Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672916/Gau-12745.inp" -scrdir="/scratch/webmo-13362/672916/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12746. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C17H14O trans,trans-dibenzylacetone ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 19 A27 24 D26 0 H 18 B29 17 A28 1 D27 0 H 17 B30 1 A29 2 D28 0 O 1 B31 2 A30 3 D29 0 Variables: B1 1.54 B2 1.309 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.309 B18 1.54 B19 1.4245 B20 1.4245 B21 1.4245 B22 1.4245 B23 1.4245 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.275 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. D1 180. D2 0. D3 -180. D4 0. D5 0. D6 0. D7 -180. D8 -180. D9 -180. D10 180. D11 -180. D12 0. D13 -180. D14 180. D15 -180. D16 -180. D17 0. D18 180. D19 0. D20 0. D21 0. D22 -180. D23 180. D24 -180. D25 180. D26 180. D27 0. D28 0. D29 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,17) 1.54 estimate D2E/DX2 ! ! R3 R(1,32) 1.275 estimate D2E/DX2 ! ! R4 R(2,3) 1.309 estimate D2E/DX2 ! ! R5 R(2,16) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,15) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,14) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,13) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,12) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(8,11) 1.09 estimate D2E/DX2 ! ! R18 R(9,10) 1.09 estimate D2E/DX2 ! ! R19 R(17,18) 1.309 estimate D2E/DX2 ! ! R20 R(17,31) 1.09 estimate D2E/DX2 ! ! R21 R(18,19) 1.54 estimate D2E/DX2 ! ! R22 R(18,30) 1.09 estimate D2E/DX2 ! ! R23 R(19,20) 1.4245 estimate D2E/DX2 ! ! R24 R(19,24) 1.4245 estimate D2E/DX2 ! ! R25 R(20,21) 1.4245 estimate D2E/DX2 ! ! R26 R(20,29) 1.09 estimate D2E/DX2 ! ! R27 R(21,22) 1.4245 estimate D2E/DX2 ! ! R28 R(21,28) 1.09 estimate D2E/DX2 ! ! R29 R(22,23) 1.4245 estimate D2E/DX2 ! ! R30 R(22,27) 1.09 estimate D2E/DX2 ! ! R31 R(23,24) 1.4245 estimate D2E/DX2 ! ! R32 R(23,26) 1.09 estimate D2E/DX2 ! ! R33 R(24,25) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,32) 120.0 estimate D2E/DX2 ! ! A3 A(17,1,32) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,16) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,15) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,13) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,13) 120.0 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A25 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A26 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A27 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A28 A(1,17,18) 120.0 estimate D2E/DX2 ! ! A29 A(1,17,31) 120.0 estimate D2E/DX2 ! ! A30 A(18,17,31) 120.0 estimate D2E/DX2 ! ! A31 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A32 A(17,18,30) 120.0 estimate D2E/DX2 ! ! A33 A(19,18,30) 120.0 estimate D2E/DX2 ! ! A34 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A35 A(18,19,24) 120.0 estimate D2E/DX2 ! ! A36 A(20,19,24) 120.0 estimate D2E/DX2 ! ! A37 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A38 A(19,20,29) 120.0 estimate D2E/DX2 ! ! A39 A(21,20,29) 120.0 estimate D2E/DX2 ! ! A40 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A41 A(20,21,28) 120.0 estimate D2E/DX2 ! ! A42 A(22,21,28) 120.0 estimate D2E/DX2 ! ! A43 A(21,22,23) 120.0 estimate D2E/DX2 ! ! A44 A(21,22,27) 120.0 estimate D2E/DX2 ! ! A45 A(23,22,27) 120.0 estimate D2E/DX2 ! ! A46 A(22,23,24) 120.0 estimate D2E/DX2 ! ! A47 A(22,23,26) 120.0 estimate D2E/DX2 ! ! A48 A(24,23,26) 120.0 estimate D2E/DX2 ! ! A49 A(19,24,23) 120.0 estimate D2E/DX2 ! ! A50 A(19,24,25) 120.0 estimate D2E/DX2 ! ! A51 A(23,24,25) 120.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(32,1,2,16) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,17,18) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,17,31) 0.0 estimate D2E/DX2 ! ! D7 D(32,1,17,18) 0.0 estimate D2E/DX2 ! ! D8 D(32,1,17,31) -180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D11 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(16,2,3,15) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(15,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,14) -180.0 estimate D2E/DX2 ! ! D21 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D31 D(13,6,7,8) -180.0 estimate D2E/DX2 ! ! D32 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D35 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) -180.0 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D41 D(1,17,18,19) 180.0 estimate D2E/DX2 ! ! D42 D(1,17,18,30) 0.0 estimate D2E/DX2 ! ! D43 D(31,17,18,19) 0.0 estimate D2E/DX2 ! ! D44 D(31,17,18,30) 180.0 estimate D2E/DX2 ! ! D45 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D46 D(17,18,19,24) 180.0 estimate D2E/DX2 ! ! D47 D(30,18,19,20) 180.0 estimate D2E/DX2 ! ! D48 D(30,18,19,24) 0.0 estimate D2E/DX2 ! ! D49 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D50 D(18,19,20,29) 0.0 estimate D2E/DX2 ! ! D51 D(24,19,20,21) 0.0 estimate D2E/DX2 ! ! D52 D(24,19,20,29) 180.0 estimate D2E/DX2 ! ! D53 D(18,19,24,23) -180.0 estimate D2E/DX2 ! ! D54 D(18,19,24,25) 0.0 estimate D2E/DX2 ! ! D55 D(20,19,24,23) 0.0 estimate D2E/DX2 ! ! D56 D(20,19,24,25) 180.0 estimate D2E/DX2 ! ! D57 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D58 D(19,20,21,28) 180.0 estimate D2E/DX2 ! ! D59 D(29,20,21,22) 180.0 estimate D2E/DX2 ! ! D60 D(29,20,21,28) 0.0 estimate D2E/DX2 ! ! D61 D(20,21,22,23) 0.0 estimate D2E/DX2 ! ! D62 D(20,21,22,27) -180.0 estimate D2E/DX2 ! ! D63 D(28,21,22,23) 180.0 estimate D2E/DX2 ! ! D64 D(28,21,22,27) 0.0 estimate D2E/DX2 ! ! D65 D(21,22,23,24) 0.0 estimate D2E/DX2 ! ! D66 D(21,22,23,26) 180.0 estimate D2E/DX2 ! ! D67 D(27,22,23,24) 180.0 estimate D2E/DX2 ! ! D68 D(27,22,23,26) 0.0 estimate D2E/DX2 ! ! D69 D(22,23,24,19) 0.0 estimate D2E/DX2 ! ! D70 D(22,23,24,25) 180.0 estimate D2E/DX2 ! ! D71 D(26,23,24,19) 180.0 estimate D2E/DX2 ! ! D72 D(26,23,24,25) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 166 maximum allowed number of steps= 192. 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 1.540000 3 6 0 1.133627 0.000000 2.194500 4 6 0 1.133627 0.000000 3.734500 5 6 0 -0.100026 0.000000 4.446750 6 6 0 -0.100026 0.000000 5.871250 7 6 0 1.133627 0.000000 6.583500 8 6 0 2.367280 0.000000 5.871250 9 6 0 2.367280 0.000000 4.446750 10 1 0 3.311248 -0.000000 3.901750 11 1 0 3.311248 0.000000 6.416250 12 1 0 1.133627 0.000000 7.673500 13 1 0 -1.043994 0.000000 6.416250 14 1 0 -1.043994 0.000000 3.901750 15 1 0 2.077595 0.000000 1.649500 16 1 0 -0.943968 0.000000 2.085000 17 6 0 -1.333679 -0.000000 -0.770000 18 6 0 -1.333679 -0.000000 -2.079000 19 6 0 -2.667358 -0.000000 -2.849000 20 6 0 -3.901011 -0.000000 -2.136750 21 6 0 -5.134665 -0.000000 -2.849000 22 6 0 -5.134665 -0.000000 -4.273500 23 6 0 -3.901011 -0.000000 -4.985750 24 6 0 -2.667358 -0.000000 -4.273500 25 1 0 -1.723391 -0.000000 -4.818500 26 1 0 -3.901011 -0.000000 -6.075750 27 1 0 -6.078632 -0.000000 -4.818500 28 1 0 -6.078632 -0.000000 -2.304000 29 1 0 -3.901011 -0.000000 -1.046750 30 1 0 -0.389711 -0.000000 -2.624000 31 1 0 -2.277647 -0.000000 -0.225000 32 8 0 1.104182 0.000000 -0.637500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 C 3.902768 2.470008 1.540000 0.000000 5 C 4.447875 2.908471 2.567982 1.424500 0.000000 6 C 5.872102 4.332405 3.878194 2.467306 1.424500 7 C 6.680388 5.169333 4.389000 2.849000 2.467306 8 C 6.330529 4.935964 3.878194 2.467306 2.849000 9 C 5.037619 3.748761 2.567982 1.424500 2.467306 10 H 5.117423 4.067214 2.767081 2.184034 3.454536 11 H 7.220293 5.894250 4.750285 3.454536 3.939000 12 H 7.756785 6.237382 5.479000 3.939000 3.454536 13 H 6.500630 4.986756 4.750285 3.454536 2.184034 14 H 4.039007 2.582206 2.767081 2.184034 1.090000 15 H 2.652782 2.080479 1.090000 2.288733 3.544946 16 H 2.288733 1.090000 2.080479 2.652782 2.508007 17 C 1.540000 2.667358 3.856924 5.135963 5.360632 18 C 2.470008 3.856924 4.934613 6.315408 6.641334 19 C 3.902768 5.135963 6.315408 7.601971 7.734285 20 C 4.447875 5.360632 6.641334 7.734285 7.601971 21 C 5.872102 6.754858 8.045395 9.090322 8.864285 22 C 6.680388 7.756389 9.007025 10.169540 10.069277 23 C 6.330529 7.602848 8.769468 10.069277 10.169540 24 C 5.037619 6.396216 7.502167 8.864285 9.090322 25 H 5.117423 6.587913 7.572630 9.017558 9.406390 26 H 7.220293 8.556725 9.682181 11.026722 11.187962 27 H 7.756785 8.796607 10.059764 11.187962 11.026722 28 H 6.500630 7.192086 8.500188 9.406390 9.017558 29 H 4.039007 4.680723 5.987762 6.943194 6.680272 30 H 2.652782 4.182197 5.053563 6.538431 7.076682 31 H 2.288733 2.881475 4.182197 5.226321 5.154346 32 O 1.275000 2.441460 2.832153 4.372099 5.224913 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 H 2.184034 1.090000 2.184034 3.454536 4.355242 13 H 1.090000 2.184034 3.454536 3.939000 5.029000 14 H 2.184034 3.454536 3.939000 3.454536 4.355242 15 H 4.750285 5.023488 4.231677 2.812210 2.567982 16 H 3.879166 4.955089 5.029916 4.067214 4.626818 17 C 6.754858 7.756389 7.602848 6.396216 6.587913 18 C 8.045395 9.007025 8.769468 7.502167 7.572630 19 C 9.090322 10.169540 10.069277 8.864285 9.017558 20 C 8.864285 10.069277 10.169540 9.090322 9.406390 21 C 10.069277 11.325349 11.503127 10.464566 10.812311 22 C 11.325349 12.536584 12.617255 11.503127 11.754495 23 C 11.503127 12.617255 12.536584 11.325349 11.445713 24 C 10.464566 11.503127 11.325349 10.069277 10.128102 25 H 10.812311 11.754495 11.445713 10.128102 10.069277 26 H 12.537077 13.623663 13.491564 12.248040 12.311263 27 H 12.248040 13.491564 13.623663 12.537077 12.814547 28 H 10.128102 11.445713 11.754495 10.812311 11.255274 29 H 7.893429 9.141570 9.335428 8.334868 8.746676 30 H 8.500188 9.332664 8.931421 7.589236 7.502167 31 H 6.473507 7.615278 7.664177 6.587913 6.947360 32 O 6.619210 7.221060 6.630177 5.238799 5.047369 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 15 H 4.923800 6.097512 5.697914 3.849279 0.000000 16 H 6.071786 5.962192 4.332405 1.819502 3.052786 17 C 8.556725 8.796607 7.192086 4.680723 4.182197 18 C 9.682181 10.059764 8.500188 5.987762 5.053563 19 C 11.026722 11.187962 9.406390 6.943194 6.538431 20 C 11.187962 11.026722 9.017558 6.680272 7.076682 21 C 12.537077 12.248040 10.128102 7.893429 8.500188 22 C 13.623663 13.491564 11.445713 9.141570 9.332664 23 C 13.491564 13.623663 11.754495 9.335428 8.931421 24 C 12.248040 12.537077 10.812311 8.334868 7.589236 25 H 12.311263 12.814547 11.255274 8.746676 7.502167 26 H 14.424519 14.642044 12.814547 10.378490 9.768481 27 H 14.642044 14.424519 12.311263 10.069277 10.409566 28 H 12.814547 12.311263 10.069277 7.991178 9.063896 29 H 10.378490 10.069277 7.991178 5.714036 6.558468 30 H 9.768481 10.409566 9.063896 6.558468 4.934613 31 H 8.679974 8.603667 6.754858 4.307199 4.741506 32 O 7.390976 8.311052 7.373605 5.021897 2.485538 16 17 18 19 20 16 H 0.000000 17 C 2.881475 0.000000 18 C 4.182197 1.309000 0.000000 19 C 5.226321 2.470008 1.540000 0.000000 20 C 5.154346 2.908471 2.567982 1.424500 0.000000 21 C 6.473507 4.332405 3.878194 2.467306 1.424500 22 C 7.615278 5.169333 4.389000 2.849000 2.467306 23 C 7.664177 4.935964 3.878194 2.467306 2.849000 24 C 6.587913 3.748761 2.567982 1.424500 2.467306 25 H 6.947360 4.067214 2.767081 2.184034 3.454536 26 H 8.679974 5.894250 4.750285 3.454536 3.939000 27 H 8.603667 6.237382 5.479000 3.939000 3.454536 28 H 6.754858 4.986756 4.750285 3.454536 2.184034 29 H 4.307199 2.582206 2.767081 2.184034 1.090000 30 H 4.741506 2.080479 1.090000 2.288733 3.544946 31 H 2.667358 1.090000 2.080479 2.652782 2.508007 32 O 3.406894 2.441460 2.832153 4.372099 5.224913 21 22 23 24 25 21 C 0.000000 22 C 1.424500 0.000000 23 C 2.467306 1.424500 0.000000 24 C 2.849000 2.467306 1.424500 0.000000 25 H 3.939000 3.454536 2.184034 1.090000 0.000000 26 H 3.454536 2.184034 1.090000 2.184034 2.514500 27 H 2.184034 1.090000 2.184034 3.454536 4.355242 28 H 1.090000 2.184034 3.454536 3.939000 5.029000 29 H 2.184034 3.454536 3.939000 3.454536 4.355242 30 H 4.750285 5.023488 4.231677 2.812210 2.567982 31 H 3.879166 4.955089 5.029916 4.067214 4.626818 32 O 6.619210 7.221060 6.630177 5.238799 5.047369 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 H 4.355242 2.514500 0.000000 29 H 5.029000 4.355242 2.514500 0.000000 30 H 4.923800 6.097512 5.697914 3.849279 0.000000 31 H 6.071786 5.962192 4.332405 1.819502 3.052786 32 O 7.390976 8.311052 7.373605 5.021897 2.485538 31 32 31 H 0.000000 32 O 3.406894 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 1.094573 2 6 0 0.000000 1.333679 0.324573 3 6 0 0.000000 2.467306 0.979073 4 6 0 0.000000 3.800985 0.209073 5 6 0 0.000000 3.800985 -1.215427 6 6 0 0.000000 5.034639 -1.927677 7 6 0 0.000000 6.268292 -1.215427 8 6 0 0.000000 6.268292 0.209073 9 6 0 0.000000 5.034639 0.921323 10 1 0 0.000000 5.034639 2.011323 11 1 0 0.000000 7.212260 0.754073 12 1 0 0.000000 7.212260 -1.760427 13 1 0 0.000000 5.034639 -3.017677 14 1 0 0.000000 2.857018 -1.760427 15 1 0 0.000000 2.467306 2.069073 16 1 0 0.000000 1.333679 -0.765427 17 6 0 -0.000000 -1.333679 0.324573 18 6 0 -0.000000 -2.467306 0.979073 19 6 0 -0.000000 -3.800985 0.209073 20 6 0 -0.000000 -3.800985 -1.215427 21 6 0 -0.000000 -5.034639 -1.927677 22 6 0 -0.000000 -6.268292 -1.215427 23 6 0 -0.000000 -6.268292 0.209073 24 6 0 -0.000000 -5.034639 0.921323 25 1 0 -0.000000 -5.034639 2.011323 26 1 0 -0.000000 -7.212260 0.754073 27 1 0 -0.000000 -7.212260 -1.760427 28 1 0 -0.000000 -5.034639 -3.017677 29 1 0 -0.000000 -2.857018 -1.760427 30 1 0 -0.000000 -2.467306 2.069073 31 1 0 -0.000000 -1.333679 -0.765427 32 8 0 0.000000 -0.000000 2.369573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3955379 0.1167391 0.1077275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1036.6315990101 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.38D-06 NBF= 213 75 83 199 NBsUse= 566 1.00D-06 EigRej= 7.19D-07 NBFU= 211 75 83 197 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (A2) (B1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -731.618233847 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10593 -10.27283 -10.20870 -10.20869 -10.19880 Alpha occ. eigenvalues -- -10.19880 -10.19679 -10.19679 -10.19609 -10.19609 Alpha occ. eigenvalues -- -10.19592 -10.19592 -10.19562 -10.19562 -10.19518 Alpha occ. eigenvalues -- -10.19518 -10.18498 -10.18497 -1.00902 -0.86274 Alpha occ. eigenvalues -- -0.86267 -0.81133 -0.80657 -0.75540 -0.75513 Alpha occ. eigenvalues -- -0.74856 -0.73963 -0.66231 -0.62885 -0.62146 Alpha occ. eigenvalues -- -0.61585 -0.59548 -0.56067 -0.53619 -0.53361 Alpha occ. eigenvalues -- -0.52406 -0.49458 -0.47708 -0.46756 -0.46396 Alpha occ. eigenvalues -- -0.45848 -0.43948 -0.43595 -0.43397 -0.42961 Alpha occ. eigenvalues -- -0.41994 -0.39756 -0.39318 -0.38301 -0.38217 Alpha occ. eigenvalues -- -0.37504 -0.36358 -0.35898 -0.35602 -0.35267 Alpha occ. eigenvalues -- -0.31665 -0.30557 -0.26610 -0.26608 -0.25816 Alpha occ. eigenvalues -- -0.24673 -0.24402 Alpha virt. eigenvalues -- -0.09723 -0.05138 -0.03423 -0.03255 -0.01221 Alpha virt. eigenvalues -- -0.00524 0.00146 0.00747 0.01865 0.02013 Alpha virt. eigenvalues -- 0.02904 0.02961 0.03281 0.04110 0.04321 Alpha virt. eigenvalues -- 0.04360 0.05299 0.05532 0.05611 0.05929 Alpha virt. eigenvalues -- 0.06755 0.06808 0.07363 0.07798 0.08306 Alpha virt. eigenvalues -- 0.08365 0.08861 0.09070 0.09912 0.10552 Alpha virt. eigenvalues -- 0.11045 0.11427 0.12076 0.12258 0.12749 Alpha virt. eigenvalues -- 0.13015 0.13240 0.13609 0.13940 0.14063 Alpha virt. eigenvalues -- 0.14285 0.14391 0.14551 0.14859 0.15292 Alpha virt. eigenvalues -- 0.15483 0.16256 0.16425 0.16794 0.16987 Alpha virt. eigenvalues -- 0.17162 0.17476 0.18054 0.18726 0.18892 Alpha virt. eigenvalues -- 0.19059 0.19231 0.19232 0.19337 0.19843 Alpha virt. eigenvalues -- 0.20150 0.20464 0.20605 0.21087 0.21537 Alpha virt. eigenvalues -- 0.21870 0.22230 0.22749 0.22804 0.23015 Alpha virt. eigenvalues -- 0.23039 0.23088 0.23193 0.24036 0.24211 Alpha virt. eigenvalues -- 0.24619 0.24708 0.26209 0.26316 0.27792 Alpha virt. eigenvalues -- 0.28389 0.28704 0.29027 0.29195 0.29610 Alpha virt. eigenvalues -- 0.30013 0.30339 0.30577 0.30704 0.31347 Alpha virt. eigenvalues -- 0.31476 0.31714 0.33117 0.34489 0.34807 Alpha virt. eigenvalues -- 0.35850 0.36847 0.37509 0.38258 0.38743 Alpha virt. eigenvalues -- 0.40795 0.42056 0.42525 0.43409 0.43701 Alpha virt. eigenvalues -- 0.45636 0.45901 0.47527 0.47636 0.49017 Alpha virt. eigenvalues -- 0.49057 0.49415 0.49584 0.49610 0.50447 Alpha virt. eigenvalues -- 0.50501 0.50549 0.50898 0.51032 0.52015 Alpha virt. eigenvalues -- 0.52239 0.52428 0.52786 0.53240 0.53323 Alpha virt. eigenvalues -- 0.53674 0.54607 0.54785 0.54835 0.55565 Alpha virt. eigenvalues -- 0.56003 0.56388 0.56514 0.57228 0.59434 Alpha virt. eigenvalues -- 0.59614 0.59720 0.59777 0.60742 0.61379 Alpha virt. eigenvalues -- 0.62628 0.62699 0.62716 0.62891 0.62972 Alpha virt. eigenvalues -- 0.63133 0.64694 0.65237 0.65381 0.65703 Alpha virt. eigenvalues -- 0.66302 0.67341 0.67458 0.67824 0.68293 Alpha virt. eigenvalues -- 0.68440 0.69465 0.69621 0.70196 0.70679 Alpha virt. eigenvalues -- 0.70726 0.71598 0.72757 0.73820 0.73946 Alpha virt. eigenvalues -- 0.74487 0.74592 0.74608 0.75032 0.76642 Alpha virt. eigenvalues -- 0.76735 0.76844 0.77701 0.78369 0.78455 Alpha virt. eigenvalues -- 0.79353 0.79454 0.79969 0.80676 0.81424 Alpha virt. eigenvalues -- 0.81525 0.81624 0.82114 0.82373 0.82723 Alpha virt. eigenvalues -- 0.83665 0.83895 0.84135 0.85290 0.85841 Alpha virt. eigenvalues -- 0.85987 0.87294 0.88462 0.88764 0.90074 Alpha virt. eigenvalues -- 0.93484 0.93623 0.94189 0.94465 0.95667 Alpha virt. eigenvalues -- 1.00076 1.00222 1.01537 1.02041 1.03127 Alpha virt. eigenvalues -- 1.05251 1.05537 1.05781 1.07066 1.08226 Alpha virt. eigenvalues -- 1.09335 1.09368 1.10458 1.12244 1.12340 Alpha virt. eigenvalues -- 1.12556 1.15820 1.15838 1.15867 1.16965 Alpha virt. eigenvalues -- 1.18730 1.19008 1.19927 1.20387 1.21171 Alpha virt. eigenvalues -- 1.22108 1.22669 1.23002 1.23850 1.24208 Alpha virt. eigenvalues -- 1.25306 1.26152 1.27166 1.28323 1.29063 Alpha virt. eigenvalues -- 1.29725 1.29800 1.30238 1.30261 1.30550 Alpha virt. eigenvalues -- 1.31226 1.31751 1.32918 1.33227 1.34482 Alpha virt. eigenvalues -- 1.35066 1.35079 1.35468 1.39721 1.40441 Alpha virt. eigenvalues -- 1.42865 1.42905 1.45569 1.47231 1.47650 Alpha virt. eigenvalues -- 1.49223 1.51013 1.51613 1.51691 1.53352 Alpha virt. eigenvalues -- 1.53360 1.54051 1.56380 1.56598 1.56834 Alpha virt. eigenvalues -- 1.56934 1.57624 1.59990 1.60693 1.62221 Alpha virt. eigenvalues -- 1.65458 1.65569 1.66602 1.67851 1.69384 Alpha virt. eigenvalues -- 1.71333 1.71612 1.72838 1.73065 1.75276 Alpha virt. eigenvalues -- 1.75293 1.77534 1.79438 1.82934 1.84703 Alpha virt. eigenvalues -- 1.86001 1.86526 1.87079 1.91452 1.92950 Alpha virt. eigenvalues -- 1.93694 1.95343 1.97117 1.99757 2.06334 Alpha virt. eigenvalues -- 2.06778 2.07757 2.11327 2.15948 2.17030 Alpha virt. eigenvalues -- 2.17555 2.19701 2.20067 2.22198 2.22370 Alpha virt. eigenvalues -- 2.29034 2.29250 2.30049 2.30488 2.39614 Alpha virt. eigenvalues -- 2.43575 2.44251 2.46291 2.50303 2.52424 Alpha virt. eigenvalues -- 2.56114 2.56661 2.60647 2.61341 2.61473 Alpha virt. eigenvalues -- 2.61653 2.61804 2.64141 2.67452 2.70323 Alpha virt. eigenvalues -- 2.70359 2.70478 2.72258 2.72379 2.73032 Alpha virt. eigenvalues -- 2.74010 2.74623 2.74729 2.75680 2.76733 Alpha virt. eigenvalues -- 2.78076 2.78274 2.79962 2.79970 2.81463 Alpha virt. eigenvalues -- 2.81611 2.81887 2.81924 2.82339 2.83560 Alpha virt. eigenvalues -- 2.83665 2.85441 2.87310 2.89644 2.91299 Alpha virt. eigenvalues -- 2.91959 2.93360 2.93971 2.96229 2.98826 Alpha virt. eigenvalues -- 3.00343 3.02225 3.05126 3.06499 3.06734 Alpha virt. eigenvalues -- 3.06886 3.08563 3.09414 3.10468 3.10915 Alpha virt. eigenvalues -- 3.12212 3.13527 3.17126 3.17165 3.17779 Alpha virt. eigenvalues -- 3.19054 3.21476 3.23682 3.25805 3.26382 Alpha virt. eigenvalues -- 3.26383 3.28500 3.29820 3.30346 3.30360 Alpha virt. eigenvalues -- 3.30372 3.31141 3.31821 3.32722 3.33825 Alpha virt. eigenvalues -- 3.33912 3.34697 3.34910 3.34918 3.37898 Alpha virt. eigenvalues -- 3.39110 3.39223 3.42890 3.43326 3.43870 Alpha virt. eigenvalues -- 3.44396 3.44436 3.44810 3.47256 3.47586 Alpha virt. eigenvalues -- 3.49218 3.49348 3.50381 3.51319 3.52669 Alpha virt. eigenvalues -- 3.53542 3.53933 3.54544 3.54811 3.55733 Alpha virt. eigenvalues -- 3.55955 3.56892 3.57523 3.57657 3.58813 Alpha virt. eigenvalues -- 3.58829 3.59390 3.60978 3.61173 3.63529 Alpha virt. eigenvalues -- 3.64027 3.67351 3.67486 3.67703 3.69638 Alpha virt. eigenvalues -- 3.70072 3.70603 3.71772 3.72193 3.72575 Alpha virt. eigenvalues -- 3.73030 3.73652 3.74007 3.74252 3.74499 Alpha virt. eigenvalues -- 3.75054 3.76148 3.78640 3.81285 3.82626 Alpha virt. eigenvalues -- 3.83077 3.85629 3.85770 3.88136 3.89076 Alpha virt. eigenvalues -- 3.90580 3.92280 3.92616 3.93111 3.93780 Alpha virt. eigenvalues -- 3.94673 3.96639 3.99002 4.00993 4.06819 Alpha virt. eigenvalues -- 4.09449 4.10652 4.15942 4.16088 4.16615 Alpha virt. eigenvalues -- 4.20364 4.23156 4.27990 4.45253 4.47063 Alpha virt. eigenvalues -- 4.47256 4.49115 4.50072 4.56303 4.56457 Alpha virt. eigenvalues -- 4.73453 4.74577 4.74922 4.75715 4.99285 Alpha virt. eigenvalues -- 5.06901 5.11031 5.16328 5.17018 5.38469 Alpha virt. eigenvalues -- 5.93416 6.80982 6.89462 7.02953 7.27518 Alpha virt. eigenvalues -- 7.30598 23.65150 23.66887 23.75723 23.80403 Alpha virt. eigenvalues -- 23.89187 23.91322 23.91399 23.94101 23.95793 Alpha virt. eigenvalues -- 23.99473 23.99811 24.04896 24.05205 24.07486 Alpha virt. eigenvalues -- 24.08164 24.26400 24.30208 50.02271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.375299 -0.239431 -0.267151 0.099937 0.006229 0.083694 2 C -0.239431 8.004944 0.744559 -0.551665 0.179812 -0.116710 3 C -0.267151 0.744559 5.901475 -0.313962 0.151795 0.114069 4 C 0.099937 -0.551665 -0.313962 5.337638 0.281255 -0.072298 5 C 0.006229 0.179812 0.151795 0.281255 6.685988 -0.902743 6 C 0.083694 -0.116710 0.114069 -0.072298 -0.902743 6.739395 7 C -0.015249 0.003161 -0.037201 -0.243895 0.137799 0.348618 8 C 0.077448 -0.160889 -0.266032 0.244034 -0.263789 0.269648 9 C -0.201916 0.101858 -0.071887 0.229685 -0.181343 -0.307843 10 H -0.000029 0.009018 -0.001972 -0.060818 0.008112 -0.007309 11 H -0.000084 0.000316 0.004745 0.013066 -0.008187 0.017641 12 H -0.000033 0.000063 -0.000434 0.000194 0.017034 -0.061873 13 H 0.000133 0.001219 0.001358 0.023495 -0.021843 0.373272 14 H -0.008457 0.004803 -0.019235 -0.015691 0.424451 -0.106892 15 H -0.007561 0.013465 0.399014 -0.081698 0.001936 0.003262 16 H -0.005330 0.341332 -0.025409 -0.056478 0.006756 0.022898 17 C -0.239431 -2.578560 0.050457 0.251568 -0.079924 -0.027544 18 C -0.267151 0.050457 0.033331 0.002192 0.000052 0.003681 19 C 0.099937 0.251568 0.002192 0.009599 -0.005569 -0.001730 20 C 0.006229 -0.079924 0.000052 -0.005569 0.003426 0.000394 21 C 0.083694 -0.027544 0.003681 -0.001730 0.000394 0.000013 22 C -0.015249 -0.002888 -0.000057 0.000026 -0.000022 0.000008 23 C 0.077448 0.032585 -0.000105 -0.000026 0.000070 0.000003 24 C -0.201916 -0.005857 0.004084 0.003387 -0.002247 -0.000471 25 H -0.000029 -0.000235 -0.000094 -0.000006 0.000001 0.000000 26 H -0.000084 -0.000007 -0.000000 0.000000 -0.000000 -0.000000 27 H -0.000033 0.000005 -0.000000 0.000000 0.000000 0.000000 28 H 0.000133 0.000021 0.000001 0.000000 0.000001 -0.000000 29 H -0.008457 -0.000208 0.000556 0.000077 -0.000093 -0.000014 30 H -0.007561 -0.003150 -0.000994 -0.000220 -0.000136 -0.000027 31 H -0.005330 0.015371 -0.002094 -0.001926 -0.000196 -0.000933 32 O 0.349491 -0.046997 -0.069091 0.030755 -0.005787 0.001209 7 8 9 10 11 12 1 C -0.015249 0.077448 -0.201916 -0.000029 -0.000084 -0.000033 2 C 0.003161 -0.160889 0.101858 0.009018 0.000316 0.000063 3 C -0.037201 -0.266032 -0.071887 -0.001972 0.004745 -0.000434 4 C -0.243895 0.244034 0.229685 -0.060818 0.013066 0.000194 5 C 0.137799 -0.263789 -0.181343 0.008112 -0.008187 0.017034 6 C 0.348618 0.269648 -0.307843 -0.007309 0.017641 -0.061873 7 C 5.003723 0.400262 0.140147 0.020130 -0.060707 0.421769 8 C 0.400262 5.602082 -0.053453 -0.058321 0.388330 -0.059829 9 C 0.140147 -0.053453 6.007217 0.422436 -0.020287 0.018288 10 H 0.020130 -0.058321 0.422436 0.568007 -0.004865 -0.000350 11 H -0.060707 0.388330 -0.020287 -0.004865 0.579641 -0.004700 12 H 0.421769 -0.059829 0.018288 -0.000350 -0.004700 0.579814 13 H -0.056592 0.015820 -0.001867 0.000083 -0.000360 -0.004730 14 H 0.015314 -0.005798 0.022945 -0.000413 0.000095 -0.000369 15 H -0.001083 0.003193 -0.007060 0.005224 -0.000019 -0.000001 16 H -0.003491 0.003390 -0.009890 0.000106 0.000000 -0.000001 17 C -0.002888 0.032585 -0.005857 -0.000235 -0.000007 0.000005 18 C -0.000057 -0.000105 0.004084 -0.000094 -0.000000 -0.000000 19 C 0.000026 -0.000026 0.003387 -0.000006 0.000000 0.000000 20 C -0.000022 0.000070 -0.002247 0.000001 -0.000000 0.000000 21 C 0.000008 0.000003 -0.000471 0.000000 -0.000000 0.000000 22 C -0.000000 0.000001 0.000007 -0.000000 -0.000000 0.000000 23 C 0.000001 -0.000003 0.000004 -0.000000 0.000000 -0.000000 24 C 0.000007 0.000004 0.000377 -0.000000 0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 H -0.000001 0.000002 0.000018 0.000000 -0.000000 -0.000000 30 H 0.000001 -0.000008 -0.000085 0.000000 -0.000000 0.000000 31 H -0.000001 -0.000056 -0.000703 0.000000 -0.000000 0.000000 32 O 0.000114 0.002267 0.021917 -0.000102 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000133 -0.008457 -0.007561 -0.005330 -0.239431 -0.267151 2 C 0.001219 0.004803 0.013465 0.341332 -2.578560 0.050457 3 C 0.001358 -0.019235 0.399014 -0.025409 0.050457 0.033331 4 C 0.023495 -0.015691 -0.081698 -0.056478 0.251568 0.002192 5 C -0.021843 0.424451 0.001936 0.006756 -0.079924 0.000052 6 C 0.373272 -0.106892 0.003262 0.022898 -0.027544 0.003681 7 C -0.056592 0.015314 -0.001083 -0.003491 -0.002888 -0.000057 8 C 0.015820 -0.005798 0.003193 0.003390 0.032585 -0.000105 9 C -0.001867 0.022945 -0.007060 -0.009890 -0.005857 0.004084 10 H 0.000083 -0.000413 0.005224 0.000106 -0.000235 -0.000094 11 H -0.000360 0.000095 -0.000019 0.000000 -0.000007 -0.000000 12 H -0.004730 -0.000369 -0.000001 -0.000001 0.000005 -0.000000 13 H 0.580857 -0.004632 0.000016 0.000037 0.000021 0.000001 14 H -0.004632 0.607109 -0.000300 0.003836 -0.000208 0.000556 15 H 0.000016 -0.000300 0.516781 0.008643 -0.003150 -0.000994 16 H 0.000037 0.003836 0.008643 0.621785 0.015371 -0.002094 17 C 0.000021 -0.000208 -0.003150 0.015371 8.004944 0.744559 18 C 0.000001 0.000556 -0.000994 -0.002094 0.744559 5.901475 19 C 0.000000 0.000077 -0.000220 -0.001926 -0.551665 -0.313962 20 C 0.000001 -0.000093 -0.000136 -0.000196 0.179812 0.151795 21 C -0.000000 -0.000014 -0.000027 -0.000933 -0.116710 0.114069 22 C -0.000000 -0.000001 0.000001 -0.000001 0.003161 -0.037201 23 C -0.000000 0.000002 -0.000008 -0.000056 -0.160889 -0.266032 24 C 0.000000 0.000018 -0.000085 -0.000703 0.101858 -0.071887 25 H 0.000000 0.000000 0.000000 0.000000 0.009018 -0.001972 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000316 0.004745 27 H 0.000000 -0.000000 0.000000 0.000000 0.000063 -0.000434 28 H 0.000000 -0.000000 0.000000 0.000000 0.001219 0.001358 29 H -0.000000 0.000003 -0.000000 -0.000145 0.004803 -0.019235 30 H 0.000000 -0.000000 0.000005 0.000015 0.013465 0.399014 31 H 0.000000 -0.000145 0.000015 0.003661 0.341332 -0.025409 32 O 0.000000 0.000099 0.010614 0.004736 -0.046997 -0.069091 19 20 21 22 23 24 1 C 0.099937 0.006229 0.083694 -0.015249 0.077448 -0.201916 2 C 0.251568 -0.079924 -0.027544 -0.002888 0.032585 -0.005857 3 C 0.002192 0.000052 0.003681 -0.000057 -0.000105 0.004084 4 C 0.009599 -0.005569 -0.001730 0.000026 -0.000026 0.003387 5 C -0.005569 0.003426 0.000394 -0.000022 0.000070 -0.002247 6 C -0.001730 0.000394 0.000013 0.000008 0.000003 -0.000471 7 C 0.000026 -0.000022 0.000008 -0.000000 0.000001 0.000007 8 C -0.000026 0.000070 0.000003 0.000001 -0.000003 0.000004 9 C 0.003387 -0.002247 -0.000471 0.000007 0.000004 0.000377 10 H -0.000006 0.000001 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000077 -0.000093 -0.000014 -0.000001 0.000002 0.000018 15 H -0.000220 -0.000136 -0.000027 0.000001 -0.000008 -0.000085 16 H -0.001926 -0.000196 -0.000933 -0.000001 -0.000056 -0.000703 17 C -0.551665 0.179812 -0.116710 0.003161 -0.160889 0.101858 18 C -0.313962 0.151795 0.114069 -0.037201 -0.266032 -0.071887 19 C 5.337638 0.281255 -0.072298 -0.243895 0.244034 0.229685 20 C 0.281255 6.685988 -0.902743 0.137799 -0.263789 -0.181343 21 C -0.072298 -0.902743 6.739395 0.348618 0.269648 -0.307843 22 C -0.243895 0.137799 0.348618 5.003723 0.400262 0.140147 23 C 0.244034 -0.263789 0.269648 0.400262 5.602082 -0.053453 24 C 0.229685 -0.181343 -0.307843 0.140147 -0.053453 6.007217 25 H -0.060818 0.008112 -0.007309 0.020130 -0.058321 0.422436 26 H 0.013066 -0.008187 0.017641 -0.060707 0.388330 -0.020287 27 H 0.000194 0.017034 -0.061873 0.421769 -0.059829 0.018288 28 H 0.023495 -0.021843 0.373272 -0.056592 0.015820 -0.001867 29 H -0.015691 0.424451 -0.106892 0.015314 -0.005798 0.022945 30 H -0.081698 0.001936 0.003262 -0.001083 0.003193 -0.007060 31 H -0.056478 0.006756 0.022898 -0.003491 0.003390 -0.009890 32 O 0.030755 -0.005787 0.001209 0.000114 0.002267 0.021917 25 26 27 28 29 30 1 C -0.000029 -0.000084 -0.000033 0.000133 -0.008457 -0.007561 2 C -0.000235 -0.000007 0.000005 0.000021 -0.000208 -0.003150 3 C -0.000094 -0.000000 -0.000000 0.000001 0.000556 -0.000994 4 C -0.000006 0.000000 0.000000 0.000000 0.000077 -0.000220 5 C 0.000001 -0.000000 0.000000 0.000001 -0.000093 -0.000136 6 C 0.000000 -0.000000 0.000000 -0.000000 -0.000014 -0.000027 7 C -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000001 8 C -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000008 9 C -0.000000 0.000000 -0.000000 0.000000 0.000018 -0.000085 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000003 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000005 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000145 0.000015 17 C 0.009018 0.000316 0.000063 0.001219 0.004803 0.013465 18 C -0.001972 0.004745 -0.000434 0.001358 -0.019235 0.399014 19 C -0.060818 0.013066 0.000194 0.023495 -0.015691 -0.081698 20 C 0.008112 -0.008187 0.017034 -0.021843 0.424451 0.001936 21 C -0.007309 0.017641 -0.061873 0.373272 -0.106892 0.003262 22 C 0.020130 -0.060707 0.421769 -0.056592 0.015314 -0.001083 23 C -0.058321 0.388330 -0.059829 0.015820 -0.005798 0.003193 24 C 0.422436 -0.020287 0.018288 -0.001867 0.022945 -0.007060 25 H 0.568007 -0.004865 -0.000350 0.000083 -0.000413 0.005224 26 H -0.004865 0.579641 -0.004700 -0.000360 0.000095 -0.000019 27 H -0.000350 -0.004700 0.579814 -0.004730 -0.000369 -0.000001 28 H 0.000083 -0.000360 -0.004730 0.580857 -0.004632 0.000016 29 H -0.000413 0.000095 -0.000369 -0.004632 0.607109 -0.000300 30 H 0.005224 -0.000019 -0.000001 0.000016 -0.000300 0.516781 31 H 0.000106 0.000000 -0.000001 0.000037 0.003836 0.008643 32 O -0.000102 0.000001 0.000000 0.000000 0.000099 0.010614 31 32 1 C -0.005330 0.349491 2 C 0.015371 -0.046997 3 C -0.002094 -0.069091 4 C -0.001926 0.030755 5 C -0.000196 -0.005787 6 C -0.000933 0.001209 7 C -0.000001 0.000114 8 C -0.000056 0.002267 9 C -0.000703 0.021917 10 H 0.000000 -0.000102 11 H -0.000000 0.000001 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000145 0.000099 15 H 0.000015 0.010614 16 H 0.003661 0.004736 17 C 0.341332 -0.046997 18 C -0.025409 -0.069091 19 C -0.056478 0.030755 20 C 0.006756 -0.005787 21 C 0.022898 0.001209 22 C -0.003491 0.000114 23 C 0.003390 0.002267 24 C -0.009890 0.021917 25 H 0.000106 -0.000102 26 H 0.000000 0.000001 27 H -0.000001 0.000000 28 H 0.000037 0.000000 29 H 0.003836 0.000099 30 H 0.008643 0.010614 31 H 0.621785 0.004736 32 O 0.004736 8.247734 Mulliken charges: 1 1 C 0.230809 2 C 0.059512 3 C -0.335654 4 C 0.879073 5 C -0.433233 6 C -0.371420 7 C -0.069890 8 C -0.170828 9 C -0.107460 10 H 0.101398 11 H 0.095379 12 H 0.095154 13 H 0.093710 14 H 0.082941 15 H 0.140173 16 H 0.074088 17 C 0.059512 18 C -0.335654 19 C 0.879073 20 C -0.433233 21 C -0.371420 22 C -0.069890 23 C -0.170828 24 C -0.107460 25 H 0.101398 26 H 0.095379 27 H 0.095154 28 H 0.093710 29 H 0.082941 30 H 0.140173 31 H 0.074088 32 O -0.496695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230809 2 C 0.133600 3 C -0.195480 4 C 0.879073 5 C -0.350292 6 C -0.277710 7 C 0.025264 8 C -0.075449 9 C -0.006062 17 C 0.133600 18 C -0.195480 19 C 0.879073 20 C -0.350292 21 C -0.277710 22 C 0.025264 23 C -0.075449 24 C -0.006062 32 O -0.496695 Electronic spatial extent (au): = 9289.8779 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.1050 Tot= 3.1050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.1026 YY= -78.7872 ZZ= -102.5465 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2905 YY= 20.0249 ZZ= -3.7344 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -25.6079 XYY= 0.0000 XXY= 0.0000 XXZ= 6.7698 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.4540 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.7259 YYYY= -10269.7522 ZZZZ= -1081.7679 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2275.5617 XXZZ= -223.4872 YYZZ= -1914.1786 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.036631599010D+03 E-N=-3.772178533714D+03 KE= 7.271603399125D+02 Symmetry A1 KE= 4.010993623665D+02 Symmetry A2 KE= 8.542123441176D+00 Symmetry B1 KE= 1.226757175090D+01 Symmetry B2 KE= 3.052512823539D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034531565 -0.000000000 -0.019936808 2 6 -0.027099418 -0.000000001 -0.053017681 3 6 0.019187060 0.000000001 0.055735704 4 6 0.005749593 -0.000000000 -0.016597588 5 6 0.018787698 0.000000000 0.023617425 6 6 0.019351222 -0.000000000 -0.016341518 7 6 0.002163778 -0.000000000 -0.022717249 8 6 -0.020898976 -0.000000000 -0.011989113 9 6 -0.019020083 0.000000000 0.016779806 10 1 -0.004436240 0.000000000 0.001828231 11 1 -0.004261476 -0.000000000 -0.002534120 12 1 0.000021287 -0.000000000 -0.004924767 13 1 0.004181985 -0.000000000 -0.002566317 14 1 0.004990866 0.000000000 0.007096874 15 1 -0.002353042 0.000000000 0.004104743 16 1 0.001684337 -0.000000000 -0.010926382 17 6 0.032364950 0.000000001 0.049977624 18 6 -0.038675006 -0.000000001 -0.044484333 19 6 0.017248729 0.000000000 0.003319501 20 6 -0.011059441 -0.000000000 -0.028079337 21 6 0.023827781 0.000000000 -0.008587891 22 6 0.020755603 0.000000000 0.009484738 23 6 -0.000066611 0.000000000 0.024093600 24 6 -0.024041780 -0.000000000 0.008081972 25 1 -0.003801414 0.000000000 0.002927781 26 1 0.000063874 0.000000000 0.004957606 27 1 0.004275617 0.000000000 0.002443949 28 1 0.004313488 -0.000000000 -0.002338547 29 1 -0.003650640 -0.000000000 -0.007870653 30 1 -0.004731333 -0.000000000 -0.000014577 31 1 0.010304693 0.000000000 0.004004512 32 8 -0.059708666 0.000000000 0.034472814 ------------------------------------------------------------------- Cartesian Forces: Max 0.059708666 RMS 0.017146904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068945628 RMS 0.012857134 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01295 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23483 0.23483 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38396 0.38584 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.64754 0.64754 0.74643 RFO step: Lambda=-5.89135628D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.21873965 RMS(Int)= 0.00670782 Iteration 2 RMS(Cart)= 0.01533693 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000370 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000370 ClnCor: largest displacement from symmetrization is 1.47D-07 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03245 0.00000 -0.07247 -0.07247 2.83771 R2 2.91018 -0.03245 0.00000 -0.07247 -0.07247 2.83771 R3 2.40940 -0.06895 0.00000 -0.06578 -0.06578 2.34362 R4 2.47365 0.03607 0.00000 0.03923 0.03923 2.51288 R5 2.05980 -0.00692 0.00000 -0.01307 -0.01307 2.04673 R6 2.91018 -0.02835 0.00000 -0.06330 -0.06330 2.84688 R7 2.05980 -0.00409 0.00000 -0.00772 -0.00772 2.05208 R8 2.69191 -0.01972 0.00000 -0.03144 -0.03145 2.66046 R9 2.69191 -0.02396 0.00000 -0.03835 -0.03835 2.65357 R10 2.69191 -0.03158 0.00000 -0.05083 -0.05084 2.64107 R11 2.05980 -0.00787 0.00000 -0.01486 -0.01486 2.04494 R12 2.69191 -0.02803 0.00000 -0.04543 -0.04543 2.64648 R13 2.05980 -0.00490 0.00000 -0.00926 -0.00926 2.05054 R14 2.69191 -0.03107 0.00000 -0.05039 -0.05039 2.64153 R15 2.05980 -0.00492 0.00000 -0.00930 -0.00930 2.05050 R16 2.69191 -0.02949 0.00000 -0.04759 -0.04758 2.64434 R17 2.05980 -0.00496 0.00000 -0.00936 -0.00936 2.05044 R18 2.05980 -0.00476 0.00000 -0.00898 -0.00898 2.05082 R19 2.47365 0.03607 0.00000 0.03923 0.03923 2.51288 R20 2.05980 -0.00692 0.00000 -0.01307 -0.01307 2.04673 R21 2.91018 -0.02835 0.00000 -0.06330 -0.06330 2.84688 R22 2.05980 -0.00409 0.00000 -0.00772 -0.00772 2.05208 R23 2.69191 -0.01972 0.00000 -0.03144 -0.03145 2.66046 R24 2.69191 -0.02396 0.00000 -0.03835 -0.03835 2.65357 R25 2.69191 -0.03158 0.00000 -0.05083 -0.05084 2.64107 R26 2.05980 -0.00787 0.00000 -0.01486 -0.01486 2.04494 R27 2.69191 -0.02803 0.00000 -0.04543 -0.04543 2.64648 R28 2.05980 -0.00490 0.00000 -0.00926 -0.00926 2.05054 R29 2.69191 -0.03107 0.00000 -0.05039 -0.05039 2.64153 R30 2.05980 -0.00492 0.00000 -0.00930 -0.00930 2.05050 R31 2.69191 -0.02949 0.00000 -0.04759 -0.04758 2.64434 R32 2.05980 -0.00496 0.00000 -0.00936 -0.00936 2.05044 R33 2.05980 -0.00476 0.00000 -0.00898 -0.00898 2.05082 A1 2.09440 -0.01008 0.00000 -0.02508 -0.02508 2.06932 A2 2.09440 0.00504 0.00000 0.01254 0.01254 2.10693 A3 2.09440 0.00504 0.00000 0.01254 0.01254 2.10693 A4 2.09440 0.00038 0.00000 0.00104 0.00104 2.09544 A5 2.09440 -0.00907 0.00000 -0.03168 -0.03168 2.06271 A6 2.09440 0.00869 0.00000 0.03064 0.03064 2.12504 A7 2.09440 0.03280 0.00000 0.09037 0.09037 2.18476 A8 2.09440 -0.01395 0.00000 -0.03659 -0.03659 2.05781 A9 2.09440 -0.01885 0.00000 -0.05378 -0.05378 2.04061 A10 2.09440 0.02024 0.00000 0.05001 0.05002 2.14441 A11 2.09440 -0.01212 0.00000 -0.03048 -0.03047 2.06392 A12 2.09440 -0.00811 0.00000 -0.01953 -0.01954 2.07485 A13 2.09440 0.00224 0.00000 0.00651 0.00650 2.10089 A14 2.09440 0.00264 0.00000 0.00994 0.00995 2.10434 A15 2.09440 -0.00488 0.00000 -0.01645 -0.01645 2.07795 A16 2.09440 0.00194 0.00000 0.00463 0.00463 2.09902 A17 2.09440 -0.00111 0.00000 -0.00279 -0.00279 2.09161 A18 2.09440 -0.00083 0.00000 -0.00184 -0.00184 2.09256 A19 2.09440 -0.00091 0.00000 -0.00391 -0.00390 2.09049 A20 2.09440 0.00048 0.00000 0.00203 0.00203 2.09642 A21 2.09440 0.00043 0.00000 0.00188 0.00188 2.09627 A22 2.09440 0.00032 0.00000 -0.00016 -0.00014 2.09425 A23 2.09440 -0.00010 0.00000 0.00031 0.00030 2.09470 A24 2.09440 -0.00023 0.00000 -0.00015 -0.00016 2.09424 A25 2.09440 0.00452 0.00000 0.01246 0.01246 2.10686 A26 2.09440 -0.00291 0.00000 -0.00852 -0.00853 2.08587 A27 2.09440 -0.00161 0.00000 -0.00393 -0.00394 2.09046 A28 2.09440 0.00038 0.00000 0.00104 0.00104 2.09544 A29 2.09440 -0.00907 0.00000 -0.03168 -0.03168 2.06271 A30 2.09440 0.00869 0.00000 0.03064 0.03064 2.12504 A31 2.09440 0.03280 0.00000 0.09037 0.09037 2.18476 A32 2.09440 -0.01395 0.00000 -0.03659 -0.03659 2.05781 A33 2.09440 -0.01885 0.00000 -0.05378 -0.05378 2.04061 A34 2.09440 0.02024 0.00000 0.05001 0.05002 2.14441 A35 2.09440 -0.01212 0.00000 -0.03048 -0.03047 2.06392 A36 2.09440 -0.00811 0.00000 -0.01953 -0.01954 2.07485 A37 2.09440 0.00224 0.00000 0.00651 0.00650 2.10089 A38 2.09440 0.00264 0.00000 0.00994 0.00995 2.10434 A39 2.09440 -0.00488 0.00000 -0.01645 -0.01645 2.07795 A40 2.09440 0.00194 0.00000 0.00463 0.00463 2.09902 A41 2.09440 -0.00111 0.00000 -0.00279 -0.00279 2.09161 A42 2.09440 -0.00083 0.00000 -0.00184 -0.00184 2.09256 A43 2.09440 -0.00091 0.00000 -0.00391 -0.00390 2.09049 A44 2.09440 0.00048 0.00000 0.00203 0.00203 2.09642 A45 2.09440 0.00043 0.00000 0.00188 0.00188 2.09627 A46 2.09440 0.00032 0.00000 -0.00016 -0.00014 2.09425 A47 2.09440 -0.00010 0.00000 0.00031 0.00030 2.09470 A48 2.09440 -0.00023 0.00000 -0.00015 -0.00016 2.09424 A49 2.09440 0.00452 0.00000 0.01246 0.01246 2.10686 A50 2.09440 -0.00291 0.00000 -0.00852 -0.00853 2.08587 A51 2.09440 -0.00161 0.00000 -0.00393 -0.00394 2.09046 D1 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D5 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.068946 0.000450 NO RMS Force 0.012857 0.000300 NO Maximum Displacement 0.738673 0.001800 NO RMS Displacement 0.215175 0.001200 NO Predicted change in Energy=-3.052771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174977 0.000000 0.101023 2 6 0 -0.193806 0.000000 1.602558 3 6 0 0.948663 0.000000 2.283014 4 6 0 1.064233 0.000000 3.785077 5 6 0 -0.056194 0.000000 4.637546 6 6 0 0.111542 0.000000 6.025041 7 6 0 1.397089 0.000000 6.580604 8 6 0 2.515625 0.000000 5.742258 9 6 0 2.348489 0.000000 4.352954 10 1 0 3.219358 0.000000 3.705380 11 1 0 3.513445 0.000000 6.168503 12 1 0 1.524516 0.000000 7.658176 13 1 0 -0.758089 0.000000 6.674029 14 1 0 -1.058366 0.000000 4.229289 15 1 0 1.876353 0.000000 1.718566 16 1 0 -1.154809 0.000000 2.102105 17 6 0 -1.484759 -0.000000 -0.633438 18 6 0 -1.502816 -0.000000 -1.963074 19 6 0 -2.745856 -0.000000 -2.814191 20 6 0 -4.044330 -0.000000 -2.270108 21 6 0 -5.162068 -0.000000 -3.109118 22 6 0 -5.000426 -0.000000 -4.500216 23 6 0 -3.715129 -0.000000 -5.049725 24 6 0 -2.595524 -0.000000 -4.210328 25 1 0 -1.599274 -0.000000 -4.640736 26 1 0 -3.585358 -0.000000 -6.126984 27 1 0 -5.869917 -0.000000 -5.149358 28 1 0 -6.158923 -0.000000 -2.680490 29 1 0 -4.191855 -0.000000 -1.198073 30 1 0 -0.550145 -0.000000 -2.484252 31 1 0 -2.397881 -0.000000 -0.050959 32 8 0 0.899059 0.000000 -0.519072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501653 0.000000 3 C 2.454313 1.329758 0.000000 4 C 3.886887 2.519137 1.506502 0.000000 5 C 4.538078 3.038107 2.559992 1.407856 0.000000 6 C 5.930943 4.433012 3.834519 2.434145 1.397597 7 C 6.667560 5.226078 4.320921 2.815273 2.426417 8 C 6.250030 4.947539 3.797597 2.436617 2.799043 9 C 4.944370 3.745389 2.498832 1.404207 2.421464 10 H 4.951050 4.008934 2.679399 2.156598 3.405609 11 H 7.100618 5.881460 4.655656 3.417508 3.884089 12 H 7.745892 6.294692 5.405920 3.900354 3.409230 13 H 6.598820 5.102767 4.711052 3.415685 2.154047 14 H 4.221725 2.765354 2.795739 2.168582 1.082138 15 H 2.612355 2.073407 1.085914 2.220361 3.500740 16 H 2.228094 1.083085 2.111237 2.785056 2.763226 17 C 1.501653 2.581905 3.798320 5.101042 5.461142 18 C 2.454313 3.798320 4.902960 6.295313 6.757285 19 C 3.886887 5.101042 6.295313 7.620178 7.922289 20 C 4.538078 5.461142 6.757285 7.922289 7.976272 21 C 5.930943 6.847153 8.149609 9.289604 9.277971 22 C 6.667560 7.768361 9.022409 10.267724 10.389616 23 C 6.250030 7.526790 8.690225 10.044700 10.355241 24 C 4.944370 6.289506 7.397618 8.793197 9.205057 25 H 4.951050 6.399535 7.377689 8.836774 9.405722 26 H 7.100618 8.440879 9.554340 10.948408 11.328288 27 H 7.745892 8.820804 10.086287 11.309577 11.383447 28 H 6.598820 7.343508 8.669150 9.694201 9.528744 29 H 4.221725 4.881386 6.208293 7.242806 7.152492 30 H 2.612355 4.102316 4.997325 6.473848 7.138908 31 H 2.228094 2.755370 4.080047 5.167339 5.240761 32 O 1.240190 2.386560 2.802525 4.307317 5.244351 6 7 8 9 10 6 C 0.000000 7 C 1.400458 0.000000 8 C 2.420658 1.397837 0.000000 9 C 2.792814 2.422310 1.399322 0.000000 10 H 3.878060 3.404053 2.155020 1.085249 0.000000 11 H 3.404927 2.156106 1.085048 2.157161 2.480617 12 H 2.159543 1.085080 2.157090 3.406380 4.300824 13 H 1.085100 2.157202 3.403734 3.877914 4.963160 14 H 2.143223 3.399696 3.881042 3.409098 4.309687 15 H 4.654061 4.885602 4.074159 2.676361 2.398143 16 H 4.122265 5.154525 5.169410 4.164062 4.658736 17 C 6.847153 7.768361 7.526790 6.289506 6.399535 18 C 8.149609 9.022409 8.690225 7.397618 7.377689 19 C 9.289604 10.267724 10.044700 8.793197 8.836774 20 C 9.277971 10.389616 10.355241 9.205057 9.405722 21 C 10.547218 11.700993 11.717245 10.587302 10.802114 22 C 11.700993 12.795028 12.704302 11.505875 11.614501 23 C 11.717245 12.704302 12.461508 11.188289 11.168660 24 C 10.587302 11.505875 11.188289 9.888026 9.821979 25 H 10.802114 11.614501 11.168660 9.821979 9.637264 26 H 12.701920 13.649453 13.345445 12.043240 11.957405 27 H 12.674582 13.798600 13.745713 12.563284 12.689416 28 H 10.728699 11.952454 12.090925 11.038360 11.345990 29 H 8.407889 9.578314 9.651865 8.578461 8.886503 30 H 8.534981 9.271641 8.779204 7.426269 7.247117 31 H 6.573809 7.640642 7.596309 6.474756 6.757474 32 O 6.591328 7.117122 6.466649 5.083058 4.819728 11 12 13 14 15 11 H 0.000000 12 H 2.484947 0.000000 13 H 4.301344 2.485726 0.000000 14 H 4.966085 4.292848 2.463111 0.000000 15 H 4.741520 5.950021 5.612209 3.862163 0.000000 16 H 6.190976 6.168363 4.589104 2.129370 3.055330 17 C 8.440879 8.820804 7.343508 4.881386 4.102316 18 C 9.554340 10.086287 8.669150 6.208293 4.997325 19 C 10.948408 11.309577 9.694201 7.242806 6.473848 20 C 11.328288 11.383447 9.528744 7.152492 7.138908 21 C 12.701920 12.674582 10.728699 8.407889 8.534981 22 C 13.649453 13.798600 11.952454 9.578314 9.271641 23 C 13.345445 13.745713 12.090925 9.651865 8.779204 24 C 12.043240 12.563284 11.038360 8.578461 7.426269 25 H 11.957405 12.689416 11.345990 8.886503 7.247117 26 H 14.197606 14.701750 13.109515 10.660117 9.559443 27 H 14.701750 14.788866 12.881120 10.540875 10.352443 28 H 13.109515 12.881120 10.801668 8.588407 9.160642 29 H 10.660117 10.540875 8.588407 6.266979 6.732751 30 H 9.559443 10.352443 9.160642 6.732751 4.852997 31 H 8.580529 8.649622 6.922021 4.484956 4.626045 32 O 7.180437 8.201133 7.381520 5.135996 2.441747 16 17 18 19 20 16 H 0.000000 17 C 2.755370 0.000000 18 C 4.080047 1.329758 0.000000 19 C 5.167339 2.519137 1.506502 0.000000 20 C 5.240761 3.038107 2.559992 1.407856 0.000000 21 C 6.573809 4.433012 3.834519 2.434145 1.397597 22 C 7.640642 5.226078 4.320921 2.815273 2.426417 23 C 7.596309 4.947539 3.797597 2.436617 2.799043 24 C 6.474756 3.745389 2.498832 1.404207 2.421464 25 H 6.757474 4.008934 2.679399 2.156598 3.405609 26 H 8.580529 5.881460 4.655656 3.417508 3.884089 27 H 8.649622 6.294692 5.405920 3.900354 3.409230 28 H 6.922021 5.102767 4.711052 3.415685 2.154047 29 H 4.484956 2.765354 2.795739 2.168582 1.082138 30 H 4.626045 2.073407 1.085914 2.220361 3.500740 31 H 2.486144 1.083085 2.111237 2.785056 2.763226 32 O 3.330007 2.386560 2.802525 4.307317 5.244351 21 22 23 24 25 21 C 0.000000 22 C 1.400458 0.000000 23 C 2.420658 1.397837 0.000000 24 C 2.792814 2.422310 1.399322 0.000000 25 H 3.878060 3.404053 2.155020 1.085249 0.000000 26 H 3.404927 2.156106 1.085048 2.157161 2.480617 27 H 2.159543 1.085080 2.157090 3.406380 4.300824 28 H 1.085100 2.157202 3.403734 3.877914 4.963160 29 H 2.143223 3.399696 3.881042 3.409098 4.309687 30 H 4.654061 4.885602 4.074159 2.676361 2.398143 31 H 4.122265 5.154525 5.169410 4.164062 4.658736 32 O 6.591328 7.117122 6.466649 5.083058 4.819728 26 27 28 29 30 26 H 0.000000 27 H 2.484947 0.000000 28 H 4.301344 2.485726 0.000000 29 H 4.966085 4.292848 2.463111 0.000000 30 H 4.741520 5.950021 5.612209 3.862163 0.000000 31 H 6.190976 6.168363 4.589104 2.129370 3.055330 32 O 7.180437 8.201133 7.381520 5.135996 2.441747 31 32 31 H 0.000000 32 O 3.330007 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.912985 2 6 0 0.000000 1.290953 0.145911 3 6 0 0.000000 2.451480 0.795090 4 6 0 0.000000 3.810089 0.144145 5 6 0 0.000000 3.988136 -1.252408 6 6 0 0.000000 5.273609 -1.800892 7 6 0 0.000000 6.397514 -0.965357 8 6 0 0.000000 6.230754 0.422497 9 6 0 0.000000 4.944013 0.972404 10 1 0 0.000000 4.818632 2.050386 11 1 0 0.000000 7.098803 1.073511 12 1 0 0.000000 7.394433 -1.393788 13 1 0 0.000000 5.400834 -2.878508 14 1 0 0.000000 3.133489 -1.916186 15 1 0 0.000000 2.426498 1.880717 16 1 0 0.000000 1.243072 -0.936116 17 6 0 -0.000000 -1.290953 0.145911 18 6 0 -0.000000 -2.451480 0.795090 19 6 0 -0.000000 -3.810089 0.144145 20 6 0 -0.000000 -3.988136 -1.252408 21 6 0 -0.000000 -5.273609 -1.800892 22 6 0 -0.000000 -6.397514 -0.965357 23 6 0 -0.000000 -6.230754 0.422497 24 6 0 -0.000000 -4.944013 0.972404 25 1 0 -0.000000 -4.818632 2.050386 26 1 0 -0.000000 -7.098803 1.073511 27 1 0 -0.000000 -7.394433 -1.393788 28 1 0 -0.000000 -5.400834 -2.878508 29 1 0 -0.000000 -3.133489 -1.916186 30 1 0 -0.000000 -2.426498 1.880717 31 1 0 -0.000000 -1.243072 -0.936116 32 8 0 0.000000 -0.000000 2.153175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6156611 0.1139620 0.1064532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1044.1464090945 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.99D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 9.14D-07 NBFU= 211 75 83 196 Initial guess from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -731.647601161 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0048 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 0.013787455 -0.000000000 -0.007960191 2 6 -0.007883487 -0.000000000 -0.020535955 3 6 0.004558334 0.000000000 0.032586752 4 6 0.000458607 -0.000000000 -0.019841204 5 6 0.006911091 0.000000000 0.007701138 6 6 0.003889958 -0.000000000 -0.006586433 7 6 0.000393737 -0.000000000 -0.005500602 8 6 -0.005444454 -0.000000000 -0.003349417 9 6 -0.002930810 0.000000000 0.007673643 10 1 -0.001081828 -0.000000000 0.000293759 11 1 -0.001036299 -0.000000000 -0.000703156 12 1 -0.000223934 -0.000000000 -0.001212337 13 1 0.000807114 -0.000000000 -0.000920121 14 1 0.000167268 -0.000000000 -0.000340983 15 1 -0.000229282 0.000000000 0.000615965 16 1 -0.001079646 -0.000000000 -0.001095798 17 6 0.013842916 0.000000000 0.017095277 18 6 -0.025941788 -0.000000000 -0.020241009 19 6 0.017412290 0.000000000 0.009523437 20 6 -0.003213836 -0.000000000 -0.009835749 21 6 0.007648997 0.000000000 -0.000075585 22 6 0.004960530 0.000000000 0.002409315 23 6 0.000178453 0.000000000 0.006389744 24 6 -0.008110975 -0.000000000 -0.001298665 25 1 -0.000795317 0.000000000 0.000790011 26 1 0.000090802 0.000000000 0.001249039 27 1 0.000937948 0.000000000 0.000800102 28 1 0.001200405 0.000000000 -0.000238920 29 1 0.000378934 0.000000000 0.000025633 30 1 -0.000648082 -0.000000000 -0.000109418 31 1 0.000409166 0.000000000 0.001482900 32 8 -0.019414267 0.000000000 0.011208832 ------------------------------------------------------------------- Cartesian Forces: Max 0.032586752 RMS 0.007432410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022572011 RMS 0.004406675 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-02 DEPred=-3.05D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01285 0.01285 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01778 0.01778 Eigenvalues --- 0.01820 0.01820 0.03293 0.03293 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16265 0.21374 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22634 0.23413 0.23472 0.24158 0.25000 Eigenvalues --- 0.25000 0.25956 0.26387 0.28519 0.28519 Eigenvalues --- 0.29695 0.34790 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35238 Eigenvalues --- 0.38262 0.38268 0.38530 0.38598 0.41610 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.45952 0.64707 0.64754 0.73671 RFO step: Lambda=-4.80062873D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.45012. Iteration 1 RMS(Cart)= 0.05759734 RMS(Int)= 0.00041530 Iteration 2 RMS(Cart)= 0.00083061 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 1.31D-07 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 -0.01118 -0.03262 -0.01449 -0.04711 2.79061 R2 2.83771 -0.01118 -0.03262 -0.01449 -0.04711 2.79061 R3 2.34362 -0.02242 -0.02961 -0.00940 -0.03901 2.30461 R4 2.51288 0.01069 0.01766 0.00336 0.02102 2.53390 R5 2.04673 0.00045 -0.00588 0.00910 0.00322 2.04996 R6 2.84688 -0.02257 -0.02849 -0.07664 -0.10513 2.74175 R7 2.05208 -0.00052 -0.00348 0.00216 -0.00131 2.05077 R8 2.66046 -0.00624 -0.01416 -0.00432 -0.01848 2.64198 R9 2.65357 -0.00449 -0.01726 0.00556 -0.01170 2.64187 R10 2.64107 -0.00972 -0.02288 -0.00591 -0.02880 2.61228 R11 2.04494 -0.00003 -0.00669 0.00813 0.00144 2.04639 R12 2.64648 -0.00609 -0.02045 0.00359 -0.01686 2.62963 R13 2.05054 -0.00120 -0.00417 0.00022 -0.00395 2.04659 R14 2.64153 -0.00742 -0.02268 0.00185 -0.02083 2.62070 R15 2.05050 -0.00123 -0.00418 0.00010 -0.00408 2.04642 R16 2.64434 -0.00861 -0.02142 -0.00359 -0.02501 2.61933 R17 2.05044 -0.00123 -0.00421 0.00014 -0.00407 2.04637 R18 2.05082 -0.00104 -0.00404 0.00069 -0.00335 2.04748 R19 2.51288 0.01069 0.01766 0.00336 0.02102 2.53390 R20 2.04673 0.00045 -0.00588 0.00910 0.00322 2.04996 R21 2.84688 -0.02257 -0.02849 -0.07664 -0.10513 2.74175 R22 2.05208 -0.00052 -0.00348 0.00216 -0.00131 2.05077 R23 2.66046 -0.00624 -0.01416 -0.00432 -0.01848 2.64198 R24 2.65357 -0.00449 -0.01726 0.00556 -0.01170 2.64187 R25 2.64107 -0.00972 -0.02288 -0.00591 -0.02880 2.61228 R26 2.04494 -0.00003 -0.00669 0.00813 0.00144 2.04639 R27 2.64648 -0.00609 -0.02045 0.00359 -0.01686 2.62963 R28 2.05054 -0.00120 -0.00417 0.00022 -0.00395 2.04659 R29 2.64153 -0.00742 -0.02268 0.00185 -0.02083 2.62070 R30 2.05050 -0.00123 -0.00418 0.00010 -0.00408 2.04642 R31 2.64434 -0.00861 -0.02142 -0.00359 -0.02501 2.61933 R32 2.05044 -0.00123 -0.00421 0.00014 -0.00407 2.04637 R33 2.05082 -0.00104 -0.00404 0.00069 -0.00335 2.04748 A1 2.06932 -0.00946 -0.01129 -0.03916 -0.05045 2.01887 A2 2.10693 0.00473 0.00564 0.01958 0.02522 2.13216 A3 2.10693 0.00473 0.00564 0.01958 0.02522 2.13216 A4 2.09544 0.00304 0.00047 0.01897 0.01944 2.11487 A5 2.06271 -0.00302 -0.01426 -0.00274 -0.01700 2.04571 A6 2.12504 -0.00002 0.01379 -0.01623 -0.00243 2.12260 A7 2.18476 0.00789 0.04068 -0.00317 0.03750 2.22227 A8 2.05781 -0.00353 -0.01647 -0.00025 -0.01672 2.04109 A9 2.04061 -0.00436 -0.02421 0.00342 -0.02078 2.01983 A10 2.14441 0.00178 0.02251 -0.01916 0.00336 2.14777 A11 2.06392 -0.00007 -0.01372 0.01731 0.00359 2.06751 A12 2.07485 -0.00172 -0.00880 0.00185 -0.00695 2.06790 A13 2.10089 0.00068 0.00293 0.00011 0.00304 2.10393 A14 2.10434 -0.00073 0.00448 -0.01192 -0.00744 2.09690 A15 2.07795 0.00005 -0.00740 0.01181 0.00440 2.08235 A16 2.09902 0.00055 0.00208 0.00000 0.00209 2.10111 A17 2.09161 -0.00054 -0.00126 -0.00199 -0.00325 2.08836 A18 2.09256 -0.00001 -0.00083 0.00199 0.00116 2.09372 A19 2.09049 -0.00016 -0.00176 0.00076 -0.00099 2.08950 A20 2.09642 -0.00000 0.00091 -0.00115 -0.00024 2.09619 A21 2.09627 0.00016 0.00084 0.00039 0.00123 2.09750 A22 2.09425 -0.00026 -0.00006 -0.00157 -0.00163 2.09262 A23 2.09470 0.00038 0.00014 0.00280 0.00293 2.09763 A24 2.09424 -0.00011 -0.00007 -0.00123 -0.00130 2.09294 A25 2.10686 0.00091 0.00561 -0.00115 0.00446 2.11132 A26 2.08587 -0.00088 -0.00384 -0.00165 -0.00549 2.08038 A27 2.09046 -0.00003 -0.00177 0.00280 0.00103 2.09149 A28 2.09544 0.00304 0.00047 0.01897 0.01944 2.11487 A29 2.06271 -0.00302 -0.01426 -0.00274 -0.01700 2.04571 A30 2.12504 -0.00002 0.01379 -0.01623 -0.00243 2.12260 A31 2.18476 0.00789 0.04068 -0.00317 0.03750 2.22227 A32 2.05781 -0.00353 -0.01647 -0.00025 -0.01672 2.04109 A33 2.04061 -0.00436 -0.02421 0.00342 -0.02078 2.01983 A34 2.14441 0.00178 0.02251 -0.01916 0.00336 2.14777 A35 2.06392 -0.00007 -0.01372 0.01731 0.00359 2.06751 A36 2.07485 -0.00172 -0.00880 0.00185 -0.00695 2.06790 A37 2.10089 0.00068 0.00293 0.00011 0.00304 2.10393 A38 2.10434 -0.00073 0.00448 -0.01192 -0.00744 2.09690 A39 2.07795 0.00005 -0.00740 0.01181 0.00440 2.08235 A40 2.09902 0.00055 0.00208 0.00000 0.00209 2.10111 A41 2.09161 -0.00054 -0.00126 -0.00199 -0.00325 2.08836 A42 2.09256 -0.00001 -0.00083 0.00199 0.00116 2.09372 A43 2.09049 -0.00016 -0.00176 0.00076 -0.00099 2.08950 A44 2.09642 -0.00000 0.00091 -0.00115 -0.00024 2.09619 A45 2.09627 0.00016 0.00084 0.00039 0.00123 2.09750 A46 2.09425 -0.00026 -0.00006 -0.00157 -0.00163 2.09262 A47 2.09470 0.00038 0.00014 0.00280 0.00293 2.09763 A48 2.09424 -0.00011 -0.00007 -0.00123 -0.00130 2.09294 A49 2.10686 0.00091 0.00561 -0.00115 0.00446 2.11132 A50 2.08587 -0.00088 -0.00384 -0.00165 -0.00549 2.08038 A51 2.09046 -0.00003 -0.00177 0.00280 0.00103 2.09149 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D14 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D15 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D33 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D34 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D54 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D58 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D59 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D60 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D61 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D65 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D67 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D69 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022572 0.000450 NO RMS Force 0.004407 0.000300 NO Maximum Displacement 0.172949 0.001800 NO RMS Displacement 0.058204 0.001200 NO Predicted change in Energy=-5.376198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131041 0.000000 0.075657 2 6 0 -0.186795 0.000000 1.551329 3 6 0 0.933448 0.000000 2.288225 4 6 0 1.034394 0.000000 3.735578 5 6 0 -0.081456 0.000000 4.577897 6 6 0 0.075071 0.000000 5.951364 7 6 0 1.347456 0.000000 6.514758 8 6 0 2.463731 0.000000 5.691843 9 6 0 2.306835 0.000000 4.314663 10 1 0 3.179674 0.000000 3.672732 11 1 0 3.457433 0.000000 6.122209 12 1 0 1.464777 0.000000 7.591306 13 1 0 -0.799370 0.000000 6.590320 14 1 0 -1.079680 0.000000 4.158110 15 1 0 1.875941 0.000000 1.750258 16 1 0 -1.169573 0.000000 2.010584 17 6 0 -1.436888 -0.000000 -0.613895 18 6 0 -1.514937 -0.000000 -1.952502 19 6 0 -2.717908 -0.000000 -2.763600 20 6 0 -4.005303 -0.000000 -2.218406 21 6 0 -5.116497 -0.000000 -3.040695 22 6 0 -4.968218 -0.000000 -4.424311 23 6 0 -3.697416 -0.000000 -4.979575 24 6 0 -2.583190 -0.000000 -4.155109 25 1 0 -1.590842 -0.000000 -4.590044 26 1 0 -3.573272 -0.000000 -6.055330 27 1 0 -5.841875 -0.000000 -5.064187 28 1 0 -6.107069 -0.000000 -2.602885 29 1 0 -4.140869 -0.000000 -1.144024 30 1 0 -0.577798 -0.000000 -2.499741 31 1 0 -2.326004 -0.000000 0.007588 32 8 0 0.925115 0.000000 -0.534116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476725 0.000000 3 C 2.455319 1.340880 0.000000 4 C 3.840997 2.502448 1.450869 0.000000 5 C 4.502513 3.028401 2.504522 1.398078 0.000000 6 C 5.879321 4.407820 3.762366 2.414541 1.382357 7 C 6.606662 5.195148 4.246762 2.796758 2.406911 8 C 6.186630 4.916213 3.731808 2.422804 2.778282 9 C 4.890032 3.722124 2.447988 1.398015 2.402754 10 H 4.888741 3.979129 2.638635 2.146201 3.384419 11 H 7.031212 5.845797 4.590201 3.401048 3.861170 12 H 7.683203 6.261710 5.329632 3.879674 3.386955 13 H 6.548855 5.076089 4.637961 3.392969 2.136644 14 H 4.191222 2.755459 2.747573 2.155886 1.082901 15 H 2.613860 2.072306 1.085219 2.156315 3.439032 16 H 2.196017 1.084790 2.121269 2.798762 2.788386 17 C 1.476725 2.500186 3.747104 5.002514 5.365809 18 C 2.455319 3.747104 4.896769 6.233244 6.685879 19 C 3.840997 5.002514 6.233244 7.504604 7.800543 20 C 4.502513 5.365809 6.685879 7.800543 7.847695 21 C 5.879321 6.737109 8.062209 9.151575 9.132064 22 C 6.606662 7.653122 8.937997 10.129912 10.243056 23 C 6.186630 7.414659 8.617761 9.916850 10.218632 24 C 4.890032 6.189196 7.340524 8.680429 9.084276 25 H 4.888741 6.299826 7.326843 8.729711 9.291362 26 H 7.031212 8.326433 9.482901 10.820926 11.191885 27 H 7.683203 8.703159 9.998147 11.167763 11.231750 28 H 6.548855 7.232368 8.572738 9.548644 9.373988 29 H 4.191222 4.785356 6.126094 7.112936 7.015641 30 H 2.613860 4.069896 5.020805 6.440370 7.095021 31 H 2.196017 2.638058 3.978106 5.018982 5.091731 32 O 1.219545 2.363350 2.822352 4.271091 5.210169 6 7 8 9 10 6 C 0.000000 7 C 1.391538 0.000000 8 C 2.402717 1.386816 0.000000 9 C 2.767591 2.400172 1.386089 0.000000 10 H 3.851068 3.381440 2.142286 1.083478 0.000000 11 H 3.386674 2.146182 1.082894 2.142685 2.465176 12 H 2.149580 1.082921 2.146128 3.383112 4.277394 13 H 1.083011 2.148156 3.384536 3.850600 4.934077 14 H 2.132887 3.383014 3.861101 3.390132 4.286921 15 H 4.570823 4.793721 3.985172 2.600354 2.322849 16 H 4.132660 5.159750 5.172288 4.170634 4.656038 17 C 6.737109 7.653122 7.414659 6.189196 6.299826 18 C 8.062209 8.937997 8.617761 7.340524 7.326843 19 C 9.151575 10.129912 9.916850 8.680429 8.729711 20 C 9.132064 10.243056 10.218632 9.084276 9.291362 21 C 10.383135 11.536437 11.563610 10.450222 10.672233 22 C 11.536437 12.631349 12.552706 11.370843 11.486960 23 C 11.563610 12.552706 12.322293 11.064985 11.052456 24 C 10.450222 11.370843 11.064985 9.780051 9.720376 25 H 10.672233 11.486960 11.052456 9.720376 9.541032 26 H 12.548748 13.498914 13.207630 11.921091 11.842190 27 H 12.504103 13.629323 13.589528 12.424343 12.558746 28 H 10.554337 11.777155 11.927327 10.892486 11.208344 29 H 8.253404 9.422243 9.505253 8.448086 8.763076 30 H 8.476285 9.217798 8.738018 7.399812 7.226204 31 H 6.410431 7.472455 7.433190 6.325669 6.614058 32 O 6.540949 7.061515 6.413260 5.041806 4.772903 11 12 13 14 15 11 H 0.000000 12 H 2.475666 0.000000 13 H 4.282464 2.475547 0.000000 14 H 4.943995 4.273300 2.448309 0.000000 15 H 4.649202 5.855501 5.530234 3.812276 0.000000 16 H 6.189883 6.171244 4.594674 2.149407 3.056620 17 C 8.326433 8.703159 7.232368 4.785356 4.069896 18 C 9.482901 9.998147 8.572738 6.126094 5.020805 19 C 10.820926 11.167763 9.548644 7.112936 6.440370 20 C 11.191885 11.231750 9.373988 7.015641 7.095021 21 C 12.548748 12.504103 10.554337 8.253404 8.476285 22 C 13.498914 13.629323 11.777155 9.422243 9.217798 23 C 13.207630 13.589528 11.927327 9.505253 8.738018 24 C 11.921091 12.424343 10.892486 8.448086 7.399812 25 H 11.842190 12.558746 11.208344 8.763076 7.226204 26 H 14.061411 14.546910 12.946312 10.513437 9.519513 27 H 14.546910 14.613304 12.698598 10.379271 10.295695 28 H 12.946312 12.698598 10.615399 8.425301 9.092761 29 H 10.513437 10.379271 8.425301 6.122378 6.676741 30 H 9.519513 10.295695 9.092761 6.676741 4.907477 31 H 8.416456 8.478372 6.757438 4.333608 4.548982 32 O 7.121748 8.143323 7.330173 5.102567 2.474355 16 17 18 19 20 16 H 0.000000 17 C 2.638058 0.000000 18 C 3.978106 1.340880 0.000000 19 C 5.018982 2.502448 1.450869 0.000000 20 C 5.091731 3.028401 2.504522 1.398078 0.000000 21 C 6.410431 4.407820 3.762366 2.414541 1.382357 22 C 7.472455 5.195148 4.246762 2.796758 2.406911 23 C 7.433190 4.916213 3.731808 2.422804 2.778282 24 C 6.325669 3.722124 2.447988 1.398015 2.402754 25 H 6.614058 3.979129 2.638635 2.146201 3.384419 26 H 8.416456 5.845797 4.590201 3.401048 3.861170 27 H 8.478372 6.261710 5.329632 3.879674 3.386955 28 H 6.757438 5.076089 4.637961 3.392969 2.136644 29 H 4.333608 2.755459 2.747573 2.155886 1.082901 30 H 4.548982 2.072306 1.085219 2.156315 3.439032 31 H 2.312861 1.084790 2.121269 2.798762 2.788386 32 O 3.295939 2.363350 2.822352 4.271091 5.210169 21 22 23 24 25 21 C 0.000000 22 C 1.391538 0.000000 23 C 2.402717 1.386816 0.000000 24 C 2.767591 2.400172 1.386089 0.000000 25 H 3.851068 3.381440 2.142286 1.083478 0.000000 26 H 3.386674 2.146182 1.082894 2.142685 2.465176 27 H 2.149580 1.082921 2.146128 3.383112 4.277394 28 H 1.083011 2.148156 3.384536 3.850600 4.934077 29 H 2.132887 3.383014 3.861101 3.390132 4.286921 30 H 4.570823 4.793721 3.985172 2.600354 2.322849 31 H 4.132660 5.159750 5.172288 4.170634 4.656038 32 O 6.540949 7.061515 6.413260 5.041806 4.772903 26 27 28 29 30 26 H 0.000000 27 H 2.475666 0.000000 28 H 4.282464 2.475547 0.000000 29 H 4.943995 4.273300 2.448309 0.000000 30 H 4.649202 5.855501 5.530234 3.812276 0.000000 31 H 6.189883 6.171244 4.594674 2.149407 3.056620 32 O 7.121748 8.143323 7.330173 5.102567 2.474355 31 32 31 H 0.000000 32 O 3.295939 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.961482 2 6 0 -0.000000 1.250093 0.175362 3 6 0 -0.000000 2.448384 0.777072 4 6 0 -0.000000 3.752302 0.140817 5 6 0 0.000000 3.923847 -1.246696 6 6 0 0.000000 5.191568 -1.797873 7 6 0 0.000000 6.315674 -0.977653 8 6 0 -0.000000 6.161146 0.400527 9 6 0 -0.000000 4.890025 0.953241 10 1 0 -0.000000 4.770516 2.030108 11 1 0 -0.000000 7.030705 1.045915 12 1 0 0.000000 7.306652 -1.414324 13 1 0 0.000000 5.307699 -2.874640 14 1 0 0.000000 3.061189 -1.901291 15 1 0 -0.000000 2.453738 1.862278 16 1 0 0.000000 1.156431 -0.905377 17 6 0 -0.000000 -1.250093 0.175362 18 6 0 -0.000000 -2.448384 0.777072 19 6 0 -0.000000 -3.752302 0.140817 20 6 0 -0.000000 -3.923847 -1.246696 21 6 0 -0.000000 -5.191568 -1.797873 22 6 0 -0.000000 -6.315674 -0.977653 23 6 0 -0.000000 -6.161146 0.400527 24 6 0 -0.000000 -4.890025 0.953241 25 1 0 -0.000000 -4.770516 2.030108 26 1 0 -0.000000 -7.030705 1.045915 27 1 0 -0.000000 -7.306652 -1.414324 28 1 0 -0.000000 -5.307699 -2.874640 29 1 0 -0.000000 -3.061189 -1.901291 30 1 0 -0.000000 -2.453738 1.862278 31 1 0 -0.000000 -1.156431 -0.905377 32 8 0 -0.000000 0.000000 2.181026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6125020 0.1169447 0.1090369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1054.2922425204 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.62D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 8.23D-07 NBFU= 211 75 83 196 Initial guess from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -731.651882822 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0040 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 -0.004924460 0.000000000 0.002843138 2 6 -0.000058160 0.000000000 0.000895425 3 6 -0.001345691 -0.000000000 -0.002148098 4 6 0.001061590 -0.000000000 -0.001212053 5 6 -0.003112222 0.000000000 0.001918139 6 6 -0.002671358 0.000000000 0.001740069 7 6 0.000164877 0.000000000 0.002999522 8 6 0.002605993 0.000000000 0.000739987 9 6 0.002538822 0.000000000 0.000717879 10 1 0.000189192 -0.000000000 -0.000492468 11 1 0.000371130 0.000000000 0.000209440 12 1 -0.000039459 0.000000000 0.000419528 13 1 -0.000250845 0.000000000 0.000492152 14 1 0.000220781 0.000000000 0.000134136 15 1 -0.000017109 -0.000000000 -0.001974582 16 1 0.000544136 0.000000000 -0.000011017 17 6 -0.000804541 -0.000000000 -0.000397344 18 6 0.001187462 0.000000000 0.002239452 19 6 0.001580463 0.000000000 -0.000313337 20 6 -0.003217268 0.000000000 0.001736193 21 6 -0.002842623 0.000000000 0.001443429 22 6 -0.002515224 -0.000000000 -0.001642549 23 6 0.000662148 -0.000000000 -0.002626850 24 6 0.000647710 -0.000000000 -0.002557624 25 1 0.000521086 0.000000000 0.000082389 26 1 0.000004185 -0.000000000 -0.000426128 27 1 -0.000383051 -0.000000000 -0.000175592 28 1 -0.000551638 -0.000000000 -0.000028838 29 1 -0.000005774 -0.000000000 -0.000258270 30 1 0.001701483 0.000000000 0.001002108 31 1 0.000281609 -0.000000000 -0.000465727 32 8 0.008456754 -0.000000000 -0.004882509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008456754 RMS 0.001618443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009765018 RMS 0.001848554 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.28D-03 DEPred=-5.38D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 8.4853D-01 6.3126D-01 Trust test= 7.96D-01 RLast= 2.10D-01 DXMaxT set to 6.31D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01281 0.01281 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01781 0.01781 Eigenvalues --- 0.01831 0.01831 0.03293 0.03293 0.15798 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16262 0.19453 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22004 Eigenvalues --- 0.22321 0.23275 0.23467 0.24776 0.25000 Eigenvalues --- 0.25000 0.26005 0.28519 0.28519 0.29293 Eigenvalues --- 0.31531 0.34800 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34884 0.35361 Eigenvalues --- 0.38208 0.38217 0.38495 0.38756 0.41569 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41940 0.49257 0.63430 0.64754 0.77141 RFO step: Lambda=-6.63126577D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.18968. Iteration 1 RMS(Cart)= 0.03978704 RMS(Int)= 0.00011933 Iteration 2 RMS(Cart)= 0.00054454 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000204 ClnCor: largest displacement from symmetrization is 1.01D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79061 0.00442 0.00894 0.00200 0.01093 2.80154 R2 2.79061 0.00442 0.00894 0.00200 0.01093 2.80154 R3 2.30461 0.00977 0.00740 0.00267 0.01007 2.31468 R4 2.53390 0.00171 -0.00399 0.00653 0.00254 2.53644 R5 2.04996 -0.00050 -0.00061 -0.00061 -0.00122 2.04873 R6 2.74175 0.00772 0.01994 -0.00063 0.01931 2.76106 R7 2.05077 0.00096 0.00025 0.00192 0.00217 2.05294 R8 2.64198 0.00596 0.00351 0.00778 0.01129 2.65328 R9 2.64187 0.00443 0.00222 0.00608 0.00830 2.65017 R10 2.61228 0.00338 0.00546 0.00041 0.00587 2.61815 R11 2.04639 -0.00026 -0.00027 -0.00043 -0.00070 2.04568 R12 2.62963 0.00278 0.00320 0.00156 0.00476 2.63438 R13 2.04659 0.00049 0.00075 0.00026 0.00101 2.04760 R14 2.62070 0.00321 0.00395 0.00153 0.00548 2.62618 R15 2.04642 0.00041 0.00077 0.00005 0.00082 2.04724 R16 2.61933 0.00320 0.00474 0.00076 0.00551 2.62483 R17 2.04637 0.00042 0.00077 0.00007 0.00084 2.04722 R18 2.04748 0.00044 0.00063 0.00027 0.00091 2.04838 R19 2.53390 0.00171 -0.00399 0.00653 0.00254 2.53644 R20 2.04996 -0.00050 -0.00061 -0.00061 -0.00122 2.04873 R21 2.74175 0.00772 0.01994 -0.00063 0.01931 2.76106 R22 2.05077 0.00096 0.00025 0.00192 0.00217 2.05294 R23 2.64198 0.00596 0.00351 0.00778 0.01129 2.65328 R24 2.64187 0.00443 0.00222 0.00608 0.00830 2.65017 R25 2.61228 0.00338 0.00546 0.00041 0.00587 2.61815 R26 2.04639 -0.00026 -0.00027 -0.00043 -0.00070 2.04568 R27 2.62963 0.00278 0.00320 0.00156 0.00476 2.63438 R28 2.04659 0.00049 0.00075 0.00026 0.00101 2.04760 R29 2.62070 0.00321 0.00395 0.00153 0.00548 2.62618 R30 2.04642 0.00041 0.00077 0.00005 0.00082 2.04724 R31 2.61933 0.00320 0.00474 0.00076 0.00551 2.62483 R32 2.04637 0.00042 0.00077 0.00007 0.00084 2.04722 R33 2.04748 0.00044 0.00063 0.00027 0.00091 2.04838 A1 2.01887 0.00038 0.00957 -0.00978 -0.00021 2.01866 A2 2.13216 -0.00019 -0.00478 0.00489 0.00010 2.13226 A3 2.13216 -0.00019 -0.00478 0.00489 0.00010 2.13226 A4 2.11487 0.00046 -0.00369 0.00590 0.00221 2.11709 A5 2.04571 -0.00000 0.00323 -0.00399 -0.00076 2.04495 A6 2.12260 -0.00046 0.00046 -0.00191 -0.00145 2.12115 A7 2.22227 0.00348 -0.00711 0.02214 0.01502 2.23729 A8 2.04109 -0.00351 0.00317 -0.01945 -0.01627 2.02481 A9 2.01983 0.00003 0.00394 -0.00269 0.00125 2.02108 A10 2.14777 0.00219 -0.00064 0.00833 0.00768 2.15546 A11 2.06751 0.00023 -0.00068 0.00105 0.00036 2.06788 A12 2.06790 -0.00242 0.00132 -0.00937 -0.00805 2.05985 A13 2.10393 0.00116 -0.00058 0.00521 0.00464 2.10857 A14 2.09690 -0.00054 0.00141 -0.00351 -0.00210 2.09480 A15 2.08235 -0.00062 -0.00084 -0.00170 -0.00254 2.07982 A16 2.10111 -0.00006 -0.00040 0.00003 -0.00037 2.10074 A17 2.08836 0.00028 0.00062 0.00078 0.00140 2.08975 A18 2.09372 -0.00023 -0.00022 -0.00081 -0.00102 2.09269 A19 2.08950 -0.00012 0.00019 -0.00135 -0.00117 2.08833 A20 2.09619 -0.00002 0.00005 0.00007 0.00012 2.09630 A21 2.09750 0.00015 -0.00023 0.00128 0.00105 2.09855 A22 2.09262 0.00042 0.00031 0.00069 0.00099 2.09361 A23 2.09763 -0.00026 -0.00056 -0.00010 -0.00065 2.09698 A24 2.09294 -0.00017 0.00025 -0.00059 -0.00034 2.09259 A25 2.11132 0.00102 -0.00085 0.00479 0.00395 2.11527 A26 2.08038 -0.00080 0.00104 -0.00465 -0.00361 2.07677 A27 2.09149 -0.00022 -0.00019 -0.00014 -0.00034 2.09115 A28 2.11487 0.00046 -0.00369 0.00590 0.00221 2.11709 A29 2.04571 -0.00000 0.00323 -0.00399 -0.00076 2.04495 A30 2.12260 -0.00046 0.00046 -0.00191 -0.00145 2.12115 A31 2.22227 0.00348 -0.00711 0.02214 0.01502 2.23729 A32 2.04109 -0.00351 0.00317 -0.01945 -0.01627 2.02481 A33 2.01983 0.00003 0.00394 -0.00269 0.00125 2.02108 A34 2.14777 0.00219 -0.00064 0.00833 0.00768 2.15546 A35 2.06751 0.00023 -0.00068 0.00105 0.00036 2.06788 A36 2.06790 -0.00242 0.00132 -0.00937 -0.00805 2.05985 A37 2.10393 0.00116 -0.00058 0.00521 0.00464 2.10857 A38 2.09690 -0.00054 0.00141 -0.00351 -0.00210 2.09480 A39 2.08235 -0.00062 -0.00084 -0.00170 -0.00254 2.07982 A40 2.10111 -0.00006 -0.00040 0.00003 -0.00037 2.10074 A41 2.08836 0.00028 0.00062 0.00078 0.00140 2.08975 A42 2.09372 -0.00023 -0.00022 -0.00081 -0.00102 2.09269 A43 2.08950 -0.00012 0.00019 -0.00135 -0.00117 2.08833 A44 2.09619 -0.00002 0.00005 0.00007 0.00012 2.09630 A45 2.09750 0.00015 -0.00023 0.00128 0.00105 2.09855 A46 2.09262 0.00042 0.00031 0.00069 0.00099 2.09361 A47 2.09763 -0.00026 -0.00056 -0.00010 -0.00065 2.09698 A48 2.09294 -0.00017 0.00025 -0.00059 -0.00034 2.09259 A49 2.11132 0.00102 -0.00085 0.00479 0.00395 2.11527 A50 2.08038 -0.00080 0.00104 -0.00465 -0.00361 2.07677 A51 2.09149 -0.00022 -0.00019 -0.00014 -0.00034 2.09115 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D6 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D39 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D40 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D43 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D44 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D51 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D53 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D54 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D61 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D64 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D69 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D70 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009765 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.143844 0.001800 NO RMS Displacement 0.040254 0.001200 NO Predicted change in Energy=-6.054902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146489 0.000000 0.084575 2 6 0 -0.202616 0.000000 1.566023 3 6 0 0.917038 0.000000 2.306257 4 6 0 1.037205 0.000000 3.762394 5 6 0 -0.065934 0.000000 4.630985 6 6 0 0.112609 0.000000 6.004895 7 6 0 1.396231 0.000000 6.548682 8 6 0 2.500413 0.000000 5.704829 9 6 0 2.320719 0.000000 4.327499 10 1 0 3.183586 0.000000 3.671431 11 1 0 3.501552 0.000000 6.118772 12 1 0 1.531075 0.000000 7.623612 13 1 0 -0.751172 0.000000 6.659076 14 1 0 -1.071324 0.000000 4.229662 15 1 0 1.852921 0.000000 1.754607 16 1 0 -1.185205 0.000000 2.024153 17 6 0 -1.457524 -0.000000 -0.607541 18 6 0 -1.538758 -0.000000 -1.947306 19 6 0 -2.739727 -0.000000 -2.779443 20 6 0 -4.043517 -0.000000 -2.258392 21 6 0 -5.144088 -0.000000 -3.099970 22 6 0 -4.973209 -0.000000 -4.483512 23 6 0 -3.690320 -0.000000 -5.017836 24 6 0 -2.587365 -0.000000 -4.173551 25 1 0 -1.587759 -0.000000 -4.592782 26 1 0 -3.548235 -0.000000 -6.091819 27 1 0 -5.836704 -0.000000 -5.137756 28 1 0 -6.142515 -0.000000 -2.679004 29 1 0 -4.198657 -0.000000 -1.187038 30 1 0 -0.593074 -0.000000 -2.481980 31 1 0 -2.345570 -0.000000 0.014341 32 8 0 0.914284 0.000000 -0.527862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482511 0.000000 3 C 2.463119 1.342226 0.000000 4 C 3.863610 2.522142 1.461087 0.000000 5 C 4.547123 3.068008 2.524004 1.404053 0.000000 6 C 5.925987 4.450051 3.785107 2.425632 1.385463 7 C 6.645650 5.232896 4.269402 2.809324 2.411532 8 C 6.212354 4.943287 3.749316 2.431878 2.781956 9 C 4.908107 3.740718 2.460842 1.402410 2.405871 10 H 4.894378 3.987368 2.645929 2.148308 3.388233 11 H 7.051222 5.869274 4.605973 3.409622 3.865290 12 H 7.723425 6.300799 5.352691 3.892674 3.392087 13 H 6.602250 5.122509 4.661541 3.404271 2.140726 14 H 4.247007 2.801718 2.766418 2.159683 1.082529 15 H 2.605118 2.064169 1.086367 2.167165 3.457680 16 H 2.200203 1.084142 2.121086 2.821451 2.836960 17 C 1.482511 2.509816 3.758824 5.031899 5.420210 18 C 2.463119 3.758824 4.911592 6.263886 6.741152 19 C 3.863610 5.031899 6.263886 7.553863 7.878046 20 C 4.547123 5.420210 6.741152 7.878046 7.955167 21 C 5.925987 6.796295 8.121855 9.235822 9.249611 22 C 6.645650 7.704248 8.988658 10.203923 10.351590 23 C 6.212354 7.450590 8.652750 9.972058 10.307081 24 C 4.908107 6.215283 7.366733 8.724491 9.158464 25 H 4.894378 6.312646 7.339669 8.757820 9.348467 26 H 7.051222 8.356777 9.511380 10.868845 11.274083 27 H 7.723425 8.756917 10.051187 11.245590 11.345928 28 H 6.602250 7.300867 8.642344 9.645724 9.505829 29 H 4.247007 4.852596 6.194630 7.204937 7.136441 30 H 2.605118 4.066790 5.020722 6.453682 7.132471 31 H 2.200203 2.645745 3.987165 5.048868 5.148800 32 O 1.224875 2.373146 2.834120 4.292017 5.251145 6 7 8 9 10 6 C 0.000000 7 C 1.394055 0.000000 8 C 2.406585 1.389714 0.000000 9 C 2.772979 2.405895 1.389003 0.000000 10 H 3.856937 3.387213 2.145096 1.083958 0.000000 11 H 3.390856 2.148767 1.083341 2.145466 2.467910 12 H 2.152276 1.083355 2.149731 3.389380 4.283752 13 H 1.083545 2.150238 3.388716 3.856523 4.940481 14 H 2.133811 3.386248 3.864379 3.393454 4.291373 15 H 4.592781 4.815778 4.002937 2.615074 2.333428 16 H 4.186960 5.209143 5.208758 4.194867 4.669032 17 C 6.796295 7.704248 7.450590 6.215283 6.312646 18 C 8.121855 8.988658 8.652750 7.366733 7.339669 19 C 9.235822 10.203923 9.972058 8.724491 8.757820 20 C 9.249611 10.351590 10.307081 9.158464 9.348467 21 C 10.513393 11.656425 11.660312 10.530462 10.733220 22 C 11.656425 12.738881 12.635559 11.438327 11.534141 23 C 11.660312 12.635559 12.381467 11.111610 11.079438 24 C 10.530462 11.438327 11.111610 9.816167 9.738974 25 H 10.733220 11.534141 11.079438 9.738974 9.542691 26 H 12.638524 13.573136 13.256963 11.958546 11.859109 27 H 12.631429 13.743659 13.677323 12.495383 12.608228 28 H 10.702181 11.915657 12.041133 10.987148 11.282916 29 H 8.385160 9.546943 9.611211 8.538875 8.837547 30 H 8.516163 9.247171 8.751771 7.406699 7.219946 31 H 6.475290 7.529853 7.474303 6.354336 6.629168 32 O 6.581763 7.092936 6.431349 5.054957 4.773237 11 12 13 14 15 11 H 0.000000 12 H 2.479380 0.000000 13 H 4.286910 2.477697 0.000000 14 H 4.947720 4.276842 2.450418 0.000000 15 H 4.665182 5.877823 5.552938 3.831071 0.000000 16 H 6.223471 6.223514 4.655202 2.208448 3.050059 17 C 8.356777 8.756917 7.300867 4.852596 4.066790 18 C 9.511380 10.051187 8.642344 6.194630 5.020722 19 C 10.868845 11.245590 9.645724 7.204937 6.453682 20 C 11.274083 11.345928 9.505829 7.136441 7.132471 21 C 12.638524 12.631429 10.702181 8.385160 8.516163 22 C 13.573136 13.743659 11.915657 9.546943 9.247171 23 C 13.256963 13.677323 12.041133 9.611211 8.751771 24 C 11.958546 12.495383 10.987148 8.538875 7.406699 25 H 11.859109 12.608228 11.282916 8.837547 7.219946 26 H 14.099576 14.625746 13.054076 10.614522 9.525696 27 H 14.625746 14.735558 12.846318 10.509870 10.326422 28 H 13.054076 12.846318 10.782686 8.570102 9.142423 29 H 10.614522 10.509870 8.570102 6.254666 6.728660 30 H 9.525696 10.326422 9.142423 6.728660 4.891989 31 H 8.452982 8.539870 6.833345 4.403707 4.544870 32 O 7.132440 8.174776 7.377386 5.155257 2.467935 16 17 18 19 20 16 H 0.000000 17 C 2.645745 0.000000 18 C 3.987165 1.342226 0.000000 19 C 5.048868 2.522142 1.461087 0.000000 20 C 5.148800 3.068008 2.524004 1.404053 0.000000 21 C 6.475290 4.450051 3.785107 2.425632 1.385463 22 C 7.529853 5.232896 4.269402 2.809324 2.411532 23 C 7.474303 4.943287 3.749316 2.431878 2.781956 24 C 6.354336 3.740718 2.460842 1.402410 2.405871 25 H 6.629168 3.987368 2.645929 2.148308 3.388233 26 H 8.452982 5.869274 4.605973 3.409622 3.865290 27 H 8.539870 6.300799 5.352691 3.892674 3.392087 28 H 6.833345 5.122509 4.661541 3.404271 2.140726 29 H 4.403707 2.801718 2.766418 2.159683 1.082529 30 H 4.544870 2.064169 1.086367 2.167165 3.457680 31 H 2.320730 1.084142 2.121086 2.821451 2.836960 32 O 3.304638 2.373146 2.834120 4.292017 5.251145 21 22 23 24 25 21 C 0.000000 22 C 1.394055 0.000000 23 C 2.406585 1.389714 0.000000 24 C 2.772979 2.405895 1.389003 0.000000 25 H 3.856937 3.387213 2.145096 1.083958 0.000000 26 H 3.390856 2.148767 1.083341 2.145466 2.467910 27 H 2.152276 1.083355 2.149731 3.389380 4.283752 28 H 1.083545 2.150238 3.388716 3.856523 4.940481 29 H 2.133811 3.386248 3.864379 3.393454 4.291373 30 H 4.592781 4.815778 4.002937 2.615074 2.333428 31 H 4.186960 5.209143 5.208758 4.194867 4.669032 32 O 6.581763 7.092936 6.431349 5.054957 4.773237 26 27 28 29 30 26 H 0.000000 27 H 2.479380 0.000000 28 H 4.286910 2.477697 0.000000 29 H 4.947720 4.276842 2.450418 0.000000 30 H 4.665182 5.877823 5.552938 3.831071 0.000000 31 H 6.223471 6.223514 4.655202 2.208448 3.050059 32 O 7.132440 8.174776 7.377386 5.155257 2.467935 31 32 31 H 0.000000 32 O 3.304638 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.945590 2 6 0 0.000000 1.254908 0.156258 3 6 0 0.000000 2.455796 0.755790 4 6 0 0.000000 3.776931 0.131789 5 6 0 0.000000 3.977584 -1.257852 6 6 0 0.000000 5.256696 -1.790185 7 6 0 0.000000 6.369440 -0.950429 8 6 0 0.000000 6.190734 0.427747 9 6 0 0.000000 4.908084 0.960793 10 1 0 0.000000 4.771345 2.036092 11 1 0 0.000000 7.049788 1.087788 12 1 0 0.000000 7.367779 -1.371115 13 1 0 0.000000 5.391343 -2.865332 14 1 0 0.000000 3.127333 -1.927884 15 1 0 0.000000 2.445994 1.842113 16 1 0 0.000000 1.160365 -0.923753 17 6 0 -0.000000 -1.254908 0.156258 18 6 0 -0.000000 -2.455796 0.755790 19 6 0 -0.000000 -3.776931 0.131789 20 6 0 -0.000000 -3.977584 -1.257852 21 6 0 -0.000000 -5.256696 -1.790185 22 6 0 -0.000000 -6.369440 -0.950429 23 6 0 -0.000000 -6.190734 0.427747 24 6 0 -0.000000 -4.908084 0.960793 25 1 0 -0.000000 -4.771345 2.036092 26 1 0 -0.000000 -7.049788 1.087788 27 1 0 -0.000000 -7.367779 -1.371115 28 1 0 -0.000000 -5.391343 -2.865332 29 1 0 -0.000000 -3.127333 -1.927884 30 1 0 -0.000000 -2.445994 1.842113 31 1 0 -0.000000 -1.160365 -0.923753 32 8 0 0.000000 -0.000000 2.170464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6252183 0.1151735 0.1075517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1049.6919383677 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.63D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 8.64D-07 NBFU= 211 75 83 196 Initial guess from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -731.652440758 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294767 0.000000000 0.000170184 2 6 0.000283603 0.000000000 0.000650983 3 6 -0.000387432 0.000000000 0.000740126 4 6 -0.000000753 -0.000000000 -0.000886803 5 6 -0.000205302 -0.000000000 0.000049374 6 6 -0.000323818 -0.000000000 -0.000039847 7 6 0.000051751 0.000000000 0.000337447 8 6 0.000176189 -0.000000000 -0.000227236 9 6 0.000263884 0.000000000 0.000087921 10 1 0.000096130 -0.000000000 -0.000100240 11 1 0.000070602 -0.000000000 -0.000049309 12 1 0.000002630 0.000000000 0.000049060 13 1 -0.000041942 -0.000000000 -0.000013646 14 1 -0.000196259 -0.000000000 -0.000280095 15 1 0.000289870 -0.000000000 -0.000420387 16 1 -0.000199524 0.000000000 0.000138843 17 6 -0.000421967 -0.000000000 -0.000571099 18 6 -0.000834684 -0.000000000 -0.000034537 19 6 0.000767617 0.000000000 0.000444054 20 6 -0.000145410 0.000000000 0.000153110 21 6 -0.000127400 0.000000000 0.000300358 22 6 -0.000266362 -0.000000000 -0.000213541 23 6 0.000284887 0.000000000 -0.000038966 24 6 0.000055801 -0.000000000 -0.000272491 25 1 0.000134875 0.000000000 -0.000033131 26 1 0.000078004 -0.000000000 -0.000036488 27 1 -0.000041172 -0.000000000 -0.000026808 28 1 -0.000009153 0.000000000 0.000043146 29 1 0.000144440 0.000000000 0.000310012 30 1 0.000509001 0.000000000 -0.000040841 31 1 -0.000220003 0.000000000 0.000103372 32 8 0.000506666 -0.000000000 -0.000292524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886803 RMS 0.000254668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078529 RMS 0.000235678 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.58D-04 DEPred=-6.05D-04 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 1.0617D+00 1.6786D-01 Trust test= 9.21D-01 RLast= 5.60D-02 DXMaxT set to 6.31D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01277 0.01277 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.01767 Eigenvalues --- 0.01830 0.01830 0.03293 0.03293 0.15250 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16246 0.19566 0.21987 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22191 0.23282 0.23463 0.24745 0.25000 Eigenvalues --- 0.25000 0.26036 0.28519 0.28519 0.29369 Eigenvalues --- 0.33707 0.34737 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34858 0.36313 Eigenvalues --- 0.38215 0.38218 0.38523 0.40355 0.41495 Eigenvalues --- 0.41788 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.42417 0.48782 0.64479 0.64754 0.76379 RFO step: Lambda=-2.12585197D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04714. Iteration 1 RMS(Cart)= 0.00333384 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.05D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80154 0.00004 -0.00052 0.00071 0.00020 2.80174 R2 2.80154 0.00004 -0.00052 0.00071 0.00020 2.80174 R3 2.31468 0.00059 -0.00047 0.00130 0.00082 2.31550 R4 2.53644 -0.00059 -0.00012 -0.00062 -0.00074 2.53570 R5 2.04873 0.00024 0.00006 0.00041 0.00047 2.04920 R6 2.76106 -0.00108 -0.00091 -0.00165 -0.00256 2.75850 R7 2.05294 0.00046 -0.00010 0.00133 0.00122 2.05416 R8 2.65328 0.00014 -0.00053 0.00094 0.00040 2.65368 R9 2.65017 0.00018 -0.00039 0.00072 0.00032 2.65049 R10 2.61815 0.00007 -0.00028 0.00043 0.00015 2.61829 R11 2.04568 0.00029 0.00003 0.00058 0.00061 2.04629 R12 2.63438 0.00046 -0.00022 0.00116 0.00094 2.63532 R13 2.04760 0.00003 -0.00005 0.00010 0.00005 2.04765 R14 2.62618 0.00049 -0.00026 0.00127 0.00101 2.62719 R15 2.04724 0.00005 -0.00004 0.00015 0.00011 2.04735 R16 2.62483 -0.00002 -0.00026 0.00019 -0.00007 2.62476 R17 2.04722 0.00005 -0.00004 0.00014 0.00010 2.04732 R18 2.04838 0.00014 -0.00004 0.00039 0.00034 2.04873 R19 2.53644 -0.00059 -0.00012 -0.00062 -0.00074 2.53570 R20 2.04873 0.00024 0.00006 0.00041 0.00047 2.04920 R21 2.76106 -0.00108 -0.00091 -0.00165 -0.00256 2.75850 R22 2.05294 0.00046 -0.00010 0.00133 0.00122 2.05416 R23 2.65328 0.00014 -0.00053 0.00094 0.00040 2.65368 R24 2.65017 0.00018 -0.00039 0.00072 0.00032 2.65049 R25 2.61815 0.00007 -0.00028 0.00043 0.00015 2.61829 R26 2.04568 0.00029 0.00003 0.00058 0.00061 2.04629 R27 2.63438 0.00046 -0.00022 0.00116 0.00094 2.63532 R28 2.04760 0.00003 -0.00005 0.00010 0.00005 2.04765 R29 2.62618 0.00049 -0.00026 0.00127 0.00101 2.62719 R30 2.04724 0.00005 -0.00004 0.00015 0.00011 2.04735 R31 2.62483 -0.00002 -0.00026 0.00019 -0.00007 2.62476 R32 2.04722 0.00005 -0.00004 0.00014 0.00010 2.04732 R33 2.04838 0.00014 -0.00004 0.00039 0.00034 2.04873 A1 2.01866 0.00034 0.00001 0.00164 0.00165 2.02030 A2 2.13226 -0.00017 -0.00000 -0.00082 -0.00082 2.13144 A3 2.13226 -0.00017 -0.00000 -0.00082 -0.00082 2.13144 A4 2.11709 -0.00053 -0.00010 -0.00236 -0.00246 2.11463 A5 2.04495 0.00031 0.00004 0.00120 0.00123 2.04618 A6 2.12115 0.00022 0.00007 0.00116 0.00123 2.12238 A7 2.23729 -0.00052 -0.00071 -0.00087 -0.00157 2.23572 A8 2.02481 0.00004 0.00077 -0.00131 -0.00055 2.02427 A9 2.02108 0.00048 -0.00006 0.00218 0.00212 2.02320 A10 2.15546 -0.00063 -0.00036 -0.00143 -0.00179 2.15366 A11 2.06788 0.00032 -0.00002 0.00089 0.00087 2.06875 A12 2.05985 0.00031 0.00038 0.00054 0.00092 2.06077 A13 2.10857 -0.00008 -0.00022 -0.00005 -0.00027 2.10830 A14 2.09480 -0.00015 0.00010 -0.00086 -0.00076 2.09404 A15 2.07982 0.00023 0.00012 0.00091 0.00103 2.08084 A16 2.10074 -0.00009 0.00002 -0.00033 -0.00031 2.10043 A17 2.08975 0.00001 -0.00007 0.00004 -0.00002 2.08973 A18 2.09269 0.00008 0.00005 0.00028 0.00033 2.09302 A19 2.08833 0.00002 0.00005 0.00007 0.00013 2.08846 A20 2.09630 -0.00001 -0.00001 -0.00008 -0.00008 2.09622 A21 2.09855 -0.00000 -0.00005 0.00000 -0.00005 2.09850 A22 2.09361 0.00002 -0.00005 0.00023 0.00019 2.09380 A23 2.09698 0.00006 0.00003 0.00028 0.00031 2.09729 A24 2.09259 -0.00009 0.00002 -0.00052 -0.00050 2.09209 A25 2.11527 -0.00018 -0.00019 -0.00048 -0.00066 2.11461 A26 2.07677 0.00007 0.00017 0.00003 0.00020 2.07697 A27 2.09115 0.00011 0.00002 0.00045 0.00046 2.09161 A28 2.11709 -0.00053 -0.00010 -0.00236 -0.00246 2.11463 A29 2.04495 0.00031 0.00004 0.00120 0.00123 2.04618 A30 2.12115 0.00022 0.00007 0.00116 0.00123 2.12238 A31 2.23729 -0.00052 -0.00071 -0.00087 -0.00157 2.23572 A32 2.02481 0.00004 0.00077 -0.00131 -0.00055 2.02427 A33 2.02108 0.00048 -0.00006 0.00218 0.00212 2.02320 A34 2.15546 -0.00063 -0.00036 -0.00143 -0.00179 2.15366 A35 2.06788 0.00032 -0.00002 0.00089 0.00087 2.06875 A36 2.05985 0.00031 0.00038 0.00054 0.00092 2.06077 A37 2.10857 -0.00008 -0.00022 -0.00005 -0.00027 2.10830 A38 2.09480 -0.00015 0.00010 -0.00086 -0.00076 2.09404 A39 2.07982 0.00023 0.00012 0.00091 0.00103 2.08084 A40 2.10074 -0.00009 0.00002 -0.00033 -0.00031 2.10043 A41 2.08975 0.00001 -0.00007 0.00004 -0.00002 2.08973 A42 2.09269 0.00008 0.00005 0.00028 0.00033 2.09302 A43 2.08833 0.00002 0.00005 0.00007 0.00013 2.08846 A44 2.09630 -0.00001 -0.00001 -0.00008 -0.00008 2.09622 A45 2.09855 -0.00000 -0.00005 0.00000 -0.00005 2.09850 A46 2.09361 0.00002 -0.00005 0.00023 0.00019 2.09380 A47 2.09698 0.00006 0.00003 0.00028 0.00031 2.09729 A48 2.09259 -0.00009 0.00002 -0.00052 -0.00050 2.09209 A49 2.11527 -0.00018 -0.00019 -0.00048 -0.00066 2.11461 A50 2.07677 0.00007 0.00017 0.00003 0.00020 2.07697 A51 2.09115 0.00011 0.00002 0.00045 0.00046 2.09161 D1 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 -3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D21 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D27 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D45 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D53 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D56 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D57 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D60 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D64 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D65 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D66 -3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D67 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D68 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D71 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.012386 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-1.193980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152039 0.000000 0.087779 2 6 0 -0.206951 0.000000 1.569377 3 6 0 0.914798 0.000000 2.305715 4 6 0 1.037341 0.000000 3.760296 5 6 0 -0.066039 0.000000 4.628926 6 6 0 0.112764 0.000000 6.002882 7 6 0 1.397110 0.000000 6.546233 8 6 0 2.501412 0.000000 5.701658 9 6 0 2.321485 0.000000 4.324396 10 1 0 3.184079 0.000000 3.667668 11 1 0 3.502880 0.000000 6.114947 12 1 0 1.532401 0.000000 7.621166 13 1 0 -0.750933 0.000000 6.657216 14 1 0 -1.071390 0.000000 4.226636 15 1 0 1.849118 0.000000 1.750155 16 1 0 -1.188821 0.000000 2.029633 17 6 0 -1.462596 -0.000000 -0.605464 18 6 0 -1.539409 -0.000000 -1.945096 19 6 0 -2.737842 -0.000000 -2.778512 20 6 0 -4.041787 -0.000000 -2.257272 21 6 0 -5.142266 -0.000000 -3.099097 22 6 0 -4.970649 -0.000000 -4.483049 23 6 0 -3.687075 -0.000000 -5.017115 24 6 0 -2.584294 -0.000000 -4.172663 25 1 0 -1.584254 -0.000000 -4.591327 26 1 0 -3.544260 -0.000000 -6.091057 27 1 0 -5.833923 -0.000000 -5.137682 28 1 0 -6.140784 -0.000000 -2.678281 29 1 0 -4.196069 -0.000000 -1.185467 30 1 0 -0.591120 -0.000000 -2.476461 31 1 0 -2.352124 -0.000000 0.014733 32 8 0 0.909111 0.000000 -0.524875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482615 0.000000 3 C 2.461175 1.341833 0.000000 4 C 3.860311 2.519601 1.459734 0.000000 5 C 4.541961 3.062792 2.521775 1.404267 0.000000 6 C 5.921027 4.445017 3.783160 2.425702 1.385542 7 C 6.641648 5.228968 4.267859 2.809071 2.411819 8 C 6.209383 4.940746 3.748302 2.431541 2.782545 9 C 4.905837 3.739400 2.460455 1.402582 2.406867 10 H 4.893391 3.987719 2.646610 2.148735 3.389289 11 H 7.048772 5.867287 4.605259 3.409291 3.865934 12 H 7.719407 6.296784 5.351210 3.892480 3.392420 13 H 6.596678 5.116836 4.659422 3.404418 2.140803 14 H 4.239734 2.794330 2.763129 2.159681 1.082852 15 H 2.601561 2.064001 1.087015 2.167868 3.457622 16 H 2.201298 1.084392 2.121659 2.819751 2.831425 17 C 1.482615 2.511291 3.758586 5.030860 5.417491 18 C 2.461175 3.758586 4.908415 6.260283 6.737105 19 C 3.860311 5.030860 6.260283 7.550365 7.874558 20 C 4.541961 5.417491 6.737105 7.874558 7.951496 21 C 5.921027 6.793526 8.117884 9.232488 9.246103 22 C 6.641648 7.702252 8.984755 10.200426 10.348106 23 C 6.209383 7.449372 8.648762 9.968102 10.303301 24 C 4.905837 6.214724 7.362950 8.720555 9.154757 25 H 4.893391 6.312784 7.335834 8.753421 9.344412 26 H 7.048772 8.355829 9.507312 10.864632 11.270140 27 H 7.719407 8.754853 10.047358 11.242254 11.342623 28 H 6.596678 7.297464 8.638372 9.642653 9.502515 29 H 4.239734 4.847910 6.189453 7.200636 7.131922 30 H 2.601561 4.064036 5.013681 6.445853 7.124762 31 H 2.201298 2.649281 3.990161 5.051507 5.149462 32 O 1.225310 2.373076 2.830596 4.287090 5.245244 6 7 8 9 10 6 C 0.000000 7 C 1.394552 0.000000 8 C 2.407566 1.390248 0.000000 9 C 2.774124 2.406456 1.388965 0.000000 10 H 3.858264 3.388126 2.145495 1.084140 0.000000 11 H 3.391968 2.149483 1.083396 2.145173 2.467957 12 H 2.152722 1.083413 2.150231 3.389889 4.284645 13 H 1.083571 2.150908 3.389814 3.857694 4.941833 14 H 2.134777 3.387333 3.865308 3.394284 4.292023 15 H 4.593540 4.817331 4.004980 2.617221 2.336445 16 H 4.181009 5.204490 5.205919 4.193828 4.669627 17 C 6.793526 7.702252 7.449372 6.214724 6.312784 18 C 8.117884 8.984755 8.648762 7.362950 7.335834 19 C 9.232488 10.200426 9.968102 8.720555 8.753421 20 C 9.246103 10.348106 10.303301 9.154757 9.344412 21 C 10.510060 11.653147 11.656720 10.526910 10.729265 22 C 11.653147 12.735518 12.631705 11.434436 11.529691 23 C 11.656720 12.631705 12.376973 11.107053 11.074214 24 C 10.526910 11.434436 11.107053 9.811559 9.733700 25 H 10.729265 11.529691 11.074214 9.733700 9.536666 26 H 12.634761 13.569017 13.252104 11.953603 11.853407 27 H 12.628351 13.740513 13.673664 12.491661 12.603909 28 H 10.699040 11.912662 12.037896 10.983965 11.279368 29 H 8.380835 9.542685 9.606703 8.534466 8.832865 30 H 8.508508 9.239159 8.743305 7.398305 7.211272 31 H 6.475616 7.531086 7.476492 6.357344 6.632758 32 O 6.576153 7.087928 6.426908 5.050766 4.770000 11 12 13 14 15 11 H 0.000000 12 H 2.480218 0.000000 13 H 4.288238 2.478471 0.000000 14 H 4.948704 4.278150 2.451614 0.000000 15 H 4.667584 5.879548 5.553333 3.829142 0.000000 16 H 6.221082 6.218545 4.648254 2.200139 3.050768 17 C 8.355829 8.754853 7.297464 4.847910 4.064036 18 C 9.507312 10.047358 8.638372 6.189453 5.013681 19 C 10.864632 11.242254 9.642653 7.200636 6.445853 20 C 11.270140 11.342623 9.502515 7.131922 7.124762 21 C 12.634761 12.628351 10.699040 8.380835 8.508508 22 C 13.569017 13.740513 11.912662 9.542685 9.239159 23 C 13.252104 13.673664 12.037896 9.606703 8.743305 24 C 11.953603 12.491661 10.983965 8.534466 7.398305 25 H 11.853407 12.603909 11.279368 8.832865 7.211272 26 H 14.094280 14.621817 13.050713 10.609895 9.516992 27 H 14.621817 14.732648 12.843535 10.505815 10.318498 28 H 13.050713 12.843535 10.779702 8.566016 9.135074 29 H 10.609895 10.505815 8.566016 6.249358 6.720280 30 H 9.516992 10.318498 9.135074 6.720280 4.880476 31 H 8.455394 8.540923 6.832744 4.402318 4.545561 32 O 7.128456 8.169852 7.371443 5.147742 2.461580 16 17 18 19 20 16 H 0.000000 17 C 2.649281 0.000000 18 C 3.990161 1.341833 0.000000 19 C 5.051507 2.519601 1.459734 0.000000 20 C 5.149462 3.062792 2.521775 1.404267 0.000000 21 C 6.475616 4.445017 3.783160 2.425702 1.385542 22 C 7.531086 5.228968 4.267859 2.809071 2.411819 23 C 7.476492 4.940746 3.748302 2.431541 2.782545 24 C 6.357344 3.739400 2.460455 1.402582 2.406867 25 H 6.632758 3.987719 2.646610 2.148735 3.389289 26 H 8.455394 5.867287 4.605259 3.409291 3.865934 27 H 8.540923 6.296784 5.351210 3.892480 3.392420 28 H 6.832744 5.116836 4.659422 3.404418 2.140803 29 H 4.402318 2.794330 2.763129 2.159681 1.082852 30 H 4.545561 2.064001 1.087015 2.167868 3.457622 31 H 2.326606 1.084392 2.121659 2.819751 2.831425 32 O 3.305576 2.373076 2.830596 4.287090 5.245244 21 22 23 24 25 21 C 0.000000 22 C 1.394552 0.000000 23 C 2.407566 1.390248 0.000000 24 C 2.774124 2.406456 1.388965 0.000000 25 H 3.858264 3.388126 2.145495 1.084140 0.000000 26 H 3.391968 2.149483 1.083396 2.145173 2.467957 27 H 2.152722 1.083413 2.150231 3.389889 4.284645 28 H 1.083571 2.150908 3.389814 3.857694 4.941833 29 H 2.134777 3.387333 3.865308 3.394284 4.292023 30 H 4.593540 4.817331 4.004980 2.617221 2.336445 31 H 4.181009 5.204490 5.205919 4.193828 4.669627 32 O 6.576153 7.087928 6.426908 5.050766 4.770000 26 27 28 29 30 26 H 0.000000 27 H 2.480218 0.000000 28 H 4.288238 2.478471 0.000000 29 H 4.948704 4.278150 2.451614 0.000000 30 H 4.667584 5.879548 5.553333 3.829142 0.000000 31 H 6.221082 6.218545 4.648254 2.200139 3.050768 32 O 7.128456 8.169852 7.371443 5.147742 2.461580 31 32 31 H 0.000000 32 O 3.305576 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.939551 2 6 0 0.000000 1.255645 0.151197 3 6 0 0.000000 2.454207 0.754491 4 6 0 0.000000 3.775183 0.133326 5 6 0 0.000000 3.975748 -1.256544 6 6 0 0.000000 5.255030 -1.788674 7 6 0 0.000000 6.367759 -0.948074 8 6 0 0.000000 6.188487 0.430568 9 6 0 0.000000 4.905779 0.963378 10 1 0 0.000000 4.768333 2.038769 11 1 0 0.000000 7.047140 1.091220 12 1 0 0.000000 7.366324 -1.368374 13 1 0 0.000000 5.389851 -2.863824 14 1 0 0.000000 3.124679 -1.926059 15 1 0 0.000000 2.440238 1.841416 16 1 0 0.000000 1.163303 -0.929255 17 6 0 -0.000000 -1.255645 0.151197 18 6 0 -0.000000 -2.454207 0.754491 19 6 0 -0.000000 -3.775183 0.133326 20 6 0 -0.000000 -3.975748 -1.256544 21 6 0 -0.000000 -5.255030 -1.788674 22 6 0 -0.000000 -6.367759 -0.948074 23 6 0 -0.000000 -6.188487 0.430568 24 6 0 -0.000000 -4.905779 0.963378 25 1 0 -0.000000 -4.768333 2.038769 26 1 0 -0.000000 -7.047140 1.091220 27 1 0 -0.000000 -7.366324 -1.368374 28 1 0 -0.000000 -5.389851 -2.863824 29 1 0 -0.000000 -3.124679 -1.926059 30 1 0 -0.000000 -2.440238 1.841416 31 1 0 -0.000000 -1.163303 -0.929255 32 8 0 -0.000000 -0.000000 2.164861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6290544 0.1152586 0.1076427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1049.9493121288 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.64D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 8.54D-07 NBFU= 211 75 83 196 Initial guess from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) 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) = -731.652454254 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026314 0.000000000 0.000015192 2 6 -0.000020147 -0.000000000 -0.000008560 3 6 0.000049071 0.000000000 0.000251954 4 6 0.000067245 -0.000000000 -0.000231948 5 6 -0.000054940 0.000000000 0.000132071 6 6 -0.000013455 -0.000000000 -0.000055829 7 6 0.000042332 0.000000000 -0.000001032 8 6 -0.000056006 -0.000000000 0.000009673 9 6 0.000035472 0.000000000 0.000095469 10 1 -0.000013832 -0.000000000 -0.000020751 11 1 0.000007025 0.000000000 0.000010917 12 1 0.000003114 -0.000000000 -0.000001271 13 1 0.000005712 0.000000000 0.000011002 14 1 0.000006920 -0.000000000 -0.000070973 15 1 -0.000047107 -0.000000000 -0.000116903 16 1 -0.000025691 -0.000000000 -0.000001584 17 6 -0.000002661 0.000000000 0.000021728 18 6 -0.000193664 -0.000000000 -0.000168474 19 6 0.000234496 0.000000000 0.000057739 20 6 -0.000141846 -0.000000000 -0.000018456 21 6 0.000041622 0.000000000 0.000039567 22 6 0.000022060 -0.000000000 -0.000036145 23 6 -0.000036380 0.000000000 0.000043666 24 6 -0.000064943 -0.000000000 -0.000078454 25 1 0.000011055 0.000000000 0.000022354 26 1 -0.000005942 -0.000000000 -0.000011542 27 1 0.000002658 -0.000000000 -0.000002061 28 1 -0.000006672 -0.000000000 -0.000010448 29 1 0.000064924 0.000000000 0.000029494 30 1 0.000077687 0.000000000 0.000099247 31 1 -0.000011474 0.000000000 0.000023041 32 8 0.000049681 -0.000000000 -0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251954 RMS 0.000062673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157566 RMS 0.000039114 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-05 DEPred=-1.19D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-03 DXNew= 1.0617D+00 2.6194D-02 Trust test= 1.13D+00 RLast= 8.73D-03 DXMaxT set to 6.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01277 0.01277 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01830 0.01830 0.03293 0.03293 0.13693 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16063 0.16247 0.19077 0.21635 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22002 Eigenvalues --- 0.22064 0.23367 0.23464 0.24344 0.25000 Eigenvalues --- 0.25000 0.26268 0.28519 0.28519 0.29299 Eigenvalues --- 0.32862 0.34789 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34843 0.34899 0.35512 Eigenvalues --- 0.38221 0.38255 0.38522 0.40496 0.41420 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41865 Eigenvalues --- 0.42545 0.49214 0.64754 0.65321 0.76534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.34252135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21692 -0.21692 Iteration 1 RMS(Cart)= 0.00062470 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.46D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80174 0.00000 0.00004 -0.00005 -0.00000 2.80173 R2 2.80174 0.00000 0.00004 -0.00005 -0.00000 2.80173 R3 2.31550 0.00006 0.00018 -0.00007 0.00011 2.31561 R4 2.53570 0.00003 -0.00016 0.00025 0.00009 2.53579 R5 2.04920 0.00002 0.00010 -0.00004 0.00007 2.04927 R6 2.75850 -0.00012 -0.00055 0.00003 -0.00053 2.75797 R7 2.05416 0.00002 0.00027 -0.00015 0.00012 2.05428 R8 2.65368 0.00005 0.00009 0.00010 0.00019 2.65387 R9 2.65049 0.00004 0.00007 0.00005 0.00012 2.65062 R10 2.61829 -0.00003 0.00003 -0.00014 -0.00011 2.61818 R11 2.04629 0.00002 0.00013 -0.00007 0.00006 2.04636 R12 2.63532 0.00002 0.00020 -0.00015 0.00005 2.63537 R13 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04765 R14 2.62719 -0.00003 0.00022 -0.00030 -0.00008 2.62711 R15 2.04735 -0.00000 0.00002 -0.00003 -0.00001 2.04735 R16 2.62476 0.00001 -0.00002 0.00001 -0.00001 2.62476 R17 2.04732 0.00001 0.00002 0.00001 0.00003 2.04735 R18 2.04873 0.00000 0.00007 -0.00006 0.00001 2.04874 R19 2.53570 0.00003 -0.00016 0.00025 0.00009 2.53579 R20 2.04920 0.00002 0.00010 -0.00004 0.00007 2.04927 R21 2.75850 -0.00012 -0.00055 0.00003 -0.00053 2.75797 R22 2.05416 0.00002 0.00027 -0.00015 0.00012 2.05428 R23 2.65368 0.00005 0.00009 0.00010 0.00019 2.65387 R24 2.65049 0.00004 0.00007 0.00005 0.00012 2.65062 R25 2.61829 -0.00003 0.00003 -0.00014 -0.00011 2.61818 R26 2.04629 0.00002 0.00013 -0.00007 0.00006 2.04636 R27 2.63532 0.00002 0.00020 -0.00015 0.00005 2.63537 R28 2.04765 0.00000 0.00001 -0.00001 0.00000 2.04765 R29 2.62719 -0.00003 0.00022 -0.00030 -0.00008 2.62711 R30 2.04735 -0.00000 0.00002 -0.00003 -0.00001 2.04735 R31 2.62476 0.00001 -0.00002 0.00001 -0.00001 2.62476 R32 2.04732 0.00001 0.00002 0.00001 0.00003 2.04735 R33 2.04873 0.00000 0.00007 -0.00006 0.00001 2.04874 A1 2.02030 0.00002 0.00036 -0.00023 0.00012 2.02043 A2 2.13144 -0.00001 -0.00018 0.00012 -0.00006 2.13138 A3 2.13144 -0.00001 -0.00018 0.00012 -0.00006 2.13138 A4 2.11463 -0.00005 -0.00053 0.00017 -0.00037 2.11426 A5 2.04618 0.00001 0.00027 -0.00022 0.00005 2.04623 A6 2.12238 0.00004 0.00027 0.00006 0.00032 2.12270 A7 2.23572 -0.00003 -0.00034 0.00033 -0.00002 2.23570 A8 2.02427 -0.00011 -0.00012 -0.00089 -0.00101 2.02326 A9 2.02320 0.00015 0.00046 0.00056 0.00102 2.02422 A10 2.15366 -0.00013 -0.00039 -0.00017 -0.00056 2.15310 A11 2.06875 0.00016 0.00019 0.00052 0.00071 2.06946 A12 2.06077 -0.00003 0.00020 -0.00035 -0.00015 2.06063 A13 2.10830 0.00002 -0.00006 0.00017 0.00011 2.10842 A14 2.09404 -0.00008 -0.00016 -0.00041 -0.00057 2.09347 A15 2.08084 0.00006 0.00022 0.00024 0.00046 2.08130 A16 2.10043 -0.00000 -0.00007 0.00003 -0.00003 2.10040 A17 2.08973 0.00001 -0.00001 0.00011 0.00011 2.08984 A18 2.09302 -0.00001 0.00007 -0.00015 -0.00007 2.09295 A19 2.08846 0.00000 0.00003 -0.00004 -0.00001 2.08845 A20 2.09622 0.00000 -0.00002 0.00004 0.00003 2.09625 A21 2.09850 -0.00000 -0.00001 -0.00000 -0.00001 2.09849 A22 2.09380 0.00002 0.00004 0.00005 0.00009 2.09389 A23 2.09729 -0.00002 0.00007 -0.00015 -0.00008 2.09721 A24 2.09209 -0.00000 -0.00011 0.00010 -0.00000 2.09209 A25 2.11461 -0.00001 -0.00014 0.00014 -0.00001 2.11460 A26 2.07697 -0.00002 0.00004 -0.00024 -0.00020 2.07677 A27 2.09161 0.00003 0.00010 0.00011 0.00021 2.09182 A28 2.11463 -0.00005 -0.00053 0.00017 -0.00037 2.11426 A29 2.04618 0.00001 0.00027 -0.00022 0.00005 2.04623 A30 2.12238 0.00004 0.00027 0.00006 0.00032 2.12270 A31 2.23572 -0.00003 -0.00034 0.00033 -0.00002 2.23570 A32 2.02427 -0.00011 -0.00012 -0.00089 -0.00101 2.02326 A33 2.02320 0.00015 0.00046 0.00056 0.00102 2.02422 A34 2.15366 -0.00013 -0.00039 -0.00017 -0.00056 2.15310 A35 2.06875 0.00016 0.00019 0.00052 0.00071 2.06946 A36 2.06077 -0.00003 0.00020 -0.00035 -0.00015 2.06063 A37 2.10830 0.00002 -0.00006 0.00017 0.00011 2.10842 A38 2.09404 -0.00008 -0.00016 -0.00041 -0.00057 2.09347 A39 2.08084 0.00006 0.00022 0.00024 0.00046 2.08130 A40 2.10043 -0.00000 -0.00007 0.00003 -0.00003 2.10040 A41 2.08973 0.00001 -0.00001 0.00011 0.00011 2.08984 A42 2.09302 -0.00001 0.00007 -0.00015 -0.00007 2.09295 A43 2.08846 0.00000 0.00003 -0.00004 -0.00001 2.08845 A44 2.09622 0.00000 -0.00002 0.00004 0.00003 2.09625 A45 2.09850 -0.00000 -0.00001 -0.00000 -0.00001 2.09849 A46 2.09380 0.00002 0.00004 0.00005 0.00009 2.09389 A47 2.09729 -0.00002 0.00007 -0.00015 -0.00008 2.09721 A48 2.09209 -0.00000 -0.00011 0.00010 -0.00000 2.09209 A49 2.11461 -0.00001 -0.00014 0.00014 -0.00001 2.11460 A50 2.07697 -0.00002 0.00004 -0.00024 -0.00020 2.07677 A51 2.09161 0.00003 0.00010 0.00011 0.00021 2.09182 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D45 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D49 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D50 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D55 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D56 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D57 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D60 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D69 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D70 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002877 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-6.712649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152648 0.000000 0.088131 2 6 0 -0.207467 0.000000 1.569730 3 6 0 0.914640 0.000000 2.305612 4 6 0 1.037762 0.000000 3.759864 5 6 0 -0.065824 0.000000 4.628393 6 6 0 0.112612 0.000000 6.002337 7 6 0 1.396860 0.000000 6.545992 8 6 0 2.501311 0.000000 5.701680 9 6 0 2.321800 0.000000 4.324368 10 1 0 3.184462 0.000000 3.667719 11 1 0 3.502671 0.000000 6.115275 12 1 0 1.531935 0.000000 7.620950 13 1 0 -0.751187 0.000000 6.656538 14 1 0 -1.070917 0.000000 4.225367 15 1 0 1.848213 0.000000 1.748678 16 1 0 -1.189320 0.000000 2.030107 17 6 0 -1.463160 -0.000000 -0.605193 18 6 0 -1.539399 -0.000000 -1.944908 19 6 0 -2.737256 -0.000000 -2.778661 20 6 0 -4.041218 -0.000000 -2.257192 21 6 0 -5.141870 -0.000000 -3.098693 22 6 0 -4.970566 -0.000000 -4.482713 23 6 0 -3.687144 -0.000000 -5.017038 24 6 0 -2.584112 -0.000000 -4.172922 25 1 0 -1.584107 -0.000000 -4.591685 26 1 0 -3.544647 -0.000000 -6.091040 27 1 0 -5.833968 -0.000000 -5.137170 28 1 0 -6.140324 -0.000000 -2.677721 29 1 0 -4.194734 -0.000000 -1.185242 30 1 0 -0.590293 -0.000000 -2.474938 31 1 0 -2.352784 -0.000000 0.014928 32 8 0 0.908553 0.000000 -0.524553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482613 0.000000 3 C 2.460960 1.341882 0.000000 4 C 3.859883 2.519381 1.459454 0.000000 5 C 4.541092 3.061941 2.521234 1.404366 0.000000 6 C 5.920151 4.444148 3.782726 2.425817 1.385482 7 C 6.641155 5.228485 4.267711 2.809175 2.411769 8 C 6.209301 4.940697 3.748440 2.431589 2.782467 9 C 4.905975 3.739682 2.460787 1.402647 2.406902 10 H 4.893848 3.988326 2.647154 2.148677 3.389285 11 H 7.048958 5.867461 4.605587 3.409360 3.865873 12 H 7.718884 6.296251 5.351062 3.892581 3.392378 13 H 6.595621 5.115784 4.658920 3.404565 2.140816 14 H 4.237917 2.792482 2.761865 2.159449 1.082886 15 H 2.600165 2.063454 1.087076 2.168340 3.457787 16 H 2.201354 1.084427 2.121921 2.819921 2.830783 17 C 1.482613 2.511385 3.758553 5.030739 5.416915 18 C 2.460960 3.758553 4.908078 6.259886 6.736446 19 C 3.859883 5.030739 6.259886 7.550038 7.874071 20 C 4.541092 5.416915 6.736446 7.874071 7.950788 21 C 5.920151 6.792828 8.117132 9.231883 9.245221 22 C 6.641155 7.701894 8.984264 10.200004 10.347403 23 C 6.209301 7.449408 8.648563 9.967886 10.302830 24 C 4.905975 6.215022 7.362926 8.720497 9.154503 25 H 4.893848 6.313332 7.335969 8.753431 9.344250 26 H 7.048958 8.356086 9.507313 10.864565 11.269803 27 H 7.718884 8.754429 10.046826 11.241792 11.341856 28 H 6.595621 7.296550 8.637485 9.641962 9.501519 29 H 4.237917 4.846459 6.188034 7.199520 7.130656 30 H 2.600165 4.062745 5.011835 6.443859 7.122667 31 H 2.201354 2.649490 3.990401 5.051767 5.149199 32 O 1.225369 2.373083 2.830172 4.286365 5.244260 6 7 8 9 10 6 C 0.000000 7 C 1.394580 0.000000 8 C 2.407545 1.390206 0.000000 9 C 2.774183 2.406477 1.388961 0.000000 10 H 3.858329 3.388212 2.145622 1.084147 0.000000 11 H 3.391940 2.149409 1.083413 2.145181 2.468154 12 H 2.152762 1.083411 2.150182 3.389888 4.284726 13 H 1.083572 2.150890 3.389764 3.857755 4.941900 14 H 2.135032 3.387510 3.865270 3.394161 4.291762 15 H 4.594118 4.818500 4.006590 2.618867 2.338435 16 H 4.180148 5.203993 5.205881 4.194234 4.670304 17 C 6.792828 7.701894 7.449408 6.215022 6.313332 18 C 8.117132 8.984264 8.648563 7.362926 7.335969 19 C 9.231883 10.200004 9.967886 8.720497 8.753431 20 C 9.245221 10.347403 10.302830 9.154503 9.344250 21 C 10.508964 11.652251 11.656105 10.526548 10.729032 22 C 11.652251 12.734852 12.631341 11.434302 11.529701 23 C 11.656105 12.631341 12.376910 11.107173 11.074475 24 C 10.526548 11.434302 11.107173 9.811825 9.734069 25 H 10.729032 11.529701 11.074475 9.734069 9.537137 26 H 12.634290 13.568827 13.252239 11.953908 11.853872 27 H 12.627368 13.739765 13.673242 12.491487 12.603894 28 H 10.697786 11.911593 12.037119 10.983479 11.279018 29 H 8.379411 9.541379 9.605556 8.533523 8.831974 30 H 8.506366 9.237206 8.741573 7.396678 7.209786 31 H 6.475125 7.530912 7.476723 6.357910 6.633550 32 O 6.575242 7.087387 6.426730 5.050674 4.770210 11 12 13 14 15 11 H 0.000000 12 H 2.480092 0.000000 13 H 4.288156 2.478455 0.000000 14 H 4.948683 4.278413 2.452105 0.000000 15 H 4.669518 5.880783 5.553735 3.828225 0.000000 16 H 6.221204 6.217938 4.647130 2.198451 3.050542 17 C 8.356086 8.754429 7.296550 4.846459 4.062745 18 C 9.507313 10.046826 8.637485 6.188034 5.011835 19 C 10.864565 11.241792 9.641962 7.199520 6.443859 20 C 11.269803 11.341856 9.501519 7.130656 7.122667 21 C 12.634290 12.627368 10.697786 8.379411 8.506366 22 C 13.568827 13.739765 11.911593 9.541379 9.237206 23 C 13.252239 13.673242 12.037119 9.605556 8.741573 24 C 11.953908 12.491487 10.983479 8.533523 7.396678 25 H 11.853872 12.603894 11.279018 8.831974 7.209786 26 H 14.094638 14.621571 13.050063 10.608845 9.515467 27 H 14.621571 14.731807 12.842359 10.504464 10.316531 28 H 13.050063 12.842359 10.778274 8.564551 9.132893 29 H 10.608845 10.504464 8.564551 6.247634 6.717521 30 H 9.515467 10.316531 9.132893 6.717521 4.877012 31 H 8.455802 8.540645 6.831991 4.401248 4.544696 32 O 7.128588 8.169322 7.370401 5.145877 2.459785 16 17 18 19 20 16 H 0.000000 17 C 2.649490 0.000000 18 C 3.990401 1.341882 0.000000 19 C 5.051767 2.519381 1.459454 0.000000 20 C 5.149199 3.061941 2.521234 1.404366 0.000000 21 C 6.475125 4.444148 3.782726 2.425817 1.385482 22 C 7.530912 5.228485 4.267711 2.809175 2.411769 23 C 7.476723 4.940697 3.748440 2.431589 2.782467 24 C 6.357910 3.739682 2.460787 1.402647 2.406902 25 H 6.633550 3.988326 2.647154 2.148677 3.389285 26 H 8.455802 5.867461 4.605587 3.409360 3.865873 27 H 8.540645 6.296251 5.351062 3.892581 3.392378 28 H 6.831991 5.115784 4.658920 3.404565 2.140816 29 H 4.401248 2.792482 2.761865 2.159449 1.082886 30 H 4.544696 2.063454 1.087076 2.168340 3.457787 31 H 2.326929 1.084427 2.121921 2.819921 2.830783 32 O 3.305656 2.373083 2.830172 4.286365 5.244260 21 22 23 24 25 21 C 0.000000 22 C 1.394580 0.000000 23 C 2.407545 1.390206 0.000000 24 C 2.774183 2.406477 1.388961 0.000000 25 H 3.858329 3.388212 2.145622 1.084147 0.000000 26 H 3.391940 2.149409 1.083413 2.145181 2.468154 27 H 2.152762 1.083411 2.150182 3.389888 4.284726 28 H 1.083572 2.150890 3.389764 3.857755 4.941900 29 H 2.135032 3.387510 3.865270 3.394161 4.291762 30 H 4.594118 4.818500 4.006590 2.618867 2.338435 31 H 4.180148 5.203993 5.205881 4.194234 4.670304 32 O 6.575242 7.087387 6.426730 5.050674 4.770210 26 27 28 29 30 26 H 0.000000 27 H 2.480092 0.000000 28 H 4.288156 2.478455 0.000000 29 H 4.948683 4.278413 2.452105 0.000000 30 H 4.669518 5.880783 5.553735 3.828225 0.000000 31 H 6.221204 6.217938 4.647130 2.198451 3.050542 32 O 7.128588 8.169322 7.370401 5.145877 2.459785 31 32 31 H 0.000000 32 O 3.305656 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.938868 2 6 0 0.000000 1.255693 0.150593 3 6 0 0.000000 2.454039 0.754426 4 6 0 0.000000 3.775019 0.133927 5 6 0 0.000000 3.975394 -1.256071 6 6 0 0.000000 5.254482 -1.788513 7 6 0 0.000000 6.367426 -0.948150 8 6 0 0.000000 6.188455 0.430489 9 6 0 0.000000 4.905913 0.963684 10 1 0 0.000000 4.768569 2.039096 11 1 0 0.000000 7.047319 1.090895 12 1 0 0.000000 7.365904 -1.368650 13 1 0 0.000000 5.389137 -2.863686 14 1 0 0.000000 3.123817 -1.924995 15 1 0 0.000000 2.438506 1.841390 16 1 0 0.000000 1.163464 -0.929905 17 6 0 -0.000000 -1.255693 0.150593 18 6 0 -0.000000 -2.454039 0.754426 19 6 0 -0.000000 -3.775019 0.133927 20 6 0 -0.000000 -3.975394 -1.256071 21 6 0 -0.000000 -5.254482 -1.788513 22 6 0 -0.000000 -6.367426 -0.948150 23 6 0 -0.000000 -6.188455 0.430489 24 6 0 -0.000000 -4.905913 0.963684 25 1 0 -0.000000 -4.768569 2.039096 26 1 0 -0.000000 -7.047319 1.090895 27 1 0 -0.000000 -7.365904 -1.368650 28 1 0 -0.000000 -5.389137 -2.863686 29 1 0 -0.000000 -3.123817 -1.924995 30 1 0 -0.000000 -2.438506 1.841390 31 1 0 -0.000000 -1.163464 -0.929905 32 8 0 -0.000000 0.000000 2.164237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6295413 0.1152686 0.1076535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1049.9859304377 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.64D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 8.52D-07 NBFU= 211 75 83 196 Initial guess from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) 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) = -731.652454990 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004940 -0.000000000 -0.000002852 2 6 -0.000027673 -0.000000000 -0.000005101 3 6 0.000040672 0.000000000 0.000020309 4 6 0.000047807 0.000000000 0.000011305 5 6 -0.000028968 0.000000000 0.000034317 6 6 -0.000015344 -0.000000000 -0.000021179 7 6 0.000011511 -0.000000000 -0.000006579 8 6 -0.000007441 0.000000000 0.000006154 9 6 -0.000015775 -0.000000000 -0.000012722 10 1 -0.000001326 -0.000000000 -0.000002080 11 1 0.000000211 0.000000000 0.000000569 12 1 0.000000101 -0.000000000 -0.000000325 13 1 0.000000871 0.000000000 0.000003888 14 1 0.000010770 0.000000000 -0.000001012 15 1 -0.000015859 -0.000000000 -0.000009356 16 1 0.000001820 -0.000000000 -0.000014314 17 6 -0.000009419 0.000000000 0.000026516 18 6 0.000002748 -0.000000000 -0.000045378 19 6 0.000014113 -0.000000000 -0.000047055 20 6 -0.000044203 -0.000000000 0.000007929 21 6 0.000010670 0.000000000 0.000023878 22 6 0.000011453 -0.000000000 -0.000006679 23 6 -0.000009050 0.000000000 0.000003367 24 6 0.000003130 0.000000000 0.000020022 25 1 0.000001138 0.000000000 0.000002189 26 1 -0.000000387 -0.000000000 -0.000000467 27 1 0.000000332 0.000000000 0.000000075 28 1 -0.000002932 -0.000000000 -0.000002699 29 1 0.000006261 -0.000000000 -0.000008821 30 1 0.000000173 0.000000000 0.000018412 31 1 0.000013306 0.000000000 0.000005581 32 8 -0.000003650 0.000000000 0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047807 RMS 0.000013967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035540 RMS 0.000007861 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.36D-07 DEPred=-6.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.90D-03 DXMaxT set to 6.31D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01277 0.01277 0.01764 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01831 0.01831 0.03293 0.03293 0.12197 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16026 0.16060 0.16319 0.18961 0.21700 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22007 Eigenvalues --- 0.22200 0.23423 0.23463 0.24551 0.25000 Eigenvalues --- 0.25000 0.26353 0.28519 0.28519 0.29259 Eigenvalues --- 0.32763 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34860 0.34992 0.35764 Eigenvalues --- 0.38221 0.38305 0.38522 0.40155 0.41364 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41972 Eigenvalues --- 0.43028 0.49350 0.64754 0.65589 0.76747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.77809232D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13075 -0.14019 0.00944 Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.24D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80173 0.00000 -0.00000 0.00002 0.00001 2.80175 R2 2.80173 0.00000 -0.00000 0.00002 0.00001 2.80175 R3 2.31561 -0.00000 0.00001 -0.00001 -0.00000 2.31561 R4 2.53579 0.00004 0.00002 0.00004 0.00006 2.53585 R5 2.04927 -0.00001 0.00000 -0.00002 -0.00002 2.04925 R6 2.75797 0.00001 -0.00004 0.00005 0.00001 2.75797 R7 2.05428 -0.00001 0.00000 -0.00002 -0.00002 2.05426 R8 2.65387 0.00003 0.00002 0.00006 0.00008 2.65395 R9 2.65062 -0.00002 0.00001 -0.00007 -0.00006 2.65056 R10 2.61818 -0.00002 -0.00002 -0.00004 -0.00005 2.61813 R11 2.04636 -0.00001 0.00000 -0.00003 -0.00002 2.04633 R12 2.63537 0.00001 -0.00000 0.00003 0.00003 2.63540 R13 2.04765 0.00000 -0.00000 0.00001 0.00001 2.04766 R14 2.62711 -0.00000 -0.00002 0.00001 -0.00001 2.62710 R15 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R16 2.62476 0.00000 -0.00000 0.00000 0.00000 2.62476 R17 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04736 R18 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R19 2.53579 0.00004 0.00002 0.00004 0.00006 2.53585 R20 2.04927 -0.00001 0.00000 -0.00002 -0.00002 2.04925 R21 2.75797 0.00001 -0.00004 0.00005 0.00001 2.75797 R22 2.05428 -0.00001 0.00000 -0.00002 -0.00002 2.05426 R23 2.65387 0.00003 0.00002 0.00006 0.00008 2.65395 R24 2.65062 -0.00002 0.00001 -0.00007 -0.00006 2.65056 R25 2.61818 -0.00002 -0.00002 -0.00004 -0.00005 2.61813 R26 2.04636 -0.00001 0.00000 -0.00003 -0.00002 2.04633 R27 2.63537 0.00001 -0.00000 0.00003 0.00003 2.63540 R28 2.04765 0.00000 -0.00000 0.00001 0.00001 2.04766 R29 2.62711 -0.00000 -0.00002 0.00001 -0.00001 2.62710 R30 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R31 2.62476 0.00000 -0.00000 0.00000 0.00000 2.62476 R32 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04736 R33 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 A1 2.02043 -0.00000 0.00000 -0.00002 -0.00002 2.02041 A2 2.13138 0.00000 -0.00000 0.00001 0.00001 2.13139 A3 2.13138 0.00000 -0.00000 0.00001 0.00001 2.13139 A4 2.11426 -0.00000 -0.00002 0.00000 -0.00002 2.11424 A5 2.04623 -0.00001 -0.00001 -0.00007 -0.00008 2.04615 A6 2.12270 0.00001 0.00003 0.00007 0.00010 2.12280 A7 2.23570 0.00001 0.00001 0.00001 0.00003 2.23573 A8 2.02326 -0.00002 -0.00013 -0.00003 -0.00016 2.02310 A9 2.02422 0.00001 0.00011 0.00002 0.00013 2.02436 A10 2.15310 -0.00001 -0.00006 -0.00001 -0.00006 2.15304 A11 2.06946 0.00000 0.00008 -0.00005 0.00004 2.06949 A12 2.06063 0.00001 -0.00003 0.00005 0.00003 2.06065 A13 2.10842 -0.00000 0.00002 -0.00002 0.00000 2.10842 A14 2.09347 -0.00000 -0.00007 0.00001 -0.00005 2.09342 A15 2.08130 0.00001 0.00005 0.00000 0.00005 2.08135 A16 2.10040 -0.00001 -0.00000 -0.00003 -0.00004 2.10036 A17 2.08984 0.00001 0.00001 0.00003 0.00004 2.08988 A18 2.09295 -0.00000 -0.00001 0.00000 -0.00001 2.09294 A19 2.08845 0.00001 -0.00000 0.00003 0.00003 2.08847 A20 2.09625 -0.00000 0.00000 -0.00002 -0.00001 2.09624 A21 2.09849 -0.00000 -0.00000 -0.00001 -0.00001 2.09847 A22 2.09389 0.00000 0.00001 0.00000 0.00001 2.09390 A23 2.09721 -0.00000 -0.00001 0.00001 -0.00001 2.09720 A24 2.09209 -0.00000 0.00000 -0.00001 -0.00000 2.09209 A25 2.11460 -0.00001 0.00001 -0.00003 -0.00003 2.11457 A26 2.07677 -0.00000 -0.00003 0.00002 -0.00001 2.07676 A27 2.09182 0.00001 0.00002 0.00002 0.00004 2.09186 A28 2.11426 -0.00000 -0.00002 0.00000 -0.00002 2.11424 A29 2.04623 -0.00001 -0.00001 -0.00007 -0.00008 2.04615 A30 2.12270 0.00001 0.00003 0.00007 0.00010 2.12280 A31 2.23570 0.00001 0.00001 0.00001 0.00003 2.23573 A32 2.02326 -0.00002 -0.00013 -0.00003 -0.00016 2.02310 A33 2.02422 0.00001 0.00011 0.00002 0.00013 2.02436 A34 2.15310 -0.00001 -0.00006 -0.00001 -0.00006 2.15304 A35 2.06946 0.00000 0.00008 -0.00005 0.00004 2.06949 A36 2.06063 0.00001 -0.00003 0.00005 0.00003 2.06065 A37 2.10842 -0.00000 0.00002 -0.00002 0.00000 2.10842 A38 2.09347 -0.00000 -0.00007 0.00001 -0.00005 2.09342 A39 2.08130 0.00001 0.00005 0.00000 0.00005 2.08135 A40 2.10040 -0.00001 -0.00000 -0.00003 -0.00004 2.10036 A41 2.08984 0.00001 0.00001 0.00003 0.00004 2.08988 A42 2.09295 -0.00000 -0.00001 0.00000 -0.00001 2.09294 A43 2.08845 0.00001 -0.00000 0.00003 0.00003 2.08847 A44 2.09625 -0.00000 0.00000 -0.00002 -0.00001 2.09624 A45 2.09849 -0.00000 -0.00000 -0.00001 -0.00001 2.09847 A46 2.09389 0.00000 0.00001 0.00000 0.00001 2.09390 A47 2.09721 -0.00000 -0.00001 0.00001 -0.00001 2.09720 A48 2.09209 -0.00000 0.00000 -0.00001 -0.00000 2.09209 A49 2.11460 -0.00001 0.00001 -0.00003 -0.00003 2.11457 A50 2.07677 -0.00000 -0.00003 0.00002 -0.00001 2.07676 A51 2.09182 0.00001 0.00002 0.00002 0.00004 2.09186 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D54 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D55 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D56 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D65 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D69 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D70 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D71 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D72 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-1.727657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4826 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4826 -DE/DX = 0.0 ! ! R3 R(1,32) 1.2254 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3419 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4595 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4044 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4026 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3855 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.389 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0841 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3419 -DE/DX = 0.0 ! ! R20 R(17,31) 1.0844 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4595 -DE/DX = 0.0 ! ! R22 R(18,30) 1.0871 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4044 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4026 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3855 -DE/DX = 0.0 ! ! R26 R(20,29) 1.0829 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3946 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0836 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3902 -DE/DX = 0.0 ! ! R30 R(22,27) 1.0834 -DE/DX = 0.0 ! ! R31 R(23,24) 1.389 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0834 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,17) 115.762 -DE/DX = 0.0 ! ! A2 A(2,1,32) 122.119 -DE/DX = 0.0 ! ! A3 A(17,1,32) 122.119 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.138 -DE/DX = 0.0 ! ! A5 A(1,2,16) 117.2402 -DE/DX = 0.0 ! ! A6 A(3,2,16) 121.6218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.0963 -DE/DX = 0.0 ! ! A8 A(2,3,15) 115.9243 -DE/DX = 0.0 ! ! A9 A(4,3,15) 115.9794 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3636 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.5712 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.0652 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8033 -DE/DX = 0.0 ! ! A14 A(4,5,14) 119.9471 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.2496 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.3439 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.7389 -DE/DX = 0.0 ! ! A18 A(7,6,13) 119.9172 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.6592 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.1062 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.2346 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.9709 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.1612 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8679 -DE/DX = 0.0 ! ! A25 A(4,9,8) 121.1575 -DE/DX = 0.0 ! ! A26 A(4,9,10) 118.9902 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8523 -DE/DX = 0.0 ! ! A28 A(1,17,18) 121.138 -DE/DX = 0.0 ! ! A29 A(1,17,31) 117.2402 -DE/DX = 0.0 ! ! A30 A(18,17,31) 121.6218 -DE/DX = 0.0 ! ! A31 A(17,18,19) 128.0963 -DE/DX = 0.0 ! ! A32 A(17,18,30) 115.9243 -DE/DX = 0.0 ! ! A33 A(19,18,30) 115.9794 -DE/DX = 0.0 ! ! A34 A(18,19,20) 123.3636 -DE/DX = 0.0 ! ! A35 A(18,19,24) 118.5712 -DE/DX = 0.0 ! ! A36 A(20,19,24) 118.0652 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.8033 -DE/DX = 0.0 ! ! A38 A(19,20,29) 119.9471 -DE/DX = 0.0 ! ! A39 A(21,20,29) 119.2496 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.3439 -DE/DX = 0.0 ! ! A41 A(20,21,28) 119.7389 -DE/DX = 0.0 ! ! A42 A(22,21,28) 119.9172 -DE/DX = 0.0 ! ! A43 A(21,22,23) 119.6592 -DE/DX = 0.0 ! ! A44 A(21,22,27) 120.1062 -DE/DX = 0.0 ! ! A45 A(23,22,27) 120.2346 -DE/DX = 0.0 ! ! A46 A(22,23,24) 119.9709 -DE/DX = 0.0 ! ! A47 A(22,23,26) 120.1612 -DE/DX = 0.0 ! ! A48 A(24,23,26) 119.8679 -DE/DX = 0.0 ! ! A49 A(19,24,23) 121.1575 -DE/DX = 0.0 ! ! A50 A(19,24,25) 118.9902 -DE/DX = 0.0 ! ! A51 A(23,24,25) 119.8523 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,31) 0.0 -DE/DX = 0.0 ! ! D7 D(32,1,17,18) 0.0 -DE/DX = 0.0 ! ! D8 D(32,1,17,31) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) -180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) -180.0 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(1,17,18,19) 180.0 -DE/DX = 0.0 ! ! D42 D(1,17,18,30) 0.0 -DE/DX = 0.0 ! ! D43 D(31,17,18,19) 0.0 -DE/DX = 0.0 ! ! D44 D(31,17,18,30) 180.0 -DE/DX = 0.0 ! ! D45 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D46 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D47 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D48 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D49 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D50 D(18,19,20,29) 0.0 -DE/DX = 0.0 ! ! D51 D(24,19,20,21) 0.0 -DE/DX = 0.0 ! ! D52 D(24,19,20,29) 180.0 -DE/DX = 0.0 ! ! D53 D(18,19,24,23) 180.0 -DE/DX = 0.0 ! ! D54 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D55 D(20,19,24,23) 0.0 -DE/DX = 0.0 ! ! D56 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D58 D(19,20,21,28) 180.0 -DE/DX = 0.0 ! ! D59 D(29,20,21,22) 180.0 -DE/DX = 0.0 ! ! D60 D(29,20,21,28) 0.0 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(20,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(28,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(28,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,26) 180.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 180.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,26) 0.0 -DE/DX = 0.0 ! ! D69 D(22,23,24,19) 0.0 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 180.0 -DE/DX = 0.0 ! ! D71 D(26,23,24,19) 180.0 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152648 0.000000 0.088131 2 6 0 -0.207467 0.000000 1.569730 3 6 0 0.914640 0.000000 2.305612 4 6 0 1.037762 0.000000 3.759864 5 6 0 -0.065824 0.000000 4.628393 6 6 0 0.112612 0.000000 6.002337 7 6 0 1.396860 0.000000 6.545992 8 6 0 2.501311 0.000000 5.701680 9 6 0 2.321800 0.000000 4.324368 10 1 0 3.184462 0.000000 3.667719 11 1 0 3.502671 0.000000 6.115275 12 1 0 1.531935 0.000000 7.620950 13 1 0 -0.751187 0.000000 6.656538 14 1 0 -1.070917 0.000000 4.225367 15 1 0 1.848213 0.000000 1.748678 16 1 0 -1.189320 0.000000 2.030107 17 6 0 -1.463160 -0.000000 -0.605193 18 6 0 -1.539399 -0.000000 -1.944908 19 6 0 -2.737256 -0.000000 -2.778661 20 6 0 -4.041218 -0.000000 -2.257192 21 6 0 -5.141870 -0.000000 -3.098693 22 6 0 -4.970566 -0.000000 -4.482713 23 6 0 -3.687144 -0.000000 -5.017038 24 6 0 -2.584112 -0.000000 -4.172922 25 1 0 -1.584107 -0.000000 -4.591685 26 1 0 -3.544647 -0.000000 -6.091040 27 1 0 -5.833968 -0.000000 -5.137170 28 1 0 -6.140324 -0.000000 -2.677721 29 1 0 -4.194734 -0.000000 -1.185242 30 1 0 -0.590293 -0.000000 -2.474938 31 1 0 -2.352784 -0.000000 0.014928 32 8 0 0.908553 0.000000 -0.524553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482613 0.000000 3 C 2.460960 1.341882 0.000000 4 C 3.859883 2.519381 1.459454 0.000000 5 C 4.541092 3.061941 2.521234 1.404366 0.000000 6 C 5.920151 4.444148 3.782726 2.425817 1.385482 7 C 6.641155 5.228485 4.267711 2.809175 2.411769 8 C 6.209301 4.940697 3.748440 2.431589 2.782467 9 C 4.905975 3.739682 2.460787 1.402647 2.406902 10 H 4.893848 3.988326 2.647154 2.148677 3.389285 11 H 7.048958 5.867461 4.605587 3.409360 3.865873 12 H 7.718884 6.296251 5.351062 3.892581 3.392378 13 H 6.595621 5.115784 4.658920 3.404565 2.140816 14 H 4.237917 2.792482 2.761865 2.159449 1.082886 15 H 2.600165 2.063454 1.087076 2.168340 3.457787 16 H 2.201354 1.084427 2.121921 2.819921 2.830783 17 C 1.482613 2.511385 3.758553 5.030739 5.416915 18 C 2.460960 3.758553 4.908078 6.259886 6.736446 19 C 3.859883 5.030739 6.259886 7.550038 7.874071 20 C 4.541092 5.416915 6.736446 7.874071 7.950788 21 C 5.920151 6.792828 8.117132 9.231883 9.245221 22 C 6.641155 7.701894 8.984264 10.200004 10.347403 23 C 6.209301 7.449408 8.648563 9.967886 10.302830 24 C 4.905975 6.215022 7.362926 8.720497 9.154503 25 H 4.893848 6.313332 7.335969 8.753431 9.344250 26 H 7.048958 8.356086 9.507313 10.864565 11.269803 27 H 7.718884 8.754429 10.046826 11.241792 11.341856 28 H 6.595621 7.296550 8.637485 9.641962 9.501519 29 H 4.237917 4.846459 6.188034 7.199520 7.130656 30 H 2.600165 4.062745 5.011835 6.443859 7.122667 31 H 2.201354 2.649490 3.990401 5.051767 5.149199 32 O 1.225369 2.373083 2.830172 4.286365 5.244260 6 7 8 9 10 6 C 0.000000 7 C 1.394580 0.000000 8 C 2.407545 1.390206 0.000000 9 C 2.774183 2.406477 1.388961 0.000000 10 H 3.858329 3.388212 2.145622 1.084147 0.000000 11 H 3.391940 2.149409 1.083413 2.145181 2.468154 12 H 2.152762 1.083411 2.150182 3.389888 4.284726 13 H 1.083572 2.150890 3.389764 3.857755 4.941900 14 H 2.135032 3.387510 3.865270 3.394161 4.291762 15 H 4.594118 4.818500 4.006590 2.618867 2.338435 16 H 4.180148 5.203993 5.205881 4.194234 4.670304 17 C 6.792828 7.701894 7.449408 6.215022 6.313332 18 C 8.117132 8.984264 8.648563 7.362926 7.335969 19 C 9.231883 10.200004 9.967886 8.720497 8.753431 20 C 9.245221 10.347403 10.302830 9.154503 9.344250 21 C 10.508964 11.652251 11.656105 10.526548 10.729032 22 C 11.652251 12.734852 12.631341 11.434302 11.529701 23 C 11.656105 12.631341 12.376910 11.107173 11.074475 24 C 10.526548 11.434302 11.107173 9.811825 9.734069 25 H 10.729032 11.529701 11.074475 9.734069 9.537137 26 H 12.634290 13.568827 13.252239 11.953908 11.853872 27 H 12.627368 13.739765 13.673242 12.491487 12.603894 28 H 10.697786 11.911593 12.037119 10.983479 11.279018 29 H 8.379411 9.541379 9.605556 8.533523 8.831974 30 H 8.506366 9.237206 8.741573 7.396678 7.209786 31 H 6.475125 7.530912 7.476723 6.357910 6.633550 32 O 6.575242 7.087387 6.426730 5.050674 4.770210 11 12 13 14 15 11 H 0.000000 12 H 2.480092 0.000000 13 H 4.288156 2.478455 0.000000 14 H 4.948683 4.278413 2.452105 0.000000 15 H 4.669518 5.880783 5.553735 3.828225 0.000000 16 H 6.221204 6.217938 4.647130 2.198451 3.050542 17 C 8.356086 8.754429 7.296550 4.846459 4.062745 18 C 9.507313 10.046826 8.637485 6.188034 5.011835 19 C 10.864565 11.241792 9.641962 7.199520 6.443859 20 C 11.269803 11.341856 9.501519 7.130656 7.122667 21 C 12.634290 12.627368 10.697786 8.379411 8.506366 22 C 13.568827 13.739765 11.911593 9.541379 9.237206 23 C 13.252239 13.673242 12.037119 9.605556 8.741573 24 C 11.953908 12.491487 10.983479 8.533523 7.396678 25 H 11.853872 12.603894 11.279018 8.831974 7.209786 26 H 14.094638 14.621571 13.050063 10.608845 9.515467 27 H 14.621571 14.731807 12.842359 10.504464 10.316531 28 H 13.050063 12.842359 10.778274 8.564551 9.132893 29 H 10.608845 10.504464 8.564551 6.247634 6.717521 30 H 9.515467 10.316531 9.132893 6.717521 4.877012 31 H 8.455802 8.540645 6.831991 4.401248 4.544696 32 O 7.128588 8.169322 7.370401 5.145877 2.459785 16 17 18 19 20 16 H 0.000000 17 C 2.649490 0.000000 18 C 3.990401 1.341882 0.000000 19 C 5.051767 2.519381 1.459454 0.000000 20 C 5.149199 3.061941 2.521234 1.404366 0.000000 21 C 6.475125 4.444148 3.782726 2.425817 1.385482 22 C 7.530912 5.228485 4.267711 2.809175 2.411769 23 C 7.476723 4.940697 3.748440 2.431589 2.782467 24 C 6.357910 3.739682 2.460787 1.402647 2.406902 25 H 6.633550 3.988326 2.647154 2.148677 3.389285 26 H 8.455802 5.867461 4.605587 3.409360 3.865873 27 H 8.540645 6.296251 5.351062 3.892581 3.392378 28 H 6.831991 5.115784 4.658920 3.404565 2.140816 29 H 4.401248 2.792482 2.761865 2.159449 1.082886 30 H 4.544696 2.063454 1.087076 2.168340 3.457787 31 H 2.326929 1.084427 2.121921 2.819921 2.830783 32 O 3.305656 2.373083 2.830172 4.286365 5.244260 21 22 23 24 25 21 C 0.000000 22 C 1.394580 0.000000 23 C 2.407545 1.390206 0.000000 24 C 2.774183 2.406477 1.388961 0.000000 25 H 3.858329 3.388212 2.145622 1.084147 0.000000 26 H 3.391940 2.149409 1.083413 2.145181 2.468154 27 H 2.152762 1.083411 2.150182 3.389888 4.284726 28 H 1.083572 2.150890 3.389764 3.857755 4.941900 29 H 2.135032 3.387510 3.865270 3.394161 4.291762 30 H 4.594118 4.818500 4.006590 2.618867 2.338435 31 H 4.180148 5.203993 5.205881 4.194234 4.670304 32 O 6.575242 7.087387 6.426730 5.050674 4.770210 26 27 28 29 30 26 H 0.000000 27 H 2.480092 0.000000 28 H 4.288156 2.478455 0.000000 29 H 4.948683 4.278413 2.452105 0.000000 30 H 4.669518 5.880783 5.553735 3.828225 0.000000 31 H 6.221204 6.217938 4.647130 2.198451 3.050542 32 O 7.128588 8.169322 7.370401 5.145877 2.459785 31 32 31 H 0.000000 32 O 3.305656 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.938868 2 6 0 0.000000 1.255693 0.150593 3 6 0 0.000000 2.454039 0.754426 4 6 0 0.000000 3.775019 0.133927 5 6 0 0.000000 3.975394 -1.256071 6 6 0 0.000000 5.254482 -1.788513 7 6 0 0.000000 6.367426 -0.948150 8 6 0 0.000000 6.188455 0.430489 9 6 0 0.000000 4.905913 0.963684 10 1 0 0.000000 4.768569 2.039096 11 1 0 0.000000 7.047319 1.090895 12 1 0 0.000000 7.365904 -1.368650 13 1 0 0.000000 5.389137 -2.863686 14 1 0 0.000000 3.123817 -1.924995 15 1 0 0.000000 2.438506 1.841390 16 1 0 0.000000 1.163464 -0.929905 17 6 0 -0.000000 -1.255693 0.150593 18 6 0 -0.000000 -2.454039 0.754426 19 6 0 -0.000000 -3.775019 0.133927 20 6 0 -0.000000 -3.975394 -1.256071 21 6 0 -0.000000 -5.254482 -1.788513 22 6 0 -0.000000 -6.367426 -0.948150 23 6 0 -0.000000 -6.188455 0.430489 24 6 0 -0.000000 -4.905913 0.963684 25 1 0 -0.000000 -4.768569 2.039096 26 1 0 -0.000000 -7.047319 1.090895 27 1 0 -0.000000 -7.365904 -1.368650 28 1 0 -0.000000 -5.389137 -2.863686 29 1 0 -0.000000 -3.123817 -1.924995 30 1 0 -0.000000 -2.438506 1.841390 31 1 0 -0.000000 -1.163464 -0.929905 32 8 0 0.000000 0.000000 2.164237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6295413 0.1152686 0.1076535 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.09541 -10.25185 -10.19723 -10.19723 -10.19402 Alpha occ. eigenvalues -- -10.19401 -10.18816 -10.18816 -10.18804 -10.18804 Alpha occ. eigenvalues -- -10.18742 -10.18742 -10.18678 -10.18678 -10.18578 Alpha occ. eigenvalues -- -10.18578 -10.17826 -10.17825 -1.02845 -0.87735 Alpha occ. eigenvalues -- -0.87731 -0.81434 -0.80830 -0.76441 -0.76351 Alpha occ. eigenvalues -- -0.75997 -0.74316 -0.67501 -0.63861 -0.62394 Alpha occ. eigenvalues -- -0.62088 -0.60069 -0.56702 -0.53470 -0.52919 Alpha occ. eigenvalues -- -0.52771 -0.49922 -0.47902 -0.47351 -0.46592 Alpha occ. eigenvalues -- -0.46220 -0.44347 -0.43820 -0.43650 -0.42937 Alpha occ. eigenvalues -- -0.41919 -0.40691 -0.39258 -0.38898 -0.38632 Alpha occ. eigenvalues -- -0.38234 -0.36718 -0.36152 -0.35409 -0.35409 Alpha occ. eigenvalues -- -0.31787 -0.30937 -0.27097 -0.27096 -0.25313 Alpha occ. eigenvalues -- -0.24533 -0.23965 Alpha virt. eigenvalues -- -0.09834 -0.05226 -0.02657 -0.02575 -0.00398 Alpha virt. eigenvalues -- -0.00155 0.00109 0.00812 0.01914 0.02048 Alpha virt. eigenvalues -- 0.03008 0.03452 0.03668 0.04228 0.04474 Alpha virt. eigenvalues -- 0.04712 0.05274 0.05575 0.05599 0.06357 Alpha virt. eigenvalues -- 0.06744 0.07187 0.07497 0.07872 0.08415 Alpha virt. eigenvalues -- 0.08825 0.09000 0.09653 0.10105 0.10699 Alpha virt. eigenvalues -- 0.11264 0.11988 0.12532 0.12594 0.13148 Alpha virt. eigenvalues -- 0.13166 0.13587 0.13705 0.14360 0.14702 Alpha virt. eigenvalues -- 0.14725 0.14932 0.15218 0.15245 0.15553 Alpha virt. eigenvalues -- 0.15617 0.16534 0.17070 0.17351 0.17429 Alpha virt. eigenvalues -- 0.17469 0.17735 0.18771 0.18912 0.19010 Alpha virt. eigenvalues -- 0.19509 0.19564 0.19922 0.19930 0.20079 Alpha virt. eigenvalues -- 0.20479 0.21035 0.21296 0.22216 0.22233 Alpha virt. eigenvalues -- 0.22660 0.22987 0.23313 0.23527 0.23712 Alpha virt. eigenvalues -- 0.23844 0.23978 0.24228 0.24557 0.25331 Alpha virt. eigenvalues -- 0.25375 0.26488 0.26848 0.27249 0.28460 Alpha virt. eigenvalues -- 0.28921 0.29766 0.30427 0.30468 0.30706 Alpha virt. eigenvalues -- 0.30780 0.31399 0.31600 0.31779 0.32381 Alpha virt. eigenvalues -- 0.32499 0.34709 0.34897 0.35240 0.35278 Alpha virt. eigenvalues -- 0.35892 0.37414 0.38982 0.41063 0.41690 Alpha virt. eigenvalues -- 0.42202 0.43727 0.44479 0.44547 0.45859 Alpha virt. eigenvalues -- 0.46218 0.46691 0.48381 0.48881 0.49480 Alpha virt. eigenvalues -- 0.49860 0.50558 0.50662 0.50747 0.50803 Alpha virt. eigenvalues -- 0.51535 0.51681 0.52069 0.52336 0.52542 Alpha virt. eigenvalues -- 0.52823 0.52935 0.53479 0.53845 0.54585 Alpha virt. eigenvalues -- 0.55059 0.55084 0.55986 0.56152 0.56758 Alpha virt. eigenvalues -- 0.56841 0.57577 0.58426 0.58933 0.59796 Alpha virt. eigenvalues -- 0.59830 0.60246 0.60625 0.61523 0.62901 Alpha virt. eigenvalues -- 0.62919 0.63025 0.63439 0.63514 0.63962 Alpha virt. eigenvalues -- 0.64591 0.64808 0.65842 0.66820 0.67063 Alpha virt. eigenvalues -- 0.67787 0.68229 0.68366 0.68969 0.69292 Alpha virt. eigenvalues -- 0.70298 0.70430 0.70858 0.71914 0.72560 Alpha virt. eigenvalues -- 0.73394 0.74226 0.74686 0.75228 0.75472 Alpha virt. eigenvalues -- 0.75856 0.76115 0.76127 0.77389 0.77874 Alpha virt. eigenvalues -- 0.78318 0.79062 0.79320 0.79761 0.80083 Alpha virt. eigenvalues -- 0.80864 0.80883 0.81684 0.82312 0.82597 Alpha virt. eigenvalues -- 0.82689 0.82786 0.83923 0.83928 0.84003 Alpha virt. eigenvalues -- 0.84201 0.84491 0.85911 0.86453 0.87538 Alpha virt. eigenvalues -- 0.87552 0.89044 0.89295 0.91343 0.92098 Alpha virt. eigenvalues -- 0.93304 0.93530 0.95584 0.96937 0.99155 Alpha virt. eigenvalues -- 1.00506 1.00565 1.02652 1.03896 1.05672 Alpha virt. eigenvalues -- 1.06821 1.06908 1.07696 1.09799 1.10627 Alpha virt. eigenvalues -- 1.11048 1.13030 1.13218 1.13496 1.14285 Alpha virt. eigenvalues -- 1.15284 1.16954 1.16986 1.17730 1.18016 Alpha virt. eigenvalues -- 1.20134 1.20979 1.21507 1.21854 1.22388 Alpha virt. eigenvalues -- 1.22570 1.23520 1.24182 1.25403 1.26796 Alpha virt. eigenvalues -- 1.28016 1.28433 1.28709 1.31213 1.31686 Alpha virt. eigenvalues -- 1.32170 1.32348 1.32480 1.32831 1.33993 Alpha virt. eigenvalues -- 1.34332 1.34672 1.35015 1.36179 1.36568 Alpha virt. eigenvalues -- 1.38242 1.38802 1.40904 1.41813 1.44209 Alpha virt. eigenvalues -- 1.46982 1.47462 1.47754 1.48279 1.49395 Alpha virt. eigenvalues -- 1.51258 1.53662 1.55470 1.56259 1.56313 Alpha virt. eigenvalues -- 1.58143 1.59360 1.59632 1.59684 1.61022 Alpha virt. eigenvalues -- 1.61604 1.63920 1.65687 1.66364 1.66515 Alpha virt. eigenvalues -- 1.67186 1.69850 1.71178 1.71785 1.74252 Alpha virt. eigenvalues -- 1.74646 1.74745 1.77165 1.77297 1.78426 Alpha virt. eigenvalues -- 1.79818 1.81281 1.85437 1.86482 1.88935 Alpha virt. eigenvalues -- 1.89553 1.89881 1.93109 1.93870 1.95149 Alpha virt. eigenvalues -- 1.96933 1.99652 2.01732 2.08453 2.09083 Alpha virt. eigenvalues -- 2.09765 2.17110 2.18545 2.18886 2.19972 Alpha virt. eigenvalues -- 2.21559 2.21922 2.25995 2.26485 2.32874 Alpha virt. eigenvalues -- 2.33046 2.33286 2.33907 2.38527 2.41894 Alpha virt. eigenvalues -- 2.47712 2.51361 2.54315 2.58081 2.58375 Alpha virt. eigenvalues -- 2.60207 2.62856 2.62986 2.64561 2.65974 Alpha virt. eigenvalues -- 2.66195 2.66395 2.69293 2.71135 2.71160 Alpha virt. eigenvalues -- 2.72502 2.72991 2.73471 2.73790 2.75355 Alpha virt. eigenvalues -- 2.75995 2.76014 2.76191 2.76803 2.79724 Alpha virt. eigenvalues -- 2.80558 2.81764 2.82853 2.83003 2.83142 Alpha virt. eigenvalues -- 2.83263 2.84090 2.84718 2.86160 2.86270 Alpha virt. eigenvalues -- 2.89707 2.90184 2.93107 2.93887 2.95653 Alpha virt. eigenvalues -- 2.96587 2.97000 2.97458 2.98982 3.04773 Alpha virt. eigenvalues -- 3.07694 3.08514 3.09502 3.09559 3.10200 Alpha virt. eigenvalues -- 3.10633 3.11433 3.11989 3.12591 3.12912 Alpha virt. eigenvalues -- 3.16203 3.18235 3.18986 3.19204 3.21023 Alpha virt. eigenvalues -- 3.21723 3.23407 3.24526 3.25624 3.27075 Alpha virt. eigenvalues -- 3.27682 3.28497 3.28726 3.28868 3.28919 Alpha virt. eigenvalues -- 3.29633 3.31538 3.31839 3.32448 3.33474 Alpha virt. eigenvalues -- 3.33768 3.34528 3.35064 3.36846 3.37898 Alpha virt. eigenvalues -- 3.38449 3.42985 3.43786 3.43889 3.45245 Alpha virt. eigenvalues -- 3.46878 3.46959 3.48850 3.48925 3.50088 Alpha virt. eigenvalues -- 3.50321 3.51412 3.51951 3.52416 3.54707 Alpha virt. eigenvalues -- 3.55411 3.56439 3.56572 3.56924 3.58728 Alpha virt. eigenvalues -- 3.58831 3.59344 3.60524 3.60585 3.61386 Alpha virt. eigenvalues -- 3.61689 3.62373 3.62802 3.64636 3.66662 Alpha virt. eigenvalues -- 3.67278 3.67642 3.68482 3.68974 3.69310 Alpha virt. eigenvalues -- 3.69340 3.73852 3.74086 3.74476 3.75083 Alpha virt. eigenvalues -- 3.75175 3.75899 3.76372 3.78214 3.81121 Alpha virt. eigenvalues -- 3.82109 3.82788 3.84530 3.85961 3.86447 Alpha virt. eigenvalues -- 3.86778 3.87764 3.88464 3.91200 3.91624 Alpha virt. eigenvalues -- 3.93096 3.93708 3.94433 3.96479 3.96493 Alpha virt. eigenvalues -- 3.99149 4.02101 4.03830 4.11693 4.12071 Alpha virt. eigenvalues -- 4.13151 4.14046 4.15403 4.20876 4.25181 Alpha virt. eigenvalues -- 4.26501 4.31600 4.52533 4.53636 4.54927 Alpha virt. eigenvalues -- 4.57007 4.58962 4.64927 4.66482 4.76583 Alpha virt. eigenvalues -- 4.81376 4.81415 4.83525 5.07356 5.08426 Alpha virt. eigenvalues -- 5.19192 5.28984 5.29374 5.44489 6.07815 Alpha virt. eigenvalues -- 6.82693 6.91336 7.06860 7.27234 7.34651 Alpha virt. eigenvalues -- 23.66216 23.68193 23.84189 23.92040 23.98454 Alpha virt. eigenvalues -- 23.99557 24.01243 24.04009 24.04580 24.06776 Alpha virt. eigenvalues -- 24.06811 24.12849 24.12969 24.14250 24.15131 Alpha virt. eigenvalues -- 24.22191 24.26189 50.06550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.228762 -0.037787 -0.255486 -0.023684 -0.124333 0.163330 2 C -0.037787 6.212525 0.655017 -0.332323 0.247756 -0.166263 3 C -0.255486 0.655017 5.582920 0.173767 0.268538 -0.102535 4 C -0.023684 -0.332323 0.173767 5.027613 0.080256 0.113490 5 C -0.124333 0.247756 0.268538 0.080256 6.931816 -0.933952 6 C 0.163330 -0.166263 -0.102535 0.113490 -0.933952 6.578987 7 C -0.018640 0.015229 -0.047933 -0.257289 0.189773 0.307580 8 C 0.012574 -0.158027 -0.012671 0.067886 -0.447144 0.418395 9 C -0.116808 -0.049761 -0.343863 0.553556 -0.045482 -0.411762 10 H 0.000890 0.008451 -0.005409 -0.067202 0.009683 -0.006899 11 H -0.000014 0.000323 0.003022 0.013925 -0.005348 0.017393 12 H -0.000065 -0.000142 -0.001421 -0.003194 0.020252 -0.067758 13 H 0.000198 0.000205 0.002536 0.027881 -0.033039 0.390994 14 H -0.003384 0.012321 -0.012574 -0.044828 0.424191 -0.081371 15 H 0.003797 -0.029798 0.408629 -0.091851 -0.000479 0.005197 16 H -0.004657 0.292923 -0.012003 -0.038071 0.010905 0.024470 17 C -0.037787 -0.433434 -0.270295 -0.012024 -0.047758 0.036962 18 C -0.255486 -0.270295 0.120979 0.060131 -0.014729 0.001958 19 C -0.023684 -0.012024 0.060131 0.006167 -0.002684 0.000042 20 C -0.124333 -0.047758 -0.014729 -0.002684 0.001158 -0.000494 21 C 0.163330 0.036962 0.001958 0.000042 -0.000494 -0.000417 22 C -0.018640 -0.000668 -0.000580 -0.000086 0.000023 0.000004 23 C 0.012574 -0.000133 0.004767 0.000575 -0.000122 -0.000016 24 C -0.116808 0.040386 0.011167 0.003694 -0.001208 -0.000212 25 H 0.000890 -0.000156 -0.000127 -0.000013 0.000002 0.000000 26 H -0.000014 0.000012 -0.000000 0.000000 -0.000000 -0.000000 27 H -0.000065 0.000006 -0.000000 0.000000 -0.000000 -0.000000 28 H 0.000198 -0.000033 0.000007 -0.000001 0.000000 -0.000000 29 H -0.003384 -0.002047 0.000303 -0.000073 0.000007 0.000003 30 H 0.003797 0.002788 0.000376 0.000090 -0.000124 -0.000039 31 H -0.004657 0.022325 0.006570 0.001660 -0.001337 -0.001450 32 O 0.260969 0.063240 -0.128062 0.005166 -0.003532 0.003971 7 8 9 10 11 12 1 C -0.018640 0.012574 -0.116808 0.000890 -0.000014 -0.000065 2 C 0.015229 -0.158027 -0.049761 0.008451 0.000323 -0.000142 3 C -0.047933 -0.012671 -0.343863 -0.005409 0.003022 -0.001421 4 C -0.257289 0.067886 0.553556 -0.067202 0.013925 -0.003194 5 C 0.189773 -0.447144 -0.045482 0.009683 -0.005348 0.020252 6 C 0.307580 0.418395 -0.411762 -0.006899 0.017393 -0.067758 7 C 5.073567 0.344464 0.122749 0.022370 -0.063187 0.435111 8 C 0.344464 5.632320 0.009987 -0.061594 0.398385 -0.067900 9 C 0.122749 0.009987 5.843135 0.432279 -0.027212 0.022001 10 H 0.022370 -0.061594 0.432279 0.573711 -0.006156 -0.000398 11 H -0.063187 0.398385 -0.027212 -0.006156 0.586616 -0.005699 12 H 0.435111 -0.067900 0.022001 -0.000398 -0.005699 0.586149 13 H -0.068386 0.018311 -0.001480 0.000098 -0.000413 -0.005563 14 H 0.019975 -0.006616 0.015969 -0.000481 0.000113 -0.000422 15 H -0.001416 0.017947 -0.006601 0.007320 -0.000054 -0.000002 16 H -0.002842 0.005661 -0.010174 0.000085 -0.000000 -0.000001 17 C -0.000668 -0.000133 0.040386 -0.000156 0.000012 0.000006 18 C -0.000580 0.004767 0.011167 -0.000127 -0.000000 -0.000000 19 C -0.000086 0.000575 0.003694 -0.000013 0.000000 0.000000 20 C 0.000023 -0.000122 -0.001208 0.000002 -0.000000 -0.000000 21 C 0.000004 -0.000016 -0.000212 0.000000 -0.000000 -0.000000 22 C -0.000000 0.000001 0.000003 -0.000000 -0.000000 0.000000 23 C 0.000001 0.000001 0.000029 -0.000000 0.000000 -0.000000 24 C 0.000003 0.000029 0.000501 -0.000001 0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 0.000001 0.000010 0.000000 -0.000000 -0.000000 30 H 0.000001 -0.000006 -0.000135 0.000000 -0.000000 0.000000 31 H 0.000013 -0.000124 -0.000707 0.000000 -0.000000 0.000000 32 O -0.000052 0.001347 0.021393 -0.000249 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000198 -0.003384 0.003797 -0.004657 -0.037787 -0.255486 2 C 0.000205 0.012321 -0.029798 0.292923 -0.433434 -0.270295 3 C 0.002536 -0.012574 0.408629 -0.012003 -0.270295 0.120979 4 C 0.027881 -0.044828 -0.091851 -0.038071 -0.012024 0.060131 5 C -0.033039 0.424191 -0.000479 0.010905 -0.047758 -0.014729 6 C 0.390994 -0.081371 0.005197 0.024470 0.036962 0.001958 7 C -0.068386 0.019975 -0.001416 -0.002842 -0.000668 -0.000580 8 C 0.018311 -0.006616 0.017947 0.005661 -0.000133 0.004767 9 C -0.001480 0.015969 -0.006601 -0.010174 0.040386 0.011167 10 H 0.000098 -0.000481 0.007320 0.000085 -0.000156 -0.000127 11 H -0.000413 0.000113 -0.000054 -0.000000 0.000012 -0.000000 12 H -0.005563 -0.000422 -0.000002 -0.000001 0.000006 -0.000000 13 H 0.588603 -0.006553 0.000025 0.000044 -0.000033 0.000007 14 H -0.006553 0.599124 -0.000289 0.002546 -0.002047 0.000303 15 H 0.000025 -0.000289 0.537315 0.009171 0.002788 0.000376 16 H 0.000044 0.002546 0.009171 0.615207 0.022325 0.006570 17 C -0.000033 -0.002047 0.002788 0.022325 6.212525 0.655017 18 C 0.000007 0.000303 0.000376 0.006570 0.655017 5.582920 19 C -0.000001 -0.000073 0.000090 0.001660 -0.332323 0.173767 20 C 0.000000 0.000007 -0.000124 -0.001337 0.247756 0.268538 21 C -0.000000 0.000003 -0.000039 -0.001450 -0.166263 -0.102535 22 C -0.000000 -0.000000 0.000001 0.000013 0.015229 -0.047933 23 C 0.000000 0.000001 -0.000006 -0.000124 -0.158027 -0.012671 24 C 0.000000 0.000010 -0.000135 -0.000707 -0.049761 -0.343863 25 H -0.000000 0.000000 0.000000 0.000000 0.008451 -0.005409 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000323 0.003022 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000142 -0.001421 28 H 0.000000 -0.000000 0.000000 0.000000 0.000205 0.002536 29 H -0.000000 0.000000 -0.000000 -0.000081 0.012321 -0.012574 30 H 0.000000 -0.000000 -0.000008 -0.000030 -0.029798 0.408629 31 H 0.000000 -0.000081 -0.000030 0.003137 0.292923 -0.012003 32 O 0.000000 0.000070 0.010274 0.003962 0.063240 -0.128062 19 20 21 22 23 24 1 C -0.023684 -0.124333 0.163330 -0.018640 0.012574 -0.116808 2 C -0.012024 -0.047758 0.036962 -0.000668 -0.000133 0.040386 3 C 0.060131 -0.014729 0.001958 -0.000580 0.004767 0.011167 4 C 0.006167 -0.002684 0.000042 -0.000086 0.000575 0.003694 5 C -0.002684 0.001158 -0.000494 0.000023 -0.000122 -0.001208 6 C 0.000042 -0.000494 -0.000417 0.000004 -0.000016 -0.000212 7 C -0.000086 0.000023 0.000004 -0.000000 0.000001 0.000003 8 C 0.000575 -0.000122 -0.000016 0.000001 0.000001 0.000029 9 C 0.003694 -0.001208 -0.000212 0.000003 0.000029 0.000501 10 H -0.000013 0.000002 0.000000 -0.000000 -0.000000 -0.000001 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000073 0.000007 0.000003 -0.000000 0.000001 0.000010 15 H 0.000090 -0.000124 -0.000039 0.000001 -0.000006 -0.000135 16 H 0.001660 -0.001337 -0.001450 0.000013 -0.000124 -0.000707 17 C -0.332323 0.247756 -0.166263 0.015229 -0.158027 -0.049761 18 C 0.173767 0.268538 -0.102535 -0.047933 -0.012671 -0.343863 19 C 5.027613 0.080256 0.113490 -0.257289 0.067886 0.553556 20 C 0.080256 6.931816 -0.933952 0.189773 -0.447144 -0.045482 21 C 0.113490 -0.933952 6.578987 0.307580 0.418395 -0.411762 22 C -0.257289 0.189773 0.307580 5.073567 0.344464 0.122749 23 C 0.067886 -0.447144 0.418395 0.344464 5.632320 0.009987 24 C 0.553556 -0.045482 -0.411762 0.122749 0.009987 5.843135 25 H -0.067202 0.009683 -0.006899 0.022370 -0.061594 0.432279 26 H 0.013925 -0.005348 0.017393 -0.063187 0.398385 -0.027212 27 H -0.003194 0.020252 -0.067758 0.435111 -0.067900 0.022001 28 H 0.027881 -0.033039 0.390994 -0.068386 0.018311 -0.001480 29 H -0.044828 0.424191 -0.081371 0.019975 -0.006616 0.015969 30 H -0.091851 -0.000479 0.005197 -0.001416 0.017947 -0.006601 31 H -0.038071 0.010905 0.024470 -0.002842 0.005661 -0.010174 32 O 0.005166 -0.003532 0.003971 -0.000052 0.001347 0.021393 25 26 27 28 29 30 1 C 0.000890 -0.000014 -0.000065 0.000198 -0.003384 0.003797 2 C -0.000156 0.000012 0.000006 -0.000033 -0.002047 0.002788 3 C -0.000127 -0.000000 -0.000000 0.000007 0.000303 0.000376 4 C -0.000013 0.000000 0.000000 -0.000001 -0.000073 0.000090 5 C 0.000002 -0.000000 -0.000000 0.000000 0.000007 -0.000124 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000003 -0.000039 7 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 8 C -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000006 9 C -0.000001 0.000000 -0.000000 0.000000 0.000010 -0.000135 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000008 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000081 -0.000030 17 C 0.008451 0.000323 -0.000142 0.000205 0.012321 -0.029798 18 C -0.005409 0.003022 -0.001421 0.002536 -0.012574 0.408629 19 C -0.067202 0.013925 -0.003194 0.027881 -0.044828 -0.091851 20 C 0.009683 -0.005348 0.020252 -0.033039 0.424191 -0.000479 21 C -0.006899 0.017393 -0.067758 0.390994 -0.081371 0.005197 22 C 0.022370 -0.063187 0.435111 -0.068386 0.019975 -0.001416 23 C -0.061594 0.398385 -0.067900 0.018311 -0.006616 0.017947 24 C 0.432279 -0.027212 0.022001 -0.001480 0.015969 -0.006601 25 H 0.573711 -0.006156 -0.000398 0.000098 -0.000481 0.007320 26 H -0.006156 0.586616 -0.005699 -0.000413 0.000113 -0.000054 27 H -0.000398 -0.005699 0.586149 -0.005563 -0.000422 -0.000002 28 H 0.000098 -0.000413 -0.005563 0.588603 -0.006553 0.000025 29 H -0.000481 0.000113 -0.000422 -0.006553 0.599124 -0.000289 30 H 0.007320 -0.000054 -0.000002 0.000025 -0.000289 0.537315 31 H 0.000085 -0.000000 -0.000001 0.000044 0.002546 0.009171 32 O -0.000249 0.000002 0.000000 0.000000 0.000070 0.010274 31 32 1 C -0.004657 0.260969 2 C 0.022325 0.063240 3 C 0.006570 -0.128062 4 C 0.001660 0.005166 5 C -0.001337 -0.003532 6 C -0.001450 0.003971 7 C 0.000013 -0.000052 8 C -0.000124 0.001347 9 C -0.000707 0.021393 10 H 0.000000 -0.000249 11 H -0.000000 0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000081 0.000070 15 H -0.000030 0.010274 16 H 0.003137 0.003962 17 C 0.292923 0.063240 18 C -0.012003 -0.128062 19 C -0.038071 0.005166 20 C 0.010905 -0.003532 21 C 0.024470 0.003971 22 C -0.002842 -0.000052 23 C 0.005661 0.001347 24 C -0.010174 0.021393 25 H 0.000085 -0.000249 26 H -0.000000 0.000002 27 H -0.000001 0.000000 28 H 0.000044 0.000000 29 H 0.002546 0.000070 30 H 0.009171 0.010274 31 H 0.615207 0.003962 32 O 0.003962 8.293090 Mulliken charges: 1 1 C 0.318409 2 C -0.069821 3 C -0.092997 4 C 0.737422 5 C -0.522595 6 C -0.289606 7 C -0.069783 8 C -0.178298 9 C -0.061451 10 H 0.093796 11 H 0.088292 12 H 0.089047 13 H 0.086564 14 H 0.084084 15 H 0.127905 16 H 0.072796 17 C -0.069821 18 C -0.092997 19 C 0.737422 20 C -0.522595 21 C -0.289606 22 C -0.069783 23 C -0.178298 24 C -0.061451 25 H 0.093796 26 H 0.088292 27 H 0.089047 28 H 0.086564 29 H 0.084084 30 H 0.127905 31 H 0.072796 32 O -0.509117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.318409 2 C 0.002975 3 C 0.034907 4 C 0.737422 5 C -0.438511 6 C -0.203042 7 C 0.019263 8 C -0.090006 9 C 0.032345 17 C 0.002975 18 C 0.034907 19 C 0.737422 20 C -0.438511 21 C -0.203042 22 C 0.019263 23 C -0.090006 24 C 0.032345 32 O -0.509117 Electronic spatial extent (au): = 9293.6450 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0859 Tot= 3.0859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.7510 YY= -75.2648 ZZ= -101.9557 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7605 YY= 21.7257 ZZ= -4.9652 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -21.3566 XYY= 0.0000 XXY= 0.0000 XXZ= 5.7552 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.0187 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.4035 YYYY= -10291.1291 ZZZZ= -945.3372 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2268.4656 XXZZ= -197.4335 YYZZ= -1923.3319 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.049985930438D+03 E-N=-3.800112669710D+03 KE= 7.285489370769D+02 Symmetry A1 KE= 4.017185225140D+02 Symmetry A2 KE= 8.587021433379D+00 Symmetry B1 KE= 1.232627619136D+01 Symmetry B2 KE= 3.059171169381D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C17H14O trans,trans-dibenzylacetone\\0,1\C,-0.1526476537,0.0000000024,0.088131 164\C,-0.2074673747,0.000000017,1.5697302417\C,0.9146400969,0.00000002 85,2.3056123554\C,1.0377623748,0.0000000434,3.7598638705\C,-0.06582356 6,0.0000000479,4.6283930486\C,0.1126121788,0.0000000623,6.0023365873\C ,1.3968601436,0.0000000725,6.5459923783\C,2.5013105538,0.0000000682,5. 7016800247\C,2.3218002997,0.0000000539,4.3243678898\H,3.1844621974,0.0 000000506,3.6677187362\H,3.5026713269,0.0000000761,6.1152745556\H,1.53 19352038,0.0000000837,7.6209496227\H,-0.7511874719,0.0000000655,6.6565 377149\H,-1.070916917,0.0000000401,4.225367276\H,1.8482126342,0.000000 0265,1.7486780732\H,-1.1893199092,0.0000000179,2.0301071642\C,-1.46315 99538,-0.0000000094,-0.6051931039\C,-1.5393988226,-0.000000023,-1.9449 07737\C,-2.7372564392,-0.0000000358,-2.7786605149\C,-4.0412177417,-0.0 000000355,-2.257191644\C,-5.1418698773,-0.000000048,-3.0986933013\C,-4 .9705656208,-0.0000000611,-4.482712559\C,-3.6871444688,-0.0000000616,- 5.0170384947\C,-2.5841122981,-0.000000049,-4.1729219869\H,-1.584106500 7,-0.0000000495,-4.5916845284\H,-3.5446474529,-0.0000000717,-6.0910396 28\H,-5.8339683723,-0.0000000708,-5.1371696148\H,-6.1403244983,-0.0000 000475,-2.6777214237\H,-4.1947338598,-0.0000000254,-1.1852423825\H,-0. 5902933174,-0.0000000247,-2.4749381294\H,-2.3527843312,-0.0000000065,0 .0149276725\O,0.9085529918,0.0000000003,-0.5245533144\\Version=ES64L-G 16RevC.01\State=1-A1\HF=-731.652455\RMSD=8.804e-09\RMSF=1.397e-05\Dipo le=-1.0514236,0.,0.6070397\Quadrupole=1.2694804,-12.4609928,11.1915124 ,0.0000001,8.5927318,0.0000003\PG=C02V [C2(C1O1),SGV(C16H14)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 2 hours 42 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 13 minutes 34.7 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 13:55:11 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.chk" ----------------------------------- C17H14O trans,trans-dibenzylacetone ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1526476537,0.0000000024,0.088131164 C,0,-0.2074673747,0.000000017,1.5697302417 C,0,0.9146400969,0.0000000285,2.3056123554 C,0,1.0377623748,0.0000000434,3.7598638705 C,0,-0.065823566,0.0000000479,4.6283930486 C,0,0.1126121788,0.0000000623,6.0023365873 C,0,1.3968601436,0.0000000725,6.5459923783 C,0,2.5013105538,0.0000000682,5.7016800247 C,0,2.3218002997,0.0000000539,4.3243678898 H,0,3.1844621974,0.0000000506,3.6677187362 H,0,3.5026713269,0.0000000761,6.1152745556 H,0,1.5319352038,0.0000000837,7.6209496227 H,0,-0.7511874719,0.0000000655,6.6565377149 H,0,-1.070916917,0.0000000401,4.225367276 H,0,1.8482126342,0.0000000265,1.7486780732 H,0,-1.1893199092,0.0000000179,2.0301071642 C,0,-1.4631599538,-0.0000000094,-0.6051931039 C,0,-1.5393988226,-0.000000023,-1.944907737 C,0,-2.7372564392,-0.0000000358,-2.7786605149 C,0,-4.0412177417,-0.0000000355,-2.257191644 C,0,-5.1418698773,-0.000000048,-3.0986933013 C,0,-4.9705656208,-0.0000000611,-4.482712559 C,0,-3.6871444688,-0.0000000616,-5.0170384947 C,0,-2.5841122981,-0.000000049,-4.1729219869 H,0,-1.5841065007,-0.0000000495,-4.5916845284 H,0,-3.5446474529,-0.0000000717,-6.091039628 H,0,-5.8339683723,-0.0000000708,-5.1371696148 H,0,-6.1403244983,-0.0000000475,-2.6777214237 H,0,-4.1947338598,-0.0000000254,-1.1852423825 H,0,-0.5902933174,-0.0000000247,-2.4749381294 H,0,-2.3527843312,-0.0000000065,0.0149276725 O,0,0.9085529918,0.0000000003,-0.5245533144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4826 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4826 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.2254 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3419 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4595 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4044 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4026 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3855 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3946 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3902 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.389 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.3419 calculate D2E/DX2 analytically ! ! R20 R(17,31) 1.0844 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4595 calculate D2E/DX2 analytically ! ! R22 R(18,30) 1.0871 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4044 calculate D2E/DX2 analytically ! ! R24 R(19,24) 1.4026 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3855 calculate D2E/DX2 analytically ! ! R26 R(20,29) 1.0829 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3946 calculate D2E/DX2 analytically ! ! R28 R(21,28) 1.0836 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3902 calculate D2E/DX2 analytically ! ! R30 R(22,27) 1.0834 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.389 calculate D2E/DX2 analytically ! ! R32 R(23,26) 1.0834 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 115.762 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 122.119 calculate D2E/DX2 analytically ! ! A3 A(17,1,32) 122.119 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.138 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 117.2402 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 121.6218 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 128.0963 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 115.9243 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 115.9794 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.3636 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 118.5712 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 118.0652 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8033 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 119.9471 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 119.2496 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.3439 calculate D2E/DX2 analytically ! ! A17 A(5,6,13) 119.7389 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 119.9172 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.6592 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 120.1062 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 120.2346 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.9709 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.1612 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.8679 calculate D2E/DX2 analytically ! ! A25 A(4,9,8) 121.1575 calculate D2E/DX2 analytically ! ! A26 A(4,9,10) 118.9902 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.8523 calculate D2E/DX2 analytically ! ! A28 A(1,17,18) 121.138 calculate D2E/DX2 analytically ! ! A29 A(1,17,31) 117.2402 calculate D2E/DX2 analytically ! ! A30 A(18,17,31) 121.6218 calculate D2E/DX2 analytically ! ! A31 A(17,18,19) 128.0963 calculate D2E/DX2 analytically ! ! A32 A(17,18,30) 115.9243 calculate D2E/DX2 analytically ! ! A33 A(19,18,30) 115.9794 calculate D2E/DX2 analytically ! ! A34 A(18,19,20) 123.3636 calculate D2E/DX2 analytically ! ! A35 A(18,19,24) 118.5712 calculate D2E/DX2 analytically ! ! A36 A(20,19,24) 118.0652 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 120.8033 calculate D2E/DX2 analytically ! ! A38 A(19,20,29) 119.9471 calculate D2E/DX2 analytically ! ! A39 A(21,20,29) 119.2496 calculate D2E/DX2 analytically ! ! A40 A(20,21,22) 120.3439 calculate D2E/DX2 analytically ! ! A41 A(20,21,28) 119.7389 calculate D2E/DX2 analytically ! ! A42 A(22,21,28) 119.9172 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 119.6592 calculate D2E/DX2 analytically ! ! A44 A(21,22,27) 120.1062 calculate D2E/DX2 analytically ! ! A45 A(23,22,27) 120.2346 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 119.9709 calculate D2E/DX2 analytically ! ! A47 A(22,23,26) 120.1612 calculate D2E/DX2 analytically ! ! A48 A(24,23,26) 119.8679 calculate D2E/DX2 analytically ! ! A49 A(19,24,23) 121.1575 calculate D2E/DX2 analytically ! ! A50 A(19,24,25) 118.9902 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 119.8523 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,16) -180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,18) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,31) 0.0 calculate D2E/DX2 analytically ! ! D7 D(32,1,17,18) 0.0 calculate D2E/DX2 analytically ! ! D8 D(32,1,17,31) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) -180.0 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,7) -180.0 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,12) -180.0 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D41 D(1,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D42 D(1,17,18,30) 0.0 calculate D2E/DX2 analytically ! ! D43 D(31,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D44 D(31,17,18,30) 180.0 calculate D2E/DX2 analytically ! ! D45 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D46 D(17,18,19,24) 180.0 calculate D2E/DX2 analytically ! ! D47 D(30,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D48 D(30,18,19,24) 0.0 calculate D2E/DX2 analytically ! ! D49 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D50 D(18,19,20,29) 0.0 calculate D2E/DX2 analytically ! ! D51 D(24,19,20,21) 0.0 calculate D2E/DX2 analytically ! ! D52 D(24,19,20,29) 180.0 calculate D2E/DX2 analytically ! ! D53 D(18,19,24,23) 180.0 calculate D2E/DX2 analytically ! ! D54 D(18,19,24,25) 0.0 calculate D2E/DX2 analytically ! ! D55 D(20,19,24,23) 0.0 calculate D2E/DX2 analytically ! ! D56 D(20,19,24,25) 180.0 calculate D2E/DX2 analytically ! ! D57 D(19,20,21,22) 0.0 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,28) 180.0 calculate D2E/DX2 analytically ! ! D59 D(29,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D60 D(29,20,21,28) 0.0 calculate D2E/DX2 analytically ! ! D61 D(20,21,22,23) 0.0 calculate D2E/DX2 analytically ! ! D62 D(20,21,22,27) 180.0 calculate D2E/DX2 analytically ! ! D63 D(28,21,22,23) -180.0 calculate D2E/DX2 analytically ! ! D64 D(28,21,22,27) 0.0 calculate D2E/DX2 analytically ! ! D65 D(21,22,23,24) 0.0 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,26) 180.0 calculate D2E/DX2 analytically ! ! D67 D(27,22,23,24) 180.0 calculate D2E/DX2 analytically ! ! D68 D(27,22,23,26) 0.0 calculate D2E/DX2 analytically ! ! D69 D(22,23,24,19) 0.0 calculate D2E/DX2 analytically ! ! D70 D(22,23,24,25) 180.0 calculate D2E/DX2 analytically ! ! D71 D(26,23,24,19) 180.0 calculate D2E/DX2 analytically ! ! D72 D(26,23,24,25) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152648 0.000000 0.088131 2 6 0 -0.207467 0.000000 1.569730 3 6 0 0.914640 0.000000 2.305612 4 6 0 1.037762 0.000000 3.759864 5 6 0 -0.065824 0.000000 4.628393 6 6 0 0.112612 0.000000 6.002337 7 6 0 1.396860 0.000000 6.545992 8 6 0 2.501311 0.000000 5.701680 9 6 0 2.321800 0.000000 4.324368 10 1 0 3.184462 0.000000 3.667719 11 1 0 3.502671 0.000000 6.115275 12 1 0 1.531935 0.000000 7.620950 13 1 0 -0.751187 0.000000 6.656538 14 1 0 -1.070917 0.000000 4.225367 15 1 0 1.848213 0.000000 1.748678 16 1 0 -1.189320 0.000000 2.030107 17 6 0 -1.463160 -0.000000 -0.605193 18 6 0 -1.539399 -0.000000 -1.944908 19 6 0 -2.737256 -0.000000 -2.778661 20 6 0 -4.041218 -0.000000 -2.257192 21 6 0 -5.141870 -0.000000 -3.098693 22 6 0 -4.970566 -0.000000 -4.482713 23 6 0 -3.687144 -0.000000 -5.017038 24 6 0 -2.584112 -0.000000 -4.172922 25 1 0 -1.584107 -0.000000 -4.591685 26 1 0 -3.544647 -0.000000 -6.091040 27 1 0 -5.833968 -0.000000 -5.137170 28 1 0 -6.140324 -0.000000 -2.677721 29 1 0 -4.194734 -0.000000 -1.185242 30 1 0 -0.590293 -0.000000 -2.474938 31 1 0 -2.352784 -0.000000 0.014928 32 8 0 0.908553 0.000000 -0.524553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482613 0.000000 3 C 2.460960 1.341882 0.000000 4 C 3.859883 2.519381 1.459454 0.000000 5 C 4.541092 3.061941 2.521234 1.404366 0.000000 6 C 5.920151 4.444148 3.782726 2.425817 1.385482 7 C 6.641155 5.228485 4.267711 2.809175 2.411769 8 C 6.209301 4.940697 3.748440 2.431589 2.782467 9 C 4.905975 3.739682 2.460787 1.402647 2.406902 10 H 4.893848 3.988326 2.647154 2.148677 3.389285 11 H 7.048958 5.867461 4.605587 3.409360 3.865873 12 H 7.718884 6.296251 5.351062 3.892581 3.392378 13 H 6.595621 5.115784 4.658920 3.404565 2.140816 14 H 4.237917 2.792482 2.761865 2.159449 1.082886 15 H 2.600165 2.063454 1.087076 2.168340 3.457787 16 H 2.201354 1.084427 2.121921 2.819921 2.830783 17 C 1.482613 2.511385 3.758553 5.030739 5.416915 18 C 2.460960 3.758553 4.908078 6.259886 6.736446 19 C 3.859883 5.030739 6.259886 7.550038 7.874071 20 C 4.541092 5.416915 6.736446 7.874071 7.950788 21 C 5.920151 6.792828 8.117132 9.231883 9.245221 22 C 6.641155 7.701894 8.984264 10.200004 10.347403 23 C 6.209301 7.449408 8.648563 9.967886 10.302830 24 C 4.905975 6.215022 7.362926 8.720497 9.154503 25 H 4.893848 6.313332 7.335969 8.753431 9.344250 26 H 7.048958 8.356086 9.507313 10.864565 11.269803 27 H 7.718884 8.754429 10.046826 11.241792 11.341856 28 H 6.595621 7.296550 8.637485 9.641962 9.501519 29 H 4.237917 4.846459 6.188034 7.199520 7.130656 30 H 2.600165 4.062745 5.011835 6.443859 7.122667 31 H 2.201354 2.649490 3.990401 5.051767 5.149199 32 O 1.225369 2.373083 2.830172 4.286365 5.244260 6 7 8 9 10 6 C 0.000000 7 C 1.394580 0.000000 8 C 2.407545 1.390206 0.000000 9 C 2.774183 2.406477 1.388961 0.000000 10 H 3.858329 3.388212 2.145622 1.084147 0.000000 11 H 3.391940 2.149409 1.083413 2.145181 2.468154 12 H 2.152762 1.083411 2.150182 3.389888 4.284726 13 H 1.083572 2.150890 3.389764 3.857755 4.941900 14 H 2.135032 3.387510 3.865270 3.394161 4.291762 15 H 4.594118 4.818500 4.006590 2.618867 2.338435 16 H 4.180148 5.203993 5.205881 4.194234 4.670304 17 C 6.792828 7.701894 7.449408 6.215022 6.313332 18 C 8.117132 8.984264 8.648563 7.362926 7.335969 19 C 9.231883 10.200004 9.967886 8.720497 8.753431 20 C 9.245221 10.347403 10.302830 9.154503 9.344250 21 C 10.508964 11.652251 11.656105 10.526548 10.729032 22 C 11.652251 12.734852 12.631341 11.434302 11.529701 23 C 11.656105 12.631341 12.376910 11.107173 11.074475 24 C 10.526548 11.434302 11.107173 9.811825 9.734069 25 H 10.729032 11.529701 11.074475 9.734069 9.537137 26 H 12.634290 13.568827 13.252239 11.953908 11.853872 27 H 12.627368 13.739765 13.673242 12.491487 12.603894 28 H 10.697786 11.911593 12.037119 10.983479 11.279018 29 H 8.379411 9.541379 9.605556 8.533523 8.831974 30 H 8.506366 9.237206 8.741573 7.396678 7.209786 31 H 6.475125 7.530912 7.476723 6.357910 6.633550 32 O 6.575242 7.087387 6.426730 5.050674 4.770210 11 12 13 14 15 11 H 0.000000 12 H 2.480092 0.000000 13 H 4.288156 2.478455 0.000000 14 H 4.948683 4.278413 2.452105 0.000000 15 H 4.669518 5.880783 5.553735 3.828225 0.000000 16 H 6.221204 6.217938 4.647130 2.198451 3.050542 17 C 8.356086 8.754429 7.296550 4.846459 4.062745 18 C 9.507313 10.046826 8.637485 6.188034 5.011835 19 C 10.864565 11.241792 9.641962 7.199520 6.443859 20 C 11.269803 11.341856 9.501519 7.130656 7.122667 21 C 12.634290 12.627368 10.697786 8.379411 8.506366 22 C 13.568827 13.739765 11.911593 9.541379 9.237206 23 C 13.252239 13.673242 12.037119 9.605556 8.741573 24 C 11.953908 12.491487 10.983479 8.533523 7.396678 25 H 11.853872 12.603894 11.279018 8.831974 7.209786 26 H 14.094638 14.621571 13.050063 10.608845 9.515467 27 H 14.621571 14.731807 12.842359 10.504464 10.316531 28 H 13.050063 12.842359 10.778274 8.564551 9.132893 29 H 10.608845 10.504464 8.564551 6.247634 6.717521 30 H 9.515467 10.316531 9.132893 6.717521 4.877012 31 H 8.455802 8.540645 6.831991 4.401248 4.544696 32 O 7.128588 8.169322 7.370401 5.145877 2.459785 16 17 18 19 20 16 H 0.000000 17 C 2.649490 0.000000 18 C 3.990401 1.341882 0.000000 19 C 5.051767 2.519381 1.459454 0.000000 20 C 5.149199 3.061941 2.521234 1.404366 0.000000 21 C 6.475125 4.444148 3.782726 2.425817 1.385482 22 C 7.530912 5.228485 4.267711 2.809175 2.411769 23 C 7.476723 4.940697 3.748440 2.431589 2.782467 24 C 6.357910 3.739682 2.460787 1.402647 2.406902 25 H 6.633550 3.988326 2.647154 2.148677 3.389285 26 H 8.455802 5.867461 4.605587 3.409360 3.865873 27 H 8.540645 6.296251 5.351062 3.892581 3.392378 28 H 6.831991 5.115784 4.658920 3.404565 2.140816 29 H 4.401248 2.792482 2.761865 2.159449 1.082886 30 H 4.544696 2.063454 1.087076 2.168340 3.457787 31 H 2.326929 1.084427 2.121921 2.819921 2.830783 32 O 3.305656 2.373083 2.830172 4.286365 5.244260 21 22 23 24 25 21 C 0.000000 22 C 1.394580 0.000000 23 C 2.407545 1.390206 0.000000 24 C 2.774183 2.406477 1.388961 0.000000 25 H 3.858329 3.388212 2.145622 1.084147 0.000000 26 H 3.391940 2.149409 1.083413 2.145181 2.468154 27 H 2.152762 1.083411 2.150182 3.389888 4.284726 28 H 1.083572 2.150890 3.389764 3.857755 4.941900 29 H 2.135032 3.387510 3.865270 3.394161 4.291762 30 H 4.594118 4.818500 4.006590 2.618867 2.338435 31 H 4.180148 5.203993 5.205881 4.194234 4.670304 32 O 6.575242 7.087387 6.426730 5.050674 4.770210 26 27 28 29 30 26 H 0.000000 27 H 2.480092 0.000000 28 H 4.288156 2.478455 0.000000 29 H 4.948683 4.278413 2.452105 0.000000 30 H 4.669518 5.880783 5.553735 3.828225 0.000000 31 H 6.221204 6.217938 4.647130 2.198451 3.050542 32 O 7.128588 8.169322 7.370401 5.145877 2.459785 31 32 31 H 0.000000 32 O 3.305656 0.000000 Stoichiometry C17H14O Framework group C2V[C2(CO),SGV(C16H14)] Deg. of freedom 31 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.938868 2 6 0 0.000000 1.255693 0.150593 3 6 0 0.000000 2.454039 0.754426 4 6 0 0.000000 3.775019 0.133927 5 6 0 0.000000 3.975394 -1.256071 6 6 0 0.000000 5.254482 -1.788513 7 6 0 0.000000 6.367426 -0.948150 8 6 0 0.000000 6.188455 0.430489 9 6 0 0.000000 4.905913 0.963684 10 1 0 0.000000 4.768569 2.039096 11 1 0 0.000000 7.047319 1.090895 12 1 0 0.000000 7.365904 -1.368650 13 1 0 0.000000 5.389137 -2.863686 14 1 0 0.000000 3.123817 -1.924995 15 1 0 0.000000 2.438506 1.841390 16 1 0 0.000000 1.163464 -0.929905 17 6 0 -0.000000 -1.255693 0.150593 18 6 0 -0.000000 -2.454039 0.754426 19 6 0 -0.000000 -3.775019 0.133927 20 6 0 -0.000000 -3.975394 -1.256071 21 6 0 -0.000000 -5.254482 -1.788513 22 6 0 -0.000000 -6.367426 -0.948150 23 6 0 -0.000000 -6.188455 0.430489 24 6 0 -0.000000 -4.905913 0.963684 25 1 0 -0.000000 -4.768569 2.039096 26 1 0 -0.000000 -7.047319 1.090895 27 1 0 -0.000000 -7.365904 -1.368650 28 1 0 -0.000000 -5.389137 -2.863686 29 1 0 -0.000000 -3.123817 -1.924995 30 1 0 -0.000000 -2.438506 1.841390 31 1 0 -0.000000 -1.163464 -0.929905 32 8 0 -0.000000 -0.000000 2.164237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6295413 0.1152686 0.1076535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 233 symmetry adapted cartesian basis functions of A1 symmetry. There are 75 symmetry adapted cartesian basis functions of A2 symmetry. There are 83 symmetry adapted cartesian basis functions of B1 symmetry. There are 215 symmetry adapted cartesian basis functions of B2 symmetry. There are 213 symmetry adapted basis functions of A1 symmetry. There are 75 symmetry adapted basis functions of A2 symmetry. There are 83 symmetry adapted basis functions of B1 symmetry. There are 199 symmetry adapted basis functions of B2 symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1049.9859304377 Hartrees. NAtoms= 32 NActive= 32 NUniq= 17 SFac= 3.54D+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= 570 RedAO= T EigKep= 1.64D-06 NBF= 213 75 83 199 NBsUse= 565 1.00D-06 EigRej= 8.52D-07 NBFU= 211 75 83 196 Initial guess from the checkpoint file: "/scratch/webmo-13362/672916/Gau-12746.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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) 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) = -731.652454990 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 565 NBasis= 570 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 565 NOA= 62 NOB= 62 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.13575240D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 5.78D-14 1.85D-09 XBig12= 7.16D+02 2.17D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.78D-14 1.85D-09 XBig12= 1.37D+02 2.30D+00. 54 vectors produced by pass 2 Test12= 5.78D-14 1.85D-09 XBig12= 1.16D+01 4.70D-01. 54 vectors produced by pass 3 Test12= 5.78D-14 1.85D-09 XBig12= 4.98D-01 9.76D-02. 54 vectors produced by pass 4 Test12= 5.78D-14 1.85D-09 XBig12= 7.31D-03 1.25D-02. 54 vectors produced by pass 5 Test12= 5.78D-14 1.85D-09 XBig12= 9.04D-05 1.51D-03. 34 vectors produced by pass 6 Test12= 5.78D-14 1.85D-09 XBig12= 6.25D-07 1.04D-04. 10 vectors produced by pass 7 Test12= 5.78D-14 1.85D-09 XBig12= 3.02D-09 4.18D-06. 4 vectors produced by pass 8 Test12= 5.78D-14 1.85D-09 XBig12= 1.37D-11 3.37D-07. 2 vectors produced by pass 9 Test12= 5.78D-14 1.85D-09 XBig12= 5.40D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 374 with 54 vectors. Isotropic polarizability for W= 0.000000 254.29 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.09541 -10.25185 -10.19723 -10.19723 -10.19402 Alpha occ. eigenvalues -- -10.19401 -10.18816 -10.18816 -10.18804 -10.18804 Alpha occ. eigenvalues -- -10.18742 -10.18742 -10.18678 -10.18678 -10.18578 Alpha occ. eigenvalues -- -10.18578 -10.17826 -10.17825 -1.02845 -0.87735 Alpha occ. eigenvalues -- -0.87731 -0.81434 -0.80830 -0.76441 -0.76351 Alpha occ. eigenvalues -- -0.75997 -0.74316 -0.67501 -0.63861 -0.62394 Alpha occ. eigenvalues -- -0.62088 -0.60069 -0.56702 -0.53470 -0.52919 Alpha occ. eigenvalues -- -0.52771 -0.49922 -0.47902 -0.47351 -0.46592 Alpha occ. eigenvalues -- -0.46220 -0.44347 -0.43820 -0.43650 -0.42937 Alpha occ. eigenvalues -- -0.41919 -0.40691 -0.39258 -0.38898 -0.38632 Alpha occ. eigenvalues -- -0.38234 -0.36718 -0.36152 -0.35409 -0.35409 Alpha occ. eigenvalues -- -0.31787 -0.30937 -0.27097 -0.27096 -0.25313 Alpha occ. eigenvalues -- -0.24533 -0.23965 Alpha virt. eigenvalues -- -0.09834 -0.05226 -0.02657 -0.02575 -0.00398 Alpha virt. eigenvalues -- -0.00155 0.00109 0.00812 0.01914 0.02048 Alpha virt. eigenvalues -- 0.03008 0.03452 0.03668 0.04228 0.04474 Alpha virt. eigenvalues -- 0.04712 0.05274 0.05575 0.05599 0.06357 Alpha virt. eigenvalues -- 0.06744 0.07187 0.07497 0.07872 0.08415 Alpha virt. eigenvalues -- 0.08825 0.09000 0.09653 0.10105 0.10699 Alpha virt. eigenvalues -- 0.11264 0.11988 0.12532 0.12594 0.13148 Alpha virt. eigenvalues -- 0.13166 0.13587 0.13705 0.14360 0.14702 Alpha virt. eigenvalues -- 0.14725 0.14932 0.15218 0.15245 0.15553 Alpha virt. eigenvalues -- 0.15617 0.16534 0.17070 0.17351 0.17429 Alpha virt. eigenvalues -- 0.17469 0.17735 0.18771 0.18912 0.19010 Alpha virt. eigenvalues -- 0.19509 0.19564 0.19922 0.19930 0.20079 Alpha virt. eigenvalues -- 0.20479 0.21035 0.21296 0.22216 0.22233 Alpha virt. eigenvalues -- 0.22660 0.22987 0.23313 0.23527 0.23712 Alpha virt. eigenvalues -- 0.23844 0.23978 0.24228 0.24557 0.25331 Alpha virt. eigenvalues -- 0.25375 0.26488 0.26848 0.27249 0.28460 Alpha virt. eigenvalues -- 0.28921 0.29766 0.30427 0.30468 0.30706 Alpha virt. eigenvalues -- 0.30780 0.31399 0.31600 0.31779 0.32381 Alpha virt. eigenvalues -- 0.32499 0.34709 0.34897 0.35240 0.35278 Alpha virt. eigenvalues -- 0.35892 0.37414 0.38982 0.41063 0.41690 Alpha virt. eigenvalues -- 0.42202 0.43727 0.44479 0.44547 0.45859 Alpha virt. eigenvalues -- 0.46218 0.46691 0.48381 0.48881 0.49480 Alpha virt. eigenvalues -- 0.49860 0.50558 0.50662 0.50747 0.50803 Alpha virt. eigenvalues -- 0.51535 0.51681 0.52069 0.52336 0.52542 Alpha virt. eigenvalues -- 0.52823 0.52935 0.53479 0.53845 0.54585 Alpha virt. eigenvalues -- 0.55059 0.55084 0.55986 0.56152 0.56758 Alpha virt. eigenvalues -- 0.56841 0.57577 0.58426 0.58933 0.59796 Alpha virt. eigenvalues -- 0.59830 0.60246 0.60625 0.61523 0.62901 Alpha virt. eigenvalues -- 0.62919 0.63025 0.63439 0.63514 0.63962 Alpha virt. eigenvalues -- 0.64591 0.64808 0.65842 0.66820 0.67063 Alpha virt. eigenvalues -- 0.67787 0.68229 0.68366 0.68969 0.69292 Alpha virt. eigenvalues -- 0.70298 0.70430 0.70858 0.71914 0.72560 Alpha virt. eigenvalues -- 0.73394 0.74226 0.74686 0.75228 0.75472 Alpha virt. eigenvalues -- 0.75856 0.76115 0.76127 0.77389 0.77874 Alpha virt. eigenvalues -- 0.78318 0.79062 0.79320 0.79761 0.80083 Alpha virt. eigenvalues -- 0.80864 0.80883 0.81684 0.82312 0.82597 Alpha virt. eigenvalues -- 0.82689 0.82786 0.83923 0.83928 0.84003 Alpha virt. eigenvalues -- 0.84201 0.84491 0.85911 0.86453 0.87538 Alpha virt. eigenvalues -- 0.87552 0.89044 0.89295 0.91343 0.92098 Alpha virt. eigenvalues -- 0.93304 0.93530 0.95584 0.96937 0.99155 Alpha virt. eigenvalues -- 1.00506 1.00565 1.02652 1.03896 1.05672 Alpha virt. eigenvalues -- 1.06821 1.06908 1.07696 1.09799 1.10627 Alpha virt. eigenvalues -- 1.11048 1.13030 1.13219 1.13496 1.14285 Alpha virt. eigenvalues -- 1.15284 1.16954 1.16986 1.17730 1.18016 Alpha virt. eigenvalues -- 1.20134 1.20979 1.21507 1.21854 1.22388 Alpha virt. eigenvalues -- 1.22570 1.23520 1.24182 1.25403 1.26796 Alpha virt. eigenvalues -- 1.28016 1.28433 1.28709 1.31213 1.31686 Alpha virt. eigenvalues -- 1.32170 1.32348 1.32480 1.32831 1.33993 Alpha virt. eigenvalues -- 1.34332 1.34672 1.35015 1.36179 1.36568 Alpha virt. eigenvalues -- 1.38242 1.38802 1.40904 1.41813 1.44209 Alpha virt. eigenvalues -- 1.46982 1.47462 1.47754 1.48279 1.49395 Alpha virt. eigenvalues -- 1.51258 1.53662 1.55470 1.56259 1.56313 Alpha virt. eigenvalues -- 1.58143 1.59360 1.59632 1.59684 1.61022 Alpha virt. eigenvalues -- 1.61604 1.63920 1.65687 1.66364 1.66515 Alpha virt. eigenvalues -- 1.67186 1.69850 1.71178 1.71785 1.74252 Alpha virt. eigenvalues -- 1.74646 1.74745 1.77165 1.77297 1.78426 Alpha virt. eigenvalues -- 1.79818 1.81281 1.85437 1.86482 1.88935 Alpha virt. eigenvalues -- 1.89553 1.89881 1.93109 1.93870 1.95149 Alpha virt. eigenvalues -- 1.96933 1.99652 2.01732 2.08453 2.09083 Alpha virt. eigenvalues -- 2.09765 2.17110 2.18545 2.18886 2.19972 Alpha virt. eigenvalues -- 2.21559 2.21922 2.25995 2.26485 2.32874 Alpha virt. eigenvalues -- 2.33046 2.33286 2.33907 2.38527 2.41894 Alpha virt. eigenvalues -- 2.47712 2.51361 2.54315 2.58081 2.58375 Alpha virt. eigenvalues -- 2.60207 2.62856 2.62986 2.64561 2.65974 Alpha virt. eigenvalues -- 2.66195 2.66395 2.69293 2.71135 2.71160 Alpha virt. eigenvalues -- 2.72502 2.72991 2.73471 2.73790 2.75355 Alpha virt. eigenvalues -- 2.75995 2.76014 2.76191 2.76803 2.79724 Alpha virt. eigenvalues -- 2.80558 2.81764 2.82853 2.83003 2.83142 Alpha virt. eigenvalues -- 2.83263 2.84090 2.84718 2.86160 2.86270 Alpha virt. eigenvalues -- 2.89707 2.90184 2.93107 2.93887 2.95653 Alpha virt. eigenvalues -- 2.96587 2.97000 2.97458 2.98982 3.04773 Alpha virt. eigenvalues -- 3.07694 3.08514 3.09502 3.09559 3.10200 Alpha virt. eigenvalues -- 3.10633 3.11433 3.11989 3.12591 3.12912 Alpha virt. eigenvalues -- 3.16203 3.18235 3.18986 3.19204 3.21023 Alpha virt. eigenvalues -- 3.21723 3.23407 3.24526 3.25624 3.27075 Alpha virt. eigenvalues -- 3.27682 3.28497 3.28726 3.28868 3.28919 Alpha virt. eigenvalues -- 3.29633 3.31538 3.31839 3.32448 3.33474 Alpha virt. eigenvalues -- 3.33768 3.34528 3.35064 3.36846 3.37898 Alpha virt. eigenvalues -- 3.38449 3.42985 3.43786 3.43889 3.45245 Alpha virt. eigenvalues -- 3.46878 3.46959 3.48850 3.48925 3.50088 Alpha virt. eigenvalues -- 3.50321 3.51412 3.51951 3.52416 3.54707 Alpha virt. eigenvalues -- 3.55411 3.56439 3.56572 3.56924 3.58728 Alpha virt. eigenvalues -- 3.58831 3.59344 3.60524 3.60585 3.61386 Alpha virt. eigenvalues -- 3.61689 3.62373 3.62802 3.64636 3.66662 Alpha virt. eigenvalues -- 3.67278 3.67642 3.68482 3.68974 3.69310 Alpha virt. eigenvalues -- 3.69340 3.73852 3.74086 3.74476 3.75083 Alpha virt. eigenvalues -- 3.75175 3.75899 3.76372 3.78214 3.81121 Alpha virt. eigenvalues -- 3.82109 3.82788 3.84530 3.85961 3.86447 Alpha virt. eigenvalues -- 3.86778 3.87764 3.88464 3.91200 3.91624 Alpha virt. eigenvalues -- 3.93096 3.93708 3.94433 3.96479 3.96493 Alpha virt. eigenvalues -- 3.99149 4.02101 4.03830 4.11693 4.12071 Alpha virt. eigenvalues -- 4.13151 4.14046 4.15403 4.20876 4.25181 Alpha virt. eigenvalues -- 4.26501 4.31600 4.52533 4.53636 4.54927 Alpha virt. eigenvalues -- 4.57007 4.58962 4.64927 4.66482 4.76583 Alpha virt. eigenvalues -- 4.81376 4.81415 4.83525 5.07356 5.08426 Alpha virt. eigenvalues -- 5.19192 5.28984 5.29374 5.44489 6.07815 Alpha virt. eigenvalues -- 6.82693 6.91336 7.06860 7.27234 7.34651 Alpha virt. eigenvalues -- 23.66216 23.68193 23.84189 23.92040 23.98454 Alpha virt. eigenvalues -- 23.99557 24.01243 24.04009 24.04580 24.06776 Alpha virt. eigenvalues -- 24.06811 24.12849 24.12969 24.14250 24.15131 Alpha virt. eigenvalues -- 24.22191 24.26189 50.06550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.228764 -0.037787 -0.255487 -0.023684 -0.124333 0.163330 2 C -0.037787 6.212527 0.655017 -0.332323 0.247756 -0.166263 3 C -0.255487 0.655017 5.582919 0.173767 0.268538 -0.102535 4 C -0.023684 -0.332323 0.173767 5.027613 0.080256 0.113491 5 C -0.124333 0.247756 0.268538 0.080256 6.931818 -0.933953 6 C 0.163330 -0.166263 -0.102535 0.113491 -0.933953 6.578988 7 C -0.018640 0.015229 -0.047933 -0.257289 0.189773 0.307580 8 C 0.012574 -0.158027 -0.012671 0.067887 -0.447144 0.418395 9 C -0.116808 -0.049760 -0.343863 0.553556 -0.045482 -0.411763 10 H 0.000890 0.008451 -0.005409 -0.067202 0.009683 -0.006899 11 H -0.000014 0.000323 0.003022 0.013925 -0.005348 0.017393 12 H -0.000065 -0.000142 -0.001421 -0.003194 0.020252 -0.067758 13 H 0.000198 0.000205 0.002536 0.027881 -0.033039 0.390994 14 H -0.003384 0.012321 -0.012574 -0.044828 0.424191 -0.081371 15 H 0.003797 -0.029798 0.408629 -0.091851 -0.000479 0.005197 16 H -0.004657 0.292922 -0.012003 -0.038071 0.010906 0.024470 17 C -0.037787 -0.433434 -0.270295 -0.012024 -0.047758 0.036962 18 C -0.255487 -0.270295 0.120979 0.060131 -0.014729 0.001958 19 C -0.023684 -0.012024 0.060131 0.006167 -0.002684 0.000042 20 C -0.124333 -0.047758 -0.014729 -0.002684 0.001158 -0.000494 21 C 0.163330 0.036962 0.001958 0.000042 -0.000494 -0.000417 22 C -0.018640 -0.000668 -0.000580 -0.000086 0.000023 0.000004 23 C 0.012574 -0.000133 0.004767 0.000575 -0.000122 -0.000016 24 C -0.116808 0.040386 0.011167 0.003694 -0.001208 -0.000212 25 H 0.000890 -0.000156 -0.000127 -0.000013 0.000002 0.000000 26 H -0.000014 0.000012 -0.000000 0.000000 -0.000000 -0.000000 27 H -0.000065 0.000006 -0.000000 0.000000 -0.000000 -0.000000 28 H 0.000198 -0.000033 0.000007 -0.000001 0.000000 -0.000000 29 H -0.003384 -0.002047 0.000303 -0.000073 0.000007 0.000003 30 H 0.003797 0.002788 0.000376 0.000090 -0.000124 -0.000039 31 H -0.004657 0.022325 0.006570 0.001660 -0.001337 -0.001450 32 O 0.260969 0.063240 -0.128063 0.005166 -0.003532 0.003971 7 8 9 10 11 12 1 C -0.018640 0.012574 -0.116808 0.000890 -0.000014 -0.000065 2 C 0.015229 -0.158027 -0.049760 0.008451 0.000323 -0.000142 3 C -0.047933 -0.012671 -0.343863 -0.005409 0.003022 -0.001421 4 C -0.257289 0.067887 0.553556 -0.067202 0.013925 -0.003194 5 C 0.189773 -0.447144 -0.045482 0.009683 -0.005348 0.020252 6 C 0.307580 0.418395 -0.411763 -0.006899 0.017393 -0.067758 7 C 5.073567 0.344464 0.122749 0.022370 -0.063187 0.435111 8 C 0.344464 5.632321 0.009986 -0.061594 0.398385 -0.067900 9 C 0.122749 0.009986 5.843136 0.432279 -0.027212 0.022001 10 H 0.022370 -0.061594 0.432279 0.573711 -0.006156 -0.000398 11 H -0.063187 0.398385 -0.027212 -0.006156 0.586616 -0.005699 12 H 0.435111 -0.067900 0.022001 -0.000398 -0.005699 0.586149 13 H -0.068385 0.018311 -0.001480 0.000098 -0.000413 -0.005563 14 H 0.019975 -0.006616 0.015969 -0.000481 0.000113 -0.000422 15 H -0.001416 0.017947 -0.006602 0.007320 -0.000054 -0.000002 16 H -0.002842 0.005661 -0.010174 0.000085 -0.000000 -0.000001 17 C -0.000668 -0.000133 0.040386 -0.000156 0.000012 0.000006 18 C -0.000580 0.004767 0.011167 -0.000127 -0.000000 -0.000000 19 C -0.000086 0.000575 0.003694 -0.000013 0.000000 0.000000 20 C 0.000023 -0.000122 -0.001208 0.000002 -0.000000 -0.000000 21 C 0.000004 -0.000016 -0.000212 0.000000 -0.000000 -0.000000 22 C -0.000000 0.000001 0.000003 -0.000000 -0.000000 0.000000 23 C 0.000001 0.000001 0.000029 -0.000000 0.000000 -0.000000 24 C 0.000003 0.000029 0.000501 -0.000001 0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 0.000001 0.000010 0.000000 -0.000000 -0.000000 30 H 0.000001 -0.000006 -0.000135 0.000000 -0.000000 0.000000 31 H 0.000013 -0.000124 -0.000707 0.000000 -0.000000 0.000000 32 O -0.000052 0.001347 0.021393 -0.000249 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000198 -0.003384 0.003797 -0.004657 -0.037787 -0.255487 2 C 0.000205 0.012321 -0.029798 0.292922 -0.433434 -0.270295 3 C 0.002536 -0.012574 0.408629 -0.012003 -0.270295 0.120979 4 C 0.027881 -0.044828 -0.091851 -0.038071 -0.012024 0.060131 5 C -0.033039 0.424191 -0.000479 0.010906 -0.047758 -0.014729 6 C 0.390994 -0.081371 0.005197 0.024470 0.036962 0.001958 7 C -0.068385 0.019975 -0.001416 -0.002842 -0.000668 -0.000580 8 C 0.018311 -0.006616 0.017947 0.005661 -0.000133 0.004767 9 C -0.001480 0.015969 -0.006602 -0.010174 0.040386 0.011167 10 H 0.000098 -0.000481 0.007320 0.000085 -0.000156 -0.000127 11 H -0.000413 0.000113 -0.000054 -0.000000 0.000012 -0.000000 12 H -0.005563 -0.000422 -0.000002 -0.000001 0.000006 -0.000000 13 H 0.588603 -0.006553 0.000025 0.000044 -0.000033 0.000007 14 H -0.006553 0.599124 -0.000289 0.002546 -0.002047 0.000303 15 H 0.000025 -0.000289 0.537315 0.009171 0.002788 0.000376 16 H 0.000044 0.002546 0.009171 0.615207 0.022325 0.006570 17 C -0.000033 -0.002047 0.002788 0.022325 6.212527 0.655017 18 C 0.000007 0.000303 0.000376 0.006570 0.655017 5.582919 19 C -0.000001 -0.000073 0.000090 0.001660 -0.332323 0.173767 20 C 0.000000 0.000007 -0.000124 -0.001337 0.247756 0.268538 21 C -0.000000 0.000003 -0.000039 -0.001450 -0.166263 -0.102535 22 C -0.000000 -0.000000 0.000001 0.000013 0.015229 -0.047933 23 C 0.000000 0.000001 -0.000006 -0.000124 -0.158027 -0.012671 24 C 0.000000 0.000010 -0.000135 -0.000707 -0.049760 -0.343863 25 H -0.000000 0.000000 0.000000 0.000000 0.008451 -0.005409 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000323 0.003022 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000142 -0.001421 28 H 0.000000 -0.000000 0.000000 0.000000 0.000205 0.002536 29 H -0.000000 0.000000 -0.000000 -0.000081 0.012321 -0.012574 30 H 0.000000 -0.000000 -0.000008 -0.000030 -0.029798 0.408629 31 H 0.000000 -0.000081 -0.000030 0.003137 0.292922 -0.012003 32 O 0.000000 0.000070 0.010274 0.003962 0.063240 -0.128063 19 20 21 22 23 24 1 C -0.023684 -0.124333 0.163330 -0.018640 0.012574 -0.116808 2 C -0.012024 -0.047758 0.036962 -0.000668 -0.000133 0.040386 3 C 0.060131 -0.014729 0.001958 -0.000580 0.004767 0.011167 4 C 0.006167 -0.002684 0.000042 -0.000086 0.000575 0.003694 5 C -0.002684 0.001158 -0.000494 0.000023 -0.000122 -0.001208 6 C 0.000042 -0.000494 -0.000417 0.000004 -0.000016 -0.000212 7 C -0.000086 0.000023 0.000004 -0.000000 0.000001 0.000003 8 C 0.000575 -0.000122 -0.000016 0.000001 0.000001 0.000029 9 C 0.003694 -0.001208 -0.000212 0.000003 0.000029 0.000501 10 H -0.000013 0.000002 0.000000 -0.000000 -0.000000 -0.000001 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000073 0.000007 0.000003 -0.000000 0.000001 0.000010 15 H 0.000090 -0.000124 -0.000039 0.000001 -0.000006 -0.000135 16 H 0.001660 -0.001337 -0.001450 0.000013 -0.000124 -0.000707 17 C -0.332323 0.247756 -0.166263 0.015229 -0.158027 -0.049760 18 C 0.173767 0.268538 -0.102535 -0.047933 -0.012671 -0.343863 19 C 5.027613 0.080256 0.113491 -0.257289 0.067887 0.553556 20 C 0.080256 6.931818 -0.933953 0.189773 -0.447144 -0.045482 21 C 0.113491 -0.933953 6.578988 0.307580 0.418395 -0.411763 22 C -0.257289 0.189773 0.307580 5.073567 0.344464 0.122749 23 C 0.067887 -0.447144 0.418395 0.344464 5.632321 0.009986 24 C 0.553556 -0.045482 -0.411763 0.122749 0.009986 5.843136 25 H -0.067202 0.009683 -0.006899 0.022370 -0.061594 0.432279 26 H 0.013925 -0.005348 0.017393 -0.063187 0.398385 -0.027212 27 H -0.003194 0.020252 -0.067758 0.435111 -0.067900 0.022001 28 H 0.027881 -0.033039 0.390994 -0.068385 0.018311 -0.001480 29 H -0.044828 0.424191 -0.081371 0.019975 -0.006616 0.015969 30 H -0.091851 -0.000479 0.005197 -0.001416 0.017947 -0.006602 31 H -0.038071 0.010906 0.024470 -0.002842 0.005661 -0.010174 32 O 0.005166 -0.003532 0.003971 -0.000052 0.001347 0.021393 25 26 27 28 29 30 1 C 0.000890 -0.000014 -0.000065 0.000198 -0.003384 0.003797 2 C -0.000156 0.000012 0.000006 -0.000033 -0.002047 0.002788 3 C -0.000127 -0.000000 -0.000000 0.000007 0.000303 0.000376 4 C -0.000013 0.000000 0.000000 -0.000001 -0.000073 0.000090 5 C 0.000002 -0.000000 -0.000000 0.000000 0.000007 -0.000124 6 C 0.000000 -0.000000 -0.000000 -0.000000 0.000003 -0.000039 7 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 8 C -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000006 9 C -0.000001 0.000000 -0.000000 0.000000 0.000010 -0.000135 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000008 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000081 -0.000030 17 C 0.008451 0.000323 -0.000142 0.000205 0.012321 -0.029798 18 C -0.005409 0.003022 -0.001421 0.002536 -0.012574 0.408629 19 C -0.067202 0.013925 -0.003194 0.027881 -0.044828 -0.091851 20 C 0.009683 -0.005348 0.020252 -0.033039 0.424191 -0.000479 21 C -0.006899 0.017393 -0.067758 0.390994 -0.081371 0.005197 22 C 0.022370 -0.063187 0.435111 -0.068385 0.019975 -0.001416 23 C -0.061594 0.398385 -0.067900 0.018311 -0.006616 0.017947 24 C 0.432279 -0.027212 0.022001 -0.001480 0.015969 -0.006602 25 H 0.573711 -0.006156 -0.000398 0.000098 -0.000481 0.007320 26 H -0.006156 0.586616 -0.005699 -0.000413 0.000113 -0.000054 27 H -0.000398 -0.005699 0.586149 -0.005563 -0.000422 -0.000002 28 H 0.000098 -0.000413 -0.005563 0.588603 -0.006553 0.000025 29 H -0.000481 0.000113 -0.000422 -0.006553 0.599124 -0.000289 30 H 0.007320 -0.000054 -0.000002 0.000025 -0.000289 0.537315 31 H 0.000085 -0.000000 -0.000001 0.000044 0.002546 0.009171 32 O -0.000249 0.000002 0.000000 0.000000 0.000070 0.010274 31 32 1 C -0.004657 0.260969 2 C 0.022325 0.063240 3 C 0.006570 -0.128063 4 C 0.001660 0.005166 5 C -0.001337 -0.003532 6 C -0.001450 0.003971 7 C 0.000013 -0.000052 8 C -0.000124 0.001347 9 C -0.000707 0.021393 10 H 0.000000 -0.000249 11 H -0.000000 0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000081 0.000070 15 H -0.000030 0.010274 16 H 0.003137 0.003962 17 C 0.292922 0.063240 18 C -0.012003 -0.128063 19 C -0.038071 0.005166 20 C 0.010906 -0.003532 21 C 0.024470 0.003971 22 C -0.002842 -0.000052 23 C 0.005661 0.001347 24 C -0.010174 0.021393 25 H 0.000085 -0.000249 26 H -0.000000 0.000002 27 H -0.000001 0.000000 28 H 0.000044 0.000000 29 H 0.002546 0.000070 30 H 0.009171 0.010274 31 H 0.615207 0.003962 32 O 0.003962 8.293089 Mulliken charges: 1 1 C 0.318408 2 C -0.069822 3 C -0.092996 4 C 0.737423 5 C -0.522596 6 C -0.289605 7 C -0.069784 8 C -0.178298 9 C -0.061451 10 H 0.093796 11 H 0.088292 12 H 0.089047 13 H 0.086564 14 H 0.084084 15 H 0.127905 16 H 0.072796 17 C -0.069822 18 C -0.092996 19 C 0.737423 20 C -0.522596 21 C -0.289605 22 C -0.069784 23 C -0.178298 24 C -0.061451 25 H 0.093796 26 H 0.088292 27 H 0.089047 28 H 0.086564 29 H 0.084084 30 H 0.127905 31 H 0.072796 32 O -0.509116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.318408 2 C 0.002974 3 C 0.034908 4 C 0.737423 5 C -0.438512 6 C -0.203041 7 C 0.019263 8 C -0.090006 9 C 0.032345 17 C 0.002974 18 C 0.034908 19 C 0.737423 20 C -0.438512 21 C -0.203041 22 C 0.019263 23 C -0.090006 24 C 0.032345 32 O -0.509116 APT charges: 1 1 C 1.559781 2 C -0.716867 3 C 0.453415 4 C -0.121599 5 C -0.040982 6 C -0.077795 7 C -0.052427 8 C -0.038459 9 C -0.008151 10 H 0.047263 11 H 0.025371 12 H 0.032336 13 H 0.027477 14 H 0.044153 15 H 0.063095 16 H 0.031431 17 C -0.716867 18 C 0.453415 19 C -0.121599 20 C -0.040982 21 C -0.077795 22 C -0.052427 23 C -0.038459 24 C -0.008151 25 H 0.047263 26 H 0.025371 27 H 0.032336 28 H 0.027477 29 H 0.044153 30 H 0.063095 31 H 0.031431 32 O -0.896303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.559781 2 C -0.685436 3 C 0.516510 4 C -0.121599 5 C 0.003171 6 C -0.050318 7 C -0.020091 8 C -0.013088 9 C 0.039112 17 C -0.685436 18 C 0.516510 19 C -0.121599 20 C 0.003171 21 C -0.050318 22 C -0.020091 23 C -0.013088 24 C 0.039112 32 O -0.896303 Electronic spatial extent (au): = 9293.6450 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.0859 Tot= 3.0859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.7510 YY= -75.2648 ZZ= -101.9557 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7605 YY= 21.7257 ZZ= -4.9652 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -21.3565 XYY= 0.0000 XXY= -0.0000 XXZ= 5.7552 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.4035 YYYY= -10291.1314 ZZZZ= -945.3372 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2268.4657 XXZZ= -197.4335 YYZZ= -1923.3321 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.049985930438D+03 E-N=-3.800112654402D+03 KE= 7.285489311026D+02 Symmetry A1 KE= 4.017185203673D+02 Symmetry A2 KE= 8.587021077901D+00 Symmetry B1 KE= 1.232627460111D+01 Symmetry B2 KE= 3.059171150563D+02 Exact polarizability: 108.426 0.000 452.473 0.000 0.000 201.985 Approx polarizability: 175.695 0.000 584.706 0.000 -0.000 355.078 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6907 -1.5006 -0.0013 -0.0008 0.0001 0.9269 Low frequencies --- 17.8759 18.0349 39.2518 Diagonal vibrational polarizability: 80.1048806 38.5633857 9.0662102 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 B1 A2 A1 Frequencies -- 17.8735 18.0312 39.2518 Red. masses -- 4.8945 3.5884 5.4297 Frc consts -- 0.0009 0.0007 0.0049 IR Inten -- 0.7267 0.0000 0.3092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.18 2 6 -0.13 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.01 0.16 3 6 -0.07 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.11 4 6 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.02 5 6 -0.11 0.00 -0.00 0.18 0.00 -0.00 -0.00 -0.13 0.01 6 6 -0.03 0.00 0.00 0.18 0.00 0.00 0.00 -0.17 -0.09 7 6 0.14 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 -0.17 8 6 0.24 0.00 0.00 -0.16 0.00 0.00 0.00 -0.00 -0.16 9 6 0.16 -0.00 0.00 -0.16 -0.00 0.00 0.00 0.04 -0.06 10 1 0.23 -0.00 0.00 -0.29 -0.00 0.00 0.00 0.12 -0.05 11 1 0.37 -0.00 0.00 -0.29 -0.00 0.00 0.00 0.04 -0.22 12 1 0.20 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 -0.25 13 1 -0.11 0.00 0.00 0.32 0.00 0.00 0.00 -0.25 -0.10 14 1 -0.25 0.00 -0.00 0.33 0.00 -0.00 -0.00 -0.18 0.07 15 1 -0.05 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.07 0.11 16 1 -0.14 0.00 -0.00 0.05 0.00 -0.00 -0.00 -0.04 0.16 17 6 -0.13 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.16 18 6 -0.07 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.11 19 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.02 20 6 -0.11 -0.00 -0.00 -0.18 -0.00 0.00 -0.00 0.13 0.01 21 6 -0.03 -0.00 0.00 -0.18 -0.00 0.00 0.00 0.17 -0.09 22 6 0.14 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.11 -0.17 23 6 0.24 -0.00 0.00 0.16 -0.00 0.00 0.00 0.00 -0.16 24 6 0.16 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 -0.06 25 1 0.23 0.00 0.00 0.29 0.00 0.00 0.00 -0.12 -0.05 26 1 0.37 0.00 0.00 0.29 0.00 0.00 0.00 -0.04 -0.22 27 1 0.20 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.14 -0.25 28 1 -0.11 -0.00 0.00 -0.32 -0.00 0.00 -0.00 0.25 -0.10 29 1 -0.25 -0.00 -0.00 -0.33 -0.00 -0.00 -0.00 0.18 0.07 30 1 -0.05 0.00 -0.00 0.05 0.00 -0.00 0.00 -0.07 0.11 31 1 -0.14 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.04 0.16 32 8 -0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.17 4 5 6 B1 A2 B1 Frequencies -- 70.4725 76.5267 96.7124 Red. masses -- 3.2169 4.5806 5.3378 Frc consts -- 0.0094 0.0158 0.0294 IR Inten -- 1.0490 0.0000 0.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.00 -0.00 2 6 0.25 -0.00 0.00 0.08 0.00 -0.00 0.04 0.00 -0.00 3 6 -0.02 0.00 0.00 0.23 0.00 -0.00 -0.18 0.00 -0.00 4 6 -0.02 -0.00 0.00 0.18 0.00 -0.00 -0.18 0.00 -0.00 5 6 -0.07 -0.00 -0.00 0.11 0.00 -0.00 -0.12 0.00 -0.00 6 6 -0.07 -0.00 -0.00 -0.08 0.00 0.00 0.06 0.00 0.00 7 6 -0.02 -0.00 -0.00 -0.19 0.00 0.00 0.17 0.00 0.00 8 6 0.02 0.00 -0.00 -0.08 0.00 0.00 0.06 0.00 0.00 9 6 0.01 0.00 -0.00 0.11 0.00 0.00 -0.12 0.00 0.00 10 1 0.03 0.00 -0.00 0.17 -0.00 0.00 -0.19 -0.00 0.00 11 1 0.05 0.00 -0.00 -0.16 0.00 0.00 0.13 0.00 0.00 12 1 -0.02 -0.00 -0.00 -0.34 0.00 0.00 0.33 0.00 0.00 13 1 -0.12 -0.00 -0.00 -0.14 0.00 0.00 0.12 0.00 0.00 14 1 -0.13 -0.00 0.00 0.18 0.00 -0.00 -0.19 0.00 -0.00 15 1 -0.28 0.00 0.00 0.33 -0.00 -0.00 -0.29 -0.00 -0.00 16 1 0.54 -0.00 0.00 -0.04 0.00 -0.00 0.16 0.00 -0.00 17 6 0.25 -0.00 0.00 -0.08 -0.00 -0.00 0.04 -0.00 -0.00 18 6 -0.02 -0.00 0.00 -0.23 -0.00 0.00 -0.18 -0.00 -0.00 19 6 -0.02 -0.00 0.00 -0.18 -0.00 0.00 -0.18 -0.00 -0.00 20 6 -0.07 0.00 0.00 -0.11 -0.00 0.00 -0.12 -0.00 -0.00 21 6 -0.07 0.00 -0.00 0.08 -0.00 0.00 0.06 -0.00 0.00 22 6 -0.02 0.00 -0.00 0.19 -0.00 0.00 0.17 -0.00 0.00 23 6 0.02 -0.00 -0.00 0.08 -0.00 0.00 0.06 -0.00 0.00 24 6 0.01 -0.00 -0.00 -0.11 -0.00 0.00 -0.12 0.00 0.00 25 1 0.03 -0.00 -0.00 -0.17 -0.00 0.00 -0.19 0.00 0.00 26 1 0.05 -0.00 -0.00 0.16 -0.00 0.00 0.13 0.00 0.00 27 1 -0.02 0.00 -0.00 0.34 -0.00 0.00 0.33 -0.00 0.00 28 1 -0.12 0.00 -0.00 0.14 -0.00 0.00 0.12 -0.00 0.00 29 1 -0.13 0.00 0.00 -0.18 -0.00 0.00 -0.19 -0.00 -0.00 30 1 -0.28 -0.00 0.00 -0.33 -0.00 0.00 -0.29 0.00 -0.00 31 1 0.54 0.00 0.00 0.04 -0.00 -0.00 0.16 0.00 -0.00 32 8 -0.19 0.00 0.00 0.00 0.00 -0.00 0.29 -0.00 -0.00 7 8 9 B2 A2 A1 Frequencies -- 115.5904 173.0623 185.0937 Red. masses -- 4.8240 2.4484 6.6733 Frc consts -- 0.0380 0.0432 0.1347 IR Inten -- 0.3806 0.0000 0.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 2 6 0.00 0.08 0.14 0.25 -0.00 -0.00 -0.00 0.05 0.12 3 6 -0.00 0.06 0.19 -0.02 -0.00 -0.00 0.00 0.12 0.02 4 6 0.00 0.04 0.14 -0.00 -0.00 -0.00 0.00 0.14 -0.03 5 6 -0.00 -0.08 0.12 -0.02 0.00 -0.00 0.00 0.18 -0.04 6 6 -0.00 -0.14 -0.00 -0.02 0.00 -0.00 0.00 0.19 -0.04 7 6 -0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 0.20 -0.06 8 6 0.00 0.06 -0.09 0.00 -0.00 0.00 -0.00 0.18 -0.06 9 6 0.00 0.11 0.04 -0.01 -0.00 -0.00 -0.00 0.18 -0.06 10 1 0.00 0.21 0.05 -0.02 -0.00 -0.00 -0.00 0.20 -0.05 11 1 0.00 0.12 -0.16 0.01 -0.00 0.00 -0.00 0.18 -0.05 12 1 -0.00 -0.10 -0.19 0.00 0.00 0.00 -0.00 0.20 -0.06 13 1 -0.00 -0.24 -0.01 -0.04 0.00 0.00 0.00 0.17 -0.04 14 1 -0.00 -0.14 0.19 -0.06 0.00 -0.00 0.00 0.18 -0.05 15 1 -0.00 0.06 0.19 -0.33 -0.00 -0.00 0.00 0.21 0.02 16 1 0.00 0.16 0.13 0.57 -0.00 -0.00 -0.00 0.00 0.12 17 6 -0.00 0.08 -0.14 -0.25 -0.00 0.00 -0.00 -0.05 0.12 18 6 -0.00 0.06 -0.19 0.02 -0.00 0.00 0.00 -0.12 0.02 19 6 -0.00 0.04 -0.14 0.00 -0.00 0.00 0.00 -0.14 -0.03 20 6 -0.00 -0.08 -0.12 0.02 0.00 0.00 0.00 -0.18 -0.04 21 6 -0.00 -0.14 0.00 0.02 0.00 -0.00 0.00 -0.19 -0.04 22 6 0.00 -0.06 0.10 -0.00 0.00 -0.00 -0.00 -0.20 -0.06 23 6 0.00 0.06 0.09 -0.00 -0.00 -0.00 -0.00 -0.18 -0.06 24 6 0.00 0.11 -0.04 0.01 -0.00 0.00 -0.00 -0.18 -0.06 25 1 0.00 0.21 -0.05 0.02 -0.00 0.00 -0.00 -0.20 -0.05 26 1 0.00 0.12 0.16 -0.01 -0.00 -0.00 -0.00 -0.18 -0.05 27 1 0.00 -0.10 0.19 -0.00 0.00 -0.00 -0.00 -0.20 -0.06 28 1 -0.00 -0.24 0.01 0.04 0.00 -0.00 0.00 -0.17 -0.04 29 1 -0.00 -0.14 -0.19 0.06 0.00 0.00 0.00 -0.18 -0.05 30 1 0.00 0.06 -0.19 0.33 -0.00 0.00 0.00 -0.21 0.02 31 1 -0.00 0.16 -0.13 -0.57 -0.00 0.00 -0.00 -0.00 0.12 32 8 -0.00 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.13 10 11 12 A1 A2 B2 Frequencies -- 246.2720 274.5460 276.5008 Red. masses -- 5.1186 3.3410 9.2094 Frc consts -- 0.1829 0.1484 0.4148 IR Inten -- 1.1887 0.0000 3.4156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.20 0.00 0.00 -0.00 0.00 0.20 -0.00 2 6 0.00 -0.08 0.10 0.08 0.00 -0.00 -0.00 0.07 -0.16 3 6 -0.00 -0.02 -0.06 0.22 -0.00 0.00 0.00 -0.01 -0.02 4 6 0.00 -0.08 -0.16 -0.04 0.00 0.00 -0.00 -0.01 0.10 5 6 0.00 0.01 -0.15 -0.13 0.00 0.00 -0.00 -0.11 0.10 6 6 -0.00 0.07 -0.03 -0.01 0.00 0.00 0.00 -0.16 0.04 7 6 -0.00 -0.00 0.08 0.13 0.00 0.00 0.00 -0.14 0.01 8 6 0.00 -0.11 0.06 -0.04 0.00 0.00 -0.00 -0.05 0.02 9 6 0.00 -0.16 -0.07 -0.12 0.00 0.00 -0.00 -0.02 0.10 10 1 0.00 -0.27 -0.09 -0.17 0.00 0.00 -0.00 0.00 0.10 11 1 0.00 -0.18 0.14 -0.05 0.00 -0.00 -0.00 -0.01 -0.04 12 1 -0.00 0.04 0.16 0.31 -0.00 -0.00 0.00 -0.16 -0.03 13 1 -0.00 0.19 -0.01 0.02 -0.00 0.00 0.00 -0.20 0.04 14 1 0.00 0.07 -0.23 -0.19 0.00 0.00 -0.00 -0.16 0.17 15 1 -0.00 0.11 -0.06 0.45 -0.00 0.00 0.00 -0.17 -0.02 16 1 0.00 -0.20 0.11 -0.16 0.00 -0.00 -0.00 0.08 -0.15 17 6 -0.00 0.08 0.10 -0.08 -0.00 -0.00 0.00 0.07 0.16 18 6 -0.00 0.02 -0.06 -0.22 -0.00 0.00 0.00 -0.01 0.02 19 6 0.00 0.08 -0.16 0.04 -0.00 0.00 -0.00 -0.01 -0.10 20 6 0.00 -0.01 -0.15 0.13 -0.00 0.00 -0.00 -0.11 -0.10 21 6 -0.00 -0.07 -0.03 0.01 -0.00 0.00 0.00 -0.16 -0.04 22 6 -0.00 0.00 0.08 -0.13 -0.00 0.00 0.00 -0.14 -0.01 23 6 0.00 0.11 0.06 0.04 -0.00 0.00 -0.00 -0.05 -0.02 24 6 0.00 0.16 -0.07 0.12 -0.00 -0.00 -0.00 -0.02 -0.10 25 1 0.00 0.27 -0.09 0.17 -0.00 0.00 -0.00 0.00 -0.10 26 1 0.00 0.18 0.14 0.05 -0.00 0.00 -0.00 -0.01 0.04 27 1 -0.00 -0.04 0.16 -0.31 -0.00 0.00 0.00 -0.16 0.03 28 1 -0.00 -0.19 -0.01 -0.02 -0.00 0.00 0.00 -0.20 -0.04 29 1 0.00 -0.07 -0.23 0.19 -0.00 -0.00 -0.00 -0.16 -0.17 30 1 -0.00 -0.11 -0.06 -0.45 -0.00 0.00 0.00 -0.17 0.02 31 1 0.00 0.20 0.11 0.16 -0.00 -0.00 -0.00 0.08 0.15 32 8 -0.00 0.00 0.21 -0.00 0.00 -0.00 -0.00 0.58 -0.00 13 14 15 B1 A2 B1 Frequencies -- 276.9514 411.3199 411.5380 Red. masses -- 3.0466 2.8182 2.8158 Frc consts -- 0.1377 0.2809 0.2810 IR Inten -- 1.8358 0.0000 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 2 6 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.20 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 4 6 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.12 0.00 -0.00 -0.14 -0.00 -0.00 -0.14 -0.00 -0.00 6 6 -0.01 0.00 -0.00 0.15 0.00 -0.00 0.15 -0.00 0.00 7 6 0.12 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 8 6 -0.04 -0.00 0.00 -0.14 -0.00 0.00 -0.14 -0.00 -0.00 9 6 -0.11 -0.00 -0.00 0.15 -0.00 -0.00 0.15 -0.00 -0.00 10 1 -0.15 -0.00 -0.00 0.33 -0.00 -0.00 0.33 -0.00 -0.00 11 1 -0.04 -0.00 0.00 -0.31 -0.00 0.00 -0.32 -0.00 0.00 12 1 0.29 0.00 0.00 -0.04 -0.00 0.00 -0.04 -0.00 0.00 13 1 0.03 0.00 -0.00 0.30 0.00 -0.00 0.30 0.00 0.00 14 1 -0.17 0.00 -0.00 -0.34 -0.00 -0.00 -0.34 -0.00 -0.00 15 1 0.47 0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.00 0.00 16 1 -0.23 -0.00 0.00 0.04 0.00 0.00 0.04 -0.00 0.00 17 6 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.20 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 19 6 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.12 0.00 -0.00 0.14 -0.00 0.00 -0.14 0.00 -0.00 21 6 -0.01 0.00 0.00 -0.15 -0.00 0.00 0.15 0.00 -0.00 22 6 0.12 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 23 6 -0.04 0.00 0.00 0.14 -0.00 -0.00 -0.14 0.00 0.00 24 6 -0.11 0.00 0.00 -0.15 -0.00 0.00 0.15 0.00 0.00 25 1 -0.15 0.00 -0.00 -0.33 -0.00 0.00 0.33 0.00 0.00 26 1 -0.04 0.00 0.00 0.31 -0.00 -0.00 -0.32 0.00 0.00 27 1 0.29 0.00 0.00 0.04 -0.00 -0.00 -0.04 0.00 -0.00 28 1 0.03 0.00 0.00 -0.30 0.00 -0.00 0.30 0.00 -0.00 29 1 -0.17 0.00 -0.00 0.34 -0.00 0.00 -0.34 0.00 -0.00 30 1 0.47 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.00 -0.00 31 1 -0.23 0.00 -0.00 -0.04 0.00 -0.00 0.04 0.00 0.00 32 8 -0.10 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 16 17 18 B2 B1 A2 Frequencies -- 419.1892 488.4790 501.0264 Red. masses -- 4.6340 2.7329 2.8785 Frc consts -- 0.4798 0.3842 0.4257 IR Inten -- 8.4902 17.2192 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.12 0.00 -0.10 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.16 0.15 -0.03 0.00 -0.00 -0.07 -0.00 -0.00 3 6 0.00 0.14 0.12 -0.02 0.00 0.00 -0.05 -0.00 -0.00 4 6 0.00 -0.03 -0.11 0.20 0.00 -0.00 0.21 -0.00 0.00 5 6 0.00 -0.06 -0.13 -0.01 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.01 -0.02 -0.09 -0.00 0.00 -0.09 -0.00 0.00 7 6 0.00 -0.07 0.08 0.12 -0.00 0.00 0.13 -0.00 -0.00 8 6 0.00 -0.11 0.06 -0.09 -0.00 0.00 -0.09 0.00 -0.00 9 6 -0.00 -0.12 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.24 -0.06 -0.20 -0.00 -0.00 -0.20 0.00 0.00 11 1 0.00 -0.14 0.10 -0.28 -0.00 0.00 -0.31 0.00 0.00 12 1 0.00 -0.05 0.13 0.21 -0.00 0.00 0.21 0.00 0.00 13 1 -0.00 0.10 -0.01 -0.30 0.00 0.00 -0.33 -0.00 0.00 14 1 0.00 -0.03 -0.16 -0.23 0.00 -0.00 -0.23 -0.00 0.00 15 1 0.00 0.30 0.12 -0.26 -0.00 0.00 -0.23 -0.00 -0.00 16 1 0.00 0.25 0.14 0.22 0.00 -0.00 0.13 -0.00 -0.00 17 6 -0.00 0.16 -0.15 -0.03 0.00 0.00 0.07 0.00 0.00 18 6 -0.00 0.14 -0.12 -0.02 0.00 0.00 0.05 0.00 -0.00 19 6 -0.00 -0.03 0.11 0.20 0.00 0.00 -0.21 0.00 0.00 20 6 -0.00 -0.06 0.13 -0.01 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.01 0.02 -0.09 -0.00 -0.00 0.09 0.00 -0.00 22 6 -0.00 -0.07 -0.08 0.12 0.00 -0.00 -0.13 -0.00 -0.00 23 6 -0.00 -0.11 -0.06 -0.09 -0.00 0.00 0.09 0.00 -0.00 24 6 0.00 -0.12 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.24 0.06 -0.20 0.00 0.00 0.20 -0.00 0.00 26 1 -0.00 -0.14 -0.10 -0.28 -0.00 0.00 0.31 0.00 -0.00 27 1 -0.00 -0.05 -0.13 0.21 0.00 0.00 -0.21 -0.00 -0.00 28 1 0.00 0.10 0.01 -0.30 -0.00 -0.00 0.33 0.00 0.00 29 1 -0.00 -0.03 0.16 -0.23 -0.00 0.00 0.23 0.00 -0.00 30 1 -0.00 0.30 -0.12 -0.26 -0.00 0.00 0.23 0.00 -0.00 31 1 0.00 0.25 -0.14 0.22 -0.00 0.00 -0.13 0.00 0.00 32 8 0.00 0.03 0.00 0.06 -0.00 -0.00 -0.00 -0.00 0.00 19 20 21 A1 B2 A1 Frequencies -- 531.1147 563.3406 599.1471 Red. masses -- 4.2334 7.4124 6.4957 Frc consts -- 0.7036 1.3860 1.3739 IR Inten -- 3.9762 80.9323 0.6058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.14 0.00 -0.11 -0.00 -0.00 0.00 -0.05 2 6 0.00 0.16 0.11 -0.00 -0.10 0.14 -0.00 -0.09 0.01 3 6 -0.00 0.12 0.21 -0.00 -0.15 0.24 -0.00 -0.20 0.17 4 6 0.00 -0.02 -0.07 0.00 -0.18 0.03 -0.00 -0.20 0.07 5 6 -0.00 -0.03 -0.09 0.00 0.04 0.03 0.00 0.05 0.09 6 6 0.00 0.01 -0.01 -0.00 0.10 0.07 -0.00 0.10 0.08 7 6 -0.00 -0.01 0.04 0.00 0.19 -0.06 0.00 0.21 -0.08 8 6 -0.00 -0.04 0.03 -0.00 -0.01 -0.10 0.00 -0.04 -0.13 9 6 0.00 -0.05 -0.07 0.00 -0.06 -0.15 0.00 -0.08 -0.14 10 1 -0.00 -0.12 -0.08 -0.00 0.06 -0.14 -0.00 0.09 -0.12 11 1 -0.00 -0.07 0.07 -0.00 -0.12 0.05 -0.00 -0.17 0.03 12 1 -0.00 -0.01 0.06 0.00 0.20 -0.04 -0.00 0.23 -0.06 13 1 -0.00 0.09 0.00 -0.00 0.01 0.05 -0.00 -0.06 0.06 14 1 -0.00 0.01 -0.14 -0.00 0.16 -0.13 -0.00 0.18 -0.08 15 1 -0.00 0.26 0.20 -0.00 -0.09 0.24 0.00 -0.26 0.16 16 1 0.00 0.42 0.09 -0.00 0.11 0.12 0.00 0.03 0.00 17 6 -0.00 -0.16 0.11 -0.00 -0.10 -0.14 -0.00 0.09 0.01 18 6 0.00 -0.12 0.21 0.00 -0.15 -0.24 0.00 0.20 0.17 19 6 -0.00 0.02 -0.07 0.00 -0.18 -0.03 0.00 0.20 0.07 20 6 0.00 0.03 -0.09 0.00 0.04 -0.03 -0.00 -0.05 0.09 21 6 -0.00 -0.01 -0.01 -0.00 0.10 -0.07 0.00 -0.10 0.08 22 6 -0.00 0.01 0.04 0.00 0.19 0.06 0.00 -0.21 -0.08 23 6 0.00 0.04 0.03 -0.00 -0.01 0.10 0.00 0.04 -0.13 24 6 -0.00 0.05 -0.07 0.00 -0.06 0.15 -0.00 0.08 -0.14 25 1 0.00 0.12 -0.08 0.00 0.06 0.14 -0.00 -0.09 -0.12 26 1 0.00 0.07 0.07 -0.00 -0.12 -0.05 -0.00 0.17 0.03 27 1 0.00 0.01 0.06 -0.00 0.20 0.04 0.00 -0.23 -0.06 28 1 0.00 -0.09 0.00 -0.00 0.01 -0.05 0.00 0.06 0.06 29 1 0.00 -0.01 -0.14 0.00 0.16 0.13 -0.00 -0.18 -0.08 30 1 0.00 -0.26 0.20 0.00 -0.09 -0.24 0.00 0.26 0.16 31 1 -0.00 -0.42 0.09 -0.00 0.11 -0.12 0.00 -0.03 0.00 32 8 0.00 0.00 -0.16 -0.00 0.27 -0.00 0.00 -0.00 -0.05 22 23 24 B2 A1 B1 Frequencies -- 635.3447 636.1286 682.0161 Red. masses -- 6.4304 6.4085 3.4819 Frc consts -- 1.5294 1.5279 0.9542 IR Inten -- 0.6210 0.0082 5.5335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.29 -0.00 -0.00 2 6 -0.00 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.00 0.00 3 6 0.00 0.00 -0.03 -0.00 -0.02 -0.04 -0.11 0.00 -0.00 4 6 -0.00 -0.03 -0.09 -0.00 -0.04 -0.09 -0.04 0.00 -0.00 5 6 0.00 -0.21 -0.07 0.00 -0.21 -0.05 0.08 -0.00 -0.00 6 6 -0.00 -0.11 0.22 -0.00 -0.10 0.23 -0.11 -0.00 -0.00 7 6 -0.00 0.03 0.10 0.00 0.05 0.09 0.10 -0.00 0.00 8 6 0.00 0.24 0.09 0.00 0.24 0.08 -0.11 0.00 0.00 9 6 -0.00 0.11 -0.19 -0.00 0.10 -0.20 0.10 0.00 0.00 10 1 0.00 -0.01 -0.20 -0.00 0.00 -0.21 0.20 0.00 0.00 11 1 0.00 0.18 0.17 0.00 0.16 0.17 -0.17 0.00 -0.00 12 1 0.00 -0.09 -0.19 -0.00 -0.07 -0.20 0.28 -0.00 -0.00 13 1 0.00 0.01 0.24 -0.00 -0.00 0.25 -0.13 0.00 -0.00 14 1 0.00 -0.14 -0.15 -0.00 -0.13 -0.15 0.23 -0.00 0.00 15 1 0.00 0.02 -0.03 -0.00 -0.02 -0.04 0.15 0.00 -0.00 16 1 -0.00 -0.05 -0.01 -0.00 -0.08 -0.02 -0.39 -0.00 0.00 17 6 -0.00 -0.02 0.02 -0.00 0.03 -0.02 -0.02 -0.00 -0.00 18 6 0.00 0.00 0.03 0.00 0.02 -0.04 -0.11 0.00 0.00 19 6 -0.00 -0.03 0.09 0.00 0.04 -0.09 -0.04 0.00 0.00 20 6 0.00 -0.21 0.07 0.00 0.21 -0.05 0.08 -0.00 0.00 21 6 0.00 -0.11 -0.22 -0.00 0.10 0.23 -0.11 -0.00 0.00 22 6 -0.00 0.03 -0.10 -0.00 -0.05 0.09 0.10 -0.00 -0.00 23 6 0.00 0.24 -0.09 0.00 -0.24 0.08 -0.11 0.00 -0.00 24 6 -0.00 0.11 0.19 -0.00 -0.10 -0.20 0.10 0.00 -0.00 25 1 -0.00 -0.01 0.20 0.00 -0.00 -0.21 0.20 -0.00 -0.00 26 1 -0.00 0.18 -0.17 0.00 -0.16 0.17 -0.17 0.00 0.00 27 1 -0.00 -0.09 0.19 0.00 0.07 -0.20 0.28 -0.00 -0.00 28 1 0.00 0.01 -0.24 0.00 0.00 0.25 -0.13 0.00 0.00 29 1 0.00 -0.14 0.15 0.00 0.13 -0.15 0.23 -0.00 -0.00 30 1 0.00 0.02 0.03 -0.00 0.02 -0.04 0.15 0.00 0.00 31 1 0.00 -0.05 0.01 0.00 0.08 -0.02 -0.39 -0.00 -0.00 32 8 0.00 -0.00 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 25 26 27 A2 B1 B2 Frequencies -- 698.8492 708.3996 741.7968 Red. masses -- 1.7912 1.5246 6.4918 Frc consts -- 0.5154 0.4508 2.1047 IR Inten -- 0.0000 86.7501 5.5278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.14 -0.00 -0.00 0.00 0.23 -0.00 2 6 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.19 -0.21 3 6 -0.01 0.00 0.00 -0.04 0.00 -0.00 -0.00 0.03 -0.02 4 6 -0.07 0.00 -0.00 0.04 0.00 -0.00 -0.00 -0.10 0.04 5 6 0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.12 6 6 -0.10 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 0.00 0.15 7 6 0.06 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.13 -0.05 8 6 -0.10 0.00 0.00 0.07 0.00 0.00 -0.00 -0.11 -0.11 9 6 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 -0.11 -0.12 10 1 0.36 -0.00 0.00 -0.32 0.00 0.00 -0.00 -0.01 -0.11 11 1 0.09 0.00 -0.00 -0.22 0.00 -0.00 -0.00 -0.24 0.06 12 1 0.42 -0.00 0.00 -0.38 -0.00 0.00 -0.00 0.13 -0.05 13 1 0.11 0.00 -0.00 -0.22 0.00 -0.00 -0.00 -0.18 0.13 14 1 0.37 -0.00 0.00 -0.31 -0.00 0.00 -0.00 0.08 0.01 15 1 -0.00 0.00 0.00 0.10 0.00 -0.00 0.00 -0.15 -0.02 16 1 -0.05 0.00 0.00 -0.16 -0.00 0.00 -0.00 0.20 -0.21 17 6 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.19 0.21 18 6 0.01 -0.00 0.00 -0.04 0.00 0.00 -0.00 0.03 0.02 19 6 0.07 -0.00 -0.00 0.04 0.00 0.00 -0.00 -0.10 -0.04 20 6 -0.05 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.12 21 6 0.10 0.00 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.15 22 6 -0.06 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.13 0.05 23 6 0.10 -0.00 0.00 0.07 0.00 -0.00 0.00 -0.11 0.11 24 6 -0.06 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.11 0.12 25 1 -0.36 0.00 -0.00 -0.32 0.00 -0.00 -0.00 -0.01 0.11 26 1 -0.09 -0.00 -0.00 -0.22 0.00 0.00 -0.00 -0.24 -0.06 27 1 -0.42 -0.00 -0.00 -0.38 -0.00 -0.00 -0.00 0.13 0.05 28 1 -0.11 -0.00 0.00 -0.22 0.00 0.00 -0.00 -0.18 -0.13 29 1 -0.37 -0.00 0.00 -0.31 -0.00 -0.00 -0.00 0.08 -0.01 30 1 0.00 0.00 0.00 0.10 0.00 0.00 0.00 -0.15 0.02 31 1 0.05 -0.00 -0.00 -0.16 -0.00 -0.00 -0.00 0.20 0.21 32 8 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.20 -0.00 28 29 30 A2 B1 A1 Frequencies -- 760.7186 783.9227 841.9392 Red. masses -- 1.6690 2.3796 5.0707 Frc consts -- 0.5691 0.8616 2.1178 IR Inten -- 0.0000 59.0476 0.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.16 0.00 -0.00 -0.00 0.00 0.05 2 6 -0.05 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.13 -0.03 3 6 0.03 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.18 -0.14 4 6 0.11 0.00 -0.00 0.16 -0.00 0.00 -0.00 0.03 -0.02 5 6 -0.07 -0.00 -0.00 -0.07 0.00 0.00 -0.00 0.01 0.15 6 6 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.04 0.18 7 6 -0.08 -0.00 0.00 -0.10 0.00 -0.00 0.00 0.08 -0.04 8 6 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.14 -0.10 9 6 -0.06 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.08 -0.08 10 1 0.09 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.05 -0.08 11 1 0.39 0.00 -0.00 0.38 -0.00 0.00 -0.00 -0.26 0.04 12 1 0.32 -0.00 -0.00 0.36 0.00 -0.00 -0.00 0.07 -0.05 13 1 0.37 0.00 -0.00 0.39 -0.00 0.00 0.00 -0.26 0.16 14 1 0.07 -0.00 -0.00 0.01 0.00 0.00 0.00 0.02 0.15 15 1 -0.15 0.00 0.00 -0.05 0.00 -0.00 -0.00 0.29 -0.14 16 1 0.20 -0.00 0.00 -0.06 0.00 -0.00 0.00 0.08 -0.03 17 6 0.05 -0.00 -0.00 -0.04 0.00 0.00 0.00 -0.13 -0.03 18 6 -0.03 -0.00 -0.00 -0.04 0.00 0.00 -0.00 -0.18 -0.14 19 6 -0.11 0.00 0.00 0.16 -0.00 -0.00 0.00 -0.03 -0.02 20 6 0.07 0.00 0.00 -0.07 -0.00 -0.00 -0.00 -0.01 0.15 21 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.04 0.18 22 6 0.08 -0.00 -0.00 -0.10 0.00 0.00 0.00 -0.08 -0.04 23 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.14 -0.10 24 6 0.06 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.08 -0.08 25 1 -0.09 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.05 -0.08 26 1 -0.39 0.00 0.00 0.38 -0.00 -0.00 -0.00 0.26 0.04 27 1 -0.32 -0.00 -0.00 0.36 0.00 0.00 -0.00 -0.07 -0.05 28 1 -0.37 0.00 0.00 0.39 -0.00 -0.00 0.00 0.26 0.16 29 1 -0.07 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.15 30 1 0.15 0.00 -0.00 -0.05 0.00 0.00 0.00 -0.29 -0.14 31 1 -0.20 -0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.08 -0.03 32 8 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.05 31 32 33 A2 B1 A2 Frequencies -- 846.3610 848.0905 864.9914 Red. masses -- 1.3137 1.2670 1.6620 Frc consts -- 0.5544 0.5369 0.7327 IR Inten -- 0.0000 0.5758 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.11 0.00 -0.00 3 6 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.10 -0.00 0.00 4 6 -0.03 -0.00 0.00 0.01 -0.00 0.00 -0.07 -0.00 0.00 5 6 0.06 -0.00 -0.00 -0.06 -0.00 -0.00 -0.02 -0.00 -0.00 6 6 0.04 0.00 -0.00 -0.05 0.00 -0.00 -0.02 0.00 -0.00 7 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.00 8 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 9 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 10 1 0.38 0.00 0.00 -0.36 0.00 0.00 -0.00 0.00 0.00 11 1 0.30 0.00 -0.00 -0.34 0.00 -0.00 -0.22 0.00 0.00 12 1 -0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.18 -0.00 0.00 13 1 -0.35 0.00 -0.00 0.33 0.00 -0.00 0.04 0.00 -0.00 14 1 -0.34 -0.00 -0.00 0.37 -0.00 -0.00 0.23 0.00 -0.00 15 1 -0.05 -0.00 0.00 0.01 -0.00 0.00 -0.16 -0.00 0.00 16 1 0.14 0.00 -0.00 -0.01 -0.00 0.00 0.56 0.00 -0.00 17 6 0.03 0.00 -0.00 0.01 0.00 0.00 0.11 0.00 0.00 18 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.00 -0.00 19 6 0.03 0.00 -0.00 0.01 0.00 0.00 0.07 -0.00 -0.00 20 6 -0.06 0.00 -0.00 -0.06 0.00 -0.00 0.02 0.00 0.00 21 6 -0.04 -0.00 -0.00 -0.05 -0.00 -0.00 0.02 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.00 23 6 0.05 -0.00 0.00 0.05 -0.00 0.00 -0.02 0.00 -0.00 24 6 0.05 -0.00 0.00 0.05 -0.00 0.00 -0.02 0.00 -0.00 25 1 -0.38 0.00 0.00 -0.36 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.30 -0.00 0.00 -0.34 -0.00 -0.00 0.22 0.00 -0.00 27 1 0.03 0.00 -0.00 -0.02 0.00 0.00 0.18 -0.00 0.00 28 1 0.35 -0.00 -0.00 0.33 -0.00 -0.00 -0.04 0.00 0.00 29 1 0.34 0.00 -0.00 0.37 0.00 -0.00 -0.23 -0.00 0.00 30 1 0.05 0.00 0.00 0.01 0.00 0.00 0.16 -0.00 -0.00 31 1 -0.14 0.00 -0.00 -0.01 0.00 0.00 -0.56 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 35 36 B2 B1 A2 Frequencies -- 875.6419 908.5577 932.5918 Red. masses -- 3.7141 2.0185 1.4454 Frc consts -- 1.6779 0.9817 0.7406 IR Inten -- 5.9288 17.2420 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.00 0.15 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.06 -0.16 -0.15 0.00 -0.00 -0.02 0.00 -0.00 3 6 -0.00 -0.12 0.17 0.09 0.00 -0.00 0.02 -0.00 0.00 4 6 0.00 -0.04 0.03 -0.02 -0.00 -0.00 -0.06 -0.00 0.00 5 6 0.00 -0.02 -0.12 -0.03 0.00 0.00 0.07 0.00 0.00 6 6 0.00 0.03 -0.13 -0.00 -0.00 0.00 -0.01 0.00 -0.00 7 6 -0.00 -0.04 0.03 0.04 -0.00 0.00 -0.07 -0.00 0.00 8 6 -0.00 0.08 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.04 0.02 -0.02 -0.00 -0.00 0.07 0.00 -0.00 10 1 -0.00 0.02 0.02 0.17 -0.00 -0.00 -0.39 0.00 -0.00 11 1 0.00 0.14 -0.01 -0.09 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 -0.03 0.06 -0.22 0.00 0.00 0.39 -0.00 0.00 13 1 -0.00 0.20 -0.11 -0.00 -0.00 0.00 0.05 0.00 -0.00 14 1 -0.00 0.01 -0.16 0.19 0.00 0.00 -0.36 0.00 -0.00 15 1 0.00 -0.39 0.17 -0.18 0.00 -0.00 0.10 -0.00 0.00 16 1 -0.00 0.26 -0.17 0.55 0.00 -0.00 0.18 0.00 -0.00 17 6 -0.00 0.06 0.16 -0.15 -0.00 -0.00 0.02 -0.00 -0.00 18 6 0.00 -0.12 -0.17 0.09 0.00 0.00 -0.02 0.00 0.00 19 6 -0.00 -0.04 -0.03 -0.02 0.00 0.00 0.06 0.00 -0.00 20 6 0.00 -0.02 0.12 -0.03 0.00 -0.00 -0.07 0.00 -0.00 21 6 -0.00 0.03 0.13 -0.00 -0.00 -0.00 0.01 -0.00 0.00 22 6 0.00 -0.04 -0.03 0.04 -0.00 0.00 0.07 -0.00 -0.00 23 6 -0.00 0.08 -0.06 0.01 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.04 -0.02 -0.02 -0.00 0.00 -0.07 -0.00 0.00 25 1 -0.00 0.02 -0.02 0.17 -0.00 0.00 0.39 -0.00 0.00 26 1 -0.00 0.14 0.01 -0.09 -0.00 0.00 0.00 0.00 0.00 27 1 -0.00 -0.03 -0.06 -0.22 -0.00 -0.00 -0.39 -0.00 -0.00 28 1 0.00 0.20 0.11 -0.00 -0.00 -0.00 -0.05 -0.00 0.00 29 1 0.00 0.01 0.16 0.19 0.00 -0.00 0.36 -0.00 -0.00 30 1 -0.00 -0.39 -0.17 -0.18 0.00 0.00 -0.10 0.00 0.00 31 1 0.00 0.26 0.17 0.55 -0.00 -0.00 -0.18 0.00 -0.00 32 8 -0.00 -0.06 -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 37 38 39 B1 A2 B1 Frequencies -- 934.0980 978.8841 979.0581 Red. masses -- 1.5006 1.3786 1.3797 Frc consts -- 0.7715 0.7783 0.7792 IR Inten -- 0.3544 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.05 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 3 6 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.07 0.00 -0.00 0.06 -0.00 -0.00 0.06 0.00 0.00 6 6 0.01 0.00 -0.00 -0.07 0.00 -0.00 -0.07 -0.00 0.00 7 6 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.07 0.00 0.00 0.07 -0.00 -0.00 9 6 -0.07 0.00 -0.00 -0.06 -0.00 -0.00 -0.06 0.00 0.00 10 1 0.38 0.00 -0.00 0.33 0.00 -0.00 0.33 -0.00 0.00 11 1 0.01 0.00 0.00 -0.36 -0.00 0.00 -0.36 0.00 -0.00 12 1 -0.38 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.06 0.00 -0.00 0.38 0.00 -0.00 0.38 -0.00 0.00 14 1 0.35 0.00 -0.00 -0.32 0.00 -0.00 -0.32 -0.00 0.00 15 1 -0.06 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 16 1 -0.25 0.00 -0.00 -0.04 0.00 -0.00 -0.05 -0.00 0.00 17 6 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 6 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.07 -0.00 0.00 -0.06 0.00 -0.00 0.06 -0.00 0.00 21 6 0.01 0.00 0.00 0.07 -0.00 -0.00 -0.07 0.00 0.00 22 6 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.07 -0.00 0.00 0.07 0.00 -0.00 24 6 -0.07 -0.00 0.00 0.06 0.00 -0.00 -0.06 -0.00 0.00 25 1 0.38 -0.00 0.00 -0.33 0.00 -0.00 0.33 0.00 0.00 26 1 0.01 0.00 0.00 0.36 0.00 0.00 -0.36 -0.00 -0.00 27 1 -0.38 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.06 0.00 0.00 -0.38 -0.00 -0.00 0.38 0.00 0.00 29 1 0.35 0.00 -0.00 0.32 -0.00 -0.00 -0.32 0.00 0.00 30 1 -0.06 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 31 1 -0.25 0.00 0.00 0.04 -0.00 -0.00 -0.05 0.00 0.00 32 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 41 42 A1 A2 B1 Frequencies -- 979.4211 997.0849 997.3352 Red. masses -- 4.3602 1.2992 1.3020 Frc consts -- 2.4643 0.7610 0.7630 IR Inten -- 0.4783 0.0000 1.6808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.13 0.00 0.00 0.00 0.01 -0.00 -0.00 2 6 0.00 0.17 -0.25 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 0.10 0.02 -0.00 0.00 0.01 0.00 -0.00 4 6 0.00 -0.01 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.02 -0.05 -0.02 -0.00 -0.00 -0.03 0.00 0.00 6 6 -0.00 0.01 -0.04 0.06 0.00 -0.00 0.06 -0.00 0.00 7 6 0.00 -0.01 0.02 -0.07 0.00 -0.00 -0.07 -0.00 0.00 8 6 0.00 0.00 0.00 0.06 -0.00 -0.00 0.06 -0.00 -0.00 9 6 -0.00 -0.00 -0.03 -0.02 -0.00 0.00 -0.02 0.00 -0.00 10 1 0.00 0.01 -0.03 0.16 -0.00 0.00 0.17 0.00 -0.00 11 1 -0.00 -0.01 0.02 -0.35 0.00 -0.00 -0.36 -0.00 0.00 12 1 -0.00 0.01 0.07 0.40 0.00 0.00 0.40 -0.00 0.00 13 1 0.00 0.09 -0.03 -0.35 -0.00 -0.00 -0.35 -0.00 -0.00 14 1 -0.00 0.03 -0.11 0.16 -0.00 -0.00 0.17 0.00 0.00 15 1 -0.00 -0.35 0.10 -0.16 -0.00 0.00 -0.12 0.00 -0.00 16 1 -0.00 0.36 -0.26 -0.08 0.00 -0.00 -0.06 -0.00 0.00 17 6 0.00 -0.17 -0.25 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.01 0.10 -0.02 0.00 0.00 0.01 -0.00 -0.00 19 6 0.00 0.01 0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.02 -0.05 0.02 0.00 -0.00 -0.03 -0.00 0.00 21 6 -0.00 -0.01 -0.04 -0.06 -0.00 0.00 0.06 0.00 -0.00 22 6 0.00 0.01 0.02 0.07 -0.00 -0.00 -0.07 0.00 0.00 23 6 0.00 -0.00 0.00 -0.06 -0.00 -0.00 0.06 0.00 0.00 24 6 -0.00 0.00 -0.03 0.02 0.00 0.00 -0.02 -0.00 -0.00 25 1 0.00 -0.01 -0.03 -0.16 0.00 0.00 0.17 -0.00 -0.00 26 1 -0.00 0.01 0.02 0.35 -0.00 -0.00 -0.36 0.00 0.00 27 1 -0.00 -0.01 0.07 -0.40 -0.00 -0.00 0.40 0.00 0.00 28 1 0.00 -0.09 -0.03 0.35 -0.00 0.00 -0.35 0.00 -0.00 29 1 -0.00 -0.03 -0.11 -0.16 0.00 -0.00 0.17 -0.00 0.00 30 1 -0.00 0.35 0.10 0.16 0.00 0.00 -0.12 -0.00 -0.00 31 1 -0.00 -0.36 -0.26 0.08 -0.00 -0.00 -0.06 0.00 0.00 32 8 -0.00 0.00 0.23 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 43 44 45 B2 A1 A2 Frequencies -- 1018.1938 1019.4712 1019.9706 Red. masses -- 6.1210 6.2403 1.1869 Frc consts -- 3.7388 3.8212 0.7275 IR Inten -- 14.8222 0.0091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.02 -0.00 0.02 0.00 -0.01 -0.00 0.00 3 6 0.00 0.01 -0.02 -0.00 0.03 -0.02 -0.08 -0.00 0.00 4 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.02 0.00 -0.00 5 6 0.00 -0.21 -0.17 -0.00 -0.21 -0.18 -0.01 0.00 0.00 6 6 -0.00 -0.01 0.03 0.00 -0.01 0.04 0.01 0.00 -0.00 7 6 0.00 0.25 -0.11 -0.00 0.26 -0.11 -0.01 -0.00 0.00 8 6 -0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.01 0.00 0.00 9 6 0.00 -0.04 0.28 -0.00 -0.04 0.28 -0.02 0.00 -0.00 10 1 -0.00 0.00 0.29 0.00 0.00 0.30 0.12 -0.00 -0.00 11 1 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.08 0.00 0.00 12 1 -0.00 0.26 -0.12 0.00 0.26 -0.12 0.06 -0.00 0.00 13 1 0.00 -0.03 0.02 -0.00 -0.03 0.03 -0.07 0.00 -0.00 14 1 -0.00 -0.18 -0.23 0.00 -0.17 -0.24 0.08 0.00 0.00 15 1 -0.00 -0.01 -0.02 0.00 0.00 -0.02 0.59 0.00 0.00 16 1 -0.00 -0.11 0.03 0.00 -0.00 0.00 0.33 -0.00 0.00 17 6 -0.00 -0.00 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 18 6 0.00 0.01 0.02 0.00 -0.03 -0.02 0.08 0.00 0.00 19 6 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.00 20 6 0.00 -0.21 0.17 0.00 0.21 -0.18 0.01 -0.00 0.00 21 6 -0.00 -0.01 -0.03 -0.00 0.01 0.04 -0.01 -0.00 -0.00 22 6 0.00 0.25 0.11 0.00 -0.26 -0.11 0.01 0.00 0.00 23 6 -0.00 -0.02 0.02 -0.00 0.03 -0.03 -0.01 -0.00 0.00 24 6 0.00 -0.04 -0.28 0.00 0.04 0.28 0.02 -0.00 -0.00 25 1 -0.00 0.00 -0.29 -0.00 -0.00 0.30 -0.12 0.00 -0.00 26 1 0.00 -0.01 0.01 0.00 0.02 -0.03 0.08 -0.00 0.00 27 1 -0.00 0.26 0.12 -0.00 -0.26 -0.12 -0.06 0.00 0.00 28 1 0.00 -0.03 -0.02 0.00 0.03 0.03 0.07 -0.00 -0.00 29 1 -0.00 -0.18 0.23 -0.00 0.17 -0.24 -0.08 -0.00 0.00 30 1 -0.00 -0.01 0.02 -0.00 -0.00 -0.02 -0.59 -0.00 0.00 31 1 -0.00 -0.11 -0.03 -0.00 0.00 0.00 -0.33 0.00 0.00 32 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 46 47 48 B1 B2 A1 Frequencies -- 1028.2892 1047.8173 1048.8978 Red. masses -- 1.1828 2.2522 2.1911 Frc consts -- 0.7369 1.4569 1.4203 IR Inten -- 52.6972 0.0016 0.9132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 3 6 -0.08 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 4 6 0.02 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 5 6 -0.01 -0.00 -0.00 0.00 0.01 -0.06 -0.00 0.01 -0.06 6 6 0.01 0.00 0.00 -0.00 0.04 0.14 0.00 0.04 0.13 7 6 -0.00 0.00 -0.00 0.00 -0.09 0.03 0.00 -0.09 0.03 8 6 0.01 -0.00 -0.00 -0.00 -0.07 -0.12 -0.00 -0.06 -0.11 9 6 -0.02 -0.00 0.00 0.00 0.05 0.04 0.00 0.05 0.03 10 1 0.10 0.00 0.00 -0.00 0.28 0.07 -0.00 0.29 0.06 11 1 -0.06 0.00 -0.00 0.00 0.09 -0.34 0.00 0.10 -0.34 12 1 0.04 0.00 -0.00 -0.00 -0.10 0.03 -0.00 -0.11 0.03 13 1 -0.05 0.00 0.00 0.00 0.30 0.18 -0.00 0.31 0.17 14 1 0.07 -0.00 -0.00 -0.00 0.17 -0.27 0.00 0.17 -0.26 15 1 0.60 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 16 1 0.34 -0.00 0.00 -0.00 0.07 -0.02 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 18 6 -0.08 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 19 6 0.02 0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.00 20 6 -0.01 -0.00 0.00 0.00 0.01 0.06 -0.00 -0.01 -0.06 21 6 0.01 0.00 -0.00 -0.00 0.04 -0.14 0.00 -0.04 0.13 22 6 -0.00 0.00 0.00 0.00 -0.09 -0.03 -0.00 0.09 0.03 23 6 0.01 -0.00 0.00 -0.00 -0.07 0.12 -0.00 0.06 -0.11 24 6 -0.02 -0.00 -0.00 0.00 0.05 -0.04 0.00 -0.05 0.03 25 1 0.10 0.00 -0.00 -0.00 0.28 -0.07 -0.00 -0.29 0.06 26 1 -0.06 0.00 0.00 0.00 0.09 0.34 -0.00 -0.10 -0.34 27 1 0.04 0.00 0.00 -0.00 -0.10 -0.03 0.00 0.11 0.03 28 1 -0.05 0.00 -0.00 0.00 0.30 -0.18 -0.00 -0.31 0.17 29 1 0.07 -0.00 0.00 -0.00 0.17 0.27 0.00 -0.17 -0.26 30 1 0.60 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 31 1 0.34 -0.00 -0.00 -0.00 0.07 0.02 0.00 0.00 0.00 32 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 50 51 B2 A1 B2 Frequencies -- 1100.1737 1104.6629 1107.7485 Red. masses -- 1.7547 1.6198 2.3031 Frc consts -- 1.2514 1.1646 1.6651 IR Inten -- 260.3026 8.9385 266.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 0.00 0.00 -0.00 0.00 0.23 0.00 2 6 -0.00 -0.03 0.04 0.00 -0.01 0.00 -0.00 -0.02 0.06 3 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.01 4 6 -0.00 -0.01 0.04 -0.00 0.04 0.03 0.00 -0.09 -0.01 5 6 0.00 -0.05 -0.01 0.00 -0.08 -0.01 0.00 0.08 0.01 6 6 -0.00 0.02 -0.04 -0.00 0.01 -0.04 0.00 0.01 0.03 7 6 0.00 0.00 0.05 -0.00 0.03 0.06 -0.00 -0.05 -0.04 8 6 0.00 -0.04 -0.02 -0.00 -0.06 -0.03 -0.00 0.07 0.02 9 6 0.00 0.05 -0.05 -0.00 0.06 -0.06 0.00 -0.04 0.04 10 1 -0.00 0.29 -0.02 -0.00 0.31 -0.03 0.00 -0.18 0.03 11 1 0.00 -0.09 0.04 0.00 -0.18 0.11 0.00 0.20 -0.14 12 1 -0.00 0.10 0.28 0.00 0.16 0.37 0.00 -0.16 -0.31 13 1 0.00 0.19 -0.02 -0.00 0.17 -0.03 -0.00 -0.06 0.02 14 1 -0.00 -0.16 0.13 -0.00 -0.26 0.22 -0.00 0.25 -0.21 15 1 -0.00 -0.13 -0.00 0.00 -0.06 -0.00 0.00 -0.04 -0.01 16 1 -0.00 -0.42 0.08 0.00 -0.13 0.01 0.00 -0.32 0.09 17 6 -0.00 -0.03 -0.04 -0.00 0.01 0.00 -0.00 -0.02 -0.06 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.01 19 6 -0.00 -0.01 -0.04 0.00 -0.04 0.03 0.00 -0.09 0.01 20 6 0.00 -0.05 0.01 -0.00 0.08 -0.01 -0.00 0.08 -0.01 21 6 -0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 -0.03 22 6 -0.00 0.00 -0.05 0.00 -0.03 0.06 0.00 -0.05 0.04 23 6 0.00 -0.04 0.02 -0.00 0.06 -0.03 -0.00 0.07 -0.02 24 6 0.00 0.05 0.05 0.00 -0.06 -0.06 0.00 -0.04 -0.04 25 1 0.00 0.29 0.02 -0.00 -0.31 -0.03 -0.00 -0.18 -0.03 26 1 -0.00 -0.09 -0.04 0.00 0.18 0.11 0.00 0.20 0.14 27 1 -0.00 0.10 -0.28 0.00 -0.16 0.37 0.00 -0.16 0.31 28 1 0.00 0.19 0.02 -0.00 -0.17 -0.03 -0.00 -0.06 -0.02 29 1 -0.00 -0.16 -0.13 0.00 0.26 0.22 0.00 0.25 0.21 30 1 -0.00 -0.13 0.00 0.00 0.06 -0.00 -0.00 -0.04 0.01 31 1 -0.00 -0.42 -0.08 0.00 0.13 0.01 -0.00 -0.32 -0.09 32 8 -0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 0.00 52 53 54 B2 A1 B2 Frequencies -- 1185.1270 1185.1403 1204.4653 Red. masses -- 1.1337 1.1327 1.1823 Frc consts -- 0.9382 0.9373 1.0106 IR Inten -- 1.8839 0.0164 34.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 4 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.05 0.01 5 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 6 6 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.02 7 6 0.00 0.02 0.05 -0.00 0.02 0.05 0.00 -0.01 0.00 8 6 -0.00 0.03 -0.03 0.00 0.03 -0.03 -0.00 -0.01 0.03 9 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.01 10 1 -0.00 -0.12 -0.02 -0.00 -0.13 -0.02 -0.00 0.42 0.06 11 1 0.00 0.23 -0.29 -0.00 0.23 -0.29 0.00 -0.16 0.23 12 1 -0.00 0.18 0.43 0.00 0.18 0.43 -0.00 0.00 0.03 13 1 0.00 -0.32 -0.04 0.00 -0.32 -0.04 0.00 -0.30 -0.05 14 1 -0.00 0.07 -0.09 -0.00 0.07 -0.09 -0.00 0.21 -0.27 15 1 0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.13 -0.02 16 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.08 -0.01 17 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 20 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.02 21 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.03 0.02 22 6 -0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 -0.01 -0.00 23 6 -0.00 0.03 0.03 0.00 -0.03 -0.03 0.00 -0.01 -0.03 24 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.01 25 1 -0.00 -0.12 0.02 0.00 0.13 -0.02 0.00 0.42 -0.06 26 1 0.00 0.23 0.29 -0.00 -0.23 -0.29 -0.00 -0.16 -0.23 27 1 0.00 0.18 -0.43 -0.00 -0.18 0.43 0.00 0.00 -0.03 28 1 -0.00 -0.32 0.04 0.00 0.32 -0.04 -0.00 -0.30 0.05 29 1 0.00 0.07 0.09 0.00 -0.07 -0.09 0.00 0.21 0.27 30 1 0.00 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.13 0.02 31 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.08 0.01 32 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 55 56 57 A1 B2 A1 Frequencies -- 1205.2001 1226.9376 1229.4453 Red. masses -- 1.1726 1.8064 1.8640 Frc consts -- 1.0035 1.6021 1.6600 IR Inten -- 0.6632 16.1825 1.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 3 6 0.00 0.00 -0.02 -0.00 -0.00 0.06 -0.00 -0.01 0.06 4 6 -0.00 -0.05 0.01 0.00 0.15 -0.01 -0.00 0.15 -0.01 5 6 -0.00 0.02 -0.02 -0.00 0.04 -0.05 0.00 0.04 -0.05 6 6 -0.00 -0.03 -0.02 0.00 -0.05 0.04 -0.00 -0.05 0.04 7 6 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.03 0.00 -0.04 -0.01 0.00 -0.04 -0.02 9 6 -0.00 0.04 0.01 -0.00 0.01 -0.02 -0.00 0.01 -0.02 10 1 0.00 0.41 0.05 0.00 -0.16 -0.04 -0.00 -0.17 -0.05 11 1 -0.00 -0.16 0.23 -0.00 -0.19 0.18 0.00 -0.20 0.18 12 1 -0.00 0.00 0.03 -0.00 -0.02 -0.06 0.00 -0.02 -0.06 13 1 0.00 -0.31 -0.05 0.00 -0.29 0.01 0.00 -0.28 0.02 14 1 0.00 0.22 -0.27 0.00 0.12 -0.14 -0.00 0.10 -0.13 15 1 -0.00 0.13 -0.02 0.00 -0.39 0.07 0.00 -0.42 0.06 16 1 -0.00 0.08 -0.01 -0.00 -0.29 0.02 0.00 -0.26 0.02 17 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 -0.00 -0.02 0.00 -0.00 -0.06 -0.00 0.01 0.06 19 6 -0.00 0.05 0.01 -0.00 0.15 0.01 0.00 -0.15 -0.01 20 6 0.00 -0.02 -0.02 -0.00 0.04 0.05 0.00 -0.04 -0.05 21 6 -0.00 0.03 -0.02 0.00 -0.05 -0.04 -0.00 0.05 0.04 22 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 23 6 -0.00 0.01 0.03 0.00 -0.04 0.01 -0.00 0.04 -0.02 24 6 0.00 -0.04 0.01 -0.00 0.01 0.02 0.00 -0.01 -0.02 25 1 -0.00 -0.41 0.05 -0.00 -0.16 0.04 0.00 0.17 -0.05 26 1 0.00 0.16 0.23 0.00 -0.19 -0.18 -0.00 0.20 0.18 27 1 -0.00 -0.00 0.03 0.00 -0.02 0.06 -0.00 0.02 -0.06 28 1 0.00 0.31 -0.05 -0.00 -0.29 -0.01 0.00 0.28 0.02 29 1 -0.00 -0.22 -0.27 0.00 0.12 0.14 -0.00 -0.10 -0.13 30 1 -0.00 -0.13 -0.02 -0.00 -0.39 -0.07 0.00 0.42 0.06 31 1 0.00 -0.08 -0.01 -0.00 -0.29 -0.02 0.00 0.26 0.02 32 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 58 59 60 A1 B2 B2 Frequencies -- 1293.4328 1311.9657 1333.7697 Red. masses -- 2.2670 3.4584 1.6211 Frc consts -- 2.2346 3.5073 1.6991 IR Inten -- 0.0007 38.0144 15.9525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.12 -0.00 -0.00 -0.04 -0.00 2 6 -0.00 -0.08 -0.03 0.00 0.07 0.06 -0.00 -0.02 -0.09 3 6 -0.00 -0.10 0.04 0.00 0.08 -0.10 -0.00 0.05 0.07 4 6 0.00 0.08 -0.14 -0.00 -0.04 0.20 -0.00 -0.00 0.05 5 6 -0.00 -0.01 0.02 -0.00 0.02 -0.05 0.00 0.02 -0.03 6 6 0.00 0.02 0.04 -0.00 -0.07 -0.05 -0.00 -0.03 -0.01 7 6 0.00 -0.00 -0.03 -0.00 0.02 0.07 -0.00 0.02 0.03 8 6 0.00 -0.06 0.02 0.00 0.08 -0.06 0.00 0.02 -0.02 9 6 0.00 0.07 0.02 0.00 -0.10 -0.04 -0.00 -0.05 -0.00 10 1 -0.00 -0.03 0.01 -0.00 -0.03 -0.03 0.00 0.02 0.01 11 1 0.00 -0.03 -0.01 0.00 -0.05 0.10 -0.00 0.00 0.00 12 1 -0.00 0.04 0.08 0.00 -0.04 -0.09 -0.00 -0.03 -0.08 13 1 0.00 -0.20 0.02 0.00 0.32 -0.01 -0.00 0.06 0.00 14 1 0.00 -0.14 0.21 0.00 0.16 -0.24 -0.00 0.00 -0.00 15 1 0.00 0.27 0.04 -0.00 -0.40 -0.11 0.00 0.53 0.08 16 1 0.00 0.50 -0.08 -0.00 0.02 0.06 0.00 -0.41 -0.07 17 6 0.00 0.08 -0.03 -0.00 0.07 -0.06 0.00 -0.02 0.09 18 6 -0.00 0.10 0.04 -0.00 0.08 0.10 -0.00 0.05 -0.07 19 6 -0.00 -0.08 -0.14 -0.00 -0.04 -0.20 0.00 -0.00 -0.05 20 6 0.00 0.01 0.02 0.00 0.02 0.05 -0.00 0.02 0.03 21 6 0.00 -0.02 0.04 0.00 -0.07 0.05 0.00 -0.03 0.01 22 6 -0.00 0.00 -0.03 -0.00 0.02 -0.07 0.00 0.02 -0.03 23 6 -0.00 0.06 0.02 0.00 0.08 0.06 -0.00 0.02 0.02 24 6 0.00 -0.07 0.02 0.00 -0.10 0.04 0.00 -0.05 0.00 25 1 -0.00 0.03 0.01 -0.00 -0.03 0.03 0.00 0.02 -0.01 26 1 -0.00 0.03 -0.01 -0.00 -0.05 -0.10 0.00 0.00 -0.00 27 1 -0.00 -0.04 0.08 -0.00 -0.04 0.09 0.00 -0.03 0.08 28 1 -0.00 0.20 0.02 -0.00 0.32 0.01 -0.00 0.06 -0.00 29 1 0.00 0.14 0.21 0.00 0.16 0.24 0.00 0.00 0.00 30 1 0.00 -0.27 0.04 0.00 -0.40 0.11 0.00 0.53 -0.08 31 1 -0.00 -0.50 -0.08 -0.00 0.02 -0.06 0.00 -0.41 0.07 32 8 0.00 -0.00 0.04 0.00 0.02 0.00 -0.00 0.00 0.00 61 62 63 A1 A1 B2 Frequencies -- 1341.2772 1352.4228 1357.4064 Red. masses -- 2.7802 1.5090 2.3608 Frc consts -- 2.9468 1.6262 2.5629 IR Inten -- 0.0823 0.0064 87.7825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.12 0.00 2 6 -0.00 -0.06 0.03 0.00 -0.03 -0.09 -0.00 -0.05 0.03 3 6 0.00 -0.04 -0.05 0.00 0.01 0.08 0.00 -0.08 -0.01 4 6 0.00 0.07 0.12 0.00 0.01 -0.00 -0.00 0.06 -0.00 5 6 -0.00 0.06 -0.07 -0.00 0.04 -0.03 0.00 0.08 -0.08 6 6 0.00 -0.11 -0.01 0.00 -0.02 0.01 0.00 -0.07 0.01 7 6 0.00 0.04 0.09 0.00 0.02 0.04 -0.00 0.04 0.09 8 6 -0.00 0.06 -0.09 0.00 0.01 -0.02 -0.00 0.03 -0.06 9 6 0.00 -0.09 -0.01 0.00 -0.04 0.00 0.00 -0.08 0.00 10 1 0.00 -0.01 -0.00 -0.00 0.12 0.03 0.00 0.26 0.05 11 1 -0.00 -0.13 0.14 0.00 0.03 -0.04 0.00 -0.01 -0.01 12 1 -0.00 -0.04 -0.10 0.00 -0.05 -0.11 -0.00 -0.08 -0.19 13 1 -0.00 0.18 0.02 0.00 -0.07 0.00 -0.00 -0.10 0.01 14 1 0.00 -0.03 0.03 -0.00 -0.09 0.13 -0.00 -0.23 0.32 15 1 0.00 0.18 -0.05 -0.00 0.49 0.09 -0.00 0.12 -0.02 16 1 0.00 0.55 -0.02 -0.00 -0.41 -0.06 0.00 0.39 -0.00 17 6 0.00 0.06 0.03 -0.00 0.03 -0.09 -0.00 -0.05 -0.03 18 6 -0.00 0.04 -0.05 -0.00 -0.01 0.08 0.00 -0.08 0.01 19 6 0.00 -0.07 0.12 0.00 -0.01 -0.00 -0.00 0.06 0.00 20 6 0.00 -0.06 -0.07 0.00 -0.04 -0.03 -0.00 0.08 0.08 21 6 -0.00 0.11 -0.01 -0.00 0.02 0.01 0.00 -0.07 -0.01 22 6 0.00 -0.04 0.09 0.00 -0.02 0.04 -0.00 0.04 -0.09 23 6 0.00 -0.06 -0.09 0.00 -0.01 -0.02 -0.00 0.03 0.06 24 6 -0.00 0.09 -0.01 -0.00 0.04 0.00 0.00 -0.08 -0.00 25 1 0.00 0.01 -0.00 0.00 -0.12 0.03 0.00 0.26 -0.05 26 1 -0.00 0.13 0.14 -0.00 -0.03 -0.04 0.00 -0.01 0.01 27 1 -0.00 0.04 -0.10 -0.00 0.05 -0.11 -0.00 -0.08 0.19 28 1 0.00 -0.18 0.02 0.00 0.07 0.00 0.00 -0.10 -0.01 29 1 -0.00 0.03 0.03 0.00 0.09 0.13 -0.00 -0.23 -0.32 30 1 -0.00 -0.18 -0.05 0.00 -0.49 0.09 -0.00 0.12 0.02 31 1 -0.00 -0.55 -0.02 0.00 0.41 -0.06 0.00 0.39 0.00 32 8 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 -0.02 -0.00 64 65 66 A1 B2 A1 Frequencies -- 1367.6937 1371.4379 1484.1468 Red. masses -- 1.3353 1.4873 2.1901 Frc consts -- 1.4716 1.6482 2.8423 IR Inten -- 5.2514 194.0992 21.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.09 -0.00 -0.00 -0.00 0.01 2 6 -0.00 0.04 0.03 0.00 0.07 -0.00 0.00 0.04 0.00 3 6 -0.00 -0.01 -0.01 -0.00 0.04 0.01 -0.00 -0.02 0.02 4 6 0.00 -0.02 -0.05 0.00 -0.05 -0.06 -0.00 -0.04 -0.10 5 6 -0.00 0.04 -0.03 -0.00 0.02 -0.02 -0.00 0.08 0.01 6 6 -0.00 0.00 0.01 0.00 0.03 0.00 -0.00 -0.09 0.04 7 6 -0.00 0.02 0.05 0.00 0.01 0.03 0.00 -0.04 -0.07 8 6 0.00 0.00 0.01 -0.00 -0.01 0.03 0.00 0.10 -0.05 9 6 -0.00 -0.05 0.01 -0.00 -0.04 0.00 -0.00 -0.03 0.07 10 1 0.00 0.37 0.06 0.00 0.35 0.05 -0.00 0.08 0.09 11 1 -0.00 0.13 -0.15 0.00 0.17 -0.19 0.00 -0.17 0.31 12 1 -0.00 -0.08 -0.18 0.00 -0.07 -0.17 0.00 0.16 0.40 13 1 -0.00 -0.22 -0.02 0.00 -0.22 -0.03 0.00 0.25 0.10 14 1 -0.00 -0.21 0.29 0.00 -0.16 0.22 0.00 -0.03 0.16 15 1 0.00 -0.30 -0.02 -0.00 -0.27 0.01 0.00 -0.08 0.02 16 1 0.00 0.06 0.03 -0.00 -0.24 0.02 0.00 -0.10 0.01 17 6 0.00 -0.04 0.03 0.00 0.07 0.00 0.00 -0.04 0.00 18 6 0.00 0.01 -0.01 -0.00 0.04 -0.01 -0.00 0.02 0.02 19 6 -0.00 0.02 -0.05 0.00 -0.05 0.06 -0.00 0.04 -0.10 20 6 -0.00 -0.04 -0.03 -0.00 0.02 0.02 0.00 -0.08 0.01 21 6 -0.00 -0.00 0.01 0.00 0.03 -0.00 -0.00 0.09 0.04 22 6 -0.00 -0.02 0.05 -0.00 0.01 -0.03 -0.00 0.04 -0.07 23 6 0.00 -0.00 0.01 0.00 -0.01 -0.03 0.00 -0.10 -0.05 24 6 0.00 0.05 0.01 -0.00 -0.04 -0.00 0.00 0.03 0.07 25 1 -0.00 -0.37 0.06 0.00 0.35 -0.05 -0.00 -0.08 0.09 26 1 -0.00 -0.13 -0.15 0.00 0.17 0.19 0.00 0.17 0.31 27 1 0.00 0.08 -0.18 0.00 -0.07 0.17 -0.00 -0.16 0.40 28 1 0.00 0.22 -0.02 -0.00 -0.22 0.03 -0.00 -0.25 0.10 29 1 0.00 0.21 0.29 -0.00 -0.16 -0.22 -0.00 0.03 0.16 30 1 -0.00 0.30 -0.02 -0.00 -0.27 -0.01 -0.00 0.08 0.02 31 1 -0.00 -0.06 0.03 -0.00 -0.24 -0.02 -0.00 0.10 0.01 32 8 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 67 68 69 B2 A1 B2 Frequencies -- 1484.8010 1531.1662 1531.4302 Red. masses -- 2.1956 2.1544 2.1657 Frc consts -- 2.8519 2.9759 2.9925 IR Inten -- 39.5887 0.5879 22.4322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 2 6 0.00 0.04 -0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.01 -0.02 4 6 -0.00 -0.04 -0.10 -0.00 -0.09 0.05 0.00 -0.09 0.05 5 6 -0.00 0.07 0.01 -0.00 0.01 -0.08 0.00 0.01 -0.08 6 6 -0.00 -0.09 0.04 -0.00 0.11 0.03 -0.00 0.11 0.03 7 6 -0.00 -0.04 -0.07 -0.00 -0.06 0.04 -0.00 -0.06 0.04 8 6 0.00 0.10 -0.05 0.00 0.03 -0.09 -0.00 0.03 -0.09 9 6 -0.00 -0.03 0.07 -0.00 0.08 0.04 -0.00 0.08 0.04 10 1 -0.00 0.08 0.09 0.00 -0.34 -0.01 -0.00 -0.33 -0.01 11 1 0.00 -0.17 0.31 0.00 -0.22 0.22 -0.00 -0.22 0.22 12 1 0.00 0.16 0.40 -0.00 -0.09 -0.00 -0.00 -0.09 -0.00 13 1 0.00 0.25 0.09 -0.00 -0.36 -0.02 -0.00 -0.36 -0.02 14 1 0.00 -0.03 0.16 -0.00 -0.23 0.21 -0.00 -0.23 0.21 15 1 -0.00 -0.09 0.02 -0.00 0.05 -0.02 -0.00 0.05 -0.02 16 1 -0.00 -0.11 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 17 6 -0.00 0.04 0.00 -0.00 -0.02 0.00 -0.00 0.02 -0.00 18 6 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 0.01 0.02 19 6 0.00 -0.04 0.10 -0.00 0.09 0.05 0.00 -0.09 -0.05 20 6 0.00 0.07 -0.01 -0.00 -0.01 -0.08 0.00 0.01 0.08 21 6 -0.00 -0.09 -0.04 0.00 -0.11 0.03 -0.00 0.11 -0.03 22 6 -0.00 -0.04 0.07 -0.00 0.06 0.04 0.00 -0.06 -0.04 23 6 -0.00 0.10 0.05 0.00 -0.03 -0.09 -0.00 0.03 0.09 24 6 0.00 -0.03 -0.07 0.00 -0.08 0.04 -0.00 0.08 -0.04 25 1 0.00 0.08 -0.09 0.00 0.34 -0.01 -0.00 -0.33 0.01 26 1 0.00 -0.17 -0.31 0.00 0.22 0.22 0.00 -0.22 -0.22 27 1 0.00 0.16 -0.40 -0.00 0.09 -0.00 0.00 -0.09 0.00 28 1 0.00 0.25 -0.09 0.00 0.36 -0.02 -0.00 -0.36 0.02 29 1 0.00 -0.03 -0.16 0.00 0.23 0.21 -0.00 -0.23 -0.21 30 1 -0.00 -0.09 -0.02 -0.00 -0.05 -0.02 0.00 0.05 0.02 31 1 -0.00 -0.11 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 32 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 70 71 72 A1 B2 A1 Frequencies -- 1608.7837 1611.9700 1619.3982 Red. masses -- 5.5020 4.8612 6.2803 Frc consts -- 8.3901 7.4423 9.7038 IR Inten -- 38.3720 68.3544 89.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.20 -0.00 -0.03 -0.00 0.00 -0.00 0.30 2 6 -0.00 0.15 0.02 0.00 0.07 0.01 -0.00 0.14 0.01 3 6 0.00 -0.16 -0.02 0.00 -0.06 0.00 0.00 -0.18 -0.04 4 6 -0.00 -0.00 -0.14 0.00 -0.05 -0.16 -0.00 0.13 0.11 5 6 0.00 -0.04 0.13 0.00 -0.02 0.13 0.00 -0.06 -0.06 6 6 0.00 -0.05 -0.10 0.00 -0.09 -0.11 0.00 0.13 0.06 7 6 0.00 0.07 0.20 -0.00 0.10 0.22 -0.00 -0.09 -0.14 8 6 -0.00 -0.01 -0.13 -0.00 -0.03 -0.14 -0.00 0.06 0.06 9 6 -0.00 0.08 0.07 0.00 0.12 0.08 0.00 -0.15 -0.06 10 1 0.00 -0.17 0.04 0.00 -0.23 0.04 0.00 0.24 -0.01 11 1 -0.00 -0.15 0.03 -0.00 -0.16 0.01 -0.00 0.08 0.05 12 1 -0.00 -0.14 -0.31 -0.00 -0.15 -0.35 -0.00 0.06 0.23 13 1 0.00 0.07 -0.10 -0.00 0.13 -0.10 -0.00 -0.20 0.03 14 1 -0.00 0.19 -0.18 -0.00 0.19 -0.14 -0.00 -0.07 -0.05 15 1 -0.00 0.14 -0.02 -0.00 -0.01 0.00 -0.00 0.31 -0.05 16 1 -0.00 -0.15 0.06 -0.00 -0.14 0.03 0.00 -0.04 0.05 17 6 0.00 -0.15 0.02 0.00 0.07 -0.01 0.00 -0.14 0.01 18 6 -0.00 0.16 -0.02 0.00 -0.06 -0.00 -0.00 0.18 -0.04 19 6 -0.00 0.00 -0.14 -0.00 -0.05 0.16 0.00 -0.13 0.11 20 6 -0.00 0.04 0.13 -0.00 -0.02 -0.13 -0.00 0.06 -0.06 21 6 -0.00 0.05 -0.10 0.00 -0.09 0.11 0.00 -0.13 0.06 22 6 0.00 -0.07 0.20 0.00 0.10 -0.22 -0.00 0.09 -0.14 23 6 -0.00 0.01 -0.13 0.00 -0.03 0.14 0.00 -0.06 0.06 24 6 0.00 -0.08 0.07 -0.00 0.12 -0.08 -0.00 0.15 -0.06 25 1 0.00 0.17 0.04 -0.00 -0.23 -0.04 -0.00 -0.24 -0.01 26 1 -0.00 0.15 0.03 -0.00 -0.16 -0.01 -0.00 -0.08 0.05 27 1 0.00 0.14 -0.31 0.00 -0.15 0.35 0.00 -0.06 0.23 28 1 0.00 -0.07 -0.10 0.00 0.13 0.10 0.00 0.20 0.03 29 1 -0.00 -0.19 -0.18 0.00 0.19 0.14 0.00 0.07 -0.05 30 1 0.00 -0.14 -0.02 -0.00 -0.01 -0.00 0.00 -0.31 -0.05 31 1 0.00 0.15 0.06 -0.00 -0.14 -0.03 0.00 0.04 0.05 32 8 -0.00 0.00 -0.13 0.00 0.00 0.00 -0.00 0.00 -0.19 73 74 75 B2 A1 B2 Frequencies -- 1636.8304 1640.6984 1660.7554 Red. masses -- 5.1830 5.5525 5.0873 Frc consts -- 8.1817 8.8064 8.2669 IR Inten -- 65.3269 9.3143 797.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.00 0.13 -0.00 0.09 0.00 2 6 -0.00 -0.05 -0.01 -0.00 0.08 0.01 -0.00 -0.26 -0.06 3 6 -0.00 0.08 0.00 0.00 -0.07 -0.03 -0.00 0.28 0.08 4 6 -0.00 -0.14 0.04 -0.00 -0.10 0.08 0.00 -0.05 -0.07 5 6 0.00 0.16 -0.12 -0.00 0.16 -0.14 -0.00 -0.03 0.06 6 6 -0.00 -0.19 0.03 -0.00 -0.18 0.04 -0.00 0.03 -0.03 7 6 -0.00 0.09 -0.04 -0.00 0.07 -0.07 0.00 -0.01 0.05 8 6 0.00 -0.15 0.11 -0.00 -0.15 0.13 0.00 0.05 -0.06 9 6 -0.00 0.20 -0.02 -0.00 0.19 -0.04 0.00 -0.03 0.04 10 1 -0.00 -0.26 -0.08 -0.00 -0.24 -0.10 0.00 0.03 0.05 11 1 -0.00 0.09 -0.21 0.00 0.12 -0.22 0.00 -0.06 0.08 12 1 0.00 0.10 -0.04 -0.00 0.11 -0.00 0.00 -0.04 -0.02 13 1 0.00 0.24 0.09 -0.00 0.20 0.10 0.00 -0.01 -0.03 14 1 0.00 -0.13 0.27 -0.00 -0.14 0.25 0.00 0.03 -0.01 15 1 -0.00 -0.10 0.01 0.00 0.11 -0.03 0.00 -0.40 0.09 16 1 -0.00 0.08 -0.03 0.00 -0.02 0.03 0.00 0.33 -0.14 17 6 0.00 -0.05 0.01 -0.00 -0.08 0.01 0.00 -0.26 0.06 18 6 -0.00 0.08 -0.00 -0.00 0.07 -0.03 -0.00 0.28 -0.08 19 6 0.00 -0.14 -0.04 -0.00 0.10 0.08 0.00 -0.05 0.07 20 6 -0.00 0.16 0.12 0.00 -0.16 -0.14 0.00 -0.03 -0.06 21 6 0.00 -0.19 -0.03 -0.00 0.18 0.04 -0.00 0.03 0.03 22 6 -0.00 0.09 0.04 0.00 -0.07 -0.07 0.00 -0.01 -0.05 23 6 0.00 -0.15 -0.11 -0.00 0.15 0.13 -0.00 0.05 0.06 24 6 0.00 0.20 0.02 0.00 -0.19 -0.04 0.00 -0.03 -0.04 25 1 -0.00 -0.26 0.08 0.00 0.24 -0.10 -0.00 0.03 -0.05 26 1 -0.00 0.09 0.21 -0.00 -0.12 -0.22 0.00 -0.06 -0.08 27 1 0.00 0.10 0.04 -0.00 -0.11 -0.00 -0.00 -0.04 0.02 28 1 -0.00 0.24 -0.09 0.00 -0.20 0.10 0.00 -0.01 0.03 29 1 0.00 -0.13 -0.27 -0.00 0.14 0.25 -0.00 0.03 0.01 30 1 -0.00 -0.10 -0.01 0.00 -0.11 -0.03 0.00 -0.40 -0.09 31 1 -0.00 0.08 0.03 0.00 0.02 0.03 0.00 0.33 0.14 32 8 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.00 -0.01 -0.00 76 77 78 A1 B2 A1 Frequencies -- 1724.0637 3141.4605 3142.2860 Red. masses -- 6.6601 1.0884 1.0885 Frc consts -- 11.6638 6.3284 6.3325 IR Inten -- 56.8449 1.2061 0.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.43 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.21 -0.09 -0.00 0.00 0.01 -0.00 0.00 0.01 3 6 -0.00 0.22 0.07 0.00 -0.00 -0.06 0.00 -0.00 -0.06 4 6 -0.00 -0.06 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 10 1 -0.00 -0.00 0.02 0.00 0.01 -0.06 0.00 0.01 -0.07 11 1 -0.00 -0.02 0.02 0.00 0.01 0.01 -0.00 0.01 0.01 12 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 -0.01 0.03 0.00 0.02 0.02 0.00 0.02 0.01 15 1 0.00 -0.28 0.09 -0.00 0.00 0.68 -0.00 0.00 0.69 16 1 0.00 0.37 -0.16 -0.00 -0.01 -0.15 -0.00 -0.01 -0.11 17 6 -0.00 0.21 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 18 6 -0.00 -0.22 0.07 0.00 -0.00 0.06 -0.00 0.00 -0.06 19 6 -0.00 0.06 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 25 1 0.00 0.00 0.02 -0.00 0.01 0.06 -0.00 -0.01 -0.07 26 1 -0.00 0.02 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 27 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 29 1 0.00 0.01 0.03 -0.00 0.02 -0.02 0.00 -0.02 0.01 30 1 0.00 0.28 0.09 -0.00 0.00 -0.68 0.00 -0.00 0.69 31 1 0.00 -0.37 -0.16 -0.00 -0.01 0.15 -0.00 0.01 -0.11 32 8 -0.00 -0.00 -0.27 0.00 0.00 0.00 0.00 -0.00 0.00 79 80 81 B2 A1 B2 Frequencies -- 3155.5046 3160.9370 3161.0033 Red. masses -- 1.0880 1.0856 1.0858 Frc consts -- 6.3832 6.3907 6.3919 IR Inten -- 3.3446 3.1894 3.5436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.01 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.01 0.01 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.03 0.00 0.00 -0.02 7 6 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.00 -0.03 0.01 8 6 0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 0.02 0.02 9 6 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.03 10 1 0.00 0.01 -0.04 0.00 -0.04 0.35 -0.00 -0.05 0.38 11 1 0.00 0.00 0.00 0.00 -0.28 -0.22 0.00 -0.29 -0.23 12 1 -0.00 0.02 -0.01 -0.00 0.30 -0.13 0.00 0.30 -0.13 13 1 -0.00 -0.01 0.08 -0.00 -0.04 0.31 0.00 -0.04 0.29 14 1 -0.00 -0.11 -0.09 -0.00 -0.12 -0.10 0.00 -0.09 -0.08 15 1 -0.00 0.00 0.15 -0.00 -0.00 0.07 -0.00 -0.00 0.04 16 1 0.00 0.06 0.66 -0.00 0.01 0.07 -0.00 -0.00 -0.06 17 6 0.00 -0.01 0.06 0.00 0.00 -0.01 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 21 6 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 0.00 0.02 22 6 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.03 -0.01 23 6 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.02 -0.02 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.03 25 1 -0.00 0.01 0.04 -0.00 0.04 0.35 0.00 -0.05 -0.38 26 1 -0.00 0.00 -0.00 -0.00 0.28 -0.22 0.00 -0.29 0.23 27 1 -0.00 0.02 0.01 0.00 -0.30 -0.13 -0.00 0.30 0.13 28 1 -0.00 -0.01 -0.08 -0.00 0.04 0.31 0.00 -0.04 -0.29 29 1 0.00 -0.11 0.09 -0.00 0.12 -0.10 0.00 -0.09 0.08 30 1 -0.00 0.00 -0.15 0.00 0.00 0.07 -0.00 -0.00 -0.04 31 1 -0.00 0.06 -0.66 0.00 -0.01 0.07 -0.00 -0.00 0.06 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 82 83 84 A1 B2 A1 Frequencies -- 3164.0937 3166.7771 3168.1003 Red. masses -- 1.0883 1.0876 1.0879 Frc consts -- 6.4196 6.4259 6.4336 IR Inten -- 7.2790 0.1645 5.6759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.04 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.02 -0.00 0.00 -0.04 -0.00 -0.00 0.03 7 6 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 8 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 9 6 -0.00 -0.00 0.03 -0.00 -0.00 0.04 -0.00 0.00 -0.03 10 1 -0.00 0.04 -0.29 0.00 0.05 -0.42 -0.00 -0.04 0.34 11 1 -0.00 0.13 0.10 -0.00 0.13 0.10 0.00 -0.08 -0.07 12 1 0.00 0.03 -0.01 -0.00 0.19 -0.08 -0.00 -0.21 0.09 13 1 0.00 -0.03 0.22 -0.00 -0.05 0.42 -0.00 0.04 -0.35 14 1 0.00 -0.20 -0.16 -0.00 -0.17 -0.13 0.00 0.05 0.04 15 1 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 -0.00 0.10 16 1 -0.00 0.04 0.51 0.00 -0.01 -0.12 -0.00 0.04 0.42 17 6 -0.00 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.00 -0.04 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.00 0.03 22 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 23 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 24 6 -0.00 0.00 0.03 0.00 -0.00 -0.04 0.00 -0.00 -0.03 25 1 0.00 -0.04 -0.29 -0.00 0.05 0.42 -0.00 0.04 0.34 26 1 0.00 -0.13 0.10 -0.00 0.13 -0.10 -0.00 0.08 -0.07 27 1 0.00 -0.03 -0.01 -0.00 0.19 0.08 -0.00 0.21 0.09 28 1 -0.00 0.03 0.22 0.00 -0.05 -0.42 0.00 -0.04 -0.35 29 1 -0.00 0.20 -0.16 0.00 -0.17 0.13 0.00 -0.05 0.04 30 1 -0.00 -0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.10 31 1 0.00 -0.04 0.51 0.00 -0.01 0.12 0.00 -0.04 0.42 32 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 85 86 87 B2 A1 B2 Frequencies -- 3175.3878 3175.6169 3183.6748 Red. masses -- 1.0907 1.0908 1.0931 Frc consts -- 6.4794 6.4809 6.5280 IR Inten -- 1.6831 11.8191 21.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 0.00 -0.03 -0.02 6 6 0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 -0.02 7 6 0.00 -0.03 0.01 -0.00 -0.03 0.01 -0.00 -0.02 0.01 8 6 -0.00 0.02 0.01 0.00 0.02 0.01 -0.00 -0.03 -0.02 9 6 -0.00 -0.00 0.03 0.00 -0.00 0.03 -0.00 0.00 -0.02 10 1 -0.00 0.04 -0.33 0.00 0.04 -0.32 -0.00 -0.03 0.19 11 1 -0.00 -0.24 -0.18 0.00 -0.25 -0.19 -0.00 0.30 0.23 12 1 0.00 0.35 -0.15 -0.00 0.34 -0.14 0.00 0.19 -0.08 13 1 0.00 0.03 -0.23 -0.00 0.03 -0.25 0.00 -0.03 0.20 14 1 0.00 0.24 0.19 -0.00 0.22 0.17 0.00 0.37 0.29 15 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 0.01 0.07 -0.00 0.01 0.14 0.00 0.01 0.08 17 6 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 -0.02 0.02 -0.00 0.02 -0.02 0.00 -0.03 0.02 21 6 0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 0.00 0.02 22 6 0.00 -0.03 -0.01 -0.00 0.03 0.01 0.00 -0.02 -0.01 23 6 -0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.03 0.02 24 6 -0.00 -0.00 -0.03 -0.00 0.00 0.03 0.00 0.00 0.02 25 1 -0.00 0.04 0.33 0.00 -0.04 -0.32 0.00 -0.03 -0.19 26 1 0.00 -0.24 0.18 -0.00 0.25 -0.19 -0.00 0.30 -0.23 27 1 -0.00 0.35 0.15 0.00 -0.34 -0.14 -0.00 0.19 0.08 28 1 -0.00 0.03 0.23 0.00 -0.03 -0.25 0.00 -0.03 -0.20 29 1 -0.00 0.24 -0.19 0.00 -0.22 0.17 -0.00 0.37 -0.29 30 1 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 31 1 0.00 0.01 -0.07 0.00 -0.01 0.14 0.00 0.01 -0.08 32 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 88 89 90 A1 B2 A1 Frequencies -- 3183.9618 3190.2415 3190.3939 Red. masses -- 1.0929 1.0972 1.0971 Frc consts -- 6.5281 6.5791 6.5792 IR Inten -- 27.1143 25.7755 9.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.03 -0.02 -0.00 0.02 0.02 0.00 0.02 0.02 6 6 -0.00 0.00 -0.02 -0.00 -0.00 0.03 0.00 -0.00 0.03 7 6 0.00 -0.02 0.01 -0.00 -0.03 0.01 0.00 -0.03 0.01 8 6 0.00 -0.03 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.03 0.19 -0.00 -0.02 0.12 0.00 -0.02 0.12 11 1 0.00 0.30 0.23 -0.00 0.24 0.19 0.00 0.24 0.18 12 1 -0.00 0.20 -0.09 -0.00 0.36 -0.15 0.00 0.36 -0.15 13 1 -0.00 -0.03 0.18 -0.00 0.04 -0.35 0.00 0.04 -0.35 14 1 -0.00 0.37 0.28 -0.00 -0.26 -0.20 0.00 -0.26 -0.20 15 1 -0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 16 1 -0.00 0.01 0.13 -0.00 -0.00 -0.04 0.00 -0.00 -0.06 17 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.03 -0.02 -0.00 0.02 -0.02 0.00 -0.02 0.02 21 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.03 -0.00 0.00 0.03 22 6 -0.00 0.02 0.01 0.00 -0.03 -0.01 -0.00 0.03 0.01 23 6 -0.00 0.03 -0.02 0.00 -0.02 0.02 -0.00 0.02 -0.02 24 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 25 1 -0.00 0.03 0.19 0.00 -0.02 -0.12 -0.00 0.02 0.12 26 1 0.00 -0.30 0.23 -0.00 0.24 -0.19 0.00 -0.24 0.18 27 1 0.00 -0.20 -0.09 -0.00 0.36 0.15 0.00 -0.36 -0.15 28 1 -0.00 0.03 0.18 -0.00 0.04 0.35 0.00 -0.04 -0.35 29 1 0.00 -0.37 0.28 0.00 -0.26 0.20 -0.00 0.26 -0.20 30 1 0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 31 1 0.00 -0.01 0.13 -0.00 -0.00 0.04 -0.00 0.00 -0.06 32 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Molecular mass: 234.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1107.514842 15656.835639 16764.350481 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07821 0.00553 0.00517 Rotational constants (GHZ): 1.62954 0.11527 0.10765 Zero-point vibrational energy 674560.5 (Joules/Mol) 161.22382 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.72 25.94 56.47 101.39 110.10 (Kelvin) 139.15 166.31 249.00 266.31 354.33 395.01 397.82 398.47 591.80 592.11 603.12 702.81 720.87 764.16 810.52 862.04 914.12 915.25 981.27 1005.49 1019.23 1067.28 1094.50 1127.89 1211.36 1217.72 1220.21 1244.53 1259.85 1307.21 1341.79 1343.96 1408.40 1408.65 1409.17 1434.58 1434.94 1464.95 1466.79 1467.51 1479.48 1507.58 1509.13 1582.90 1589.36 1593.80 1705.13 1705.15 1732.96 1734.01 1765.29 1768.90 1860.96 1887.63 1919.00 1929.80 1945.83 1953.00 1967.81 1973.19 2135.36 2136.30 2203.01 2203.39 2314.68 2319.27 2329.95 2355.03 2360.60 2389.46 2480.54 4519.86 4521.05 4540.07 4547.88 4547.98 4552.43 4556.29 4558.19 4568.67 4569.00 4580.60 4581.01 4590.05 4590.27 Zero-point correction= 0.256927 (Hartree/Particle) Thermal correction to Energy= 0.272405 Thermal correction to Enthalpy= 0.273349 Thermal correction to Gibbs Free Energy= 0.211202 Sum of electronic and zero-point Energies= -731.395528 Sum of electronic and thermal Energies= -731.380050 Sum of electronic and thermal Enthalpies= -731.379106 Sum of electronic and thermal Free Energies= -731.441253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 170.937 59.070 130.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.253 Rotational 0.889 2.981 32.652 Vibrational 169.159 53.108 55.896 Vibration 1 0.593 1.986 6.857 Vibration 2 0.593 1.986 6.840 Vibration 3 0.594 1.981 5.296 Vibration 4 0.598 1.968 4.140 Vibration 5 0.599 1.965 3.978 Vibration 6 0.603 1.952 3.520 Vibration 7 0.608 1.936 3.173 Vibration 8 0.627 1.876 2.402 Vibration 9 0.631 1.860 2.276 Vibration 10 0.661 1.769 1.757 Vibration 11 0.677 1.720 1.567 Vibration 12 0.678 1.717 1.555 Vibration 13 0.678 1.716 1.552 Vibration 14 0.775 1.446 0.922 Vibration 15 0.776 1.445 0.921 Vibration 16 0.782 1.429 0.895 Vibration 17 0.844 1.276 0.688 Vibration 18 0.856 1.248 0.656 Vibration 19 0.886 1.181 0.585 Vibration 20 0.919 1.111 0.517 Vibration 21 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.714685D-97 -97.145885 -223.686667 Total V=0 0.107647D+22 21.032000 48.427971 Vib (Bot) 0.166345-111 -111.778989 -257.380634 Vib (Bot) 1 0.115903D+02 1.064096 2.450172 Vib (Bot) 2 0.114889D+02 1.060280 2.441384 Vib (Bot) 3 0.527148D+01 0.721932 1.662310 Vib (Bot) 4 0.292638D+01 0.466331 1.073767 Vib (Bot) 5 0.269255D+01 0.430163 0.990487 Vib (Bot) 6 0.212337D+01 0.327025 0.753003 Vib (Bot) 7 0.176972D+01 0.247904 0.570819 Vib (Bot) 8 0.116330D+01 0.065690 0.151258 Vib (Bot) 9 0.108320D+01 0.034708 0.079917 Vib (Bot) 10 0.793895D+00 -0.100237 -0.230804 Vib (Bot) 11 0.702288D+00 -0.153485 -0.353412 Vib (Bot) 12 0.696615D+00 -0.157007 -0.361522 Vib (Bot) 13 0.695318D+00 -0.157816 -0.363386 Vib (Bot) 14 0.429707D+00 -0.366828 -0.844652 Vib (Bot) 15 0.429409D+00 -0.367129 -0.845346 Vib (Bot) 16 0.419137D+00 -0.377644 -0.869557 Vib (Bot) 17 0.339883D+00 -0.468671 -1.079154 Vib (Bot) 18 0.327733D+00 -0.484479 -1.115555 Vib (Bot) 19 0.300806D+00 -0.521713 -1.201289 Vib (Bot) 20 0.274995D+00 -0.560675 -1.291001 Vib (Bot) 21 0.249439D+00 -0.603036 -1.388542 Vib (V=0) 0.250551D+07 6.398896 14.734003 Vib (V=0) 1 0.121011D+02 1.082826 2.493298 Vib (V=0) 2 0.119998D+02 1.079174 2.484890 Vib (V=0) 3 0.579513D+01 0.763064 1.757019 Vib (V=0) 4 0.346879D+01 0.540178 1.243806 Vib (V=0) 5 0.323858D+01 0.510354 1.175134 Vib (V=0) 6 0.268144D+01 0.428368 0.986355 Vib (V=0) 7 0.233899D+01 0.369029 0.849720 Vib (V=0) 8 0.176620D+01 0.247040 0.568830 Vib (V=0) 9 0.169303D+01 0.228664 0.526519 Vib (V=0) 10 0.143823D+01 0.157827 0.363411 Vib (V=0) 11 0.136210D+01 0.134208 0.309024 Vib (V=0) 12 0.135748D+01 0.132734 0.305630 Vib (V=0) 13 0.135643D+01 0.132396 0.304854 Vib (V=0) 14 0.115928D+01 0.064188 0.147798 Vib (V=0) 15 0.115908D+01 0.064115 0.147630 Vib (V=0) 16 0.115244D+01 0.061618 0.141880 Vib (V=0) 17 0.110458D+01 0.043198 0.099468 Vib (V=0) 18 0.109784D+01 0.040538 0.093342 Vib (V=0) 19 0.108351D+01 0.034833 0.080206 Vib (V=0) 20 0.107063D+01 0.029641 0.068250 Vib (V=0) 21 0.105877D+01 0.024800 0.057104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140789D+09 8.148568 18.762772 Rotational 0.305166D+07 6.484536 14.931195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005099 -0.000000000 -0.000002944 2 6 -0.000027540 -0.000000000 -0.000005087 3 6 0.000040781 0.000000000 0.000020425 4 6 0.000047865 0.000000000 0.000011289 5 6 -0.000028811 0.000000000 0.000034296 6 6 -0.000015331 -0.000000000 -0.000021108 7 6 0.000011497 -0.000000000 -0.000006619 8 6 -0.000007463 0.000000000 0.000006109 9 6 -0.000015852 -0.000000000 -0.000012790 10 1 -0.000001367 -0.000000000 -0.000002046 11 1 0.000000213 0.000000000 0.000000575 12 1 0.000000103 -0.000000000 -0.000000306 13 1 0.000000867 0.000000000 0.000003889 14 1 0.000010673 0.000000000 -0.000001045 15 1 -0.000015951 -0.000000000 -0.000009312 16 1 0.000001706 -0.000000000 -0.000014266 17 6 -0.000009365 0.000000000 0.000026394 18 6 0.000002701 -0.000000000 -0.000045530 19 6 0.000014156 -0.000000000 -0.000047096 20 6 -0.000044106 -0.000000000 0.000007803 21 6 0.000010615 0.000000000 0.000023831 22 6 0.000011481 -0.000000000 -0.000006647 23 6 -0.000009023 0.000000000 0.000003409 24 6 0.000003150 0.000000000 0.000020123 25 1 0.000001088 0.000000000 0.000002207 26 1 -0.000000391 -0.000000000 -0.000000472 27 1 0.000000317 0.000000000 0.000000064 28 1 -0.000002934 -0.000000000 -0.000002695 29 1 0.000006242 -0.000000000 -0.000008720 30 1 0.000000089 0.000000000 0.000018470 31 1 0.000013208 0.000000000 0.000005655 32 8 -0.000003715 0.000000000 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047865 RMS 0.000013968 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035573 RMS 0.000007863 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 --- 0.00144 0.00157 0.00400 0.00479 0.01529 Eigenvalues --- 0.01531 0.01667 0.01668 0.01741 0.01741 Eigenvalues --- 0.01973 0.02002 0.02161 0.02178 0.02284 Eigenvalues --- 0.02286 0.02445 0.02445 0.02471 0.02531 Eigenvalues --- 0.02660 0.02701 0.02769 0.02773 0.02821 Eigenvalues --- 0.02833 0.02895 0.02937 0.04804 0.10732 Eigenvalues --- 0.10912 0.10961 0.11004 0.11581 0.11622 Eigenvalues --- 0.11895 0.11899 0.12389 0.12389 0.12764 Eigenvalues --- 0.12803 0.12836 0.13207 0.16710 0.16951 Eigenvalues --- 0.17488 0.18194 0.19363 0.19382 0.19596 Eigenvalues --- 0.19606 0.19977 0.19989 0.21354 0.22118 Eigenvalues --- 0.22151 0.22866 0.28307 0.28330 0.31266 Eigenvalues --- 0.32887 0.33498 0.34483 0.35118 0.35315 Eigenvalues --- 0.35345 0.35398 0.35537 0.35544 0.35642 Eigenvalues --- 0.35646 0.35700 0.35771 0.35785 0.36185 Eigenvalues --- 0.36434 0.36663 0.40936 0.40937 0.41669 Eigenvalues --- 0.41714 0.45220 0.45225 0.45815 0.45840 Eigenvalues --- 0.50364 0.50381 0.57284 0.57739 0.76165 Angle between quadratic step and forces= 33.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005747 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.69D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80173 0.00000 0.00000 0.00002 0.00002 2.80175 R2 2.80173 0.00000 0.00000 0.00002 0.00002 2.80175 R3 2.31561 -0.00000 0.00000 -0.00001 -0.00001 2.31561 R4 2.53579 0.00004 0.00000 0.00007 0.00007 2.53585 R5 2.04927 -0.00001 0.00000 -0.00002 -0.00002 2.04925 R6 2.75797 0.00001 0.00000 0.00002 0.00002 2.75799 R7 2.05428 -0.00001 0.00000 -0.00002 -0.00002 2.05425 R8 2.65387 0.00003 0.00000 0.00009 0.00009 2.65396 R9 2.65062 -0.00002 0.00000 -0.00008 -0.00008 2.65053 R10 2.61818 -0.00002 0.00000 -0.00007 -0.00007 2.61811 R11 2.04636 -0.00001 0.00000 -0.00003 -0.00003 2.04633 R12 2.63537 0.00001 0.00000 0.00004 0.00004 2.63542 R13 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R14 2.62711 -0.00000 0.00000 -0.00004 -0.00004 2.62707 R15 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R16 2.62476 0.00000 0.00000 0.00003 0.00003 2.62478 R17 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 R18 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R19 2.53579 0.00004 0.00000 0.00007 0.00007 2.53585 R20 2.04927 -0.00001 0.00000 -0.00002 -0.00002 2.04925 R21 2.75797 0.00001 0.00000 0.00002 0.00002 2.75799 R22 2.05428 -0.00001 0.00000 -0.00002 -0.00002 2.05425 R23 2.65387 0.00003 0.00000 0.00009 0.00009 2.65396 R24 2.65062 -0.00002 0.00000 -0.00008 -0.00008 2.65053 R25 2.61818 -0.00002 0.00000 -0.00007 -0.00007 2.61811 R26 2.04636 -0.00001 0.00000 -0.00003 -0.00003 2.04633 R27 2.63537 0.00001 0.00000 0.00004 0.00004 2.63542 R28 2.04765 0.00000 0.00000 0.00000 0.00000 2.04766 R29 2.62711 -0.00000 0.00000 -0.00004 -0.00004 2.62707 R30 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R31 2.62476 0.00000 0.00000 0.00003 0.00003 2.62478 R32 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 R33 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A1 2.02043 -0.00000 0.00000 -0.00003 -0.00003 2.02040 A2 2.13138 0.00000 0.00000 0.00002 0.00002 2.13139 A3 2.13138 0.00000 0.00000 0.00002 0.00002 2.13139 A4 2.11426 -0.00000 0.00000 -0.00003 -0.00003 2.11423 A5 2.04623 -0.00001 0.00000 -0.00010 -0.00010 2.04613 A6 2.12270 0.00001 0.00000 0.00013 0.00013 2.12283 A7 2.23570 0.00001 0.00000 0.00004 0.00004 2.23574 A8 2.02326 -0.00002 0.00000 -0.00017 -0.00017 2.02309 A9 2.02422 0.00001 0.00000 0.00013 0.00013 2.02435 A10 2.15310 -0.00001 0.00000 -0.00008 -0.00008 2.15303 A11 2.06946 0.00000 0.00000 0.00004 0.00004 2.06949 A12 2.06063 0.00001 0.00000 0.00004 0.00004 2.06067 A13 2.10842 -0.00000 0.00000 -0.00001 -0.00001 2.10840 A14 2.09347 -0.00000 0.00000 -0.00006 -0.00006 2.09341 A15 2.08130 0.00001 0.00000 0.00007 0.00007 2.08137 A16 2.10040 -0.00001 0.00000 -0.00003 -0.00003 2.10037 A17 2.08984 0.00001 0.00000 0.00006 0.00006 2.08990 A18 2.09295 -0.00000 0.00000 -0.00003 -0.00003 2.09292 A19 2.08845 0.00001 0.00000 0.00003 0.00003 2.08848 A20 2.09625 -0.00000 0.00000 -0.00002 -0.00002 2.09623 A21 2.09849 -0.00000 0.00000 -0.00001 -0.00001 2.09848 A22 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A23 2.09721 -0.00000 0.00000 -0.00001 -0.00001 2.09720 A24 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A25 2.11460 -0.00000 0.00000 -0.00003 -0.00003 2.11457 A26 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A27 2.09182 0.00001 0.00000 0.00003 0.00003 2.09185 A28 2.11426 -0.00000 0.00000 -0.00003 -0.00003 2.11423 A29 2.04623 -0.00001 0.00000 -0.00010 -0.00010 2.04613 A30 2.12270 0.00001 0.00000 0.00013 0.00013 2.12283 A31 2.23570 0.00001 0.00000 0.00004 0.00004 2.23574 A32 2.02326 -0.00002 0.00000 -0.00017 -0.00017 2.02309 A33 2.02422 0.00001 0.00000 0.00013 0.00013 2.02435 A34 2.15310 -0.00001 0.00000 -0.00008 -0.00008 2.15303 A35 2.06946 0.00000 0.00000 0.00004 0.00004 2.06949 A36 2.06063 0.00001 0.00000 0.00004 0.00004 2.06067 A37 2.10842 -0.00000 0.00000 -0.00001 -0.00001 2.10840 A38 2.09347 -0.00000 0.00000 -0.00006 -0.00006 2.09341 A39 2.08130 0.00001 0.00000 0.00007 0.00007 2.08137 A40 2.10040 -0.00001 0.00000 -0.00003 -0.00003 2.10037 A41 2.08984 0.00001 0.00000 0.00006 0.00006 2.08990 A42 2.09295 -0.00000 0.00000 -0.00003 -0.00003 2.09292 A43 2.08845 0.00001 0.00000 0.00003 0.00003 2.08848 A44 2.09625 -0.00000 0.00000 -0.00002 -0.00002 2.09623 A45 2.09849 -0.00000 0.00000 -0.00001 -0.00001 2.09848 A46 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A47 2.09721 -0.00000 0.00000 -0.00001 -0.00001 2.09720 A48 2.09209 -0.00000 0.00000 0.00000 0.00000 2.09209 A49 2.11460 -0.00000 0.00000 -0.00003 -0.00003 2.11457 A50 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A51 2.09182 0.00001 0.00000 0.00003 0.00003 2.09185 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D36 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D52 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D65 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D66 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D67 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D68 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D69 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.081909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4826 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4826 -DE/DX = 0.0 ! ! R3 R(1,32) 1.2254 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3419 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4595 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4044 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4026 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3855 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.389 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0841 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3419 -DE/DX = 0.0 ! ! R20 R(17,31) 1.0844 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4595 -DE/DX = 0.0 ! ! R22 R(18,30) 1.0871 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4044 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4026 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3855 -DE/DX = 0.0 ! ! R26 R(20,29) 1.0829 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3946 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0836 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3902 -DE/DX = 0.0 ! ! R30 R(22,27) 1.0834 -DE/DX = 0.0 ! ! R31 R(23,24) 1.389 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0834 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,17) 115.762 -DE/DX = 0.0 ! ! A2 A(2,1,32) 122.119 -DE/DX = 0.0 ! ! A3 A(17,1,32) 122.119 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.138 -DE/DX = 0.0 ! ! A5 A(1,2,16) 117.2402 -DE/DX = 0.0 ! ! A6 A(3,2,16) 121.6218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.0963 -DE/DX = 0.0 ! ! A8 A(2,3,15) 115.9243 -DE/DX = 0.0 ! ! A9 A(4,3,15) 115.9794 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3636 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.5712 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.0652 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8033 -DE/DX = 0.0 ! ! A14 A(4,5,14) 119.9471 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.2496 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.3439 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.7389 -DE/DX = 0.0 ! ! A18 A(7,6,13) 119.9172 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.6592 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.1062 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.2346 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.9709 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.1612 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8679 -DE/DX = 0.0 ! ! A25 A(4,9,8) 121.1575 -DE/DX = 0.0 ! ! A26 A(4,9,10) 118.9902 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8523 -DE/DX = 0.0 ! ! A28 A(1,17,18) 121.138 -DE/DX = 0.0 ! ! A29 A(1,17,31) 117.2402 -DE/DX = 0.0 ! ! A30 A(18,17,31) 121.6218 -DE/DX = 0.0 ! ! A31 A(17,18,19) 128.0963 -DE/DX = 0.0 ! ! A32 A(17,18,30) 115.9243 -DE/DX = 0.0 ! ! A33 A(19,18,30) 115.9794 -DE/DX = 0.0 ! ! A34 A(18,19,20) 123.3636 -DE/DX = 0.0 ! ! A35 A(18,19,24) 118.5712 -DE/DX = 0.0 ! ! A36 A(20,19,24) 118.0652 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.8033 -DE/DX = 0.0 ! ! A38 A(19,20,29) 119.9471 -DE/DX = 0.0 ! ! A39 A(21,20,29) 119.2496 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.3439 -DE/DX = 0.0 ! ! A41 A(20,21,28) 119.7389 -DE/DX = 0.0 ! ! A42 A(22,21,28) 119.9172 -DE/DX = 0.0 ! ! A43 A(21,22,23) 119.6592 -DE/DX = 0.0 ! ! A44 A(21,22,27) 120.1062 -DE/DX = 0.0 ! ! A45 A(23,22,27) 120.2346 -DE/DX = 0.0 ! ! A46 A(22,23,24) 119.9709 -DE/DX = 0.0 ! ! A47 A(22,23,26) 120.1612 -DE/DX = 0.0 ! ! A48 A(24,23,26) 119.8679 -DE/DX = 0.0 ! ! A49 A(19,24,23) 121.1575 -DE/DX = 0.0 ! ! A50 A(19,24,25) 118.9902 -DE/DX = 0.0 ! ! A51 A(23,24,25) 119.8523 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,31) 0.0 -DE/DX = 0.0 ! ! D7 D(32,1,17,18) 0.0 -DE/DX = 0.0 ! ! D8 D(32,1,17,31) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) -180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(1,17,18,19) 180.0 -DE/DX = 0.0 ! ! D42 D(1,17,18,30) 0.0 -DE/DX = 0.0 ! ! D43 D(31,17,18,19) 0.0 -DE/DX = 0.0 ! ! D44 D(31,17,18,30) 180.0 -DE/DX = 0.0 ! ! D45 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D46 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D47 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D48 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D49 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D50 D(18,19,20,29) 0.0 -DE/DX = 0.0 ! ! D51 D(24,19,20,21) 0.0 -DE/DX = 0.0 ! ! D52 D(24,19,20,29) -180.0 -DE/DX = 0.0 ! ! D53 D(18,19,24,23) 180.0 -DE/DX = 0.0 ! ! D54 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D55 D(20,19,24,23) 0.0 -DE/DX = 0.0 ! ! D56 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D58 D(19,20,21,28) -180.0 -DE/DX = 0.0 ! ! D59 D(29,20,21,22) 180.0 -DE/DX = 0.0 ! ! D60 D(29,20,21,28) 0.0 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(20,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(28,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(28,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,26) 180.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) -180.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,26) 0.0 -DE/DX = 0.0 ! ! D69 D(22,23,24,19) 0.0 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 180.0 -DE/DX = 0.0 ! ! D71 D(26,23,24,19) 180.0 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121407D+01 0.308586D+01 0.102933D+02 x -0.105142D+01 -0.267243D+01 -0.891428D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.607035D+00 0.154293D+01 0.514666D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.254294D+03 0.376825D+02 0.419275D+02 aniso 0.308112D+03 0.456574D+02 0.508008D+02 xx 0.264607D+03 0.392107D+02 0.436278D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108426D+03 0.160670D+02 0.178770D+02 zx 0.108464D+03 0.160728D+02 0.178834D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.389851D+03 0.577699D+02 0.642777D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.33308753 6 2.37291507 0.00000003 1.82271103 6 4.63746146 0.00000005 0.68163294 6 7.13375167 0.00000007 1.85420561 6 7.51240623 0.00000008 4.48092124 6 9.92953201 0.00000010 5.48709057 6 12.03269081 0.00000012 3.89903378 6 11.69448513 0.00000012 1.29378499 6 9.27083120 0.00000009 0.28619128 1 9.01128885 0.00000009 -1.74604230 1 13.31750241 0.00000013 0.04579738 1 13.91954042 0.00000014 4.69366397 1 10.18399303 0.00000010 7.51887309 1 5.90315849 0.00000006 5.74500343 1 4.60810840 0.00000005 -1.37243260 1 2.19862911 0.00000002 3.86455576 6 -2.37291507 -0.00000002 1.82271103 6 -4.63746146 -0.00000004 0.68163294 6 -7.13375167 -0.00000006 1.85420561 6 -7.51240623 -0.00000007 4.48092124 6 -9.92953201 -0.00000009 5.48709057 6 -12.03269081 -0.00000011 3.89903378 6 -11.69448513 -0.00000011 1.29378499 6 -9.27083120 -0.00000008 0.28619128 1 -9.01128885 -0.00000008 -1.74604230 1 -13.31750241 -0.00000012 0.04579738 1 -13.91954042 -0.00000013 4.69366397 1 -10.18399303 -0.00000009 7.51887309 1 -5.90315849 -0.00000005 5.74500343 1 -4.60810840 -0.00000004 -1.37243260 1 -2.19862911 -0.00000002 3.86455576 8 0.00000000 0.00000000 -1.98252420 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.121407D+01 0.308586D+01 0.102933D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.121407D+01 0.308586D+01 0.102933D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.254294D+03 0.376825D+02 0.419275D+02 aniso 0.308112D+03 0.456574D+02 0.508008D+02 xx 0.452473D+03 0.670495D+02 0.746027D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108426D+03 0.160670D+02 0.178770D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.201985D+03 0.299311D+02 0.333028D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C17H14O trans,trans-dibenzylacetone\\0,1\C,-0.15264765 37,0.0000000024,0.088131164\C,-0.2074673747,0.000000017,1.5697302417\C ,0.9146400969,0.0000000285,2.3056123554\C,1.0377623748,0.0000000434,3. 7598638705\C,-0.065823566,0.0000000479,4.6283930486\C,0.1126121788,0.0 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A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 5 hours 46 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 28 minutes 53.0 seconds. File lengths (MBytes): RWF= 528 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 14:24:04 2021.