 -0.007707720 11 1 0.007707720 0.007707720 -0.007707720 12 1 -0.007707720 0.007707720 0.007707720 13 1 -0.007707720 -0.007707720 0.007707720 14 1 -0.007707720 -0.007707720 -0.007707720 15 1 0.007707720 -0.007707720 -0.007707720 16 1 0.007707720 -0.007707720 0.007707720 ------------------------------------------------------------------- Cartesian Forces: Max 0.014140063 RMS 0.011387500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013350162 RMS 0.003304882 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02106 0.02106 0.02139 0.02139 0.02139 Eigenvalues --- 0.02746 0.02746 0.02746 0.03384 0.03384 Eigenvalues --- 0.03384 0.03409 0.03409 0.04124 0.04124 Eigenvalues --- 0.04124 0.04173 0.04173 0.11051 0.11051 Eigenvalues --- 0.11051 0.11115 0.12463 0.12463 0.12463 Eigenvalues --- 0.20540 0.20540 0.20540 0.20546 0.20546 Eigenvalues --- 0.20546 0.27060 0.27060 0.27060 0.32171 Eigenvalues --- 0.32171 0.32171 0.32171 0.32171 0.32171 Eigenvalues --- 0.32171 0.32171 RFO step: Lambda=-6.14306476D-03 EMin= 2.10620145D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00613918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R2 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R3 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R4 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R5 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R6 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R7 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R8 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R9 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R10 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R11 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R12 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R13 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R14 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R15 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R16 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R17 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R18 2.94242 0.00643 0.00000 0.02324 0.02324 2.96566 R19 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 R20 2.10532 -0.01335 0.00000 -0.04072 -0.04072 2.06460 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A6 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A12 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A15 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A16 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A17 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A18 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A21 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A22 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A23 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A24 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A26 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A27 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A29 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A30 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A31 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A32 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A33 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A34 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A35 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A36 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A37 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A38 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A39 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A40 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A41 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A42 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A43 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A44 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A45 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A46 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A47 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A48 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D7 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D8 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D12 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D13 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D16 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D17 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D20 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D24 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D25 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D30 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D31 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D34 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D35 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D39 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D40 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D43 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D44 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.57080 D66 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D67 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D70 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D71 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D75 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D76 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D77 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D84 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D85 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D88 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D89 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D93 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D94 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D97 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D98 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D102 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D103 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D106 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D107 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013350 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.011888 0.001800 NO RMS Displacement 0.006139 0.001200 NO Predicted change in Energy=-3.132190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006150 0.006150 -0.006150 2 6 0 -0.006150 0.006150 1.563209 3 6 0 1.563209 0.006150 1.563209 4 6 0 1.563209 0.006150 -0.006150 5 6 0 1.563209 -1.563209 -0.006150 6 6 0 -0.006150 -1.563209 -0.006150 7 1 0 -0.636929 -2.193988 -0.636929 8 6 0 -0.006150 -1.563209 1.563209 9 6 0 1.563209 -1.563209 1.563209 10 1 0 2.193988 -2.193988 2.193988 11 1 0 -0.636929 -2.193988 2.193988 12 1 0 2.193988 -2.193988 -0.636929 13 1 0 2.193988 0.636929 -0.636929 14 1 0 2.193988 0.636929 2.193988 15 1 0 -0.636929 0.636929 2.193988 16 1 0 -0.636929 0.636929 -0.636929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569359 0.000000 3 C 2.219409 1.569359 0.000000 4 C 1.569359 2.219409 1.569359 0.000000 5 C 2.219409 2.718210 2.219409 1.569359 0.000000 6 C 1.569359 2.219409 2.718210 2.219409 1.569359 7 H 2.374104 3.174759 3.810750 3.174759 2.374104 8 C 2.219409 1.569359 2.219409 2.718210 2.219409 9 C 2.718210 2.219409 1.569359 2.219409 1.569359 10 H 3.810750 3.174759 2.374104 3.174759 2.374104 11 H 3.174759 2.374104 3.174759 3.810750 3.174759 12 H 3.174759 3.810750 3.174759 2.374104 1.092541 13 H 2.374104 3.174759 2.374104 1.092541 2.374104 14 H 3.174759 2.374104 1.092541 2.374104 3.174759 15 H 2.374104 1.092541 2.374104 3.174759 3.810750 16 H 1.092541 2.374104 3.174759 2.374104 3.174759 6 7 8 9 10 6 C 0.000000 7 H 1.092541 0.000000 8 C 1.569359 2.374104 0.000000 9 C 2.219409 3.174759 1.569359 0.000000 10 H 3.174759 4.003521 2.374104 1.092541 0.000000 11 H 2.374104 2.830917 1.092541 2.374104 2.830917 12 H 2.374104 2.830917 3.174759 2.374104 2.830917 13 H 3.174759 4.003521 3.810750 3.174759 4.003521 14 H 3.810750 4.903291 3.174759 2.374104 2.830917 15 H 3.174759 4.003521 2.374104 3.174759 4.003521 16 H 2.374104 2.830917 3.174759 3.810750 4.903291 11 12 13 14 15 11 H 0.000000 12 H 4.003521 0.000000 13 H 4.903291 2.830917 0.000000 14 H 4.003521 4.003521 2.830917 0.000000 15 H 2.830917 4.903291 4.003521 2.830917 0.000000 16 H 4.003521 4.003521 2.830917 4.003521 2.830917 16 16 H 0.000000 Stoichiometry C8H8 Framework group OH[4C3(HC.CH)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784680 0.784680 0.784680 2 6 0 0.784680 -0.784680 0.784680 3 6 0 0.784680 -0.784680 -0.784680 4 6 0 0.784680 0.784680 -0.784680 5 6 0 -0.784680 0.784680 -0.784680 6 6 0 -0.784680 0.784680 0.784680 7 1 0 -1.415458 1.415458 1.415458 8 6 0 -0.784680 -0.784680 0.784680 9 6 0 -0.784680 -0.784680 -0.784680 10 1 0 -1.415458 -1.415458 -1.415458 11 1 0 -1.415458 -1.415458 1.415458 12 1 0 -1.415458 1.415458 -1.415458 13 1 0 1.415458 1.415458 -1.415458 14 1 0 1.415458 -1.415458 -1.415458 15 1 0 1.415458 -1.415458 1.415458 16 1 0 1.415458 1.415458 1.415458 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3574243 3.3574243 3.3574243 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 17 symmetry adapted cartesian basis functions of B2G symmetry. There are 17 symmetry adapted cartesian basis functions of B3G symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 366.9783677761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 2 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= 136 RedAO= T EigKep= 4.52D-05 NBF= 17 17 17 17 17 17 17 17 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 17 17 17 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124486/Gau-32767.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 (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (A1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (A2U) (A2U) (EU) (EU) (A2U) (EU) (EU) (A2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=48930798. 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) = -309.460458226 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0091 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 -0.000755355 0.000755355 -0.000755355 2 6 -0.000755355 0.000755355 0.000755355 3 6 0.000755355 0.000755355 0.000755355 4 6 0.000755355 0.000755355 -0.000755355 5 6 0.000755355 -0.000755355 -0.000755355 6 6 -0.000755355 -0.000755355 -0.000755355 7 1 0.000230641 0.000230641 0.000230641 8 6 -0.000755355 -0.000755355 0.000755355 9 6 0.000755355 -0.000755355 0.000755355 10 1 -0.000230641 0.000230641 -0.000230641 11 1 0.000230641 0.000230641 -0.000230641 12 1 -0.000230641 0.000230641 0.000230641 13 1 -0.000230641 -0.000230641 0.000230641 14 1 -0.000230641 -0.000230641 -0.000230641 15 1 0.000230641 -0.000230641 -0.000230641 16 1 0.000230641 -0.000230641 0.000230641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755355 RMS 0.000558460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524714 RMS 0.000161326 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-03 DEPred=-3.13D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2158D-01 Trust test= 1.04D+00 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02106 0.02106 0.02140 0.02140 0.02140 Eigenvalues --- 0.02747 0.02747 0.02747 0.03384 0.03384 Eigenvalues --- 0.03384 0.03409 0.03409 0.04124 0.04124 Eigenvalues --- 0.04124 0.04172 0.04172 0.11057 0.11057 Eigenvalues --- 0.11057 0.11115 0.12526 0.12526 0.12526 Eigenvalues --- 0.20601 0.20601 0.20601 0.20607 0.20607 Eigenvalues --- 0.20607 0.26249 0.27060 0.27060 0.32171 Eigenvalues --- 0.32171 0.32171 0.32171 0.32171 0.32171 Eigenvalues --- 0.32171 0.32309 RFO step: Lambda=-3.73733309D-06 EMin= 2.10620145D-02 Quartic linear search produced a step of 0.04522. Iteration 1 RMS(Cart)= 0.00037797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.97D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R2 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R3 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R4 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R5 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R6 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R7 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R8 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R9 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R10 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R11 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R12 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R13 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R14 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R15 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R16 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R17 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R18 2.96566 0.00052 0.00105 0.00092 0.00197 2.96763 R19 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 R20 2.06460 -0.00040 -0.00184 0.00063 -0.00121 2.06339 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A6 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A12 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A15 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A16 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A17 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A18 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A21 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A22 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A23 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A24 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A26 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A27 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A29 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A30 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A31 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A32 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A33 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A34 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A35 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A36 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A37 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A38 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A39 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A40 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A41 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A42 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A43 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A44 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A45 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A46 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A47 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A48 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D7 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D8 2.35619 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0.00000 0.00000 0.00000 0.00000 -1.57080 D66 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D67 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D70 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D71 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D75 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D76 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D77 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D84 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D85 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D88 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D89 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D93 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D94 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D97 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D98 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D102 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D103 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D106 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D107 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-8.402471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006670 0.006670 -0.006670 2 6 0 -0.006670 0.006670 1.563730 3 6 0 1.563730 0.006670 1.563730 4 6 0 1.563730 0.006670 -0.006670 5 6 0 1.563730 -1.563730 -0.006670 6 6 0 -0.006670 -1.563730 -0.006670 7 1 0 -0.637078 -2.194137 -0.637078 8 6 0 -0.006670 -1.563730 1.563730 9 6 0 1.563730 -1.563730 1.563730 10 1 0 2.194137 -2.194137 2.194137 11 1 0 -0.637078 -2.194137 2.194137 12 1 0 2.194137 -2.194137 -0.637078 13 1 0 2.194137 0.637078 -0.637078 14 1 0 2.194137 0.637078 2.194137 15 1 0 -0.637078 0.637078 2.194137 16 1 0 -0.637078 0.637078 -0.637078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570400 0.000000 3 C 2.220881 1.570400 0.000000 4 C 1.570400 2.220881 1.570400 0.000000 5 C 2.220881 2.720013 2.220881 1.570400 0.000000 6 C 1.570400 2.220881 2.720013 2.220881 1.570400 7 H 2.374528 3.175614 3.811911 3.175614 2.374528 8 C 2.220881 1.570400 2.220881 2.720013 2.220881 9 C 2.720013 2.220881 1.570400 2.220881 1.570400 10 H 3.811911 3.175614 2.374528 3.175614 2.374528 11 H 3.175614 2.374528 3.175614 3.811911 3.175614 12 H 3.175614 3.811911 3.175614 2.374528 1.091898 13 H 2.374528 3.175614 2.374528 1.091898 2.374528 14 H 3.175614 2.374528 1.091898 2.374528 3.175614 15 H 2.374528 1.091898 2.374528 3.175614 3.811911 16 H 1.091898 2.374528 3.175614 2.374528 3.175614 6 7 8 9 10 6 C 0.000000 7 H 1.091898 0.000000 8 C 1.570400 2.374528 0.000000 9 C 2.220881 3.175614 1.570400 0.000000 10 H 3.175614 4.003944 2.374528 1.091898 0.000000 11 H 2.374528 2.831216 1.091898 2.374528 2.831216 12 H 2.374528 2.831216 3.175614 2.374528 2.831216 13 H 3.175614 4.003944 3.811911 3.175614 4.003944 14 H 3.811911 4.903810 3.175614 2.374528 2.831216 15 H 3.175614 4.003944 2.374528 3.175614 4.003944 16 H 2.374528 2.831216 3.175614 3.811911 4.903810 11 12 13 14 15 11 H 0.000000 12 H 4.003944 0.000000 13 H 4.903810 2.831216 0.000000 14 H 4.003944 4.003944 2.831216 0.000000 15 H 2.831216 4.903810 4.003944 2.831216 0.000000 16 H 4.003944 4.003944 2.831216 4.003944 2.831216 16 16 H 0.000000 Stoichiometry C8H8 Framework group OH[4C3(HC.CH)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785200 0.785200 0.785200 2 6 0 0.785200 -0.785200 0.785200 3 6 0 0.785200 -0.785200 -0.785200 4 6 0 0.785200 0.785200 -0.785200 5 6 0 -0.785200 0.785200 -0.785200 6 6 0 -0.785200 0.785200 0.785200 7 1 0 -1.415608 1.415608 1.415608 8 6 0 -0.785200 -0.785200 0.785200 9 6 0 -0.785200 -0.785200 -0.785200 10 1 0 -1.415608 -1.415608 -1.415608 11 1 0 -1.415608 -1.415608 1.415608 12 1 0 -1.415608 1.415608 -1.415608 13 1 0 1.415608 1.415608 -1.415608 14 1 0 1.415608 -1.415608 -1.415608 15 1 0 1.415608 -1.415608 1.415608 16 1 0 1.415608 1.415608 1.415608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3537762 3.3537762 3.3537762 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 17 symmetry adapted cartesian basis functions of B2G symmetry. There are 17 symmetry adapted cartesian basis functions of B3G symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 366.7939241936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 2 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= 136 RedAO= T EigKep= 4.54D-05 NBF= 17 17 17 17 17 17 17 17 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 17 17 17 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124486/Gau-32767.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 (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (A1G) (A1G) (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A1G) (A1G) (A1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (T2G) (T2G) (T2G) (T1G) (T2G) (T2G) (T1G) (T2G) (T2G) (T2G) (T2G) (T1G) (T2G) (T1G) (A2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (A2U) (A2U) (EU) (EU) (A2U) (EU) (EU) (A2U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U) (T1U) (T1U) (T1U) (T2U) (T1U) (T2U) (T1U) (T1U) (T1U) (T1U) Keep R1 ints in memory in symmetry-blocked form, NReq=48930798. 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) = -309.460466637 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0091 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 -0.000023637 0.000023637 -0.000023637 2 6 -0.000023637 0.000023637 0.000023637 3 6 0.000023637 0.000023637 0.000023637 4 6 0.000023637 0.000023637 -0.000023637 5 6 0.000023637 -0.000023637 -0.000023637 6 6 -0.000023637 -0.000023637 -0.000023637 7 1 -0.000000308 -0.000000308 -0.000000308 8 6 -0.000023637 -0.000023637 0.000023637 9 6 0.000023637 -0.000023637 0.000023637 10 1 0.000000308 -0.000000308 0.000000308 11 1 -0.000000308 -0.000000308 0.000000308 12 1 0.000000308 -0.000000308 -0.000000308 13 1 0.000000308 0.000000308 -0.000000308 14 1 0.000000308 0.000000308 0.000000308 15 1 -0.000000308 0.000000308 0.000000308 16 1 -0.000000308 0.000000308 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023637 RMS 0.000016715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023945 RMS 0.000006253 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.41D-06 DEPred=-8.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-03 DXNew= 7.0902D-01 2.2896D-02 Trust test= 1.00D+00 RLast= 7.63D-03 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.02106 0.02106 0.02140 0.02140 0.02140 Eigenvalues --- 0.02748 0.02748 0.02748 0.03384 0.03384 Eigenvalues --- 0.03384 0.03409 0.03409 0.04124 0.04124 Eigenvalues --- 0.04124 0.04172 0.04173 0.11057 0.11057 Eigenvalues --- 0.11057 0.11115 0.12532 0.12532 0.12532 Eigenvalues --- 0.20606 0.20606 0.20606 0.20612 0.20612 Eigenvalues --- 0.20612 0.25521 0.27060 0.27060 0.32171 Eigenvalues --- 0.32171 0.32171 0.32171 0.32171 0.32171 Eigenvalues --- 0.32171 0.33228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.36216036D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03566 -0.03566 Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.53D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R2 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R3 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R4 2.06339 0.00000 -0.00004 0.00004 0.00000 2.06339 R5 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R6 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R7 2.06339 0.00000 -0.00004 0.00004 0.00000 2.06339 R8 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R9 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R10 2.06339 0.00000 -0.00004 0.00004 0.00000 2.06339 R11 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R12 2.06339 0.00000 -0.00004 0.00004 0.00000 2.06339 R13 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R14 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R15 2.06339 0.00000 -0.00004 0.00004 0.00000 2.06339 R16 2.06339 0.00000 -0.00004 0.00004 0.00000 2.06339 R17 2.96763 0.00002 0.00007 0.00002 0.00009 2.96772 R18 2.96763 0.00002 0.00007 0.00002 0.00009 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0.00000 0.00000 -1.57080 D66 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D67 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D70 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D71 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D75 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D76 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D77 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D84 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D85 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D88 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D89 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D93 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D94 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D97 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D98 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D102 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D103 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D106 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D107 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.347983D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5704 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5704 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5704 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5704 -DE/DX = 0.0 ! ! R6 R(2,8) 1.5704 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5704 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5704 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5704 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5704 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5704 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0919 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5704 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5704 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0919 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,16) 125.2644 -DE/DX = 0.0 ! ! A4 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,16) 125.2644 -DE/DX = 0.0 ! ! A6 A(6,1,16) 125.2644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.0 -DE/DX = 0.0 ! ! A9 A(1,2,15) 125.2644 -DE/DX = 0.0 ! ! A10 A(3,2,8) 90.0 -DE/DX = 0.0 ! ! A11 A(3,2,15) 125.2644 -DE/DX = 0.0 ! ! A12 A(8,2,15) 125.2644 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.0 -DE/DX = 0.0 ! ! A14 A(2,3,9) 90.0 -DE/DX = 0.0 ! ! A15 A(2,3,14) 125.2644 -DE/DX = 0.0 ! ! A16 A(4,3,9) 90.0 -DE/DX = 0.0 ! ! A17 A(4,3,14) 125.2644 -DE/DX = 0.0 ! ! A18 A(9,3,14) 125.2644 -DE/DX = 0.0 ! ! A19 A(1,4,3) 90.0 -DE/DX = 0.0 ! ! A20 A(1,4,5) 90.0 -DE/DX = 0.0 ! ! A21 A(1,4,13) 125.2644 -DE/DX = 0.0 ! ! A22 A(3,4,5) 90.0 -DE/DX = 0.0 ! ! A23 A(3,4,13) 125.2644 -DE/DX = 0.0 ! ! A24 A(5,4,13) 125.2644 -DE/DX = 0.0 ! ! A25 A(4,5,6) 90.0 -DE/DX = 0.0 ! ! A26 A(4,5,9) 90.0 -DE/DX = 0.0 ! ! A27 A(4,5,12) 125.2644 -DE/DX = 0.0 ! ! A28 A(6,5,9) 90.0 -DE/DX = 0.0 ! ! A29 A(6,5,12) 125.2644 -DE/DX = 0.0 ! ! A30 A(9,5,12) 125.2644 -DE/DX = 0.0 ! ! A31 A(1,6,5) 90.0 -DE/DX = 0.0 ! ! A32 A(1,6,7) 125.2644 -DE/DX = 0.0 ! ! A33 A(1,6,8) 90.0 -DE/DX = 0.0 ! ! A34 A(5,6,7) 125.2644 -DE/DX = 0.0 ! ! A35 A(5,6,8) 90.0 -DE/DX = 0.0 ! ! A36 A(7,6,8) 125.2644 -DE/DX = 0.0 ! ! A37 A(2,8,6) 90.0 -DE/DX = 0.0 ! ! A38 A(2,8,9) 90.0 -DE/DX = 0.0 ! ! A39 A(2,8,11) 125.2644 -DE/DX = 0.0 ! ! A40 A(6,8,9) 90.0 -DE/DX = 0.0 ! ! A41 A(6,8,11) 125.2644 -DE/DX = 0.0 ! ! A42 A(9,8,11) 125.2644 -DE/DX = 0.0 ! ! A43 A(3,9,5) 90.0 -DE/DX = 0.0 ! ! A44 A(3,9,8) 90.0 -DE/DX = 0.0 ! ! A45 A(3,9,10) 125.2644 -DE/DX = 0.0 ! ! A46 A(5,9,8) 90.0 -DE/DX = 0.0 ! ! A47 A(5,9,10) 125.2644 -DE/DX = 0.0 ! ! A48 A(8,9,10) 125.2644 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -90.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 135.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 90.0 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,2,15) -135.0 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -135.0 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 135.0 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 90.0 -DE/DX = 0.0 ! ! D12 D(2,1,4,13) -135.0 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) -90.0 -DE/DX = 0.0 ! ! D14 D(6,1,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(6,1,4,13) 135.0 -DE/DX = 0.0 ! ! D16 D(16,1,4,3) 135.0 -DE/DX = 0.0 ! ! D17 D(16,1,4,5) -135.0 -DE/DX = 0.0 ! ! D18 D(16,1,4,13) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D20 D(2,1,6,7) 135.0 -DE/DX = 0.0 ! ! D21 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D22 D(4,1,6,5) 0.0 -DE/DX = 0.0 ! ! D23 D(4,1,6,7) -135.0 -DE/DX = 0.0 ! ! D24 D(4,1,6,8) 90.0 -DE/DX = 0.0 ! ! D25 D(16,1,6,5) 135.0 -DE/DX = 0.0 ! ! D26 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D27 D(16,1,6,8) -135.0 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D29 D(1,2,3,9) -90.0 -DE/DX = 0.0 ! ! D30 D(1,2,3,14) 135.0 -DE/DX = 0.0 ! ! D31 D(8,2,3,4) 90.0 -DE/DX = 0.0 ! ! D32 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D33 D(8,2,3,14) -135.0 -DE/DX = 0.0 ! ! D34 D(15,2,3,4) -135.0 -DE/DX = 0.0 ! ! D35 D(15,2,3,9) 135.0 -DE/DX = 0.0 ! ! D36 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D37 D(1,2,8,6) 0.0 -DE/DX = 0.0 ! ! D38 D(1,2,8,9) 90.0 -DE/DX = 0.0 ! ! D39 D(1,2,8,11) -135.0 -DE/DX = 0.0 ! ! D40 D(3,2,8,6) -90.0 -DE/DX = 0.0 ! ! D41 D(3,2,8,9) 0.0 -DE/DX = 0.0 ! ! D42 D(3,2,8,11) 135.0 -DE/DX = 0.0 ! ! D43 D(15,2,8,6) 135.0 -DE/DX = 0.0 ! ! D44 D(15,2,8,9) -135.0 -DE/DX = 0.0 ! ! D45 D(15,2,8,11) 0.0 -DE/DX = 0.0 ! ! D46 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D47 D(2,3,4,5) -90.0 -DE/DX = 0.0 ! ! D48 D(2,3,4,13) 135.0 -DE/DX = 0.0 ! ! D49 D(9,3,4,1) 90.0 -DE/DX = 0.0 ! ! D50 D(9,3,4,5) 0.0 -DE/DX = 0.0 ! ! D51 D(9,3,4,13) -135.0 -DE/DX = 0.0 ! ! D52 D(14,3,4,1) -135.0 -DE/DX = 0.0 ! ! D53 D(14,3,4,5) 135.0 -DE/DX = 0.0 ! ! D54 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D55 D(2,3,9,5) 90.0 -DE/DX = 0.0 ! ! D56 D(2,3,9,8) 0.0 -DE/DX = 0.0 ! ! D57 D(2,3,9,10) -135.0 -DE/DX = 0.0 ! ! D58 D(4,3,9,5) 0.0 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) -90.0 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) 135.0 -DE/DX = 0.0 ! ! D61 D(14,3,9,5) -135.0 -DE/DX = 0.0 ! ! D62 D(14,3,9,8) 135.0 -DE/DX = 0.0 ! ! D63 D(14,3,9,10) 0.0 -DE/DX = 0.0 ! ! D64 D(1,4,5,6) 0.0 -DE/DX = 0.0 ! ! D65 D(1,4,5,9) -90.0 -DE/DX = 0.0 ! ! D66 D(1,4,5,12) 135.0 -DE/DX = 0.0 ! ! D67 D(3,4,5,6) 90.0 -DE/DX = 0.0 ! ! D68 D(3,4,5,9) 0.0 -DE/DX = 0.0 ! ! D69 D(3,4,5,12) -135.0 -DE/DX = 0.0 ! ! D70 D(13,4,5,6) -135.0 -DE/DX = 0.0 ! ! D71 D(13,4,5,9) 135.0 -DE/DX = 0.0 ! ! D72 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D73 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D74 D(4,5,6,7) 135.0 -DE/DX = 0.0 ! ! D75 D(4,5,6,8) -90.0 -DE/DX = 0.0 ! ! D76 D(9,5,6,1) 90.0 -DE/DX = 0.0 ! ! D77 D(9,5,6,7) -135.0 -DE/DX = 0.0 ! ! D78 D(9,5,6,8) 0.0 -DE/DX = 0.0 ! ! D79 D(12,5,6,1) -135.0 -DE/DX = 0.0 ! ! D80 D(12,5,6,7) 0.0 -DE/DX = 0.0 ! ! D81 D(12,5,6,8) 135.0 -DE/DX = 0.0 ! ! D82 D(4,5,9,3) 0.0 -DE/DX = 0.0 ! ! D83 D(4,5,9,8) 90.0 -DE/DX = 0.0 ! ! D84 D(4,5,9,10) -135.0 -DE/DX = 0.0 ! ! D85 D(6,5,9,3) -90.0 -DE/DX = 0.0 ! ! D86 D(6,5,9,8) 0.0 -DE/DX = 0.0 ! ! D87 D(6,5,9,10) 135.0 -DE/DX = 0.0 ! ! D88 D(12,5,9,3) 135.0 -DE/DX = 0.0 ! ! D89 D(12,5,9,8) -135.0 -DE/DX = 0.0 ! ! D90 D(12,5,9,10) 0.0 -DE/DX = 0.0 ! ! D91 D(1,6,8,2) 0.0 -DE/DX = 0.0 ! ! D92 D(1,6,8,9) -90.0 -DE/DX = 0.0 ! ! D93 D(1,6,8,11) 135.0 -DE/DX = 0.0 ! ! D94 D(5,6,8,2) 90.0 -DE/DX = 0.0 ! ! D95 D(5,6,8,9) 0.0 -DE/DX = 0.0 ! ! D96 D(5,6,8,11) -135.0 -DE/DX = 0.0 ! ! D97 D(7,6,8,2) -135.0 -DE/DX = 0.0 ! ! D98 D(7,6,8,9) 135.0 -DE/DX = 0.0 ! ! D99 D(7,6,8,11) 0.0 -DE/DX = 0.0 ! ! D100 D(2,8,9,3) 0.0 -DE/DX = 0.0 ! ! D101 D(2,8,9,5) -90.0 -DE/DX = 0.0 ! ! D102 D(2,8,9,10) 135.0 -DE/DX = 0.0 ! ! D103 D(6,8,9,3) 90.0 -DE/DX = 0.0 ! ! D104 D(6,8,9,5) 0.0 -DE/DX = 0.0 ! ! D105 D(6,8,9,10) -135.0 -DE/DX = 0.0 ! ! D106 D(11,8,9,3) -135.0 -DE/DX = 0.0 ! ! D107 D(11,8,9,5) 135.0 -DE/DX = 0.0 ! ! D108 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006670 0.006670 -0.006670 2 6 0 -0.006670 0.006670 1.563730 3 6 0 1.563730 0.006670 1.563730 4 6 0 1.563730 0.006670 -0.006670 5 6 0 1.563730 -1.563730 -0.006670 6 6 0 -0.006670 -1.563730 -0.006670 7 1 0 -0.637078 -2.194137 -0.637078 8 6 0 -0.006670 -1.563730 1.563730 9 6 0 1.563730 -1.563730 1.563730 10 1 0 2.194137 -2.194137 2.194137 11 1 0 -0.637078 -2.194137 2.194137 12 1 0 2.194137 -2.194137 -0.637078 13 1 0 2.194137 0.637078 -0.637078 14 1 0 2.194137 0.637078 2.194137 15 1 0 -0.637078 0.637078 2.194137 16 1 0 -0.637078 0.637078 -0.637078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570400 0.000000 3 C 2.220881 1.570400 0.000000 4 C 1.570400 2.220881 1.570400 0.000000 5 C 2.220881 2.720013 2.220881 1.570400 0.000000 6 C 1.570400 2.220881 2.720013 2.220881 1.570400 7 H 2.374528 3.175614 3.811911 3.175614 2.374528 8 C 2.220881 1.570400 2.220881 2.720013 2.220881 9 C 2.720013 2.220881 1.570400 2.220881 1.570400 10 H 3.811911 3.175614 2.374528 3.175614 2.374528 11 H 3.175614 2.374528 3.175614 3.811911 3.175614 12 H 3.175614 3.811911 3.175614 2.374528 1.091898 13 H 2.374528 3.175614 2.374528 1.091898 2.374528 14 H 3.175614 2.374528 1.091898 2.374528 3.175614 15 H 2.374528 1.091898 2.374528 3.175614 3.811911 16 H 1.091898 2.374528 3.175614 2.374528 3.175614 6 7 8 9 10 6 C 0.000000 7 H 1.091898 0.000000 8 C 1.570400 2.374528 0.000000 9 C 2.220881 3.175614 1.570400 0.000000 10 H 3.175614 4.003944 2.374528 1.091898 0.000000 11 H 2.374528 2.831216 1.091898 2.374528 2.831216 12 H 2.374528 2.831216 3.175614 2.374528 2.831216 13 H 3.175614 4.003944 3.811911 3.175614 4.003944 14 H 3.811911 4.903810 3.175614 2.374528 2.831216 15 H 3.175614 4.003944 2.374528 3.175614 4.003944 16 H 2.374528 2.831216 3.175614 3.811911 4.903810 11 12 13 14 15 11 H 0.000000 12 H 4.003944 0.000000 13 H 4.903810 2.831216 0.000000 14 H 4.003944 4.003944 2.831216 0.000000 15 H 2.831216 4.903810 4.003944 2.831216 0.000000 16 H 4.003944 4.003944 2.831216 4.003944 2.831216 16 16 H 0.000000 Stoichiometry C8H8 Framework group OH[4C3(HC.CH)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785200 0.785200 0.785200 2 6 0 0.785200 -0.785200 0.785200 3 6 0 0.785200 -0.785200 -0.785200 4 6 0 0.785200 0.785200 -0.785200 5 6 0 -0.785200 0.785200 -0.785200 6 6 0 -0.785200 0.785200 0.785200 7 1 0 -1.415608 1.415608 1.415608 8 6 0 -0.785200 -0.785200 0.785200 9 6 0 -0.785200 -0.785200 -0.785200 10 1 0 -1.415608 -1.415608 -1.415608 11 1 0 -1.415608 -1.415608 1.415608 12 1 0 -1.415608 1.415608 -1.415608 13 1 0 1.415608 1.415608 -1.415608 14 1 0 1.415608 -1.415608 -1.415608 15 1 0 1.415608 -1.415608 1.415608 16 1 0 1.415608 1.415608 1.415608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3537762 3.3537762 3.3537762 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EU) (EU) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EU) (EU) (T2G) (T2G) (T2G) (A2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EU) (EU) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EU) (EU) (A2U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17963 -10.17947 -10.17947 -10.17947 -10.17931 Alpha occ. eigenvalues -- -10.17931 -10.17931 -10.17917 -0.93575 -0.71774 Alpha occ. eigenvalues -- -0.71774 -0.71774 -0.55360 -0.55360 -0.55360 Alpha occ. eigenvalues -- -0.52599 -0.46033 -0.42413 -0.42413 -0.41951 Alpha occ. eigenvalues -- -0.41951 -0.41951 -0.26602 -0.26602 -0.26602 Alpha occ. eigenvalues -- -0.25682 -0.25682 -0.25682 Alpha virt. eigenvalues -- 0.07928 0.07928 0.07928 0.08988 0.16525 Alpha virt. eigenvalues -- 0.16525 0.16525 0.18071 0.18071 0.18071 Alpha virt. eigenvalues -- 0.18299 0.19927 0.19927 0.19927 0.31244 Alpha virt. eigenvalues -- 0.31244 0.31244 0.33422 0.33422 0.47845 Alpha virt. eigenvalues -- 0.51341 0.51341 0.54329 0.54329 0.54329 Alpha virt. eigenvalues -- 0.56607 0.56607 0.56607 0.59760 0.62612 Alpha virt. eigenvalues -- 0.62612 0.62612 0.74325 0.74325 0.74325 Alpha virt. eigenvalues -- 0.78798 0.78798 0.78798 0.80917 0.80917 Alpha virt. eigenvalues -- 0.81507 0.81507 0.81507 0.82918 0.90006 Alpha virt. eigenvalues -- 0.90006 0.90006 0.92483 1.11673 1.11673 Alpha virt. eigenvalues -- 1.24154 1.24154 1.24154 1.28321 1.29854 Alpha virt. eigenvalues -- 1.33757 1.33757 1.33757 1.65746 1.65746 Alpha virt. eigenvalues -- 1.69171 1.69171 1.69171 1.88385 1.88385 Alpha virt. eigenvalues -- 1.88385 1.90156 1.90156 1.90156 1.92476 Alpha virt. eigenvalues -- 1.92476 1.92476 1.98465 1.98465 1.98465 Alpha virt. eigenvalues -- 2.04581 2.14276 2.14276 2.14276 2.28745 Alpha virt. eigenvalues -- 2.28745 2.28745 2.46296 2.46296 2.46296 Alpha virt. eigenvalues -- 2.53712 2.53712 2.53712 2.55649 2.55649 Alpha virt. eigenvalues -- 2.78696 2.78696 2.78696 2.81837 2.81837 Alpha virt. eigenvalues -- 2.81837 2.88447 2.88447 2.90679 3.45479 Alpha virt. eigenvalues -- 4.14988 4.38773 4.38773 4.38773 4.84311 Alpha virt. eigenvalues -- 4.84311 4.84311 6.32283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091373 0.337305 -0.078756 0.337305 -0.078756 0.337305 2 C 0.337305 5.091373 0.337305 -0.078756 -0.023703 -0.078756 3 C -0.078756 0.337305 5.091373 0.337305 -0.078756 -0.023703 4 C 0.337305 -0.078756 0.337305 5.091373 0.337305 -0.078756 5 C -0.078756 -0.023703 -0.078756 0.337305 5.091373 0.337305 6 C 0.337305 -0.078756 -0.023703 -0.078756 0.337305 5.091373 7 H -0.033110 0.008197 -0.000272 0.008197 -0.033110 0.343768 8 C -0.078756 0.337305 -0.078756 -0.023703 -0.078756 0.337305 9 C -0.023703 -0.078756 0.337305 -0.078756 0.337305 -0.078756 10 H -0.000272 0.008197 -0.033110 0.008197 -0.033110 0.008197 11 H 0.008197 -0.033110 0.008197 -0.000272 0.008197 -0.033110 12 H 0.008197 -0.000272 0.008197 -0.033110 0.343768 -0.033110 13 H -0.033110 0.008197 -0.033110 0.343768 -0.033110 0.008197 14 H 0.008197 -0.033110 0.343768 -0.033110 0.008197 -0.000272 15 H -0.033110 0.343768 -0.033110 0.008197 -0.000272 0.008197 16 H 0.343768 -0.033110 0.008197 -0.033110 0.008197 -0.033110 7 8 9 10 11 12 1 C -0.033110 -0.078756 -0.023703 -0.000272 0.008197 0.008197 2 C 0.008197 0.337305 -0.078756 0.008197 -0.033110 -0.000272 3 C -0.000272 -0.078756 0.337305 -0.033110 0.008197 0.008197 4 C 0.008197 -0.023703 -0.078756 0.008197 -0.000272 -0.033110 5 C -0.033110 -0.078756 0.337305 -0.033110 0.008197 0.343768 6 C 0.343768 0.337305 -0.078756 0.008197 -0.033110 -0.033110 7 H 0.632815 -0.033110 0.008197 -0.000356 -0.004214 -0.004214 8 C -0.033110 5.091373 0.337305 -0.033110 0.343768 0.008197 9 C 0.008197 0.337305 5.091373 0.343768 -0.033110 -0.033110 10 H -0.000356 -0.033110 0.343768 0.632815 -0.004214 -0.004214 11 H -0.004214 0.343768 -0.033110 -0.004214 0.632815 -0.000356 12 H -0.004214 0.008197 -0.033110 -0.004214 -0.000356 0.632815 13 H -0.000356 -0.000272 0.008197 -0.000356 0.000066 -0.004214 14 H 0.000066 0.008197 -0.033110 -0.004214 -0.000356 -0.000356 15 H -0.000356 -0.033110 0.008197 -0.000356 -0.004214 0.000066 16 H -0.004214 0.008197 -0.000272 0.000066 -0.000356 -0.000356 13 14 15 16 1 C -0.033110 0.008197 -0.033110 0.343768 2 C 0.008197 -0.033110 0.343768 -0.033110 3 C -0.033110 0.343768 -0.033110 0.008197 4 C 0.343768 -0.033110 0.008197 -0.033110 5 C -0.033110 0.008197 -0.000272 0.008197 6 C 0.008197 -0.000272 0.008197 -0.033110 7 H -0.000356 0.000066 -0.000356 -0.004214 8 C -0.000272 0.008197 -0.033110 0.008197 9 C 0.008197 -0.033110 0.008197 -0.000272 10 H -0.000356 -0.004214 -0.000356 0.000066 11 H 0.000066 -0.000356 -0.004214 -0.000356 12 H -0.004214 -0.000356 0.000066 -0.000356 13 H 0.632815 -0.004214 -0.000356 -0.004214 14 H -0.004214 0.632815 -0.004214 -0.000356 15 H -0.000356 -0.004214 0.632815 -0.004214 16 H -0.004214 -0.000356 -0.004214 0.632815 Mulliken charges: 1 1 C -0.112073 2 C -0.112073 3 C -0.112073 4 C -0.112073 5 C -0.112073 6 C -0.112073 7 H 0.112073 8 C -0.112073 9 C -0.112073 10 H 0.112073 11 H 0.112073 12 H 0.112073 13 H 0.112073 14 H 0.112073 15 H 0.112073 16 H 0.112073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 8 C 0.000000 9 C 0.000000 Electronic spatial extent (au): = 591.8825 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= -46.2190 YY= -46.2190 ZZ= -46.2190 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.6096 YYYY= -271.6096 ZZZZ= -271.6096 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.1981 XXZZ= -85.1981 YYZZ= -85.1981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.667939241936D+02 E-N=-1.450485586621D+03 KE= 3.066585250405D+02 Symmetry AG KE= 4.046373789738D+01 Symmetry B1G KE= 3.761225775001D+01 Symmetry B2G KE= 3.761225775001D+01 Symmetry B3G KE= 3.761225775001D+01 Symmetry AU KE= 3.442240719139D+01 Symmetry B1U KE= 3.964520223391D+01 Symmetry B2U KE= 3.964520223391D+01 Symmetry B3U KE= 3.964520223391D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 C,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,8,B10,9,A9,5,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,1,A11,2,D10,0 H,3,B13,4,A12,1,D11,0 H,2,B14,1,A13,4,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.57040015 B2=1.57040015 B3=1.57040015 B4=1.57040015 B5=1.57040015 B6=1.09189835 B7=1.57040015 B8=1.57040015 B9=1.09189835 B10=1.09189835 B11=1.09189835 B12=1.09189835 B13=1.09189835 B14=1.09189835 B15=1.09189835 A1=90. A2=90. A3=90. A4=90. A5=125.26438968 A6=90. A7=90. A8=125.26438968 A9=125.26438968 A10=125.26438968 A11=125.26438968 A12=125.26438968 A13=125.26438968 A14=125.26438968 D1=0. D2=90. D3=90. D4=135. D5=0. D6=90. D7=135. D8=135. D9=-135. D10=-135. D11=-135. D12=135. D13=-135. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H8\BESSELMAN\20-May-2017\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H8 cubane\\0,1\C,-0. 0066704938,0.0066704872,-0.0066704871\C,-0.0066704938,0.0066704872,1.5 637296677\C,1.563729661,0.0066704872,1.5637296677\C,1.563729661,0.0066 704872,-0.0066704871\C,1.563729661,-1.5637296676,-0.0066704871\C,-0.00 66704938,-1.5637296676,-0.0066704871\H,-0.6370782985,-2.1941374724,-0. 6370782919\C,-0.0066704938,-1.5637296676,1.5637296677\C,1.563729661,-1 .5637296676,1.5637296677\H,2.1941374658,-2.1941374724,2.1941374724\H,- 0.6370782985,-2.1941374724,2.1941374724\H,2.1941374658,-2.1941374724,- 0.6370782919\H,2.1941374658,0.6370782919,-0.6370782919\H,2.1941374658, 0.6370782919,2.1941374724\H,-0.6370782985,0.6370782919,2.1941374724\H, -0.6370782985,0.6370782919,-0.6370782919\\Version=EM64L-G09RevD.01\Sta te=1-A1G\HF=-309.4604666\RMSD=1.985e-09\RMSF=1.671e-05\Dipole=0.,0.,0. \Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [4C3(H1C1.C1H1)]\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 1 minutes 33.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 20 12:16:31 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124486/Gau-32767.chk" ----------- C8H8 cubane ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0066704913,0.0066704884,-0.0066704884 C,0,-0.0066704913,0.0066704884,1.5637296664 C,0,1.5637296635,0.0066704884,1.5637296664 C,0,1.5637296635,0.0066704884,-0.0066704884 C,0,1.5637296635,-1.5637296664,-0.0066704884 C,0,-0.0066704913,-1.5637296664,-0.0066704884 H,0,-0.6370782961,-2.1941374712,-0.6370782931 C,0,-0.0066704913,-1.5637296664,1.5637296664 C,0,1.5637296635,-1.5637296664,1.5637296664 H,0,2.1941374683,-2.1941374712,2.1941374712 H,0,-0.6370782961,-2.1941374712,2.1941374712 H,0,2.1941374683,-2.1941374712,-0.6370782931 H,0,2.1941374683,0.6370782932,-0.6370782931 H,0,2.1941374683,0.6370782932,2.1941374712 H,0,-0.6370782961,0.6370782932,2.1941374712 H,0,-0.6370782961,0.6370782932,-0.6370782931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5704 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5704 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5704 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5704 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.5704 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0919 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5704 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5704 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5704 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5704 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.5704 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0919 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.5704 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.5704 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 125.2644 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 125.2644 calculate D2E/DX2 analytically ! ! A6 A(6,1,16) 125.2644 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.0 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.0 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 125.2644 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 90.0 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 125.2644 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 125.2644 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 90.0 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 90.0 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 125.2644 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 90.0 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 125.2644 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 125.2644 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 90.0 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 90.0 calculate D2E/DX2 analytically ! ! A21 A(1,4,13) 125.2644 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 90.0 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 125.2644 calculate D2E/DX2 analytically ! ! A24 A(5,4,13) 125.2644 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 90.0 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 90.0 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 125.2644 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 90.0 calculate D2E/DX2 analytically ! ! A29 A(6,5,12) 125.2644 calculate D2E/DX2 analytically ! ! A30 A(9,5,12) 125.2644 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 90.0 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 125.2644 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 90.0 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 125.2644 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 90.0 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 125.2644 calculate D2E/DX2 analytically ! ! A37 A(2,8,6) 90.0 calculate D2E/DX2 analytically ! ! A38 A(2,8,9) 90.0 calculate D2E/DX2 analytically ! ! A39 A(2,8,11) 125.2644 calculate D2E/DX2 analytically ! ! A40 A(6,8,9) 90.0 calculate D2E/DX2 analytically ! ! A41 A(6,8,11) 125.2644 calculate D2E/DX2 analytically ! ! A42 A(9,8,11) 125.2644 calculate D2E/DX2 analytically ! ! A43 A(3,9,5) 90.0 calculate D2E/DX2 analytically ! ! A44 A(3,9,8) 90.0 calculate D2E/DX2 analytically ! ! A45 A(3,9,10) 125.2644 calculate D2E/DX2 analytically ! ! A46 A(5,9,8) 90.0 calculate D2E/DX2 analytically ! ! A47 A(5,9,10) 125.2644 calculate D2E/DX2 analytically ! ! A48 A(8,9,10) 125.2644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -90.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 135.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 90.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,15) -135.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -135.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 135.0 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,5) 90.0 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,13) -135.0 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,3) -90.0 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,13) 135.0 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,3) 135.0 calculate D2E/DX2 analytically ! ! D17 D(16,1,4,5) -135.0 calculate D2E/DX2 analytically ! ! D18 D(16,1,4,13) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,7) 135.0 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,1,6,7) -135.0 calculate D2E/DX2 analytically ! ! D24 D(4,1,6,8) 90.0 calculate D2E/DX2 analytically ! ! D25 D(16,1,6,5) 135.0 calculate D2E/DX2 analytically ! ! D26 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(16,1,6,8) -135.0 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,9) -90.0 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,14) 135.0 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,4) 90.0 calculate D2E/DX2 analytically ! ! D32 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(8,2,3,14) -135.0 calculate D2E/DX2 analytically ! ! D34 D(15,2,3,4) -135.0 calculate D2E/DX2 analytically ! ! D35 D(15,2,3,9) 135.0 calculate D2E/DX2 analytically ! ! D36 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,2,8,6) 0.0 calculate D2E/DX2 analytically ! ! D38 D(1,2,8,9) 90.0 calculate D2E/DX2 analytically ! ! D39 D(1,2,8,11) -135.0 calculate D2E/DX2 analytically ! ! D40 D(3,2,8,6) -90.0 calculate D2E/DX2 analytically ! ! D41 D(3,2,8,9) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,2,8,11) 135.0 calculate D2E/DX2 analytically ! ! D43 D(15,2,8,6) 135.0 calculate D2E/DX2 analytically ! ! D44 D(15,2,8,9) -135.0 calculate D2E/DX2 analytically ! ! D45 D(15,2,8,11) 0.0 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,1) 0.0 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,5) -90.0 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,13) 135.0 calculate D2E/DX2 analytically ! ! D49 D(9,3,4,1) 90.0 calculate D2E/DX2 analytically ! ! D50 D(9,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D51 D(9,3,4,13) -135.0 calculate D2E/DX2 analytically ! ! D52 D(14,3,4,1) -135.0 calculate D2E/DX2 analytically ! ! D53 D(14,3,4,5) 135.0 calculate D2E/DX2 analytically ! ! D54 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D55 D(2,3,9,5) 90.0 calculate D2E/DX2 analytically ! ! D56 D(2,3,9,8) 0.0 calculate D2E/DX2 analytically ! ! D57 D(2,3,9,10) -135.0 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,5) 0.0 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) -90.0 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) 135.0 calculate D2E/DX2 analytically ! ! D61 D(14,3,9,5) -135.0 calculate D2E/DX2 analytically ! ! D62 D(14,3,9,8) 135.0 calculate D2E/DX2 analytically ! ! D63 D(14,3,9,10) 0.0 calculate D2E/DX2 analytically ! ! D64 D(1,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D65 D(1,4,5,9) -90.0 calculate D2E/DX2 analytically ! ! D66 D(1,4,5,12) 135.0 calculate D2E/DX2 analytically ! ! D67 D(3,4,5,6) 90.0 calculate D2E/DX2 analytically ! ! D68 D(3,4,5,9) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,4,5,12) -135.0 calculate D2E/DX2 analytically ! ! D70 D(13,4,5,6) -135.0 calculate D2E/DX2 analytically ! ! D71 D(13,4,5,9) 135.0 calculate D2E/DX2 analytically ! ! D72 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D73 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D74 D(4,5,6,7) 135.0 calculate D2E/DX2 analytically ! ! D75 D(4,5,6,8) -90.0 calculate D2E/DX2 analytically ! ! D76 D(9,5,6,1) 90.0 calculate D2E/DX2 analytically ! ! D77 D(9,5,6,7) -135.0 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D79 D(12,5,6,1) -135.0 calculate D2E/DX2 analytically ! ! D80 D(12,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D81 D(12,5,6,8) 135.0 calculate D2E/DX2 analytically ! ! D82 D(4,5,9,3) 0.0 calculate D2E/DX2 analytically ! ! D83 D(4,5,9,8) 90.0 calculate D2E/DX2 analytically ! ! D84 D(4,5,9,10) -135.0 calculate D2E/DX2 analytically ! ! D85 D(6,5,9,3) -90.0 calculate D2E/DX2 analytically ! ! D86 D(6,5,9,8) 0.0 calculate D2E/DX2 analytically ! ! D87 D(6,5,9,10) 135.0 calculate D2E/DX2 analytically ! ! D88 D(12,5,9,3) 135.0 calculate D2E/DX2 analytically ! ! D89 D(12,5,9,8) -135.0 calculate D2E/DX2 analytically ! ! D90 D(12,5,9,10) 0.0 calculate D2E/DX2 analytically ! ! D91 D(1,6,8,2) 0.0 calculate D2E/DX2 analytically ! ! D92 D(1,6,8,9) -90.0 calculate D2E/DX2 analytically ! ! D93 D(1,6,8,11) 135.0 calculate D2E/DX2 analytically ! ! D94 D(5,6,8,2) 90.0 calculate D2E/DX2 analytically ! ! D95 D(5,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D96 D(5,6,8,11) -135.0 calculate D2E/DX2 analytically ! ! D97 D(7,6,8,2) -135.0 calculate D2E/DX2 analytically ! ! D98 D(7,6,8,9) 135.0 calculate D2E/DX2 analytically ! ! D99 D(7,6,8,11) 0.0 calculate D2E/DX2 analytically ! ! D100 D(2,8,9,3) 0.0 calculate D2E/DX2 analytically ! ! D101 D(2,8,9,5) -90.0 calculate D2E/DX2 analytically ! ! D102 D(2,8,9,10) 135.0 calculate D2E/DX2 analytically ! ! D103 D(6,8,9,3) 90.0 calculate D2E/DX2 analytically ! ! D104 D(6,8,9,5) 0.0 calculate D2E/DX2 analytically ! ! D105 D(6,8,9,10) -135.0 calculate D2E/DX2 analytically ! ! D106 D(11,8,9,3) -135.0 calculate D2E/DX2 analytically ! ! D107 D(11,8,9,5) 135.0 calculate D2E/DX2 analytically ! ! D108 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.006670 0.006670 -0.006670 2 6 0 -0.006670 0.006670 1.563730 3 6 0 1.563730 0.006670 1.563730 4 6 0 1.563730 0.006670 -0.006670 5 6 0 1.563730 -1.563730 -0.006670 6 6 0 -0.006670 -1.563730 -0.006670 7 1 0 -0.637078 -2.194137 -0.637078 8 6 0 -0.006670 -1.563730 1.563730 9 6 0 1.563730 -1.563730 1.563730 10 1 0 2.194137 -2.194137 2.194137 11 1 0 -0.637078 -2.194137 2.194137 12 1 0 2.194137 -2.194137 -0.637078 13 1 0 2.194137 0.637078 -0.637078 14 1 0 2.194137 0.637078 2.194137 15 1 0 -0.637078 0.637078 2.194137 16 1 0 -0.637078 0.637078 -0.637078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570400 0.000000 3 C 2.220881 1.570400 0.000000 4 C 1.570400 2.220881 1.570400 0.000000 5 C 2.220881 2.720013 2.220881 1.570400 0.000000 6 C 1.570400 2.220881 2.720013 2.220881 1.570400 7 H 2.374528 3.175614 3.811911 3.175614 2.374528 8 C 2.220881 1.570400 2.220881 2.720013 2.220881 9 C 2.720013 2.220881 1.570400 2.220881 1.570400 10 H 3.811911 3.175614 2.374528 3.175614 2.374528 11 H 3.175614 2.374528 3.175614 3.811911 3.175614 12 H 3.175614 3.811911 3.175614 2.374528 1.091898 13 H 2.374528 3.175614 2.374528 1.091898 2.374528 14 H 3.175614 2.374528 1.091898 2.374528 3.175614 15 H 2.374528 1.091898 2.374528 3.175614 3.811911 16 H 1.091898 2.374528 3.175614 2.374528 3.175614 6 7 8 9 10 6 C 0.000000 7 H 1.091898 0.000000 8 C 1.570400 2.374528 0.000000 9 C 2.220881 3.175614 1.570400 0.000000 10 H 3.175614 4.003944 2.374528 1.091898 0.000000 11 H 2.374528 2.831216 1.091898 2.374528 2.831216 12 H 2.374528 2.831216 3.175614 2.374528 2.831216 13 H 3.175614 4.003944 3.811911 3.175614 4.003944 14 H 3.811911 4.903810 3.175614 2.374528 2.831216 15 H 3.175614 4.003944 2.374528 3.175614 4.003944 16 H 2.374528 2.831216 3.175614 3.811911 4.903810 11 12 13 14 15 11 H 0.000000 12 H 4.003944 0.000000 13 H 4.903810 2.831216 0.000000 14 H 4.003944 4.003944 2.831216 0.000000 15 H 2.831216 4.903810 4.003944 2.831216 0.000000 16 H 4.003944 4.003944 2.831216 4.003944 2.831216 16 16 H 0.000000 Stoichiometry C8H8 Framework group OH[4C3(HC.CH)] Deg. of freedom 2 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785200 0.785200 0.785200 2 6 0 0.785200 -0.785200 0.785200 3 6 0 0.785200 -0.785200 -0.785200 4 6 0 0.785200 0.785200 -0.785200 5 6 0 -0.785200 0.785200 -0.785200 6 6 0 -0.785200 0.785200 0.785200 7 1 0 -1.415608 1.415608 1.415608 8 6 0 -0.785200 -0.785200 0.785200 9 6 0 -0.785200 -0.785200 -0.785200 10 1 0 -1.415608 -1.415608 -1.415608 11 1 0 -1.415608 -1.415608 1.415608 12 1 0 -1.415608 1.415608 -1.415608 13 1 0 1.415608 1.415608 -1.415608 14 1 0 1.415608 -1.415608 -1.415608 15 1 0 1.415608 -1.415608 1.415608 16 1 0 1.415608 1.415608 1.415608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3537762 3.3537762 3.3537762 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 17 symmetry adapted cartesian basis functions of B2G symmetry. There are 17 symmetry adapted cartesian basis functions of B3G symmetry. There are 17 symmetry adapted cartesian basis functions of AU symmetry. There are 17 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 17 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 366.7939241936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 2 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= 136 RedAO= T EigKep= 4.54D-05 NBF= 17 17 17 17 17 17 17 17 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 17 17 17 17 17 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124486/Gau-32767.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 (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EU) (EU) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EU) (EU) (T2G) (T2G) (T2G) (A2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EU) (EU) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EU) (EU) (A2U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) Keep R1 ints in memory in symmetry-blocked form, NReq=48930798. 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) = -309.460466637 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 136 NOA= 28 NOB= 28 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.20100042D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=48859728. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.36D-14 1.11D-08 XBig12= 4.47D+01 2.74D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.36D-14 1.11D-08 XBig12= 8.80D+00 7.61D-01. 9 vectors produced by pass 2 Test12= 3.36D-14 1.11D-08 XBig12= 8.95D-01 2.02D-01. 9 vectors produced by pass 3 Test12= 3.36D-14 1.11D-08 XBig12= 1.02D-02 2.83D-02. 9 vectors produced by pass 4 Test12= 3.36D-14 1.11D-08 XBig12= 1.00D-04 2.29D-03. 9 vectors produced by pass 5 Test12= 3.36D-14 1.11D-08 XBig12= 6.36D-07 1.43D-04. 9 vectors produced by pass 6 Test12= 3.36D-14 1.11D-08 XBig12= 1.16D-08 1.69D-05. 9 vectors produced by pass 7 Test12= 3.36D-14 1.11D-08 XBig12= 1.12D-10 2.25D-06. 5 vectors produced by pass 8 Test12= 3.36D-14 1.11D-08 XBig12= 2.77D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 77 with 9 vectors. Isotropic polarizability for W= 0.000000 66.79 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 (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (A2U) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EU) (EU) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (EU) (EU) (T2G) (T2G) (T2G) (A2U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (A2U) (T1U) (T1U) (T1U) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (A1G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EU) (EU) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EU) (EU) (A2U) (A2U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17963 -10.17947 -10.17947 -10.17947 -10.17931 Alpha occ. eigenvalues -- -10.17931 -10.17931 -10.17917 -0.93575 -0.71774 Alpha occ. eigenvalues -- -0.71774 -0.71774 -0.55360 -0.55360 -0.55360 Alpha occ. eigenvalues -- -0.52599 -0.46033 -0.42413 -0.42413 -0.41951 Alpha occ. eigenvalues -- -0.41951 -0.41951 -0.26602 -0.26602 -0.26602 Alpha occ. eigenvalues -- -0.25682 -0.25682 -0.25682 Alpha virt. eigenvalues -- 0.07928 0.07928 0.07928 0.08988 0.16525 Alpha virt. eigenvalues -- 0.16525 0.16525 0.18071 0.18071 0.18071 Alpha virt. eigenvalues -- 0.18299 0.19927 0.19927 0.19927 0.31244 Alpha virt. eigenvalues -- 0.31244 0.31244 0.33422 0.33422 0.47845 Alpha virt. eigenvalues -- 0.51341 0.51341 0.54329 0.54329 0.54329 Alpha virt. eigenvalues -- 0.56607 0.56607 0.56607 0.59760 0.62612 Alpha virt. eigenvalues -- 0.62612 0.62612 0.74325 0.74325 0.74325 Alpha virt. eigenvalues -- 0.78798 0.78798 0.78798 0.80917 0.80917 Alpha virt. eigenvalues -- 0.81507 0.81507 0.81507 0.82918 0.90006 Alpha virt. eigenvalues -- 0.90006 0.90006 0.92483 1.11673 1.11673 Alpha virt. eigenvalues -- 1.24154 1.24154 1.24154 1.28321 1.29854 Alpha virt. eigenvalues -- 1.33757 1.33757 1.33757 1.65746 1.65746 Alpha virt. eigenvalues -- 1.69171 1.69171 1.69171 1.88385 1.88385 Alpha virt. eigenvalues -- 1.88385 1.90156 1.90156 1.90156 1.92476 Alpha virt. eigenvalues -- 1.92476 1.92476 1.98465 1.98465 1.98465 Alpha virt. eigenvalues -- 2.04581 2.14276 2.14276 2.14276 2.28745 Alpha virt. eigenvalues -- 2.28745 2.28745 2.46296 2.46296 2.46296 Alpha virt. eigenvalues -- 2.53712 2.53712 2.53712 2.55649 2.55649 Alpha virt. eigenvalues -- 2.78696 2.78696 2.78696 2.81837 2.81837 Alpha virt. eigenvalues -- 2.81837 2.88447 2.88447 2.90679 3.45479 Alpha virt. eigenvalues -- 4.14988 4.38773 4.38773 4.38773 4.84311 Alpha virt. eigenvalues -- 4.84311 4.84311 6.32283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091373 0.337305 -0.078756 0.337305 -0.078756 0.337305 2 C 0.337305 5.091373 0.337305 -0.078756 -0.023703 -0.078756 3 C -0.078756 0.337305 5.091373 0.337305 -0.078756 -0.023703 4 C 0.337305 -0.078756 0.337305 5.091373 0.337305 -0.078756 5 C -0.078756 -0.023703 -0.078756 0.337305 5.091373 0.337305 6 C 0.337305 -0.078756 -0.023703 -0.078756 0.337305 5.091373 7 H -0.033110 0.008197 -0.000272 0.008197 -0.033110 0.343768 8 C -0.078756 0.337305 -0.078756 -0.023703 -0.078756 0.337305 9 C -0.023703 -0.078756 0.337305 -0.078756 0.337305 -0.078756 10 H -0.000272 0.008197 -0.033110 0.008197 -0.033110 0.008197 11 H 0.008197 -0.033110 0.008197 -0.000272 0.008197 -0.033110 12 H 0.008197 -0.000272 0.008197 -0.033110 0.343768 -0.033110 13 H -0.033110 0.008197 -0.033110 0.343768 -0.033110 0.008197 14 H 0.008197 -0.033110 0.343768 -0.033110 0.008197 -0.000272 15 H -0.033110 0.343768 -0.033110 0.008197 -0.000272 0.008197 16 H 0.343768 -0.033110 0.008197 -0.033110 0.008197 -0.033110 7 8 9 10 11 12 1 C -0.033110 -0.078756 -0.023703 -0.000272 0.008197 0.008197 2 C 0.008197 0.337305 -0.078756 0.008197 -0.033110 -0.000272 3 C -0.000272 -0.078756 0.337305 -0.033110 0.008197 0.008197 4 C 0.008197 -0.023703 -0.078756 0.008197 -0.000272 -0.033110 5 C -0.033110 -0.078756 0.337305 -0.033110 0.008197 0.343768 6 C 0.343768 0.337305 -0.078756 0.008197 -0.033110 -0.033110 7 H 0.632815 -0.033110 0.008197 -0.000356 -0.004214 -0.004214 8 C -0.033110 5.091373 0.337305 -0.033110 0.343768 0.008197 9 C 0.008197 0.337305 5.091373 0.343768 -0.033110 -0.033110 10 H -0.000356 -0.033110 0.343768 0.632815 -0.004214 -0.004214 11 H -0.004214 0.343768 -0.033110 -0.004214 0.632815 -0.000356 12 H -0.004214 0.008197 -0.033110 -0.004214 -0.000356 0.632815 13 H -0.000356 -0.000272 0.008197 -0.000356 0.000066 -0.004214 14 H 0.000066 0.008197 -0.033110 -0.004214 -0.000356 -0.000356 15 H -0.000356 -0.033110 0.008197 -0.000356 -0.004214 0.000066 16 H -0.004214 0.008197 -0.000272 0.000066 -0.000356 -0.000356 13 14 15 16 1 C -0.033110 0.008197 -0.033110 0.343768 2 C 0.008197 -0.033110 0.343768 -0.033110 3 C -0.033110 0.343768 -0.033110 0.008197 4 C 0.343768 -0.033110 0.008197 -0.033110 5 C -0.033110 0.008197 -0.000272 0.008197 6 C 0.008197 -0.000272 0.008197 -0.033110 7 H -0.000356 0.000066 -0.000356 -0.004214 8 C -0.000272 0.008197 -0.033110 0.008197 9 C 0.008197 -0.033110 0.008197 -0.000272 10 H -0.000356 -0.004214 -0.000356 0.000066 11 H 0.000066 -0.000356 -0.004214 -0.000356 12 H -0.004214 -0.000356 0.000066 -0.000356 13 H 0.632815 -0.004214 -0.000356 -0.004214 14 H -0.004214 0.632815 -0.004214 -0.000356 15 H -0.000356 -0.004214 0.632815 -0.004214 16 H -0.004214 -0.000356 -0.004214 0.632815 Mulliken charges: 1 1 C -0.112073 2 C -0.112073 3 C -0.112073 4 C -0.112073 5 C -0.112073 6 C -0.112073 7 H 0.112073 8 C -0.112073 9 C -0.112073 10 H 0.112073 11 H 0.112073 12 H 0.112073 13 H 0.112073 14 H 0.112073 15 H 0.112073 16 H 0.112073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 8 C 0.000000 9 C 0.000000 APT charges: 1 1 C 0.051453 2 C 0.051453 3 C 0.051453 4 C 0.051453 5 C 0.051453 6 C 0.051453 7 H -0.051453 8 C 0.051453 9 C 0.051453 10 H -0.051453 11 H -0.051453 12 H -0.051453 13 H -0.051453 14 H -0.051453 15 H -0.051453 16 H -0.051453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 8 C 0.000000 9 C 0.000000 Electronic spatial extent (au): = 591.8825 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= -46.2190 YY= -46.2190 ZZ= -46.2190 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.6096 YYYY= -271.6096 ZZZZ= -271.6096 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.1981 XXZZ= -85.1981 YYZZ= -85.1981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.667939241936D+02 E-N=-1.450485585385D+03 KE= 3.066585247982D+02 Symmetry AG KE= 4.046373787103D+01 Symmetry B1G KE= 3.761225771882D+01 Symmetry B2G KE= 3.761225771882D+01 Symmetry B3G KE= 3.761225771882D+01 Symmetry AU KE= 3.442240717475D+01 Symmetry B1U KE= 3.964520219865D+01 Symmetry B2U KE= 3.964520219865D+01 Symmetry B3U KE= 3.964520219865D+01 Exact polarizability: 66.788 0.000 66.788 0.000 0.000 66.788 Approx polarizability: 97.521 0.000 97.521 0.000 0.000 97.521 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 --- -0.0005 -0.0002 0.0002 41.5421 41.5421 41.5421 Low frequencies --- 627.4463 627.4463 687.5755 Diagonal vibrational polarizability: 0.6345803 0.6345802 0.6345802 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 EU EU T2G Frequencies -- 627.4463 627.4463 687.5755 Red. masses -- 2.6492 2.6492 3.9046 Frc consts -- 0.6145 0.6145 1.0876 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 0.06 0.00 0.10 -0.10 0.05 0.12 0.12 2 6 0.11 0.06 -0.06 0.00 0.10 0.10 -0.05 0.12 -0.12 3 6 -0.11 -0.06 -0.06 0.00 -0.10 0.10 0.05 -0.12 -0.12 4 6 0.11 -0.06 0.06 0.00 -0.10 -0.10 -0.05 -0.12 0.12 5 6 0.11 0.06 -0.06 0.00 0.10 0.10 0.05 -0.12 0.12 6 6 -0.11 -0.06 -0.06 0.00 -0.10 0.10 -0.05 0.12 0.12 7 1 -0.27 -0.13 -0.13 0.00 -0.23 0.23 -0.30 0.00 0.00 8 6 0.11 -0.06 0.06 0.00 -0.10 -0.10 0.05 0.12 -0.12 9 6 -0.11 0.06 0.06 0.00 0.10 -0.10 -0.05 -0.12 -0.12 10 1 -0.27 0.13 0.13 0.00 0.23 -0.23 -0.30 0.00 0.00 11 1 0.27 -0.13 0.13 0.00 -0.23 -0.23 0.30 0.00 0.00 12 1 0.27 0.13 -0.13 0.00 0.23 0.23 0.30 0.00 0.00 13 1 0.27 -0.13 0.13 0.00 -0.23 -0.23 -0.30 0.00 0.00 14 1 -0.27 -0.13 -0.13 0.00 -0.23 0.23 0.30 0.00 0.00 15 1 0.27 0.13 -0.13 0.00 0.23 0.23 -0.30 0.00 0.00 16 1 -0.27 0.13 0.13 0.00 0.23 -0.23 0.30 0.00 0.00 4 5 6 T2G T2G T2G Frequencies -- 687.5755 687.5755 848.3493 Red. masses -- 3.9046 3.9046 1.9610 Frc consts -- 1.0876 1.0876 0.8315 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 0.05 0.12 0.05 0.12 -0.08 0.05 0.05 2 6 -0.12 0.12 -0.05 0.12 -0.05 0.12 0.08 0.05 -0.05 3 6 -0.12 0.12 0.05 -0.12 0.05 0.12 -0.08 -0.05 -0.05 4 6 0.12 0.12 -0.05 -0.12 -0.05 0.12 0.08 -0.05 0.05 5 6 0.12 -0.12 0.05 -0.12 0.05 -0.12 -0.08 -0.05 0.05 6 6 0.12 -0.12 -0.05 0.12 -0.05 -0.12 0.08 0.05 0.05 7 1 0.00 0.00 -0.30 0.00 -0.30 0.00 0.27 0.14 0.14 8 6 -0.12 -0.12 0.05 0.12 0.05 -0.12 -0.08 0.05 -0.05 9 6 -0.12 -0.12 -0.05 -0.12 -0.05 -0.12 0.08 -0.05 -0.05 10 1 0.00 0.00 -0.30 0.00 -0.30 0.00 0.27 -0.14 -0.14 11 1 0.00 0.00 0.30 0.00 0.30 0.00 -0.27 0.14 -0.14 12 1 0.00 0.00 0.30 0.00 0.30 0.00 -0.27 -0.14 0.14 13 1 0.00 0.00 -0.30 0.00 -0.30 0.00 0.27 -0.14 0.14 14 1 0.00 0.00 0.30 0.00 0.30 0.00 -0.27 -0.14 -0.14 15 1 0.00 0.00 -0.30 0.00 -0.30 0.00 0.27 0.14 -0.14 16 1 0.00 0.00 0.30 0.00 0.30 0.00 -0.27 0.14 0.14 7 8 9 T2G T2G T2U Frequencies -- 848.3493 848.3493 849.2883 Red. masses -- 1.9610 1.9610 1.4323 Frc consts -- 0.8315 0.8315 0.6087 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.05 0.05 0.05 -0.08 -0.05 0.00 0.05 2 6 0.05 0.08 0.05 -0.05 0.05 0.08 0.05 0.00 -0.05 3 6 -0.05 -0.08 0.05 -0.05 0.05 -0.08 0.05 0.00 0.05 4 6 -0.05 0.08 0.05 0.05 0.05 0.08 -0.05 0.00 -0.05 5 6 -0.05 -0.08 -0.05 0.05 -0.05 -0.08 0.05 0.00 -0.05 6 6 0.05 0.08 -0.05 0.05 -0.05 0.08 0.05 0.00 0.05 7 1 0.14 0.27 -0.14 0.14 -0.14 0.27 0.25 0.00 0.25 8 6 0.05 -0.08 -0.05 -0.05 -0.05 -0.08 -0.05 0.00 -0.05 9 6 -0.05 0.08 -0.05 -0.05 -0.05 0.08 -0.05 0.00 0.05 10 1 -0.14 0.27 -0.14 -0.14 -0.14 0.27 -0.25 0.00 0.25 11 1 0.14 -0.27 -0.14 -0.14 -0.14 -0.27 -0.24 0.00 -0.25 12 1 -0.14 -0.27 -0.14 0.14 -0.14 -0.27 0.24 0.00 -0.25 13 1 -0.14 0.27 0.14 0.14 0.14 0.27 -0.24 0.00 -0.25 14 1 -0.14 -0.27 0.14 -0.14 0.14 -0.27 0.25 0.00 0.25 15 1 0.14 0.27 0.14 -0.14 0.14 0.27 0.24 0.00 -0.25 16 1 0.14 -0.27 0.14 0.14 0.14 -0.27 -0.25 0.00 0.25 10 11 12 T2U T2U T1U Frequencies -- 849.2883 849.2883 872.4592 Red. masses -- 1.4323 1.4323 1.9447 Frc consts -- 0.6087 0.6087 0.8722 IR Inten -- 0.0000 0.0000 6.1246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.00 0.05 -0.05 0.02 0.07 0.07 2 6 -0.05 -0.05 0.00 0.00 -0.05 -0.05 0.02 -0.07 0.07 3 6 0.05 0.05 0.00 0.00 -0.05 0.05 0.02 -0.07 -0.07 4 6 0.05 -0.05 0.00 0.00 0.05 0.05 0.02 0.07 -0.07 5 6 -0.05 -0.05 0.00 0.00 -0.05 -0.05 0.02 -0.07 0.07 6 6 0.05 0.05 0.00 0.00 -0.05 0.05 0.02 -0.07 -0.07 7 1 0.24 0.25 0.00 0.00 -0.25 0.25 -0.21 -0.19 -0.19 8 6 0.05 -0.05 0.00 0.00 0.05 0.05 0.02 0.07 -0.07 9 6 -0.05 0.05 0.00 0.00 0.05 -0.05 0.02 0.07 0.07 10 1 -0.24 0.25 0.00 0.00 0.25 -0.25 -0.21 0.19 0.19 11 1 0.25 -0.25 0.00 0.00 0.25 0.25 -0.21 0.19 -0.19 12 1 -0.25 -0.25 0.00 0.00 -0.25 -0.25 -0.21 -0.19 0.19 13 1 0.25 -0.25 0.00 0.00 0.25 0.25 -0.21 0.19 -0.19 14 1 0.24 0.25 0.00 0.00 -0.25 0.25 -0.21 -0.19 -0.19 15 1 -0.25 -0.25 0.00 0.00 -0.25 -0.25 -0.21 -0.19 0.19 16 1 -0.24 0.25 0.00 0.00 0.25 -0.25 -0.21 0.19 0.19 13 14 15 T1U T1U EG Frequencies -- 872.4592 872.4592 921.9720 Red. masses -- 1.9447 1.9447 1.4955 Frc consts -- 0.8722 0.8722 0.7490 IR Inten -- 6.1246 6.1246 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.02 0.07 0.02 0.07 0.00 0.05 -0.05 2 6 -0.07 0.07 -0.02 -0.07 0.02 -0.07 0.00 -0.05 -0.05 3 6 0.07 -0.07 -0.02 -0.07 0.02 0.07 0.00 -0.05 0.05 4 6 0.07 0.07 -0.02 0.07 0.02 -0.07 0.00 0.05 0.05 5 6 -0.07 0.07 -0.02 -0.07 0.02 -0.07 0.00 0.05 0.05 6 6 0.07 -0.07 -0.02 -0.07 0.02 0.07 0.00 0.05 -0.05 7 1 0.19 -0.19 0.21 -0.19 -0.21 0.19 0.00 0.24 -0.24 8 6 0.07 0.07 -0.02 0.07 0.02 -0.07 0.00 -0.05 -0.05 9 6 -0.07 -0.07 -0.02 0.07 0.02 0.07 0.00 -0.05 0.05 10 1 -0.19 -0.19 0.21 0.19 -0.21 0.19 0.00 -0.24 0.24 11 1 0.19 0.19 0.21 0.19 -0.21 -0.19 0.00 -0.24 -0.24 12 1 -0.19 0.19 0.21 -0.19 -0.21 -0.19 0.00 0.24 0.24 13 1 0.19 0.19 0.21 0.19 -0.21 -0.19 0.00 0.24 0.24 14 1 0.19 -0.19 0.21 -0.19 -0.21 0.19 0.00 -0.24 0.24 15 1 -0.19 0.19 0.21 -0.19 -0.21 -0.19 0.00 -0.24 -0.24 16 1 -0.19 -0.19 0.21 0.19 -0.21 0.19 0.00 0.24 -0.24 16 17 18 EG A1G A2U Frequencies -- 921.9720 1021.2999 1046.6526 Red. masses -- 1.4955 6.0254 6.3705 Frc consts -- 0.7490 3.7029 4.1118 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.03 0.14 0.14 0.14 -0.14 -0.14 -0.14 2 6 -0.06 -0.03 0.03 0.14 -0.14 0.14 0.14 -0.14 0.14 3 6 -0.06 -0.03 -0.03 0.14 -0.14 -0.14 -0.14 0.14 0.14 4 6 -0.06 0.03 -0.03 0.14 0.14 -0.14 0.14 0.14 -0.14 5 6 0.06 0.03 -0.03 -0.14 0.14 -0.14 0.14 -0.14 0.14 6 6 0.06 0.03 0.03 -0.14 0.14 0.14 -0.14 0.14 0.14 7 1 0.28 0.14 0.14 -0.15 0.15 0.15 -0.15 0.15 0.15 8 6 0.06 -0.03 0.03 -0.14 -0.14 0.14 0.14 0.14 -0.14 9 6 0.06 -0.03 -0.03 -0.14 -0.14 -0.14 -0.14 -0.14 -0.14 10 1 0.28 -0.14 -0.14 -0.15 -0.15 -0.15 -0.15 -0.15 -0.15 11 1 0.28 -0.14 0.14 -0.15 -0.15 0.15 0.15 0.15 -0.15 12 1 0.28 0.14 -0.14 -0.15 0.15 -0.15 0.15 -0.15 0.15 13 1 -0.28 0.14 -0.14 0.15 0.15 -0.15 0.15 0.15 -0.15 14 1 -0.28 -0.14 -0.14 0.15 -0.15 -0.15 -0.15 0.15 0.15 15 1 -0.28 -0.14 0.14 0.15 -0.15 0.15 0.15 -0.15 0.15 16 1 -0.28 0.14 0.14 0.15 0.15 0.15 -0.15 -0.15 -0.15 19 20 21 T2U T2U T2U Frequencies -- 1084.2729 1084.2729 1084.2729 Red. masses -- 2.6499 2.6499 2.6499 Frc consts -- 1.8355 1.8355 1.8355 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.10 0.10 -0.10 0.00 0.00 -0.10 0.10 2 6 -0.10 0.00 0.10 0.10 0.10 0.00 0.00 0.10 0.10 3 6 -0.10 0.00 -0.10 -0.10 -0.10 0.00 0.00 0.10 -0.10 4 6 0.10 0.00 0.10 -0.10 0.10 0.00 0.00 -0.10 -0.10 5 6 -0.10 0.00 0.10 0.10 0.10 0.00 0.00 0.10 0.10 6 6 -0.10 0.00 -0.10 -0.10 -0.10 0.00 0.00 0.10 -0.10 7 1 0.23 0.00 0.23 0.23 0.23 0.00 0.00 -0.23 0.23 8 6 0.10 0.00 0.10 -0.10 0.10 0.00 0.00 -0.10 -0.10 9 6 0.10 0.00 -0.10 0.10 -0.10 0.00 0.00 -0.10 0.10 10 1 -0.23 0.00 0.23 -0.23 0.23 0.00 0.00 0.23 -0.23 11 1 -0.23 0.00 -0.23 0.23 -0.23 0.00 0.00 0.23 0.23 12 1 0.23 0.00 -0.23 -0.23 -0.23 0.00 0.00 -0.23 -0.23 13 1 -0.23 0.00 -0.23 0.23 -0.23 0.00 0.00 0.23 0.23 14 1 0.23 0.00 0.23 0.23 0.23 0.00 0.00 -0.23 0.23 15 1 0.23 0.00 -0.23 -0.23 -0.23 0.00 0.00 -0.23 -0.23 16 1 -0.23 0.00 0.23 -0.23 0.23 0.00 0.00 0.23 -0.23 22 23 24 EG EG T1G Frequencies -- 1125.4660 1125.4660 1164.9305 Red. masses -- 2.4575 2.4575 1.2542 Frc consts -- 1.8341 1.8341 1.0028 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.05 0.00 0.09 -0.09 0.04 -0.04 0.00 2 6 0.10 0.05 -0.05 0.00 -0.09 -0.09 -0.04 -0.04 0.00 3 6 0.10 0.05 0.05 0.00 -0.09 0.09 -0.04 -0.04 0.00 4 6 0.10 -0.05 0.05 0.00 0.09 0.09 0.04 -0.04 0.00 5 6 -0.10 -0.05 0.05 0.00 0.09 0.09 0.04 0.04 0.00 6 6 -0.10 -0.05 -0.05 0.00 0.09 -0.09 0.04 0.04 0.00 7 1 0.27 0.13 0.14 0.00 -0.23 0.23 -0.25 -0.25 0.00 8 6 -0.10 0.05 -0.05 0.00 -0.09 -0.09 -0.04 0.04 0.00 9 6 -0.10 0.05 0.05 0.00 -0.09 0.09 -0.04 0.04 0.00 10 1 0.27 -0.13 -0.14 0.00 0.23 -0.23 0.25 -0.25 0.00 11 1 0.27 -0.13 0.14 0.00 0.23 0.23 0.25 -0.25 0.00 12 1 0.27 0.13 -0.14 0.00 -0.23 -0.23 -0.25 -0.25 0.00 13 1 -0.27 0.13 -0.14 0.00 -0.23 -0.23 -0.25 0.25 0.00 14 1 -0.27 -0.13 -0.14 0.00 0.23 -0.23 0.25 0.25 0.00 15 1 -0.27 -0.13 0.14 0.00 0.23 0.23 0.25 0.25 0.00 16 1 -0.27 0.13 0.14 0.00 -0.23 0.23 -0.25 0.25 0.00 25 26 27 T1G T1G EU Frequencies -- 1164.9305 1164.9305 1195.9983 Red. masses -- 1.2542 1.2542 1.4325 Frc consts -- 1.0028 1.0028 1.2072 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 0.00 0.04 -0.04 0.00 0.05 -0.05 2 6 0.04 0.00 -0.04 0.00 0.04 0.04 0.00 0.05 0.05 3 6 -0.04 0.00 -0.04 0.00 -0.04 0.04 0.00 -0.05 0.05 4 6 -0.04 0.00 -0.04 0.00 -0.04 -0.04 0.00 -0.05 -0.05 5 6 -0.04 0.00 0.04 0.00 -0.04 -0.04 0.00 0.05 0.05 6 6 0.04 0.00 0.04 0.00 0.04 -0.04 0.00 -0.05 0.05 7 1 -0.25 0.00 -0.25 0.00 -0.25 0.25 0.01 0.25 -0.24 8 6 0.04 0.00 0.04 0.00 0.04 0.04 0.00 -0.05 -0.05 9 6 -0.04 0.00 0.04 0.00 -0.04 0.04 0.00 0.05 -0.05 10 1 0.25 0.00 -0.25 0.00 0.25 -0.25 0.01 -0.25 0.24 11 1 -0.25 0.00 -0.25 0.00 -0.25 -0.25 -0.01 0.25 0.24 12 1 0.25 0.00 -0.25 0.00 0.25 0.25 -0.01 -0.25 -0.24 13 1 0.25 0.00 0.25 0.00 0.25 0.25 -0.01 0.25 0.24 14 1 0.25 0.00 0.25 0.00 0.25 -0.25 0.01 0.25 -0.24 15 1 -0.25 0.00 0.25 0.00 -0.25 -0.25 -0.01 -0.25 -0.24 16 1 -0.25 0.00 0.25 0.00 -0.25 0.25 0.01 -0.25 0.24 28 29 30 EU T2G T2G Frequencies -- 1195.9983 1244.3465 1244.3465 Red. masses -- 1.4325 2.1467 2.1467 Frc consts -- 1.2072 1.9585 1.9585 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 0.11 0.00 0.00 0.00 0.11 0.00 2 6 -0.06 -0.03 0.03 -0.11 0.00 0.00 0.00 -0.11 0.00 3 6 0.06 0.03 0.03 0.11 0.00 0.00 0.00 0.11 0.00 4 6 -0.06 0.03 -0.03 -0.11 0.00 0.00 0.00 -0.11 0.00 5 6 -0.06 -0.03 0.03 0.11 0.00 0.00 0.00 0.11 0.00 6 6 0.06 0.03 0.03 -0.11 0.00 0.00 0.00 -0.11 0.00 7 1 -0.28 -0.14 -0.15 0.23 0.17 0.17 0.17 0.23 -0.17 8 6 -0.06 0.03 -0.03 0.11 0.00 0.00 0.00 0.11 0.00 9 6 0.06 -0.03 -0.03 -0.11 0.00 0.00 0.00 -0.11 0.00 10 1 -0.28 0.14 0.15 0.23 -0.17 -0.17 -0.17 0.23 -0.17 11 1 0.28 -0.14 0.15 -0.23 0.17 -0.17 0.17 -0.23 -0.17 12 1 0.28 0.14 -0.15 -0.23 -0.17 0.17 -0.17 -0.23 -0.17 13 1 0.28 -0.14 0.15 0.23 -0.17 0.17 -0.17 0.23 0.17 14 1 -0.28 -0.14 -0.15 -0.23 -0.17 -0.17 -0.17 -0.23 0.17 15 1 0.28 0.14 -0.15 0.23 0.17 -0.17 0.17 0.23 0.17 16 1 -0.28 0.14 0.15 -0.23 0.17 0.17 0.17 -0.23 0.17 31 32 33 T2G T1U T1U Frequencies -- 1244.3465 1286.0873 1286.0873 Red. masses -- 2.1467 1.7609 1.7609 Frc consts -- 1.9585 1.7160 1.7160 IR Inten -- 0.0000 1.9178 1.9178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.03 -0.06 -0.06 -0.06 -0.06 0.03 2 6 0.00 0.00 -0.11 0.03 0.06 -0.06 -0.06 0.06 0.03 3 6 0.00 0.00 0.11 0.03 0.06 0.06 0.06 -0.06 0.03 4 6 0.00 0.00 -0.11 0.03 -0.06 0.06 0.06 0.06 0.03 5 6 0.00 0.00 0.11 0.03 0.06 -0.06 -0.06 0.06 0.03 6 6 0.00 0.00 -0.11 0.03 0.06 0.06 0.06 -0.06 0.03 7 1 0.17 -0.17 0.23 -0.31 -0.10 -0.10 -0.10 0.10 -0.31 8 6 0.00 0.00 0.11 0.03 -0.06 0.06 0.06 0.06 0.03 9 6 0.00 0.00 -0.11 0.03 -0.06 -0.06 -0.06 -0.06 0.03 10 1 -0.17 -0.17 0.23 -0.31 0.10 0.10 0.10 0.10 -0.31 11 1 -0.17 -0.17 -0.23 -0.31 0.10 -0.10 -0.10 -0.10 -0.31 12 1 0.17 -0.17 -0.23 -0.31 -0.10 0.10 0.10 -0.10 -0.31 13 1 0.17 0.17 0.23 -0.31 0.10 -0.10 -0.10 -0.10 -0.31 14 1 -0.17 0.17 -0.23 -0.31 -0.10 -0.10 -0.10 0.10 -0.31 15 1 -0.17 0.17 0.23 -0.31 -0.10 0.10 0.10 -0.10 -0.31 16 1 0.17 0.17 -0.23 -0.31 0.10 0.10 0.10 0.10 -0.31 34 35 36 T1U A2U T2G Frequencies -- 1286.0873 3110.3940 3120.7630 Red. masses -- 1.7609 1.0886 1.0878 Frc consts -- 1.7160 6.2052 6.2421 IR Inten -- 1.9178 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 0.02 0.02 0.02 0.01 0.01 0.01 2 6 0.06 0.03 0.06 -0.02 0.02 -0.02 0.02 -0.02 0.02 3 6 0.06 0.03 -0.06 0.02 -0.02 -0.02 -0.01 0.01 0.01 4 6 -0.06 0.03 0.06 -0.02 -0.02 0.02 -0.02 -0.02 0.02 5 6 0.06 0.03 0.06 -0.02 0.02 -0.02 -0.02 0.02 -0.02 6 6 0.06 0.03 -0.06 0.02 -0.02 -0.02 0.01 -0.01 -0.01 7 1 -0.10 -0.31 0.10 -0.20 0.20 0.20 -0.09 0.10 0.09 8 6 -0.06 0.03 0.06 -0.02 -0.02 0.02 0.02 0.02 -0.02 9 6 -0.06 0.03 -0.06 0.02 0.02 0.02 -0.01 -0.01 -0.01 10 1 0.10 -0.31 0.10 -0.20 -0.20 -0.20 0.09 0.10 0.09 11 1 0.10 -0.31 -0.10 0.20 0.20 -0.20 -0.27 -0.27 0.27 12 1 -0.10 -0.31 -0.10 0.20 -0.20 0.20 0.27 -0.27 0.27 13 1 0.10 -0.31 -0.10 0.20 0.20 -0.20 0.27 0.27 -0.27 14 1 -0.10 -0.31 0.10 -0.20 0.20 0.20 0.09 -0.10 -0.09 15 1 -0.10 -0.31 -0.10 0.20 -0.20 0.20 -0.27 0.27 -0.27 16 1 0.10 -0.31 0.10 -0.20 -0.20 -0.20 -0.09 -0.10 -0.09 37 38 39 T2G T2G T1U Frequencies -- 3120.7630 3120.7630 3127.8176 Red. masses -- 1.0878 1.0878 1.0926 Frc consts -- 6.2421 6.2421 6.2976 IR Inten -- 0.0000 0.0000 140.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.02 0.02 0.02 0.02 0.02 0.02 2 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 -0.02 0.02 3 6 -0.02 0.02 0.02 0.02 -0.02 -0.02 0.02 -0.02 -0.02 4 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 5 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.02 -0.02 0.02 6 6 0.02 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.02 -0.02 7 1 -0.27 0.27 0.27 0.20 -0.20 -0.20 -0.21 0.22 0.22 8 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.02 0.02 -0.02 9 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.02 0.02 0.02 10 1 0.27 0.27 0.27 0.20 0.20 0.20 -0.19 -0.19 -0.19 11 1 0.09 0.09 -0.10 -0.20 -0.20 0.20 -0.20 -0.21 0.21 12 1 -0.09 0.09 -0.10 -0.20 0.20 -0.20 -0.20 0.20 -0.20 13 1 -0.09 -0.09 0.10 0.20 0.20 -0.20 -0.20 -0.21 0.21 14 1 0.27 -0.27 -0.27 -0.20 0.20 0.20 -0.21 0.22 0.22 15 1 0.09 -0.09 0.10 0.20 -0.20 0.20 -0.20 0.20 -0.20 16 1 -0.27 -0.27 -0.27 -0.20 -0.20 -0.20 -0.19 -0.19 -0.19 40 41 42 T1U T1U A1G Frequencies -- 3127.8176 3127.8176 3145.6273 Red. masses -- 1.0926 1.0926 1.0994 Frc consts -- 6.2976 6.2976 6.4093 IR Inten -- 140.6337 140.6337 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.03 0.02 0.02 0.02 2 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.02 -0.02 0.02 3 6 0.00 0.00 0.00 -0.03 0.02 0.02 0.02 -0.02 -0.02 4 6 -0.03 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 5 6 0.03 -0.02 0.03 0.00 0.00 0.00 -0.02 0.02 -0.02 6 6 0.00 0.00 0.00 -0.03 0.02 0.02 -0.02 0.02 0.02 7 1 -0.02 0.02 0.02 0.28 -0.28 -0.28 0.20 -0.20 -0.20 8 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 9 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.02 -0.02 -0.02 10 1 0.02 0.02 0.02 -0.30 -0.29 -0.29 0.20 0.20 0.20 11 1 0.29 0.29 -0.29 0.01 0.01 -0.01 0.20 0.20 -0.20 12 1 -0.29 0.29 -0.29 -0.03 0.03 -0.03 0.20 -0.20 0.20 13 1 0.29 0.29 -0.29 0.01 0.01 -0.01 -0.20 -0.20 0.20 14 1 -0.02 0.02 0.02 0.28 -0.28 -0.28 -0.20 0.20 0.20 15 1 -0.29 0.29 -0.29 -0.03 0.03 -0.03 -0.20 0.20 -0.20 16 1 0.02 0.02 0.02 -0.30 -0.29 -0.29 -0.20 -0.20 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 538.12214 538.12214 538.12214 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 24. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16096 0.16096 0.16096 Rotational constants (GHZ): 3.35378 3.35378 3.35378 Zero-point vibrational energy 352440.2 (Joules/Mol) 84.23524 (Kcal/Mol) Vibrational temperatures: 902.75 902.75 989.27 989.27 989.27 (Kelvin) 1220.58 1220.58 1220.58 1221.93 1221.93 1221.93 1255.27 1255.27 1255.27 1326.51 1326.51 1469.42 1505.90 1560.02 1560.02 1560.02 1619.29 1619.29 1676.07 1676.07 1676.07 1720.77 1720.77 1790.33 1790.33 1790.33 1850.39 1850.39 1850.39 4475.16 4490.08 4490.08 4490.08 4500.23 4500.23 4500.23 4525.85 Zero-point correction= 0.134237 (Hartree/Particle) Thermal correction to Energy= 0.138745 Thermal correction to Enthalpy= 0.139689 Thermal correction to Gibbs Free Energy= 0.109051 Sum of electronic and zero-point Energies= -309.326229 Sum of electronic and thermal Energies= -309.321722 Sum of electronic and thermal Enthalpies= -309.320778 Sum of electronic and thermal Free Energies= -309.351416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.064 20.652 64.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 20.231 Vibrational 85.286 14.690 4.415 Q Log10(Q) Ln(Q) Total Bot 0.692114D-50 -50.159822 -115.497259 Total V=0 0.384561D+12 11.584965 26.675368 Vib (Bot) 0.281724D-61 -61.550176 -141.724517 Vib (V=0) 0.156535D+01 0.194611 0.448109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.588785D+04 3.769956 8.680646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023633 0.000023633 -0.000023633 2 6 -0.000023633 0.000023633 0.000023633 3 6 0.000023633 0.000023633 0.000023633 4 6 0.000023633 0.000023633 -0.000023633 5 6 0.000023633 -0.000023633 -0.000023633 6 6 -0.000023633 -0.000023633 -0.000023633 7 1 -0.000000310 -0.000000310 -0.000000310 8 6 -0.000023633 -0.000023633 0.000023633 9 6 0.000023633 -0.000023633 0.000023633 10 1 0.000000310 -0.000000310 0.000000310 11 1 -0.000000310 -0.000000310 0.000000310 12 1 0.000000310 -0.000000310 -0.000000310 13 1 0.000000310 0.000000310 -0.000000310 14 1 0.000000310 0.000000310 0.000000310 15 1 -0.000000310 0.000000310 0.000000310 16 1 -0.000000310 0.000000310 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023633 RMS 0.000016713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023943 RMS 0.000006253 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 --- 0.01211 0.01211 0.01211 0.01482 0.01482 Eigenvalues --- 0.01482 0.01691 0.01691 0.02320 0.02320 Eigenvalues --- 0.02320 0.02679 0.02679 0.03191 0.03191 Eigenvalues --- 0.03191 0.05503 0.05503 0.07047 0.07047 Eigenvalues --- 0.07047 0.09809 0.11971 0.11971 0.11971 Eigenvalues --- 0.14102 0.14102 0.14102 0.14505 0.14505 Eigenvalues --- 0.14505 0.24694 0.24694 0.25723 0.34336 Eigenvalues --- 0.34419 0.34419 0.34419 0.34440 0.34440 Eigenvalues --- 0.34440 0.34747 Angle between quadratic step and forces= 1.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R2 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R3 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R4 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R5 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R6 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R7 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R8 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R9 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R10 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R11 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R12 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R13 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R14 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R15 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R16 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R17 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R18 2.96763 0.00002 0.00000 0.00009 0.00009 2.96772 R19 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R20 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A6 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A11 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A12 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A13 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A14 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A15 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A16 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A17 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A18 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A19 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A20 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A21 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A22 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A23 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A24 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A26 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A27 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A29 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A30 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A31 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A32 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A33 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A34 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A35 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A36 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A37 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A38 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A39 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A40 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A41 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A42 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A43 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A44 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A45 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A46 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A47 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 A48 2.18628 0.00000 0.00000 0.00000 0.00000 2.18628 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D7 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D8 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D12 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D13 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D16 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D17 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D20 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D24 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D25 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D30 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D31 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D34 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D35 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D39 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D40 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D43 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D44 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D48 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D49 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D52 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D53 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D60 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D61 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D62 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D66 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D67 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D70 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D71 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D75 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D76 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D77 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D84 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D85 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D88 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D89 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D93 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D94 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D97 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D98 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D102 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D103 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D106 -2.35619 0.00000 0.00000 0.00000 0.00000 -2.35619 D107 2.35619 0.00000 0.00000 0.00000 0.00000 2.35619 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.333314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5704 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5704 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5704 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5704 -DE/DX = 0.0 ! ! R6 R(2,8) 1.5704 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5704 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5704 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0919 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5704 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5704 -DE/DX = 0.0 ! ! R14 R(5,9) 1.5704 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0919 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R17 R(6,8) 1.5704 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5704 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0919 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,16) 125.2644 -DE/DX = 0.0 ! ! A4 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(4,1,16) 125.2644 -DE/DX = 0.0 ! ! A6 A(6,1,16) 125.2644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.0 -DE/DX = 0.0 ! ! A9 A(1,2,15) 125.2644 -DE/DX = 0.0 ! ! A10 A(3,2,8) 90.0 -DE/DX = 0.0 ! ! A11 A(3,2,15) 125.2644 -DE/DX = 0.0 ! ! A12 A(8,2,15) 125.2644 -DE/DX = 0.0 ! ! A13 A(2,3,4) 90.0 -DE/DX = 0.0 ! ! A14 A(2,3,9) 90.0 -DE/DX = 0.0 ! ! A15 A(2,3,14) 125.2644 -DE/DX = 0.0 ! ! A16 A(4,3,9) 90.0 -DE/DX = 0.0 ! ! A17 A(4,3,14) 125.2644 -DE/DX = 0.0 ! ! A18 A(9,3,14) 125.2644 -DE/DX = 0.0 ! ! A19 A(1,4,3) 90.0 -DE/DX = 0.0 ! ! A20 A(1,4,5) 90.0 -DE/DX = 0.0 ! ! A21 A(1,4,13) 125.2644 -DE/DX = 0.0 ! ! A22 A(3,4,5) 90.0 -DE/DX = 0.0 ! ! A23 A(3,4,13) 125.2644 -DE/DX = 0.0 ! ! A24 A(5,4,13) 125.2644 -DE/DX = 0.0 ! ! A25 A(4,5,6) 90.0 -DE/DX = 0.0 ! ! A26 A(4,5,9) 90.0 -DE/DX = 0.0 ! ! A27 A(4,5,12) 125.2644 -DE/DX = 0.0 ! ! A28 A(6,5,9) 90.0 -DE/DX = 0.0 ! ! A29 A(6,5,12) 125.2644 -DE/DX = 0.0 ! ! A30 A(9,5,12) 125.2644 -DE/DX = 0.0 ! ! A31 A(1,6,5) 90.0 -DE/DX = 0.0 ! ! A32 A(1,6,7) 125.2644 -DE/DX = 0.0 ! ! A33 A(1,6,8) 90.0 -DE/DX = 0.0 ! ! A34 A(5,6,7) 125.2644 -DE/DX = 0.0 ! ! A35 A(5,6,8) 90.0 -DE/DX = 0.0 ! ! A36 A(7,6,8) 125.2644 -DE/DX = 0.0 ! ! A37 A(2,8,6) 90.0 -DE/DX = 0.0 ! ! A38 A(2,8,9) 90.0 -DE/DX = 0.0 ! ! A39 A(2,8,11) 125.2644 -DE/DX = 0.0 ! ! A40 A(6,8,9) 90.0 -DE/DX = 0.0 ! ! A41 A(6,8,11) 125.2644 -DE/DX = 0.0 ! ! A42 A(9,8,11) 125.2644 -DE/DX = 0.0 ! ! A43 A(3,9,5) 90.0 -DE/DX = 0.0 ! ! A44 A(3,9,8) 90.0 -DE/DX = 0.0 ! ! A45 A(3,9,10) 125.2644 -DE/DX = 0.0 ! ! A46 A(5,9,8) 90.0 -DE/DX = 0.0 ! ! A47 A(5,9,10) 125.2644 -DE/DX = 0.0 ! ! A48 A(8,9,10) 125.2644 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -90.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 135.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 90.0 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,2,15) -135.0 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -135.0 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 135.0 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 90.0 -DE/DX = 0.0 ! ! D12 D(2,1,4,13) -135.0 -DE/DX = 0.0 ! ! D13 D(6,1,4,3) -90.0 -DE/DX = 0.0 ! ! D14 D(6,1,4,5) 0.0 -DE/DX = 0.0 ! ! D15 D(6,1,4,13) 135.0 -DE/DX = 0.0 ! ! D16 D(16,1,4,3) 135.0 -DE/DX = 0.0 ! ! D17 D(16,1,4,5) -135.0 -DE/DX = 0.0 ! ! D18 D(16,1,4,13) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,6,5) -90.0 -DE/DX = 0.0 ! ! D20 D(2,1,6,7) 135.0 -DE/DX = 0.0 ! ! D21 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D22 D(4,1,6,5) 0.0 -DE/DX = 0.0 ! ! D23 D(4,1,6,7) -135.0 -DE/DX = 0.0 ! ! D24 D(4,1,6,8) 90.0 -DE/DX = 0.0 ! ! D25 D(16,1,6,5) 135.0 -DE/DX = 0.0 ! ! D26 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D27 D(16,1,6,8) -135.0 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D29 D(1,2,3,9) -90.0 -DE/DX = 0.0 ! ! D30 D(1,2,3,14) 135.0 -DE/DX = 0.0 ! ! D31 D(8,2,3,4) 90.0 -DE/DX = 0.0 ! ! D32 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D33 D(8,2,3,14) -135.0 -DE/DX = 0.0 ! ! D34 D(15,2,3,4) -135.0 -DE/DX = 0.0 ! ! D35 D(15,2,3,9) 135.0 -DE/DX = 0.0 ! ! D36 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D37 D(1,2,8,6) 0.0 -DE/DX = 0.0 ! ! D38 D(1,2,8,9) 90.0 -DE/DX = 0.0 ! ! D39 D(1,2,8,11) -135.0 -DE/DX = 0.0 ! ! D40 D(3,2,8,6) -90.0 -DE/DX = 0.0 ! ! D41 D(3,2,8,9) 0.0 -DE/DX = 0.0 ! ! D42 D(3,2,8,11) 135.0 -DE/DX = 0.0 ! ! D43 D(15,2,8,6) 135.0 -DE/DX = 0.0 ! ! D44 D(15,2,8,9) -135.0 -DE/DX = 0.0 ! ! D45 D(15,2,8,11) 0.0 -DE/DX = 0.0 ! ! D46 D(2,3,4,1) 0.0 -DE/DX = 0.0 ! ! D47 D(2,3,4,5) -90.0 -DE/DX = 0.0 ! ! D48 D(2,3,4,13) 135.0 -DE/DX = 0.0 ! ! D49 D(9,3,4,1) 90.0 -DE/DX = 0.0 ! ! D50 D(9,3,4,5) 0.0 -DE/DX = 0.0 ! ! D51 D(9,3,4,13) -135.0 -DE/DX = 0.0 ! ! D52 D(14,3,4,1) -135.0 -DE/DX = 0.0 ! ! D53 D(14,3,4,5) 135.0 -DE/DX = 0.0 ! ! D54 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D55 D(2,3,9,5) 90.0 -DE/DX = 0.0 ! ! D56 D(2,3,9,8) 0.0 -DE/DX = 0.0 ! ! D57 D(2,3,9,10) -135.0 -DE/DX = 0.0 ! ! D58 D(4,3,9,5) 0.0 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) -90.0 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) 135.0 -DE/DX = 0.0 ! ! D61 D(14,3,9,5) -135.0 -DE/DX = 0.0 ! ! D62 D(14,3,9,8) 135.0 -DE/DX = 0.0 ! ! D63 D(14,3,9,10) 0.0 -DE/DX = 0.0 ! ! D64 D(1,4,5,6) 0.0 -DE/DX = 0.0 ! ! D65 D(1,4,5,9) -90.0 -DE/DX = 0.0 ! ! D66 D(1,4,5,12) 135.0 -DE/DX = 0.0 ! ! D67 D(3,4,5,6) 90.0 -DE/DX = 0.0 ! ! D68 D(3,4,5,9) 0.0 -DE/DX = 0.0 ! ! D69 D(3,4,5,12) -135.0 -DE/DX = 0.0 ! ! D70 D(13,4,5,6) -135.0 -DE/DX = 0.0 ! ! D71 D(13,4,5,9) 135.0 -DE/DX = 0.0 ! ! D72 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D73 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D74 D(4,5,6,7) 135.0 -DE/DX = 0.0 ! ! D75 D(4,5,6,8) -90.0 -DE/DX = 0.0 ! ! D76 D(9,5,6,1) 90.0 -DE/DX = 0.0 ! ! D77 D(9,5,6,7) -135.0 -DE/DX = 0.0 ! ! D78 D(9,5,6,8) 0.0 -DE/DX = 0.0 ! ! D79 D(12,5,6,1) -135.0 -DE/DX = 0.0 ! ! D80 D(12,5,6,7) 0.0 -DE/DX = 0.0 ! ! D81 D(12,5,6,8) 135.0 -DE/DX = 0.0 ! ! D82 D(4,5,9,3) 0.0 -DE/DX = 0.0 ! ! D83 D(4,5,9,8) 90.0 -DE/DX = 0.0 ! ! D84 D(4,5,9,10) -135.0 -DE/DX = 0.0 ! ! D85 D(6,5,9,3) -90.0 -DE/DX = 0.0 ! ! D86 D(6,5,9,8) 0.0 -DE/DX = 0.0 ! ! D87 D(6,5,9,10) 135.0 -DE/DX = 0.0 ! ! D88 D(12,5,9,3) 135.0 -DE/DX = 0.0 ! ! D89 D(12,5,9,8) -135.0 -DE/DX = 0.0 ! ! D90 D(12,5,9,10) 0.0 -DE/DX = 0.0 ! ! D91 D(1,6,8,2) 0.0 -DE/DX = 0.0 ! ! D92 D(1,6,8,9) -90.0 -DE/DX = 0.0 ! ! D93 D(1,6,8,11) 135.0 -DE/DX = 0.0 ! ! D94 D(5,6,8,2) 90.0 -DE/DX = 0.0 ! ! D95 D(5,6,8,9) 0.0 -DE/DX = 0.0 ! ! D96 D(5,6,8,11) -135.0 -DE/DX = 0.0 ! ! D97 D(7,6,8,2) -135.0 -DE/DX = 0.0 ! ! D98 D(7,6,8,9) 135.0 -DE/DX = 0.0 ! ! D99 D(7,6,8,11) 0.0 -DE/DX = 0.0 ! ! D100 D(2,8,9,3) 0.0 -DE/DX = 0.0 ! ! D101 D(2,8,9,5) -90.0 -DE/DX = 0.0 ! ! D102 D(2,8,9,10) 135.0 -DE/DX = 0.0 ! ! D103 D(6,8,9,3) 90.0 -DE/DX = 0.0 ! ! D104 D(6,8,9,5) 0.0 -DE/DX = 0.0 ! ! D105 D(6,8,9,10) -135.0 -DE/DX = 0.0 ! ! D106 D(11,8,9,3) -135.0 -DE/DX = 0.0 ! ! D107 D(11,8,9,5) 135.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 10.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 20 12:16:42 2017.