Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261993/Gau-983949.inp" -scrdir="/scratch/webmo-1704971/261993/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 983950. 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 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C12H12O2 1,5-dimethoxynaphthalene --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 3 B7 4 A6 5 D5 0 C 8 B8 3 A7 4 D6 0 C 9 B9 8 A8 3 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 O 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 8 D16 0 H 9 B19 8 A18 3 D17 0 H 6 B20 7 A19 8 D18 0 H 5 B21 4 A20 3 D19 0 H 4 B22 5 A21 6 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.5 B13 1.5 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 109.47122 A23 109.47122 A24 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 0. D9 0. D10 -180. D11 0. D12 -180. D13 -60. D14 60. D15 -180. D16 -180. D17 0. D18 180. D19 -180. D20 180. D21 -180. D22 -60. D23 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,24) 1.09 estimate D2E/DX2 ! ! R3 R(1,25) 1.09 estimate D2E/DX2 ! ! R4 R(1,26) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,23) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,22) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,21) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,12) 1.4245 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(9,10) 1.4245 estimate D2E/DX2 ! ! R18 R(9,20) 1.09 estimate D2E/DX2 ! ! R19 R(10,11) 1.4245 estimate D2E/DX2 ! ! R20 R(10,19) 1.09 estimate D2E/DX2 ! ! R21 R(11,12) 1.4245 estimate D2E/DX2 ! ! R22 R(11,18) 1.09 estimate D2E/DX2 ! ! R23 R(12,13) 1.5 estimate D2E/DX2 ! ! R24 R(13,14) 1.5 estimate D2E/DX2 ! ! R25 R(14,15) 1.09 estimate D2E/DX2 ! ! R26 R(14,16) 1.09 estimate D2E/DX2 ! ! R27 R(14,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A4 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A5 A(24,1,26) 109.4712 estimate D2E/DX2 ! ! A6 A(25,1,26) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,23) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,23) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,22) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,22) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,21) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,21) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A27 A(8,9,20) 120.0 estimate D2E/DX2 ! ! A28 A(10,9,20) 120.0 estimate D2E/DX2 ! ! A29 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A30 A(9,10,19) 120.0 estimate D2E/DX2 ! ! A31 A(11,10,19) 120.0 estimate D2E/DX2 ! ! A32 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A33 A(10,11,18) 120.0 estimate D2E/DX2 ! ! A34 A(12,11,18) 120.0 estimate D2E/DX2 ! ! A35 A(7,12,11) 120.0 estimate D2E/DX2 ! ! A36 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A37 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A38 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A40 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A41 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A42 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A43 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A44 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(24,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(25,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,23) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,23) -180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,22) 180.0 estimate D2E/DX2 ! ! D16 D(23,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(23,4,5,22) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,21) 180.0 estimate D2E/DX2 ! ! D20 D(22,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(22,5,6,21) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D24 D(21,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(21,6,7,12) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(12,7,8,3) -180.0 estimate D2E/DX2 ! ! D29 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,12,11) 180.0 estimate D2E/DX2 ! ! D31 D(6,7,12,13) 0.0 estimate D2E/DX2 ! ! D32 D(8,7,12,11) 0.0 estimate D2E/DX2 ! ! D33 D(8,7,12,13) 180.0 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 180.0 estimate D2E/DX2 ! ! D35 D(3,8,9,20) 0.0 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,20) 180.0 estimate D2E/DX2 ! ! D38 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D39 D(8,9,10,19) 180.0 estimate D2E/DX2 ! ! D40 D(20,9,10,11) 180.0 estimate D2E/DX2 ! ! D41 D(20,9,10,19) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D43 D(9,10,11,18) 180.0 estimate D2E/DX2 ! ! D44 D(19,10,11,12) 180.0 estimate D2E/DX2 ! ! D45 D(19,10,11,18) 0.0 estimate D2E/DX2 ! ! D46 D(10,11,12,7) 0.0 estimate D2E/DX2 ! ! D47 D(10,11,12,13) -180.0 estimate D2E/DX2 ! ! D48 D(18,11,12,7) -180.0 estimate D2E/DX2 ! ! D49 D(18,11,12,13) 0.0 estimate D2E/DX2 ! ! D50 D(7,12,13,14) 180.0 estimate D2E/DX2 ! ! D51 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D52 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D53 D(12,13,14,16) -60.0 estimate D2E/DX2 ! ! D54 D(12,13,14,17) 60.0 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= 135 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 6 0 0.065385 0.000000 4.386750 10 6 0 0.065385 0.000000 5.811250 11 6 0 1.299038 -0.000000 6.523500 12 6 0 2.532691 -0.000000 5.811250 13 8 0 3.831729 -0.000000 6.561250 14 6 0 3.831729 -0.000000 8.061250 15 1 0 4.859391 -0.000000 8.424583 16 1 0 3.317899 0.889981 8.424583 17 1 0 3.317898 -0.889981 8.424583 18 1 0 1.299038 -0.000000 7.613500 19 1 0 -0.878583 0.000000 6.356250 20 1 0 -0.878583 0.000000 3.841750 21 1 0 4.710312 0.000000 4.219500 22 1 0 4.710312 0.000000 1.705000 23 1 0 2.532691 0.000000 0.447750 24 1 0 -1.027662 0.000000 -0.363333 25 1 0 0.513831 0.889981 -0.363333 26 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 C 4.387237 2.887490 2.467306 3.768873 4.273500 10 C 5.811618 4.311746 3.768873 4.934613 5.136108 11 C 6.651583 5.188743 4.273500 5.136108 4.934613 12 C 6.339176 5.000140 3.768873 4.273500 3.768873 13 O 7.598168 6.348102 5.000140 5.188743 4.311746 14 C 8.925576 7.598168 6.339176 6.651583 5.811618 15 H 9.725600 8.459523 7.127524 7.269251 6.270585 16 H 9.098028 7.729836 6.556931 6.988354 6.254490 17 H 9.098028 7.729836 6.556931 6.988354 6.254490 18 H 7.723528 6.249991 5.363500 6.199729 5.903790 19 H 6.416683 4.935086 4.647937 5.903790 6.199729 20 H 3.940933 2.501140 2.697351 4.116456 4.910093 21 H 6.323861 5.439000 3.939000 3.454536 2.184034 22 H 5.009398 4.714771 3.454536 2.184034 1.090000 23 H 2.571965 2.742582 2.184034 1.090000 2.184034 24 H 1.090000 2.127933 3.499006 4.036116 5.460037 25 H 1.090000 2.127933 2.870214 2.912384 4.266195 26 H 1.090000 2.127933 2.870214 2.912384 4.266195 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 3.768873 2.467306 1.424500 0.000000 10 C 4.273500 2.849000 2.467306 1.424500 0.000000 11 C 3.768873 2.467306 2.849000 2.467306 1.424500 12 C 2.467306 1.424500 2.467306 2.849000 2.467306 13 O 2.887490 2.532973 3.840293 4.349000 3.840293 14 C 4.387237 3.897365 5.065383 5.261872 4.387237 15 H 4.874222 4.660218 5.936279 6.267902 5.460037 16 H 4.853500 4.208648 5.237476 5.260704 4.266195 17 H 4.853500 4.208648 5.237476 5.260704 4.266195 18 H 4.647937 3.454536 3.939000 3.454536 2.184034 19 H 5.363500 3.939000 3.454536 2.184034 1.090000 20 H 4.647937 3.454536 2.184034 1.090000 2.184034 21 H 1.090000 2.184034 3.454536 4.647937 4.910093 22 H 2.184034 3.454536 3.939000 5.363500 6.199729 23 H 3.454536 3.939000 3.454536 4.647937 5.903790 24 H 6.267902 5.936279 4.660218 4.874222 6.270585 25 H 5.260704 5.237476 4.208648 4.853500 6.254490 26 H 5.260704 5.237476 4.208648 4.853500 6.254490 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 O 2.532973 1.500000 0.000000 14 C 2.962972 2.598076 1.500000 0.000000 15 H 4.036116 3.499006 2.127933 1.090000 0.000000 16 H 2.912384 2.870214 2.127933 1.090000 1.779963 17 H 2.912384 2.870214 2.127933 1.090000 1.779963 18 H 1.090000 2.184034 2.742582 2.571965 3.651571 19 H 2.184034 3.454536 4.714771 5.009398 6.099373 20 H 3.454536 3.939000 5.439000 6.323861 7.343481 21 H 4.116456 2.697351 2.501140 3.940933 4.207725 22 H 5.903790 4.647937 4.935086 6.416683 6.721237 23 H 6.199729 5.363500 6.249991 7.723528 8.309236 24 H 7.269251 7.127524 8.459523 9.725600 10.577565 25 H 6.988354 6.556931 7.729836 9.098028 9.843955 26 H 6.988354 6.556931 7.729836 9.098028 9.843955 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 2.350685 2.350685 0.000000 19 H 4.762407 4.762407 2.514500 0.000000 20 H 6.277331 6.277331 4.355242 2.514500 0.000000 21 H 4.518142 4.518142 4.812071 5.983431 5.601646 22 H 6.919804 6.919804 6.822548 7.271167 5.983431 23 H 8.064644 8.064644 7.271167 6.822548 4.812071 24 H 9.843955 9.843954 8.309236 6.721237 4.207725 25 H 9.224439 9.394602 8.064644 6.919804 4.518142 26 H 9.394602 9.224439 8.064644 6.919804 4.518142 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 7.343481 6.099373 3.651571 0.000000 25 H 6.277331 4.762407 2.350685 1.779963 0.000000 26 H 6.277331 4.762407 2.350685 1.779963 1.779963 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915865 4.030625 -0.000000 2 8 0 1.915865 2.530625 -0.000000 3 6 0 0.616827 1.780625 -0.000000 4 6 0 -0.616827 2.492875 -0.000000 5 6 0 -1.850480 1.780625 -0.000000 6 6 0 -1.850480 0.356125 0.000000 7 6 0 -0.616827 -0.356125 0.000000 8 6 0 0.616827 0.356125 0.000000 9 6 0 1.850480 -0.356125 0.000000 10 6 0 1.850480 -1.780625 0.000000 11 6 0 0.616827 -2.492875 -0.000000 12 6 0 -0.616827 -1.780625 -0.000000 13 8 0 -1.915865 -2.530625 -0.000000 14 6 0 -1.915865 -4.030625 -0.000000 15 1 0 -2.943527 -4.393958 0.000000 16 1 0 -1.402034 -4.393958 -0.889981 17 1 0 -1.402034 -4.393958 0.889981 18 1 0 0.616827 -3.582875 0.000000 19 1 0 2.794447 -2.325625 0.000000 20 1 0 2.794447 0.188875 -0.000000 21 1 0 -2.794447 -0.188875 -0.000000 22 1 0 -2.794447 2.325625 -0.000000 23 1 0 -0.616827 3.582875 0.000000 24 1 0 2.943527 4.393958 0.000000 25 1 0 1.402034 4.393958 -0.889981 26 1 0 1.402034 4.393958 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4379195 0.4335725 0.3345340 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 826.2847257088 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 1.25D-06 NBF= 159 66 66 159 NBsUse= 447 1.00D-06 EigRej= 7.02D-07 NBFU= 158 66 66 157 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 (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (AU) Virtual (BG) (BG) (AU) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (BU) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BG) (AU) (BG) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AU) (AG) (AU) (BU) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (BU) (AG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.074617704 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (BU) (BG) (AG) (AU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BG) (AU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (AG) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.15192 -19.15192 -10.24970 -10.24970 -10.23024 Alpha occ. eigenvalues -- -10.23023 -10.19604 -10.19558 -10.18598 -10.18598 Alpha occ. eigenvalues -- -10.18496 -10.18496 -10.17816 -10.17816 -1.01119 Alpha occ. eigenvalues -- -1.01058 -0.87163 -0.81422 -0.77278 -0.74833 Alpha occ. eigenvalues -- -0.72026 -0.69630 -0.69143 -0.62501 -0.61853 Alpha occ. eigenvalues -- -0.58045 -0.52189 -0.52039 -0.50173 -0.47602 Alpha occ. eigenvalues -- -0.47575 -0.45646 -0.45511 -0.44924 -0.44232 Alpha occ. eigenvalues -- -0.42785 -0.42225 -0.40882 -0.39954 -0.38821 Alpha occ. eigenvalues -- -0.37518 -0.35243 -0.35079 -0.33391 -0.32024 Alpha occ. eigenvalues -- -0.31430 -0.30882 -0.25449 -0.25191 -0.20252 Alpha virt. eigenvalues -- -0.05127 -0.02622 0.00074 0.00090 0.01438 Alpha virt. eigenvalues -- 0.01829 0.01965 0.02415 0.02691 0.04233 Alpha virt. eigenvalues -- 0.04451 0.04762 0.05048 0.06267 0.06274 Alpha virt. eigenvalues -- 0.06861 0.07460 0.07861 0.08061 0.09283 Alpha virt. eigenvalues -- 0.09559 0.10039 0.10344 0.10496 0.11372 Alpha virt. eigenvalues -- 0.11757 0.12525 0.12577 0.13157 0.13210 Alpha virt. eigenvalues -- 0.14415 0.14674 0.15703 0.16441 0.16675 Alpha virt. eigenvalues -- 0.16763 0.17269 0.17783 0.18095 0.18345 Alpha virt. eigenvalues -- 0.18617 0.19488 0.19572 0.19986 0.20660 Alpha virt. eigenvalues -- 0.20850 0.21388 0.21419 0.21472 0.21987 Alpha virt. eigenvalues -- 0.22530 0.22727 0.23145 0.23378 0.24281 Alpha virt. eigenvalues -- 0.24824 0.25481 0.26483 0.26593 0.27098 Alpha virt. eigenvalues -- 0.28196 0.28346 0.28517 0.29239 0.29621 Alpha virt. eigenvalues -- 0.29671 0.30535 0.30896 0.31101 0.31555 Alpha virt. eigenvalues -- 0.32209 0.33803 0.34133 0.35145 0.35734 Alpha virt. eigenvalues -- 0.36951 0.38241 0.40037 0.41953 0.42029 Alpha virt. eigenvalues -- 0.42924 0.42964 0.44117 0.45410 0.46025 Alpha virt. eigenvalues -- 0.47340 0.48060 0.48906 0.50232 0.50443 Alpha virt. eigenvalues -- 0.51434 0.52496 0.53093 0.53563 0.53637 Alpha virt. eigenvalues -- 0.54478 0.55023 0.56204 0.56675 0.57705 Alpha virt. eigenvalues -- 0.58268 0.58273 0.58724 0.59157 0.59907 Alpha virt. eigenvalues -- 0.61014 0.61060 0.62441 0.62592 0.63009 Alpha virt. eigenvalues -- 0.63963 0.64191 0.64224 0.66571 0.67090 Alpha virt. eigenvalues -- 0.67309 0.67346 0.68163 0.68281 0.68697 Alpha virt. eigenvalues -- 0.70334 0.70864 0.72243 0.73368 0.73378 Alpha virt. eigenvalues -- 0.73524 0.73894 0.74204 0.75748 0.76828 Alpha virt. eigenvalues -- 0.78670 0.79023 0.79137 0.79688 0.80636 Alpha virt. eigenvalues -- 0.81565 0.81642 0.81808 0.83920 0.84746 Alpha virt. eigenvalues -- 0.85621 0.86484 0.86838 0.88868 0.89091 Alpha virt. eigenvalues -- 0.89298 0.91216 0.91282 0.92534 0.96338 Alpha virt. eigenvalues -- 0.97288 0.97625 0.99588 1.02025 1.03930 Alpha virt. eigenvalues -- 1.04895 1.04996 1.07544 1.08262 1.09007 Alpha virt. eigenvalues -- 1.09059 1.11142 1.11209 1.15094 1.16946 Alpha virt. eigenvalues -- 1.16947 1.17561 1.18484 1.18963 1.19383 Alpha virt. eigenvalues -- 1.20535 1.20625 1.22898 1.24643 1.25834 Alpha virt. eigenvalues -- 1.26562 1.26918 1.27171 1.28095 1.29279 Alpha virt. eigenvalues -- 1.31875 1.32053 1.32716 1.33939 1.34379 Alpha virt. eigenvalues -- 1.36210 1.36618 1.36961 1.39028 1.42051 Alpha virt. eigenvalues -- 1.42446 1.43374 1.43695 1.43970 1.46836 Alpha virt. eigenvalues -- 1.49214 1.50194 1.51456 1.51972 1.52820 Alpha virt. eigenvalues -- 1.54222 1.55336 1.58150 1.59797 1.61555 Alpha virt. eigenvalues -- 1.63768 1.66990 1.67325 1.68555 1.68641 Alpha virt. eigenvalues -- 1.70199 1.72128 1.73434 1.75926 1.78134 Alpha virt. eigenvalues -- 1.80264 1.81692 1.81977 1.84041 1.86400 Alpha virt. eigenvalues -- 1.86407 1.89644 1.92337 1.93832 1.93836 Alpha virt. eigenvalues -- 1.95162 2.02240 2.05407 2.11531 2.12215 Alpha virt. eigenvalues -- 2.13367 2.15293 2.16771 2.16996 2.19752 Alpha virt. eigenvalues -- 2.20561 2.21058 2.23118 2.24021 2.25299 Alpha virt. eigenvalues -- 2.28592 2.30293 2.34061 2.34264 2.35130 Alpha virt. eigenvalues -- 2.39667 2.39765 2.39940 2.40799 2.48227 Alpha virt. eigenvalues -- 2.52958 2.59385 2.61430 2.61691 2.61887 Alpha virt. eigenvalues -- 2.62892 2.63136 2.64776 2.65402 2.69335 Alpha virt. eigenvalues -- 2.69720 2.70704 2.71228 2.76279 2.76893 Alpha virt. eigenvalues -- 2.78717 2.80671 2.80762 2.81926 2.82223 Alpha virt. eigenvalues -- 2.83766 2.84119 2.86456 2.86545 2.93936 Alpha virt. eigenvalues -- 2.98548 2.98955 3.04460 3.04509 3.07118 Alpha virt. eigenvalues -- 3.08038 3.08293 3.09918 3.10001 3.12468 Alpha virt. eigenvalues -- 3.12564 3.14644 3.16117 3.17131 3.22514 Alpha virt. eigenvalues -- 3.22719 3.23831 3.24480 3.25658 3.27728 Alpha virt. eigenvalues -- 3.29781 3.29790 3.31174 3.32802 3.33091 Alpha virt. eigenvalues -- 3.33223 3.33634 3.35290 3.36111 3.37374 Alpha virt. eigenvalues -- 3.39571 3.41806 3.43338 3.45616 3.46421 Alpha virt. eigenvalues -- 3.46705 3.48235 3.50530 3.51102 3.53553 Alpha virt. eigenvalues -- 3.55866 3.56050 3.57022 3.58215 3.58362 Alpha virt. eigenvalues -- 3.59172 3.59554 3.60560 3.64424 3.64680 Alpha virt. eigenvalues -- 3.65522 3.66601 3.67730 3.70060 3.71801 Alpha virt. eigenvalues -- 3.74881 3.75551 3.79052 3.80652 3.80984 Alpha virt. eigenvalues -- 3.80991 3.82549 3.83072 3.84207 3.90132 Alpha virt. eigenvalues -- 3.90226 3.91291 3.92981 3.95022 3.96201 Alpha virt. eigenvalues -- 3.99376 4.02576 4.06278 4.08154 4.13102 Alpha virt. eigenvalues -- 4.14544 4.17682 4.17694 4.19625 4.19656 Alpha virt. eigenvalues -- 4.22416 4.29788 4.32850 4.43511 4.55256 Alpha virt. eigenvalues -- 4.56199 4.58844 4.70016 4.75257 5.02302 Alpha virt. eigenvalues -- 5.04286 5.04795 5.18007 5.19990 5.37982 Alpha virt. eigenvalues -- 5.38299 5.63787 5.67293 6.95027 6.95270 Alpha virt. eigenvalues -- 7.00303 7.01056 7.06193 7.06516 7.41936 Alpha virt. eigenvalues -- 7.42188 7.51262 7.51732 23.61723 23.89563 Alpha virt. eigenvalues -- 23.90747 23.90987 23.95695 23.96589 23.98732 Alpha virt. eigenvalues -- 24.00825 24.01839 24.18976 24.20804 24.29042 Alpha virt. eigenvalues -- 50.03321 50.03408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822565 0.187595 -0.033389 -0.207679 -0.011463 -0.000704 2 O 0.187595 8.406637 0.403192 -0.069697 0.052872 -0.002537 3 C -0.033389 0.403192 8.856960 -0.597354 -0.649782 -0.406117 4 C -0.207679 -0.069697 -0.597354 11.487463 -0.443692 0.599841 5 C -0.011463 0.052872 -0.649782 -0.443692 6.911578 0.073090 6 C -0.000704 -0.002537 -0.406117 0.599841 0.073090 6.289828 7 C -0.008205 -0.063469 -1.722262 -1.095030 0.411298 0.499193 8 C 0.141481 -0.269501 -0.462640 -3.848987 0.715291 -0.635272 9 C 0.008340 -0.042235 0.000496 -0.746292 0.081786 -0.021726 10 C 0.010328 0.005369 -0.717936 -0.413752 0.142477 0.081786 11 C -0.004222 -0.003368 0.548152 0.175120 -0.413752 -0.746292 12 C -0.008977 0.007544 0.472205 0.548152 -0.717936 0.000496 13 O 0.000045 0.000038 0.007544 -0.003368 0.005369 -0.042235 14 C -0.000009 0.000045 -0.008977 -0.004222 0.010328 0.008340 15 H -0.000000 0.000000 -0.000258 0.000065 0.001660 0.010534 16 H 0.000000 -0.000000 0.001105 0.000138 -0.001464 -0.009982 17 H 0.000000 -0.000000 0.001105 0.000138 -0.001464 -0.009982 18 H -0.000008 -0.000001 -0.000354 -0.000386 0.000864 -0.002229 19 H -0.000045 -0.000027 0.012508 0.001863 -0.000722 -0.000878 20 H -0.000666 0.007194 0.038334 0.026080 -0.004348 -0.001909 21 H -0.000007 0.000070 0.013050 0.027043 -0.090087 0.421858 22 H 0.000226 -0.000352 -0.012990 -0.033877 0.374310 -0.003870 23 H 0.002082 -0.012078 -0.160431 0.550149 -0.014233 0.021238 24 H 0.395425 -0.040453 0.039571 -0.041117 -0.003359 -0.000580 25 H 0.413629 -0.028866 -0.086422 0.074676 0.019350 0.002566 26 H 0.413629 -0.028866 -0.086422 0.074676 0.019350 0.002566 7 8 9 10 11 12 1 C -0.008205 0.141481 0.008340 0.010328 -0.004222 -0.008977 2 O -0.063469 -0.269501 -0.042235 0.005369 -0.003368 0.007544 3 C -1.722262 -0.462640 0.000496 -0.717936 0.548152 0.472205 4 C -1.095030 -3.848987 -0.746292 -0.413752 0.175120 0.548152 5 C 0.411298 0.715291 0.081786 0.142477 -0.413752 -0.717936 6 C 0.499193 -0.635272 -0.021726 0.081786 -0.746292 0.000496 7 C 10.527121 1.955688 -0.635272 0.715291 -3.848987 -0.462640 8 C 1.955688 10.527121 0.499193 0.411298 -1.095030 -1.722262 9 C -0.635272 0.499193 6.289828 0.073090 0.599841 -0.406117 10 C 0.715291 0.411298 0.073090 6.911578 -0.443692 -0.649782 11 C -3.848987 -1.095030 0.599841 -0.443692 11.487463 -0.597354 12 C -0.462640 -1.722262 -0.406117 -0.649782 -0.597354 8.856960 13 O -0.269501 -0.063469 -0.002537 0.052872 -0.069697 0.403192 14 C 0.141481 -0.008205 -0.000704 -0.011463 -0.207679 -0.033389 15 H 0.012590 0.001223 -0.000580 -0.003359 -0.041117 0.039571 16 H -0.013412 0.001190 0.002566 0.019350 0.074676 -0.086422 17 H -0.013412 0.001190 0.002566 0.019350 0.074676 -0.086422 18 H -0.053237 -0.001896 0.021238 -0.014233 0.550149 -0.160431 19 H -0.014871 0.014172 -0.003870 0.374310 -0.033877 -0.012990 20 H -0.009361 -0.080419 0.421858 -0.090087 0.027043 0.013050 21 H -0.080419 -0.009361 -0.001909 -0.004348 0.026080 0.038334 22 H 0.014172 -0.014871 -0.000878 -0.000722 0.001863 0.012508 23 H -0.001896 -0.053237 -0.002229 0.000864 -0.000386 -0.000354 24 H 0.001223 0.012590 0.010534 0.001660 0.000065 -0.000258 25 H 0.001190 -0.013412 -0.009982 -0.001464 0.000138 0.001105 26 H 0.001190 -0.013412 -0.009982 -0.001464 0.000138 0.001105 13 14 15 16 17 18 1 C 0.000045 -0.000009 -0.000000 0.000000 0.000000 -0.000008 2 O 0.000038 0.000045 0.000000 -0.000000 -0.000000 -0.000001 3 C 0.007544 -0.008977 -0.000258 0.001105 0.001105 -0.000354 4 C -0.003368 -0.004222 0.000065 0.000138 0.000138 -0.000386 5 C 0.005369 0.010328 0.001660 -0.001464 -0.001464 0.000864 6 C -0.042235 0.008340 0.010534 -0.009982 -0.009982 -0.002229 7 C -0.269501 0.141481 0.012590 -0.013412 -0.013412 -0.053237 8 C -0.063469 -0.008205 0.001223 0.001190 0.001190 -0.001896 9 C -0.002537 -0.000704 -0.000580 0.002566 0.002566 0.021238 10 C 0.052872 -0.011463 -0.003359 0.019350 0.019350 -0.014233 11 C -0.069697 -0.207679 -0.041117 0.074676 0.074676 0.550149 12 C 0.403192 -0.033389 0.039571 -0.086422 -0.086422 -0.160431 13 O 8.406637 0.187595 -0.040453 -0.028866 -0.028866 -0.012078 14 C 0.187595 4.822565 0.395425 0.413629 0.413629 0.002082 15 H -0.040453 0.395425 0.537712 -0.028475 -0.028475 0.000139 16 H -0.028866 0.413629 -0.028475 0.567545 -0.048323 -0.000563 17 H -0.028866 0.413629 -0.028475 -0.048323 0.567545 -0.000563 18 H -0.012078 0.002082 0.000139 -0.000563 -0.000563 0.583517 19 H -0.000352 0.000226 -0.000001 0.000031 0.000031 -0.004755 20 H 0.000070 -0.000007 -0.000000 0.000001 0.000001 -0.000329 21 H 0.007194 -0.000666 0.000014 0.000027 0.000027 0.000003 22 H -0.000027 -0.000045 -0.000000 0.000000 0.000000 -0.000001 23 H -0.000001 -0.000008 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000045 -0.000666 -0.000007 0.000226 0.002082 0.395425 2 O -0.000027 0.007194 0.000070 -0.000352 -0.012078 -0.040453 3 C 0.012508 0.038334 0.013050 -0.012990 -0.160431 0.039571 4 C 0.001863 0.026080 0.027043 -0.033877 0.550149 -0.041117 5 C -0.000722 -0.004348 -0.090087 0.374310 -0.014233 -0.003359 6 C -0.000878 -0.001909 0.421858 -0.003870 0.021238 -0.000580 7 C -0.014871 -0.009361 -0.080419 0.014172 -0.001896 0.001223 8 C 0.014172 -0.080419 -0.009361 -0.014871 -0.053237 0.012590 9 C -0.003870 0.421858 -0.001909 -0.000878 -0.002229 0.010534 10 C 0.374310 -0.090087 -0.004348 -0.000722 0.000864 0.001660 11 C -0.033877 0.027043 0.026080 0.001863 -0.000386 0.000065 12 C -0.012990 0.013050 0.038334 0.012508 -0.000354 -0.000258 13 O -0.000352 0.000070 0.007194 -0.000027 -0.000001 0.000000 14 C 0.000226 -0.000007 -0.000666 -0.000045 -0.000008 -0.000000 15 H -0.000001 -0.000000 0.000014 -0.000000 -0.000000 0.000000 16 H 0.000031 0.000001 0.000027 0.000000 0.000000 -0.000000 17 H 0.000031 0.000001 0.000027 0.000000 0.000000 -0.000000 18 H -0.004755 -0.000329 0.000003 -0.000001 0.000000 -0.000000 19 H 0.581009 -0.004171 0.000001 0.000000 -0.000001 -0.000000 20 H -0.004171 0.540609 0.000021 0.000001 0.000003 0.000014 21 H 0.000001 0.000021 0.540609 -0.004171 -0.000329 -0.000000 22 H 0.000000 0.000001 -0.004171 0.581009 -0.004755 -0.000001 23 H -0.000001 0.000003 -0.000329 -0.004755 0.583517 0.000139 24 H -0.000000 0.000014 -0.000000 -0.000001 0.000139 0.537712 25 H 0.000000 0.000027 0.000001 0.000031 -0.000563 -0.028475 26 H 0.000000 0.000027 0.000001 0.000031 -0.000563 -0.028475 25 26 1 C 0.413629 0.413629 2 O -0.028866 -0.028866 3 C -0.086422 -0.086422 4 C 0.074676 0.074676 5 C 0.019350 0.019350 6 C 0.002566 0.002566 7 C 0.001190 0.001190 8 C -0.013412 -0.013412 9 C -0.009982 -0.009982 10 C -0.001464 -0.001464 11 C 0.000138 0.000138 12 C 0.001105 0.001105 13 O -0.000000 -0.000000 14 C 0.000000 0.000000 15 H -0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000027 0.000027 21 H 0.000001 0.000001 22 H 0.000031 0.000031 23 H -0.000563 -0.000563 24 H -0.028475 -0.028475 25 H 0.567545 -0.048323 26 H -0.048323 0.567545 Mulliken charges: 1 1 C -0.119973 2 O -0.509108 3 C 0.551112 4 C -0.059950 5 C -0.467323 6 C -0.127024 7 C 0.011537 8 C 0.011537 9 C -0.127024 10 C -0.467323 11 C -0.059950 12 C 0.551112 13 O -0.509108 14 C -0.119973 15 H 0.143785 16 H 0.137249 17 H 0.137249 18 H 0.093073 19 H 0.092410 20 H 0.116962 21 H 0.116962 22 H 0.092410 23 H 0.093073 24 H 0.143785 25 H 0.137249 26 H 0.137249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298311 2 O -0.509108 3 C 0.551112 4 C 0.033123 5 C -0.374913 6 C -0.010062 7 C 0.011537 8 C 0.011537 9 C -0.010062 10 C -0.374913 11 C 0.033123 12 C 0.551112 13 O -0.509108 14 C 0.298311 Electronic spatial extent (au): = 3247.3328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.9429 YY= -56.4518 ZZ= -88.4085 XY= 3.1820 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0085 YY= 18.4826 ZZ= -13.4741 XY= 3.1820 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.4454 YYYY= -2399.0064 ZZZZ= -115.2505 XXXY= -318.6937 XXXZ= -0.0000 YYYX= -137.8462 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -591.0376 XXZZ= -258.3386 YYZZ= -528.6816 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -105.9373 N-N= 8.262847257088D+02 E-N=-3.084873562575D+03 KE= 6.111858677598D+02 Symmetry AG KE= 2.953716587081D+02 Symmetry BG KE= 1.088370244002D+01 Symmetry AU KE= 1.321102569350D+01 Symmetry BU KE= 2.917194809182D+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 0.018030079 -0.000000001 0.032627444 2 8 0.034867746 -0.000000000 0.011806680 3 6 0.003052144 0.000000001 -0.061532914 4 6 -0.020655920 -0.000000000 0.019226685 5 6 -0.013233346 -0.000000000 0.033455958 6 6 0.000085746 0.000000000 -0.037335397 7 6 0.032629493 -0.000000000 0.001405692 8 6 -0.032629493 0.000000000 -0.001405692 9 6 -0.000085746 -0.000000000 0.037335397 10 6 0.013233346 0.000000000 -0.033455958 11 6 0.020655920 0.000000000 -0.019226685 12 6 -0.003052144 -0.000000001 0.061532914 13 8 -0.034867746 0.000000000 -0.011806680 14 6 -0.018030079 0.000000001 -0.032627444 15 1 0.000959013 0.000000000 -0.010706420 16 1 0.000085986 0.001299731 0.000386410 17 1 0.000085986 -0.001299731 0.000386410 18 1 -0.000691403 0.000000000 -0.006489758 19 1 0.004696648 -0.000000000 -0.002407052 20 1 0.006543362 -0.000000000 0.002205464 21 1 -0.006543362 0.000000000 -0.002205464 22 1 -0.004696648 0.000000000 0.002407052 23 1 0.000691403 -0.000000000 0.006489758 24 1 -0.000959013 -0.000000000 0.010706420 25 1 -0.000085986 0.001299731 -0.000386410 26 1 -0.000085986 -0.001299731 -0.000386410 ------------------------------------------------------------------- Cartesian Forces: Max 0.061532914 RMS 0.017043780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072013056 RMS 0.014415174 Search for a local minimum. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01508 Eigenvalues --- 0.01520 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 0.09988 Eigenvalues --- 0.09988 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22063 0.22126 0.23510 0.23547 0.24888 Eigenvalues --- 0.24949 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.32377 0.32377 0.32377 0.32377 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 --- 0.34813 0.36662 0.38417 0.38892 0.39915 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-6.63793760D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.08761841 RMS(Int)= 0.00053178 Iteration 2 RMS(Cart)= 0.00066659 RMS(Int)= 0.00005701 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005701 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005701 ClnCor: largest displacement from symmetrization is 6.55D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04256 0.00000 -0.07833 -0.07833 2.75626 R2 2.05980 -0.00266 0.00000 -0.00461 -0.00461 2.05519 R3 2.05980 0.00115 0.00000 0.00199 0.00199 2.06179 R4 2.05980 0.00115 0.00000 0.00199 0.00199 2.06179 R5 2.83459 -0.07201 0.00000 -0.13253 -0.13253 2.70206 R6 2.69191 -0.03982 0.00000 -0.05989 -0.05984 2.63207 R7 2.69191 -0.01358 0.00000 -0.01935 -0.01933 2.67259 R8 2.69191 -0.01465 0.00000 -0.02335 -0.02332 2.66859 R9 2.05980 -0.00649 0.00000 -0.01124 -0.01124 2.04856 R10 2.69191 -0.04084 0.00000 -0.06133 -0.06135 2.63057 R11 2.05980 -0.00527 0.00000 -0.00913 -0.00913 2.05067 R12 2.69191 -0.00961 0.00000 -0.01340 -0.01344 2.67847 R13 2.05980 -0.00677 0.00000 -0.01173 -0.01173 2.04808 R14 2.69191 -0.00416 0.00000 -0.00291 -0.00296 2.68896 R15 2.69191 -0.01358 0.00000 -0.01935 -0.01933 2.67259 R16 2.69191 -0.00961 0.00000 -0.01340 -0.01344 2.67847 R17 2.69191 -0.04084 0.00000 -0.06133 -0.06135 2.63057 R18 2.05980 -0.00677 0.00000 -0.01173 -0.01173 2.04808 R19 2.69191 -0.01465 0.00000 -0.02335 -0.02332 2.66859 R20 2.05980 -0.00527 0.00000 -0.00913 -0.00913 2.05067 R21 2.69191 -0.03982 0.00000 -0.05989 -0.05984 2.63207 R22 2.05980 -0.00649 0.00000 -0.01124 -0.01124 2.04856 R23 2.83459 -0.07201 0.00000 -0.13253 -0.13253 2.70206 R24 2.83459 -0.04256 0.00000 -0.07833 -0.07833 2.75626 R25 2.05980 -0.00266 0.00000 -0.00461 -0.00461 2.05519 R26 2.05980 0.00115 0.00000 0.00199 0.00199 2.06179 R27 2.05980 0.00115 0.00000 0.00199 0.00199 2.06179 A1 1.91063 -0.01713 0.00000 -0.05676 -0.05689 1.85374 A2 1.91063 0.00321 0.00000 0.01138 0.01121 1.92184 A3 1.91063 0.00321 0.00000 0.01138 0.01121 1.92184 A4 1.91063 0.00432 0.00000 0.01128 0.01114 1.92178 A5 1.91063 0.00432 0.00000 0.01128 0.01114 1.92178 A6 1.91063 0.00208 0.00000 0.01145 0.01123 1.92186 A7 2.09440 -0.02557 0.00000 -0.05803 -0.05803 2.03636 A8 2.09440 0.01275 0.00000 0.02863 0.02860 2.12299 A9 2.09440 -0.02178 0.00000 -0.04974 -0.04977 2.04463 A10 2.09440 0.00902 0.00000 0.02111 0.02117 2.11556 A11 2.09440 -0.00029 0.00000 -0.00425 -0.00419 2.09020 A12 2.09440 0.00086 0.00000 0.00438 0.00435 2.09875 A13 2.09440 -0.00056 0.00000 -0.00013 -0.00016 2.09424 A14 2.09440 0.00487 0.00000 0.00880 0.00880 2.10319 A15 2.09440 -0.00271 0.00000 -0.00527 -0.00526 2.08913 A16 2.09440 -0.00216 0.00000 -0.00354 -0.00353 2.09086 A17 2.09440 -0.00135 0.00000 -0.00247 -0.00254 2.09185 A18 2.09440 0.00208 0.00000 0.00568 0.00572 2.10011 A19 2.09440 -0.00073 0.00000 -0.00321 -0.00318 2.09122 A20 2.09440 0.00071 0.00000 0.00400 0.00393 2.09832 A21 2.09440 0.01225 0.00000 0.02319 0.02323 2.11763 A22 2.09440 -0.01296 0.00000 -0.02719 -0.02716 2.06724 A23 2.09440 -0.01296 0.00000 -0.02719 -0.02716 2.06724 A24 2.09440 0.01225 0.00000 0.02319 0.02323 2.11763 A25 2.09440 0.00071 0.00000 0.00400 0.00393 2.09832 A26 2.09440 -0.00135 0.00000 -0.00247 -0.00254 2.09185 A27 2.09440 -0.00073 0.00000 -0.00321 -0.00318 2.09122 A28 2.09440 0.00208 0.00000 0.00568 0.00572 2.10011 A29 2.09440 0.00487 0.00000 0.00880 0.00880 2.10319 A30 2.09440 -0.00216 0.00000 -0.00354 -0.00353 2.09086 A31 2.09440 -0.00271 0.00000 -0.00527 -0.00526 2.08913 A32 2.09440 -0.00029 0.00000 -0.00425 -0.00419 2.09020 A33 2.09440 -0.00056 0.00000 -0.00013 -0.00016 2.09424 A34 2.09440 0.00086 0.00000 0.00438 0.00435 2.09875 A35 2.09440 0.00902 0.00000 0.02111 0.02117 2.11556 A36 2.09440 -0.02178 0.00000 -0.04974 -0.04977 2.04463 A37 2.09440 0.01275 0.00000 0.02863 0.02860 2.12299 A38 2.09440 -0.02557 0.00000 -0.05803 -0.05803 2.03636 A39 1.91063 -0.01713 0.00000 -0.05676 -0.05689 1.85374 A40 1.91063 0.00321 0.00000 0.01138 0.01121 1.92184 A41 1.91063 0.00321 0.00000 0.01138 0.01121 1.92184 A42 1.91063 0.00432 0.00000 0.01128 0.01114 1.92178 A43 1.91063 0.00432 0.00000 0.01128 0.01114 1.92178 A44 1.91063 0.00208 0.00000 0.01145 0.01123 1.92186 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00324 0.00000 -0.01398 -0.01405 -1.06124 D3 1.04720 0.00324 0.00000 0.01398 0.01405 1.06124 D4 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D5 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D39 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 -0.00324 0.00000 -0.01398 -0.01405 -1.06124 D54 1.04720 0.00324 0.00000 0.01398 0.01405 1.06124 Item Value Threshold Converged? Maximum Force 0.072013 0.000450 NO RMS Force 0.014415 0.000300 NO Maximum Displacement 0.330475 0.001800 NO RMS Displacement 0.087468 0.001200 NO Predicted change in Energy=-3.356407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087212 0.000000 0.139134 2 8 0 0.053641 0.000000 1.597299 3 6 0 1.316214 0.000000 2.268444 4 6 0 2.517948 -0.000000 1.564303 5 6 0 3.742479 -0.000000 2.267661 6 6 0 3.757820 -0.000000 3.659612 7 6 0 2.536379 -0.000000 4.378688 8 6 0 1.295350 -0.000000 3.682562 9 6 0 0.073910 -0.000000 4.401638 10 6 0 0.089250 -0.000000 5.793589 11 6 0 1.313782 -0.000000 6.496947 12 6 0 2.515515 -0.000000 5.792806 13 8 0 3.778089 -0.000000 6.463951 14 6 0 3.744517 -0.000000 7.922116 15 1 0 4.781565 -0.000000 8.249703 16 1 0 3.236269 0.894363 8.285704 17 1 0 3.236269 -0.894363 8.285704 18 1 0 1.316019 -0.000000 7.580996 19 1 0 -0.846445 -0.000000 6.343193 20 1 0 -0.867545 0.000000 3.864725 21 1 0 4.699274 -0.000000 4.196525 22 1 0 4.678175 -0.000000 1.718057 23 1 0 2.515710 0.000000 0.480254 24 1 0 -0.949836 0.000000 -0.188453 25 1 0 0.595461 0.894363 -0.224454 26 1 0 0.595461 -0.894363 -0.224454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458551 0.000000 3 C 2.458537 1.429870 0.000000 4 C 2.817726 2.464528 1.392831 0.000000 5 C 4.229846 3.749255 2.426266 1.412158 0.000000 6 C 5.085973 4.239585 2.810122 2.434667 1.392036 7 C 4.896144 3.728286 2.437607 2.814445 2.431278 8 C 3.743725 2.426967 1.414272 2.445765 2.826727 9 C 4.262524 2.804412 2.468569 3.744835 4.244085 10 C 5.654455 4.196442 3.732571 4.877031 5.077229 11 C 6.475048 5.059102 4.228503 5.077499 4.877031 12 C 6.153101 4.864474 3.722827 4.228503 3.732571 13 O 7.322969 6.128281 4.864474 5.059102 4.196442 14 C 8.599458 7.322969 6.153101 6.475048 5.654455 15 H 9.371140 8.161358 6.912605 7.058225 6.071617 16 H 8.779694 7.460816 6.379177 6.818585 6.105160 17 H 8.779694 7.460816 6.379177 6.818585 6.105160 18 H 7.542630 6.115410 5.312552 6.135571 5.841168 19 H 6.273919 4.830494 4.613098 5.844393 6.137442 20 H 3.845983 2.447408 2.704979 4.093104 4.878825 21 H 6.142762 5.323334 3.893917 3.418593 2.153131 22 H 4.854887 4.626111 3.406715 2.165692 1.085168 23 H 2.452339 2.703623 2.153234 1.084051 2.167899 24 H 1.087558 2.048383 3.342354 3.885573 5.296255 25 H 1.091053 2.100532 2.744797 2.774075 4.112693 26 H 1.091053 2.100532 2.744797 2.774075 4.112693 6 7 8 9 10 6 C 0.000000 7 C 1.417387 0.000000 8 C 2.462576 1.422935 0.000000 9 C 3.757898 2.462576 1.417387 0.000000 10 C 4.244085 2.826727 2.431278 1.392036 0.000000 11 C 3.744835 2.445765 2.814445 2.434667 1.412158 12 C 2.468569 1.414272 2.437607 2.810122 2.426266 13 O 2.804412 2.426967 3.728286 4.239585 3.749255 14 C 4.262524 3.743725 4.896144 5.085973 4.229846 15 H 4.702870 4.475000 5.745648 6.080266 5.296255 16 H 4.740530 4.068723 5.075033 5.087865 4.112693 17 H 4.740530 4.068723 5.075033 5.087865 4.112693 18 H 4.619485 3.426961 3.898488 3.413379 2.167899 19 H 5.329246 3.911877 3.415588 2.148649 1.085168 20 H 4.629910 3.442507 2.170552 1.083795 2.153131 21 H 1.083795 2.170552 3.442507 4.629910 4.878825 22 H 2.148649 3.415588 3.911877 5.329246 6.137442 23 H 3.413379 3.898488 3.426961 4.619485 5.841168 24 H 6.080266 5.745648 4.475000 4.702870 6.071617 25 H 5.087865 5.075033 4.068723 4.740530 6.105160 26 H 5.087865 5.075033 4.068723 4.740530 6.105160 11 12 13 14 15 11 C 0.000000 12 C 1.392831 0.000000 13 O 2.464528 1.429870 0.000000 14 C 2.817726 2.458537 1.458551 0.000000 15 H 3.885573 3.342354 2.048383 1.087558 0.000000 16 H 2.774075 2.744797 2.100532 1.091053 1.785811 17 H 2.774075 2.744797 2.100532 1.091053 1.785811 18 H 1.084051 2.153234 2.703623 2.452339 3.529473 19 H 2.165692 3.406715 4.626111 4.854887 5.942162 20 H 3.418593 3.893917 5.323334 6.142762 7.151257 21 H 4.093104 2.704979 2.447408 3.845983 4.054014 22 H 5.844393 4.613098 4.830494 6.273919 6.532465 23 H 6.135571 5.312552 6.115410 7.542630 8.093111 24 H 7.058225 6.912605 8.161358 9.371140 10.200561 25 H 6.818585 6.379177 7.460816 8.779694 9.493929 26 H 6.818585 6.379177 7.460816 8.779694 9.493929 16 17 18 19 20 16 H 0.000000 17 H 1.788725 0.000000 18 H 2.232455 2.232455 0.000000 19 H 4.608881 4.608881 2.491668 0.000000 20 H 6.098051 6.098051 4.310292 2.478558 0.000000 21 H 4.434146 4.434146 4.785505 5.946695 5.576698 22 H 6.783285 6.783285 6.758561 7.205089 5.946695 23 H 7.889495 7.889495 7.201375 6.758561 4.785505 24 H 9.493929 9.493929 8.093111 6.532465 4.054014 25 H 8.910480 9.088244 7.889495 6.783285 4.434146 26 H 9.088244 8.910480 7.889495 6.783285 4.434146 21 22 23 24 25 21 H 0.000000 22 H 2.478558 0.000000 23 H 4.310292 2.491668 0.000000 24 H 7.151257 5.942162 3.529473 0.000000 25 H 6.098051 4.608881 2.232455 1.785811 0.000000 26 H 6.098051 4.608881 2.232455 1.785811 1.788725 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474992 4.273412 -0.000000 2 8 0 0.977332 2.904097 -0.000000 3 6 0 -0.001105 1.861413 -0.000000 4 6 0 -1.365777 2.140070 -0.000000 5 6 0 -2.297813 1.079175 0.000000 6 6 0 -1.863136 -0.243255 0.000000 7 6 0 -0.474992 -0.529687 0.000000 8 6 0 0.474992 0.529687 0.000000 9 6 0 1.863136 0.243255 -0.000000 10 6 0 2.297813 -1.079175 -0.000000 11 6 0 1.365777 -2.140070 -0.000000 12 6 0 0.001105 -1.861413 -0.000000 13 8 0 -0.977332 -2.904097 -0.000000 14 6 0 -0.474992 -4.273412 -0.000000 15 1 0 -1.350840 -4.918139 0.000000 16 1 0 0.123397 -4.453531 -0.894363 17 1 0 0.123397 -4.453531 0.894363 18 1 0 1.713493 -3.166842 0.000000 19 1 0 3.360810 -1.297415 -0.000000 20 1 0 2.580953 1.055258 -0.000000 21 1 0 -2.580953 -1.055258 -0.000000 22 1 0 -3.360810 1.297415 0.000000 23 1 0 -1.713493 3.166842 0.000000 24 1 0 1.350840 4.918139 0.000000 25 1 0 -0.123397 4.453531 -0.894363 26 1 0 -0.123397 4.453531 0.894363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4669345 0.4611977 0.3524602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 843.7684212951 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 1.06D-06 NBF= 159 66 66 159 NBsUse= 447 1.00D-06 EigRej= 6.19D-07 NBFU= 158 66 66 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.986567 0.000000 -0.000000 -0.163359 Ang= -18.80 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (BU) (BG) (AG) (AU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BG) (AU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AU) (BG) (AG) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.109231562 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0050 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 0.002479872 -0.000000000 0.021297978 2 8 0.027924417 -0.000000000 0.004110483 3 6 -0.011773178 0.000000001 -0.037349267 4 6 -0.008749313 -0.000000000 0.007279498 5 6 -0.003302311 -0.000000000 0.016965084 6 6 0.001229686 0.000000000 -0.018066017 7 6 0.012862357 -0.000000000 -0.002689424 8 6 -0.012862357 0.000000000 0.002689424 9 6 -0.001229686 -0.000000000 0.018066017 10 6 0.003302311 0.000000000 -0.016965084 11 6 0.008749313 0.000000000 -0.007279498 12 6 0.011773178 -0.000000001 0.037349267 13 8 -0.027924417 0.000000000 -0.004110483 14 6 -0.002479872 0.000000000 -0.021297978 15 1 0.000236846 0.000000000 -0.002205983 16 1 0.000383074 0.000573767 0.001474085 17 1 0.000383074 -0.000573767 0.001474085 18 1 -0.001705688 0.000000000 -0.003303816 19 1 0.001540622 -0.000000000 -0.000296018 20 1 0.002748400 -0.000000000 0.000266465 21 1 -0.002748400 0.000000000 -0.000266465 22 1 -0.001540622 0.000000000 0.000296018 23 1 0.001705688 -0.000000000 0.003303816 24 1 -0.000236846 -0.000000000 0.002205983 25 1 -0.000383074 0.000573767 -0.001474085 26 1 -0.000383074 -0.000573767 -0.001474085 ------------------------------------------------------------------- Cartesian Forces: Max 0.037349267 RMS 0.009809671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037541439 RMS 0.006641814 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.46D-02 DEPred=-3.36D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0386D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01515 Eigenvalues --- 0.01526 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 0.09880 Eigenvalues --- 0.09913 0.10320 0.10320 0.15814 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16445 Eigenvalues --- 0.21183 0.22061 0.22177 0.23511 0.23556 Eigenvalues --- 0.24904 0.24946 0.25000 0.25000 0.26278 Eigenvalues --- 0.31125 0.32377 0.32377 0.32493 0.34797 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34901 0.36449 0.38336 0.38965 0.39892 Eigenvalues --- 0.41368 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.46934 RFO step: Lambda=-7.58901085D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.57016. Iteration 1 RMS(Cart)= 0.06824007 RMS(Int)= 0.00159571 Iteration 2 RMS(Cart)= 0.00272619 RMS(Int)= 0.00007173 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00007171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007171 ClnCor: largest displacement from symmetrization is 3.95D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75626 -0.02051 -0.04466 -0.02637 -0.07102 2.68524 R2 2.05519 -0.00044 -0.00263 0.00214 -0.00050 2.05469 R3 2.06179 0.00078 0.00113 0.00170 0.00283 2.06462 R4 2.06179 0.00078 0.00113 0.00170 0.00283 2.06462 R5 2.70206 -0.03754 -0.07556 -0.05800 -0.13356 2.56851 R6 2.63207 -0.01384 -0.03412 -0.00117 -0.03525 2.59682 R7 2.67259 0.00240 -0.01102 0.02663 0.01560 2.68819 R8 2.66859 -0.00262 -0.01330 0.00796 -0.00528 2.66331 R9 2.04856 -0.00331 -0.00641 -0.00465 -0.01106 2.03750 R10 2.63057 -0.01743 -0.03498 -0.01434 -0.04931 2.58126 R11 2.05067 -0.00148 -0.00521 0.00154 -0.00366 2.04701 R12 2.67847 -0.00252 -0.00766 0.00233 -0.00538 2.67309 R13 2.04808 -0.00252 -0.00669 -0.00075 -0.00744 2.04064 R14 2.68896 0.00089 -0.00169 0.00963 0.00783 2.69679 R15 2.67259 0.00240 -0.01102 0.02663 0.01560 2.68819 R16 2.67847 -0.00252 -0.00766 0.00233 -0.00538 2.67309 R17 2.63057 -0.01743 -0.03498 -0.01434 -0.04931 2.58126 R18 2.04808 -0.00252 -0.00669 -0.00075 -0.00744 2.04064 R19 2.66859 -0.00262 -0.01330 0.00796 -0.00528 2.66331 R20 2.05067 -0.00148 -0.00521 0.00154 -0.00366 2.04701 R21 2.63207 -0.01384 -0.03412 -0.00117 -0.03525 2.59682 R22 2.04856 -0.00331 -0.00641 -0.00465 -0.01106 2.03750 R23 2.70206 -0.03754 -0.07556 -0.05800 -0.13356 2.56851 R24 2.75626 -0.02051 -0.04466 -0.02637 -0.07102 2.68524 R25 2.05519 -0.00044 -0.00263 0.00214 -0.00050 2.05469 R26 2.06179 0.00078 0.00113 0.00170 0.00283 2.06462 R27 2.06179 0.00078 0.00113 0.00170 0.00283 2.06462 A1 1.85374 -0.00454 -0.03244 0.02309 -0.00941 1.84433 A2 1.92184 0.00244 0.00639 0.01062 0.01680 1.93865 A3 1.92184 0.00244 0.00639 0.01062 0.01680 1.93865 A4 1.92178 -0.00007 0.00635 -0.01559 -0.00930 1.91248 A5 1.92178 -0.00007 0.00635 -0.01559 -0.00930 1.91248 A6 1.92186 -0.00029 0.00640 -0.01200 -0.00592 1.91594 A7 2.03636 0.00244 -0.03309 0.07197 0.03888 2.07524 A8 2.12299 0.01183 0.01631 0.04250 0.05880 2.18179 A9 2.04463 -0.01216 -0.02838 -0.02634 -0.05472 1.98990 A10 2.11556 0.00033 0.01207 -0.01616 -0.00407 2.11149 A11 2.09020 0.00040 -0.00239 0.00330 0.00099 2.09120 A12 2.09875 0.00154 0.00248 0.01196 0.01440 2.11314 A13 2.09424 -0.00194 -0.00009 -0.01526 -0.01539 2.07885 A14 2.10319 0.00349 0.00502 0.00886 0.01393 2.11712 A15 2.08913 -0.00228 -0.00300 -0.00844 -0.01146 2.07767 A16 2.09086 -0.00121 -0.00202 -0.00043 -0.00247 2.08839 A17 2.09185 0.00018 -0.00145 0.00229 0.00079 2.09264 A18 2.10011 0.00107 0.00326 0.00442 0.00771 2.10782 A19 2.09122 -0.00125 -0.00181 -0.00671 -0.00850 2.08272 A20 2.09832 -0.00088 0.00224 -0.00796 -0.00579 2.09253 A21 2.11763 0.00440 0.01325 -0.00171 0.01164 2.12927 A22 2.06724 -0.00352 -0.01548 0.00967 -0.00585 2.06139 A23 2.06724 -0.00352 -0.01548 0.00967 -0.00585 2.06139 A24 2.11763 0.00440 0.01325 -0.00171 0.01164 2.12927 A25 2.09832 -0.00088 0.00224 -0.00796 -0.00579 2.09253 A26 2.09185 0.00018 -0.00145 0.00229 0.00079 2.09264 A27 2.09122 -0.00125 -0.00181 -0.00671 -0.00850 2.08272 A28 2.10011 0.00107 0.00326 0.00442 0.00771 2.10782 A29 2.10319 0.00349 0.00502 0.00886 0.01393 2.11712 A30 2.09086 -0.00121 -0.00202 -0.00043 -0.00247 2.08839 A31 2.08913 -0.00228 -0.00300 -0.00844 -0.01146 2.07767 A32 2.09020 0.00040 -0.00239 0.00330 0.00099 2.09120 A33 2.09424 -0.00194 -0.00009 -0.01526 -0.01539 2.07885 A34 2.09875 0.00154 0.00248 0.01196 0.01440 2.11314 A35 2.11556 0.00033 0.01207 -0.01616 -0.00407 2.11149 A36 2.04463 -0.01216 -0.02838 -0.02634 -0.05472 1.98990 A37 2.12299 0.01183 0.01631 0.04250 0.05880 2.18179 A38 2.03636 0.00244 -0.03309 0.07197 0.03888 2.07524 A39 1.85374 -0.00454 -0.03244 0.02309 -0.00941 1.84433 A40 1.92184 0.00244 0.00639 0.01062 0.01680 1.93865 A41 1.92184 0.00244 0.00639 0.01062 0.01680 1.93865 A42 1.92178 -0.00007 0.00635 -0.01559 -0.00930 1.91248 A43 1.92178 -0.00007 0.00635 -0.01559 -0.00930 1.91248 A44 1.92186 -0.00029 0.00640 -0.01200 -0.00592 1.91594 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06124 -0.00142 -0.00801 0.00055 -0.00766 -1.06890 D3 1.06124 0.00142 0.00801 -0.00055 0.00766 1.06890 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D8 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D37 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.06124 -0.00142 -0.00801 0.00055 -0.00766 -1.06890 D54 1.06124 0.00142 0.00801 -0.00055 0.00766 1.06890 Item Value Threshold Converged? Maximum Force 0.037541 0.000450 NO RMS Force 0.006642 0.000300 NO Maximum Displacement 0.316904 0.001800 NO RMS Displacement 0.068648 0.001200 NO Predicted change in Energy=-1.145379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075921 0.000000 0.225622 2 8 0 0.139777 0.000000 1.645152 3 6 0 1.357996 0.000000 2.247940 4 6 0 2.563743 -0.000000 1.588744 5 6 0 3.765198 -0.000000 2.325498 6 6 0 3.760064 -0.000000 3.691433 7 6 0 2.531159 -0.000000 4.391942 8 6 0 1.300570 -0.000000 3.669308 9 6 0 0.071665 -0.000000 4.369817 10 6 0 0.066532 -0.000000 5.735752 11 6 0 1.267986 -0.000000 6.472506 12 6 0 2.473733 -0.000000 5.813310 13 8 0 3.691952 -0.000000 6.416098 14 6 0 3.755808 -0.000000 7.835628 15 1 0 4.814823 -0.000000 8.082005 16 1 0 3.283507 0.893734 8.250163 17 1 0 3.283507 -0.893734 8.250163 18 1 0 1.222681 -0.000000 7.549752 19 1 0 -0.876814 -0.000000 6.268186 20 1 0 -0.854106 0.000000 3.813901 21 1 0 4.685835 -0.000000 4.247349 22 1 0 4.708544 -0.000000 1.793064 23 1 0 2.609048 0.000000 0.511498 24 1 0 -0.983093 0.000000 -0.020755 25 1 0 0.548222 0.893734 -0.188913 26 1 0 0.548222 -0.893734 -0.188913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420966 0.000000 3 C 2.394470 1.359195 0.000000 4 C 2.836787 2.424622 1.374178 0.000000 5 C 4.245025 3.688705 2.408450 1.409361 0.000000 6 C 5.058138 4.158575 2.802428 2.419191 1.365945 7 C 4.835951 3.641917 2.443984 2.803387 2.406874 8 C 3.654961 2.333377 1.422528 2.433999 2.807172 9 C 4.144198 2.725516 2.481333 3.734276 4.221543 10 C 5.510139 4.091256 3.719236 4.840841 5.030901 11 C 6.359606 4.957439 4.225525 5.052733 4.840841 12 C 6.080441 4.777122 3.735872 4.225525 3.719236 13 O 7.169217 5.948098 4.777122 4.957439 4.091256 14 C 8.453033 7.169217 6.080441 6.359606 5.510139 15 H 9.174963 7.955446 6.781295 6.872394 5.851418 16 H 8.687959 7.369394 6.366556 6.759536 6.011027 17 H 8.687959 7.369394 6.366556 6.759536 6.011027 18 H 7.413362 6.003081 5.303539 6.109997 5.810096 19 H 6.117212 4.733487 4.599648 5.808150 6.090407 20 H 3.706845 2.385640 2.710283 4.078359 4.853175 21 H 6.117646 5.238136 3.882287 3.401684 2.130982 22 H 4.890610 4.571160 3.381284 2.154511 1.083230 23 H 2.549208 2.717070 2.140178 1.078198 2.151110 24 H 1.087296 2.009001 3.260011 3.894937 5.296335 25 H 1.092551 2.080717 2.718960 2.832163 4.179707 26 H 1.092551 2.080717 2.718960 2.832163 4.179707 6 7 8 9 10 6 C 0.000000 7 C 1.414539 0.000000 8 C 2.459594 1.427077 0.000000 9 C 3.750266 2.459594 1.414539 0.000000 10 C 4.221543 2.807172 2.406874 1.365945 0.000000 11 C 3.734276 2.433999 2.803387 2.419191 1.409361 12 C 2.481333 1.422528 2.443984 2.802428 2.408450 13 O 2.725516 2.333377 3.641917 4.158575 3.688705 14 C 4.144198 3.654961 4.835951 5.058138 4.245025 15 H 4.515489 4.339549 5.641087 6.023112 5.296335 16 H 4.669892 4.031210 5.070999 5.115836 4.179707 17 H 4.669892 4.031210 5.070999 5.115836 4.179707 18 H 4.617893 3.418169 3.881225 3.381837 2.151110 19 H 5.304743 3.890318 3.390453 2.122126 1.083230 20 H 4.615795 3.434261 2.159522 1.079859 2.130982 21 H 1.079859 2.159522 3.434261 4.615795 4.853175 22 H 2.122126 3.390453 3.890318 5.304743 6.090407 23 H 3.381837 3.881225 3.418169 4.617893 5.810096 24 H 6.023112 5.641087 4.339549 4.515489 5.851418 25 H 5.115836 5.070999 4.031210 4.669892 6.011027 26 H 5.115836 5.070999 4.031210 4.669892 6.011027 11 12 13 14 15 11 C 0.000000 12 C 1.374178 0.000000 13 O 2.424622 1.359195 0.000000 14 C 2.836787 2.394470 1.420966 0.000000 15 H 3.894937 3.260011 2.009001 1.087296 0.000000 16 H 2.832163 2.718960 2.080717 1.092551 1.781001 17 H 2.832163 2.718960 2.080717 1.092551 1.781001 18 H 1.078198 2.140178 2.717070 2.549208 3.631360 19 H 2.154511 3.381284 4.571160 4.890610 5.973665 20 H 3.401684 3.882287 5.238136 6.117646 7.096017 21 H 4.078359 2.710283 2.385640 3.706845 3.836825 22 H 5.808150 4.599648 4.733487 6.117212 6.289839 23 H 6.109997 5.303539 6.003081 7.413362 7.885303 24 H 6.872394 6.781295 7.955446 9.174963 9.963460 25 H 6.759536 6.366556 7.369394 8.687959 9.349370 26 H 6.759536 6.366556 7.369394 8.687959 9.349370 16 17 18 19 20 16 H 0.000000 17 H 1.787467 0.000000 18 H 2.352943 2.352943 0.000000 19 H 4.694174 4.694174 2.459734 0.000000 20 H 6.131804 6.131804 4.274298 2.454390 0.000000 21 H 4.334490 4.334490 4.785322 5.918349 5.556872 22 H 6.672602 6.672602 6.729836 7.157020 5.918349 23 H 7.819245 7.819245 7.173495 6.729836 4.785322 24 H 9.349370 9.349370 7.885303 6.289839 3.836825 25 H 8.871290 9.049576 7.819245 6.672602 4.334490 26 H 9.049576 8.871290 7.819245 6.672602 4.334490 21 22 23 24 25 21 H 0.000000 22 H 2.454390 0.000000 23 H 4.274298 2.459734 0.000000 24 H 7.096017 5.973665 3.631360 0.000000 25 H 6.131804 4.694174 2.352943 1.781001 0.000000 26 H 6.131804 4.694174 2.352943 1.781001 1.787467 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458663 4.201556 -0.000000 2 8 0 0.874133 2.842685 -0.000000 3 6 0 -0.071694 1.866559 -0.000000 4 6 0 -1.428616 2.083647 -0.000000 5 6 0 -2.313760 0.986916 -0.000000 6 6 0 -1.851247 -0.298341 0.000000 7 6 0 -0.458663 -0.546595 0.000000 8 6 0 0.458663 0.546595 0.000000 9 6 0 1.851247 0.298341 -0.000000 10 6 0 2.313760 -0.986916 -0.000000 11 6 0 1.428616 -2.083647 -0.000000 12 6 0 0.071694 -1.866559 -0.000000 13 8 0 -0.874133 -2.842685 -0.000000 14 6 0 -0.458663 -4.201556 -0.000000 15 1 0 -1.373909 -4.788529 0.000000 16 1 0 0.125233 -4.433877 -0.893734 17 1 0 0.125233 -4.433877 0.893734 18 1 0 1.832250 -3.083442 0.000000 19 1 0 3.380976 -1.172490 0.000000 20 1 0 2.537236 1.132316 -0.000000 21 1 0 -2.537236 -1.132316 -0.000000 22 1 0 -3.380976 1.172490 0.000000 23 1 0 -1.832250 3.083442 0.000000 24 1 0 1.373909 4.788529 0.000000 25 1 0 -0.125233 4.433877 -0.893734 26 1 0 -0.125233 4.433877 0.893734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4690542 0.4785222 0.3626165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 853.9488191450 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 2.40D-06 NBF= 159 66 66 159 NBsUse= 446 1.00D-06 EigRej= 9.22D-07 NBFU= 157 66 66 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999959 -0.000000 0.000000 -0.009001 Ang= -1.03 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BG) (AU) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (BU) (BG) (AG) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (BG) (AG) (AG) (BG) (AG) (BU) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BG) (AU) (AU) (BU) (BG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BG) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.118234759 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000478703 -0.000000000 0.002784377 2 8 -0.002919540 0.000000000 -0.004511786 3 6 -0.001713681 0.000000000 -0.000382711 4 6 0.000405830 0.000000000 -0.000921349 5 6 0.001177517 0.000000000 -0.001954666 6 6 0.001025791 -0.000000000 0.002275437 7 6 -0.005137062 0.000000000 -0.005200354 8 6 0.005137062 -0.000000000 0.005200354 9 6 -0.001025791 0.000000000 -0.002275437 10 6 -0.001177517 -0.000000000 0.001954666 11 6 -0.000405830 -0.000000000 0.000921349 12 6 0.001713681 -0.000000000 0.000382711 13 8 0.002919540 -0.000000000 0.004511786 14 6 -0.000478703 0.000000000 -0.002784377 15 1 0.000280209 -0.000000000 0.000590832 16 1 -0.000504419 0.000534699 0.000864985 17 1 -0.000504419 -0.000534699 0.000864985 18 1 0.000348249 -0.000000000 0.002026036 19 1 0.000038684 -0.000000000 0.000755152 20 1 -0.000116401 0.000000000 -0.000265524 21 1 0.000116401 -0.000000000 0.000265524 22 1 -0.000038684 0.000000000 -0.000755152 23 1 -0.000348249 0.000000000 -0.002026036 24 1 -0.000280209 0.000000000 -0.000590832 25 1 0.000504419 0.000534699 -0.000864985 26 1 0.000504419 -0.000534699 -0.000864985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005200354 RMS 0.001707565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006324274 RMS 0.001576284 Search for a local minimum. Step number 3 out of a maximum of 135 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= -9.00D-03 DEPred=-1.15D-02 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1789D-01 Trust test= 7.86D-01 RLast= 2.73D-01 DXMaxT set to 8.18D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01513 Eigenvalues --- 0.01523 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 0.09682 Eigenvalues --- 0.09755 0.10318 0.10318 0.15824 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16414 Eigenvalues --- 0.22060 0.22124 0.23498 0.23538 0.24794 Eigenvalues --- 0.24944 0.25000 0.25000 0.25677 0.27393 Eigenvalues --- 0.30687 0.32377 0.32377 0.32540 0.34797 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34856 Eigenvalues --- 0.35054 0.36324 0.38328 0.38951 0.39869 Eigenvalues --- 0.41150 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41913 0.51612 RFO step: Lambda=-5.72849090D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.10509. Iteration 1 RMS(Cart)= 0.02388584 RMS(Int)= 0.00012672 Iteration 2 RMS(Cart)= 0.00025682 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000414 ClnCor: largest displacement from symmetrization is 3.28D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68524 -0.00052 0.00746 -0.01096 -0.00349 2.68174 R2 2.05469 0.00041 0.00005 0.00088 0.00093 2.05562 R3 2.06462 0.00098 -0.00030 0.00288 0.00258 2.06720 R4 2.06462 0.00098 -0.00030 0.00288 0.00258 2.06720 R5 2.56851 0.00333 0.01404 -0.00834 0.00569 2.57420 R6 2.59682 0.00166 0.00370 -0.00123 0.00247 2.59929 R7 2.68819 0.00632 -0.00164 0.01486 0.01322 2.70141 R8 2.66331 0.00113 0.00056 0.00136 0.00191 2.66521 R9 2.03750 0.00201 0.00116 0.00373 0.00490 2.04239 R10 2.58126 0.00365 0.00518 0.00134 0.00652 2.58778 R11 2.04701 0.00034 0.00038 0.00026 0.00065 2.04765 R12 2.67309 0.00189 0.00057 0.00310 0.00367 2.67676 R13 2.04064 0.00024 0.00078 -0.00046 0.00032 2.04096 R14 2.69679 -0.00078 -0.00082 -0.00090 -0.00172 2.69507 R15 2.68819 0.00632 -0.00164 0.01486 0.01322 2.70141 R16 2.67309 0.00189 0.00057 0.00310 0.00367 2.67676 R17 2.58126 0.00365 0.00518 0.00134 0.00652 2.58778 R18 2.04064 0.00024 0.00078 -0.00046 0.00032 2.04096 R19 2.66331 0.00113 0.00056 0.00136 0.00191 2.66521 R20 2.04701 0.00034 0.00038 0.00026 0.00065 2.04765 R21 2.59682 0.00166 0.00370 -0.00123 0.00247 2.59929 R22 2.03750 0.00201 0.00116 0.00373 0.00490 2.04239 R23 2.56851 0.00333 0.01404 -0.00834 0.00569 2.57420 R24 2.68524 -0.00052 0.00746 -0.01096 -0.00349 2.68174 R25 2.05469 0.00041 0.00005 0.00088 0.00093 2.05562 R26 2.06462 0.00098 -0.00030 0.00288 0.00258 2.06720 R27 2.06462 0.00098 -0.00030 0.00288 0.00258 2.06720 A1 1.84433 0.00065 0.00099 -0.00003 0.00095 1.84528 A2 1.93865 0.00048 -0.00177 0.00518 0.00342 1.94206 A3 1.93865 0.00048 -0.00177 0.00518 0.00342 1.94206 A4 1.91248 -0.00040 0.00098 -0.00285 -0.00188 1.91060 A5 1.91248 -0.00040 0.00098 -0.00285 -0.00188 1.91060 A6 1.91594 -0.00077 0.00062 -0.00461 -0.00397 1.91197 A7 2.07524 -0.00349 -0.00409 -0.01001 -0.01410 2.06114 A8 2.18179 -0.00499 -0.00618 -0.01065 -0.01684 2.16496 A9 1.98990 0.00587 0.00575 0.01326 0.01901 2.00891 A10 2.11149 -0.00088 0.00043 -0.00260 -0.00217 2.10932 A11 2.09120 0.00007 -0.00010 0.00039 0.00029 2.09148 A12 2.11314 -0.00047 -0.00151 -0.00076 -0.00227 2.11087 A13 2.07885 0.00041 0.00162 0.00036 0.00198 2.08083 A14 2.11712 0.00005 -0.00146 0.00181 0.00034 2.11746 A15 2.07767 -0.00072 0.00120 -0.00535 -0.00414 2.07353 A16 2.08839 0.00066 0.00026 0.00354 0.00380 2.09219 A17 2.09264 0.00037 -0.00008 0.00102 0.00093 2.09358 A18 2.10782 -0.00001 -0.00081 0.00163 0.00082 2.10863 A19 2.08272 -0.00036 0.00089 -0.00264 -0.00175 2.08097 A20 2.09253 -0.00021 0.00061 -0.00156 -0.00095 2.09158 A21 2.12927 -0.00039 -0.00122 0.00062 -0.00061 2.12866 A22 2.06139 0.00060 0.00061 0.00094 0.00156 2.06295 A23 2.06139 0.00060 0.00061 0.00094 0.00156 2.06295 A24 2.12927 -0.00039 -0.00122 0.00062 -0.00061 2.12866 A25 2.09253 -0.00021 0.00061 -0.00156 -0.00095 2.09158 A26 2.09264 0.00037 -0.00008 0.00102 0.00093 2.09358 A27 2.08272 -0.00036 0.00089 -0.00264 -0.00175 2.08097 A28 2.10782 -0.00001 -0.00081 0.00163 0.00082 2.10863 A29 2.11712 0.00005 -0.00146 0.00181 0.00034 2.11746 A30 2.08839 0.00066 0.00026 0.00354 0.00380 2.09219 A31 2.07767 -0.00072 0.00120 -0.00535 -0.00414 2.07353 A32 2.09120 0.00007 -0.00010 0.00039 0.00029 2.09148 A33 2.07885 0.00041 0.00162 0.00036 0.00198 2.08083 A34 2.11314 -0.00047 -0.00151 -0.00076 -0.00227 2.11087 A35 2.11149 -0.00088 0.00043 -0.00260 -0.00217 2.10932 A36 1.98990 0.00587 0.00575 0.01326 0.01901 2.00891 A37 2.18179 -0.00499 -0.00618 -0.01065 -0.01684 2.16496 A38 2.07524 -0.00349 -0.00409 -0.01001 -0.01410 2.06114 A39 1.84433 0.00065 0.00099 -0.00003 0.00095 1.84528 A40 1.93865 0.00048 -0.00177 0.00518 0.00342 1.94206 A41 1.93865 0.00048 -0.00177 0.00518 0.00342 1.94206 A42 1.91248 -0.00040 0.00098 -0.00285 -0.00188 1.91060 A43 1.91248 -0.00040 0.00098 -0.00285 -0.00188 1.91060 A44 1.91594 -0.00077 0.00062 -0.00461 -0.00397 1.91197 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06890 0.00016 0.00080 -0.00068 0.00014 -1.06876 D3 1.06890 -0.00016 -0.00080 0.00068 -0.00014 1.06876 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D20 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D50 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.06890 0.00016 0.00080 -0.00068 0.00014 -1.06876 D54 1.06890 -0.00016 -0.00080 0.00068 -0.00014 1.06876 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.072270 0.001800 NO RMS Displacement 0.023899 0.001200 NO Predicted change in Energy=-4.366886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093731 0.000000 0.212573 2 8 0 0.125179 0.000000 1.631342 3 6 0 1.340798 0.000000 2.246058 4 6 0 2.542282 -0.000000 1.576433 5 6 0 3.750767 -0.000000 2.303557 6 6 0 3.757631 -0.000000 3.672935 7 6 0 2.533905 -0.000000 4.386315 8 6 0 1.297824 -0.000000 3.674935 9 6 0 0.074099 -0.000000 4.388315 10 6 0 0.080963 -0.000000 5.757693 11 6 0 1.289448 -0.000000 6.484817 12 6 0 2.490931 -0.000000 5.815192 13 8 0 3.706551 -0.000000 6.429908 14 6 0 3.737998 -0.000000 7.848677 15 1 0 4.791343 -0.000000 8.120248 16 1 0 3.256375 0.893598 8.256318 17 1 0 3.256375 -0.893599 8.256318 18 1 0 1.255276 -0.000000 7.565066 19 1 0 -0.855912 -0.000000 6.302114 20 1 0 -0.856213 0.000000 3.839693 21 1 0 4.687942 -0.000000 4.221557 22 1 0 4.687641 -0.000000 1.759136 23 1 0 2.576453 0.000000 0.496184 24 1 0 -0.959613 0.000000 -0.058998 25 1 0 0.575354 0.893599 -0.195068 26 1 0 0.575354 -0.893599 -0.195068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419117 0.000000 3 C 2.385422 1.362206 0.000000 4 C 2.802769 2.417726 1.375486 0.000000 5 C 4.212615 3.687378 2.410654 1.410371 0.000000 6 C 5.039669 4.166870 2.806610 2.423303 1.369395 7 C 4.834726 3.659487 2.450348 2.809895 2.412184 8 C 3.665759 2.356134 1.429523 2.439751 2.810267 9 C 4.175788 2.757446 2.488733 3.741472 4.226594 10 C 5.545134 4.126587 3.730786 4.851909 5.039693 11 C 6.385200 4.991167 4.239070 5.065751 4.851909 12 C 6.093924 4.806390 3.749870 4.239070 3.730786 13 O 7.190808 5.987692 4.806390 4.991167 4.126587 14 C 8.461132 7.190808 6.093924 6.385200 5.545134 15 H 9.197765 7.992433 6.812662 6.919523 5.909035 16 H 8.689227 7.381952 6.371121 6.777117 6.039727 17 H 8.689227 7.381952 6.371121 6.777117 6.039727 18 H 7.443677 6.040381 5.319695 6.125366 5.823310 19 H 6.163143 4.772699 4.612714 5.820634 6.099995 20 H 3.749452 2.416597 2.714135 4.083150 4.856333 21 H 6.097436 5.246716 3.886640 3.405957 2.134718 22 H 4.847253 4.564252 3.382078 2.153125 1.083572 23 H 2.498868 2.701357 2.142172 1.080789 2.155368 24 H 1.087789 2.008488 3.256559 3.864958 5.269663 25 H 1.093915 2.082534 2.709893 2.793839 4.138223 26 H 1.093915 2.082534 2.709893 2.793839 4.138223 6 7 8 9 10 6 C 0.000000 7 C 1.416480 0.000000 8 C 2.459807 1.426170 0.000000 9 C 3.752356 2.459807 1.416480 0.000000 10 C 4.226594 2.810267 2.412184 1.369395 0.000000 11 C 3.741472 2.439751 2.809895 2.423303 1.410371 12 C 2.488733 1.429523 2.450348 2.806610 2.410654 13 O 2.757446 2.356134 3.659487 4.166870 3.687378 14 C 4.175788 3.665759 4.834726 5.039669 4.212615 15 H 4.565869 4.363288 5.653803 6.014958 5.269663 16 H 4.696506 4.037004 5.061967 5.087912 4.138223 17 H 4.696506 4.037004 5.061967 5.087912 4.138223 18 H 4.627143 3.426273 3.890363 3.389237 2.155368 19 H 5.310118 3.893732 3.397153 2.127803 1.083572 20 H 4.616856 3.433904 2.160329 1.080031 2.134718 21 H 1.080031 2.160329 3.433904 4.616856 4.856333 22 H 2.127803 3.397153 3.893732 5.310118 6.099995 23 H 3.389237 3.890363 3.426273 4.627143 5.823310 24 H 6.014958 5.653803 4.363288 4.565869 5.909035 25 H 5.087912 5.061967 4.037004 4.696506 6.039727 26 H 5.087912 5.061967 4.037004 4.696506 6.039727 11 12 13 14 15 11 C 0.000000 12 C 1.375486 0.000000 13 O 2.417726 1.362206 0.000000 14 C 2.802769 2.385422 1.419117 0.000000 15 H 3.864958 3.256559 2.008488 1.087789 0.000000 16 H 2.793839 2.709893 2.082534 1.093915 1.781336 17 H 2.793839 2.709893 2.082534 1.093915 1.781336 18 H 1.080789 2.142172 2.701357 2.498868 3.579384 19 H 2.153125 3.382078 4.564252 4.847253 5.932714 20 H 3.405957 3.886640 5.246716 6.097436 7.086469 21 H 4.083150 2.714135 2.416597 3.749452 3.900062 22 H 5.820634 4.612714 4.772699 6.163143 6.361958 23 H 6.125366 5.319695 6.040381 7.443677 7.939275 24 H 6.919523 6.812662 7.992433 9.197765 9.998678 25 H 6.777117 6.371121 7.381952 8.689227 9.365765 26 H 6.777117 6.371121 7.381952 8.689227 9.365765 16 17 18 19 20 16 H 0.000000 17 H 1.787197 0.000000 18 H 2.297987 2.297987 0.000000 19 H 4.639864 4.639864 2.460114 0.000000 20 H 6.100695 6.100695 4.282148 2.462422 0.000000 21 H 4.373465 4.373465 4.791893 5.921405 5.557290 22 H 6.712705 6.712705 6.744624 7.167261 5.921405 23 H 7.840949 7.840949 7.191286 6.744624 4.791893 24 H 9.365765 9.365765 7.939275 6.361958 3.900062 25 H 8.866442 9.044770 7.840949 6.712705 4.373465 26 H 9.044770 8.866442 7.840949 6.712705 4.373465 21 22 23 24 25 21 H 0.000000 22 H 2.462422 0.000000 23 H 4.282148 2.460114 0.000000 24 H 7.086469 5.932714 3.579384 0.000000 25 H 6.100695 4.639864 2.297987 1.781336 0.000000 26 H 6.100695 4.639864 2.297987 1.781336 1.787197 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466915 4.204721 -0.000000 2 8 0 0.903235 2.854344 -0.000000 3 6 0 -0.043019 1.874441 -0.000000 4 6 0 -1.397789 2.112261 -0.000000 5 6 0 -2.300381 1.028529 -0.000000 6 6 0 -1.857065 -0.267122 0.000000 7 6 0 -0.466915 -0.538963 0.000000 8 6 0 0.466915 0.538963 0.000000 9 6 0 1.857065 0.267122 0.000000 10 6 0 2.300381 -1.028529 -0.000000 11 6 0 1.397789 -2.112261 -0.000000 12 6 0 0.043019 -1.874441 -0.000000 13 8 0 -0.903235 -2.854344 -0.000000 14 6 0 -0.466915 -4.204721 -0.000000 15 1 0 -1.372611 -4.807217 0.000000 16 1 0 0.121883 -4.431545 -0.893599 17 1 0 0.121883 -4.431545 0.893599 18 1 0 1.784894 -3.121346 0.000000 19 1 0 3.364099 -1.235008 0.000000 20 1 0 2.555551 1.090883 -0.000000 21 1 0 -2.555551 -1.090883 -0.000000 22 1 0 -3.364099 1.235008 0.000000 23 1 0 -1.784894 3.121346 0.000000 24 1 0 1.372611 4.807217 0.000000 25 1 0 -0.121883 4.431545 -0.893599 26 1 0 -0.121883 4.431545 0.893599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4758725 0.4746168 0.3607778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 852.5534376968 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 1.00D-06 NBF= 159 66 66 159 NBsUse= 447 1.00D-06 EigRej= 5.94D-07 NBFU= 158 66 66 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000000 -0.000000 0.004232 Ang= 0.48 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (AU) (BG) (BG) (AU) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.118601183 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0041 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 -0.001112296 0.000000000 0.000430817 2 8 -0.000662887 0.000000000 -0.000244278 3 6 -0.000222634 -0.000000000 0.000833648 4 6 0.000906309 -0.000000000 0.000124488 5 6 0.000532071 -0.000000000 0.000128783 6 6 0.000025111 -0.000000000 0.000429638 7 6 -0.001518729 0.000000000 -0.001307849 8 6 0.001518729 -0.000000000 0.001307849 9 6 -0.000025111 0.000000000 -0.000429638 10 6 -0.000532071 0.000000000 -0.000128783 11 6 -0.000906309 0.000000000 -0.000124488 12 6 0.000222634 0.000000000 -0.000833648 13 8 0.000662887 -0.000000000 0.000244278 14 6 0.001112296 -0.000000000 -0.000430817 15 1 0.000068515 -0.000000000 0.000415427 16 1 -0.000043053 0.000035175 0.000200112 17 1 -0.000043053 -0.000035175 0.000200112 18 1 -0.000185177 0.000000000 -0.000300338 19 1 -0.000032608 -0.000000000 0.000078986 20 1 -0.000250763 0.000000000 -0.000206912 21 1 0.000250763 -0.000000000 0.000206912 22 1 0.000032608 0.000000000 -0.000078986 23 1 0.000185177 -0.000000000 0.000300338 24 1 -0.000068515 0.000000000 -0.000415427 25 1 0.000043053 0.000035175 -0.000200112 26 1 0.000043053 -0.000035175 -0.000200112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518729 RMS 0.000467022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409198 RMS 0.000575334 Search for a local minimum. Step number 4 out of a maximum of 135 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= -3.66D-04 DEPred=-4.37D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.3755D+00 1.5118D-01 Trust test= 8.39D-01 RLast= 5.04D-02 DXMaxT set to 8.18D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01513 Eigenvalues --- 0.01523 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 0.09646 Eigenvalues --- 0.09716 0.10296 0.10296 0.15314 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16373 Eigenvalues --- 0.22060 0.22121 0.23170 0.23496 0.24772 Eigenvalues --- 0.24944 0.25000 0.25000 0.25675 0.29392 Eigenvalues --- 0.31647 0.32377 0.32377 0.34303 0.34662 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34934 Eigenvalues --- 0.35333 0.38085 0.38335 0.39853 0.39876 Eigenvalues --- 0.41385 0.41631 0.41790 0.41790 0.41790 Eigenvalues --- 0.47437 0.48947 RFO step: Lambda=-7.27346498D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.13956. Iteration 1 RMS(Cart)= 0.00663601 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 6.77D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68174 0.00041 0.00049 0.00002 0.00051 2.68225 R2 2.05562 0.00017 -0.00013 0.00053 0.00040 2.05602 R3 2.06720 0.00012 -0.00036 0.00086 0.00050 2.06770 R4 2.06720 0.00012 -0.00036 0.00086 0.00050 2.06770 R5 2.57420 0.00185 -0.00079 0.00587 0.00508 2.57927 R6 2.59929 0.00129 -0.00035 0.00268 0.00234 2.60163 R7 2.70141 -0.00051 -0.00184 0.00118 -0.00066 2.70074 R8 2.66521 0.00041 -0.00027 0.00103 0.00076 2.66597 R9 2.04239 -0.00029 -0.00068 0.00039 -0.00029 2.04210 R10 2.58778 -0.00018 -0.00091 0.00089 -0.00002 2.58776 R11 2.04765 0.00007 -0.00009 0.00019 0.00010 2.04776 R12 2.67676 -0.00016 -0.00051 0.00024 -0.00027 2.67649 R13 2.04096 0.00032 -0.00005 0.00074 0.00069 2.04166 R14 2.69507 -0.00128 0.00024 -0.00342 -0.00318 2.69189 R15 2.70141 -0.00051 -0.00184 0.00118 -0.00066 2.70074 R16 2.67676 -0.00016 -0.00051 0.00024 -0.00027 2.67649 R17 2.58778 -0.00018 -0.00091 0.00089 -0.00002 2.58776 R18 2.04096 0.00032 -0.00005 0.00074 0.00069 2.04166 R19 2.66521 0.00041 -0.00027 0.00103 0.00076 2.66597 R20 2.04765 0.00007 -0.00009 0.00019 0.00010 2.04776 R21 2.59929 0.00129 -0.00035 0.00268 0.00234 2.60163 R22 2.04239 -0.00029 -0.00068 0.00039 -0.00029 2.04210 R23 2.57420 0.00185 -0.00079 0.00587 0.00508 2.57927 R24 2.68174 0.00041 0.00049 0.00002 0.00051 2.68225 R25 2.05562 0.00017 -0.00013 0.00053 0.00040 2.05602 R26 2.06720 0.00012 -0.00036 0.00086 0.00050 2.06770 R27 2.06720 0.00012 -0.00036 0.00086 0.00050 2.06770 A1 1.84528 0.00054 -0.00013 0.00193 0.00179 1.84707 A2 1.94206 0.00010 -0.00048 0.00122 0.00074 1.94280 A3 1.94206 0.00010 -0.00048 0.00122 0.00074 1.94280 A4 1.91060 -0.00025 0.00026 -0.00114 -0.00088 1.90972 A5 1.91060 -0.00025 0.00026 -0.00114 -0.00088 1.90972 A6 1.91197 -0.00023 0.00055 -0.00201 -0.00146 1.91051 A7 2.06114 0.00241 0.00197 0.00261 0.00457 2.06571 A8 2.16496 0.00185 0.00235 0.00163 0.00398 2.16893 A9 2.00891 -0.00115 -0.00265 0.00063 -0.00203 2.00689 A10 2.10932 -0.00070 0.00030 -0.00226 -0.00195 2.10736 A11 2.09148 0.00028 -0.00004 0.00140 0.00136 2.09284 A12 2.11087 0.00006 0.00032 -0.00047 -0.00015 2.11073 A13 2.08083 -0.00034 -0.00028 -0.00093 -0.00121 2.07962 A14 2.11746 -0.00033 -0.00005 -0.00088 -0.00093 2.11653 A15 2.07353 0.00011 0.00058 -0.00073 -0.00015 2.07338 A16 2.09219 0.00022 -0.00053 0.00161 0.00108 2.09328 A17 2.09358 -0.00031 -0.00013 -0.00114 -0.00127 2.09231 A18 2.10863 0.00021 -0.00011 0.00109 0.00098 2.10961 A19 2.08097 0.00010 0.00024 0.00005 0.00029 2.08127 A20 2.09158 0.00081 0.00013 0.00237 0.00250 2.09408 A21 2.12866 -0.00105 0.00008 -0.00288 -0.00280 2.12586 A22 2.06295 0.00025 -0.00022 0.00051 0.00029 2.06324 A23 2.06295 0.00025 -0.00022 0.00051 0.00029 2.06324 A24 2.12866 -0.00105 0.00008 -0.00288 -0.00280 2.12586 A25 2.09158 0.00081 0.00013 0.00237 0.00250 2.09408 A26 2.09358 -0.00031 -0.00013 -0.00114 -0.00127 2.09231 A27 2.08097 0.00010 0.00024 0.00005 0.00029 2.08127 A28 2.10863 0.00021 -0.00011 0.00109 0.00098 2.10961 A29 2.11746 -0.00033 -0.00005 -0.00088 -0.00093 2.11653 A30 2.09219 0.00022 -0.00053 0.00161 0.00108 2.09328 A31 2.07353 0.00011 0.00058 -0.00073 -0.00015 2.07338 A32 2.09148 0.00028 -0.00004 0.00140 0.00136 2.09284 A33 2.08083 -0.00034 -0.00028 -0.00093 -0.00121 2.07962 A34 2.11087 0.00006 0.00032 -0.00047 -0.00015 2.11073 A35 2.10932 -0.00070 0.00030 -0.00226 -0.00195 2.10736 A36 2.00891 -0.00115 -0.00265 0.00063 -0.00203 2.00689 A37 2.16496 0.00185 0.00235 0.00163 0.00398 2.16893 A38 2.06114 0.00241 0.00197 0.00261 0.00457 2.06571 A39 1.84528 0.00054 -0.00013 0.00193 0.00179 1.84707 A40 1.94206 0.00010 -0.00048 0.00122 0.00074 1.94280 A41 1.94206 0.00010 -0.00048 0.00122 0.00074 1.94280 A42 1.91060 -0.00025 0.00026 -0.00114 -0.00088 1.90972 A43 1.91060 -0.00025 0.00026 -0.00114 -0.00088 1.90972 A44 1.91197 -0.00023 0.00055 -0.00201 -0.00146 1.91051 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06876 0.00008 -0.00002 0.00043 0.00041 -1.06835 D3 1.06876 -0.00008 0.00002 -0.00043 -0.00041 1.06835 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -1.06876 0.00008 -0.00002 0.00043 0.00041 -1.06835 D54 1.06876 -0.00008 0.00002 -0.00043 -0.00041 1.06835 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.018135 0.001800 NO RMS Displacement 0.006642 0.001200 NO Predicted change in Energy=-4.759395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086031 0.000000 0.212232 2 8 0 0.125180 0.000000 1.631079 3 6 0 1.343720 0.000000 2.245972 4 6 0 2.548375 -0.000000 1.579511 5 6 0 3.755914 -0.000000 2.308982 6 6 0 3.759077 -0.000000 3.678362 7 6 0 2.532653 -0.000000 4.386803 8 6 0 1.299076 -0.000000 3.674447 9 6 0 0.072652 -0.000000 4.382888 10 6 0 0.075815 -0.000000 5.752268 11 6 0 1.283355 -0.000000 6.481739 12 6 0 2.488010 -0.000000 5.815278 13 8 0 3.706549 -0.000000 6.430171 14 6 0 3.745698 -0.000000 7.849018 15 1 0 4.800225 -0.000000 8.116814 16 1 0 3.265972 0.893352 8.260124 17 1 0 3.265972 -0.893353 8.260124 18 1 0 1.245969 -0.000000 7.561725 19 1 0 -0.861986 -0.000000 6.295198 20 1 0 -0.855951 0.000000 3.830661 21 1 0 4.687680 -0.000000 4.230589 22 1 0 4.693715 -0.000000 1.766052 23 1 0 2.585760 0.000000 0.499525 24 1 0 -0.968496 0.000000 -0.055564 25 1 0 0.565757 0.893353 -0.198874 26 1 0 0.565757 -0.893352 -0.198874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419387 0.000000 3 C 2.391209 1.364892 0.000000 4 C 2.816485 2.423743 1.376723 0.000000 5 C 4.226630 3.693478 2.413017 1.410772 0.000000 6 C 5.050279 4.170920 2.808147 2.423010 1.369384 7 C 4.838698 3.659226 2.448820 2.807336 2.411163 8 C 3.668571 2.356562 1.429172 2.439161 2.810791 9 C 4.170678 2.752310 2.486367 3.740071 4.226997 10 C 5.540046 4.121485 3.728497 4.850305 5.039777 11 C 6.382813 4.987010 4.236197 5.062818 4.850305 12 C 6.096197 4.805255 3.748245 4.236197 3.728497 13 O 7.195200 5.988111 4.805255 4.987010 4.121485 14 C 8.468392 7.195200 6.096197 6.382813 5.540046 15 H 9.203589 7.995049 6.812798 6.914273 5.900975 16 H 8.699349 7.389647 6.376767 6.778172 6.037733 17 H 8.699349 7.389647 6.376767 6.778172 6.037733 18 H 7.440464 6.035621 5.316651 6.122348 5.821609 19 H 6.156396 4.767442 4.611005 5.819645 6.100403 20 H 3.739031 2.408480 2.711049 4.081312 4.856419 21 H 6.109204 5.251081 3.888544 3.406588 2.135594 22 H 4.862624 4.570528 3.384198 2.153435 1.083626 23 H 2.516184 2.708296 2.143069 1.080633 2.154854 24 H 1.087999 2.010198 3.262424 3.878382 5.283098 25 H 1.094177 2.083487 2.716722 2.809182 4.155060 26 H 1.094177 2.083487 2.716722 2.809182 4.155060 6 7 8 9 10 6 C 0.000000 7 C 1.416335 0.000000 8 C 2.460004 1.424487 0.000000 9 C 3.753143 2.460004 1.416335 0.000000 10 C 4.226997 2.810791 2.411163 1.369384 0.000000 11 C 3.740071 2.439161 2.807336 2.423010 1.410772 12 C 2.486367 1.429172 2.448820 2.808147 2.413017 13 O 2.752310 2.356562 3.659226 4.170920 3.693478 14 C 4.170678 3.668571 4.838698 5.050279 4.226630 15 H 4.558931 4.365188 5.656206 6.024297 5.283098 16 H 4.694015 4.042085 5.069043 5.101797 4.155060 17 H 4.694015 4.042085 5.069043 5.101797 4.155060 18 H 4.625605 3.425739 3.887641 3.388462 2.154854 19 H 5.310561 3.894297 3.396841 2.128492 1.083626 20 H 4.617540 3.433938 2.160681 1.080398 2.135594 21 H 1.080398 2.160681 3.433938 4.617540 4.856419 22 H 2.128492 3.396841 3.894297 5.310561 6.100403 23 H 3.388462 3.887641 3.425739 4.625605 5.821609 24 H 6.024297 5.656206 4.365188 4.558931 5.900975 25 H 5.101797 5.069043 4.042085 4.694015 6.037733 26 H 5.101797 5.069043 4.042085 4.694015 6.037733 11 12 13 14 15 11 C 0.000000 12 C 1.376723 0.000000 13 O 2.423743 1.364892 0.000000 14 C 2.816485 2.391209 1.419387 0.000000 15 H 3.878382 3.262424 2.010198 1.087999 0.000000 16 H 2.809182 2.716722 2.083487 1.094177 1.781165 17 H 2.809182 2.716722 2.083487 1.094177 1.781165 18 H 1.080633 2.143069 2.708296 2.516184 3.597341 19 H 2.153435 3.384198 4.570528 4.862624 5.948018 20 H 3.406588 3.888544 5.251081 6.109204 7.096720 21 H 4.081312 2.711049 2.408480 3.739031 3.887854 22 H 5.819645 4.611005 4.767442 6.156396 6.351655 23 H 6.122348 5.316651 6.035621 7.440464 7.932651 24 H 6.914273 6.812798 7.995049 9.203589 10.003295 25 H 6.778172 6.376767 7.389647 8.699349 9.374405 26 H 6.778172 6.376767 7.389647 8.699349 9.374405 16 17 18 19 20 16 H 0.000000 17 H 1.786705 0.000000 18 H 2.316517 2.316517 0.000000 19 H 4.658224 4.658224 2.459180 0.000000 20 H 6.116247 6.116247 4.282395 2.464545 0.000000 21 H 4.365373 4.365373 4.789764 5.921267 5.558038 22 H 6.708912 6.708912 6.743647 7.167913 5.921267 23 H 7.841407 7.841407 7.188165 6.743647 4.789764 24 H 9.374405 9.374405 7.932651 6.351655 3.887854 25 H 8.879516 9.057490 7.841407 6.708912 4.365373 26 H 9.057490 8.879516 7.841407 6.708912 4.365373 21 22 23 24 25 21 H 0.000000 22 H 2.464545 0.000000 23 H 4.282395 2.459180 0.000000 24 H 7.096720 5.948018 3.597341 0.000000 25 H 6.116247 4.658224 2.316517 1.781165 0.000000 26 H 6.116247 4.658224 2.316517 1.781165 1.786705 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464321 4.208660 -0.000000 2 8 0 0.896528 2.856678 -0.000000 3 6 0 -0.050149 1.873451 -0.000000 4 6 0 -1.407414 2.104095 0.000000 5 6 0 -2.305824 1.016373 0.000000 6 6 0 -1.856011 -0.277026 0.000000 7 6 0 -0.464321 -0.540090 0.000000 8 6 0 0.464321 0.540090 0.000000 9 6 0 1.856011 0.277026 0.000000 10 6 0 2.305824 -1.016373 0.000000 11 6 0 1.407414 -2.104095 0.000000 12 6 0 0.050149 -1.873451 0.000000 13 8 0 -0.896528 -2.856678 -0.000000 14 6 0 -0.464321 -4.208660 0.000000 15 1 0 -1.370982 -4.810082 0.000000 16 1 0 0.124356 -4.438016 -0.893353 17 1 0 0.124356 -4.438016 0.893353 18 1 0 1.799803 -3.110970 -0.000000 19 1 0 3.370399 -1.218671 -0.000000 20 1 0 2.549782 1.105241 -0.000000 21 1 0 -2.549782 -1.105241 -0.000000 22 1 0 -3.370399 1.218671 -0.000000 23 1 0 -1.799803 3.110970 -0.000000 24 1 0 1.370982 4.810082 0.000000 25 1 0 -0.124356 4.438016 -0.893353 26 1 0 -0.124356 4.438016 0.893353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4724017 0.4746196 0.3605707 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 852.2111795734 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 2.52D-06 NBF= 159 66 66 159 NBsUse= 446 1.00D-06 EigRej= 9.95D-07 NBFU= 157 66 66 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001310 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (BG) (AG) (AU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.118623944 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0041 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 -0.000147411 -0.000000000 0.000361330 2 8 0.000813715 -0.000000000 0.000280854 3 6 -0.000397892 0.000000000 -0.000469531 4 6 -0.000367007 0.000000000 0.000074914 5 6 0.000105918 -0.000000000 0.000126242 6 6 0.000165322 -0.000000000 -0.000026837 7 6 -0.000407349 0.000000000 -0.000231843 8 6 0.000407349 -0.000000000 0.000231843 9 6 -0.000165322 0.000000000 0.000026837 10 6 -0.000105918 0.000000000 -0.000126242 11 6 0.000367007 -0.000000000 -0.000074914 12 6 0.000397892 -0.000000000 0.000469531 13 8 -0.000813715 0.000000000 -0.000280854 14 6 0.000147411 0.000000000 -0.000361330 15 1 -0.000012277 -0.000000000 0.000130038 16 1 -0.000029301 -0.000011875 0.000033294 17 1 -0.000029301 0.000011875 0.000033294 18 1 0.000009274 -0.000000000 0.000006679 19 1 0.000016762 -0.000000000 0.000051501 20 1 0.000034521 -0.000000000 -0.000024108 21 1 -0.000034521 0.000000000 0.000024108 22 1 -0.000016762 0.000000000 -0.000051501 23 1 -0.000009274 0.000000000 -0.000006679 24 1 0.000012277 0.000000000 -0.000130038 25 1 0.000029301 -0.000011875 -0.000033294 26 1 0.000029301 0.000011875 -0.000033294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813715 RMS 0.000209602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860957 RMS 0.000133240 Search for a local minimum. Step number 5 out of a maximum of 135 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= -2.28D-05 DEPred=-4.76D-05 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.51D-02 DXMaxT set to 8.18D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01512 Eigenvalues --- 0.01522 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 0.09638 Eigenvalues --- 0.09641 0.10281 0.10281 0.14039 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16034 0.16277 Eigenvalues --- 0.22056 0.22060 0.22379 0.23496 0.24728 Eigenvalues --- 0.24944 0.25000 0.25000 0.25846 0.29217 Eigenvalues --- 0.32377 0.32377 0.32532 0.34090 0.34791 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34856 Eigenvalues --- 0.35649 0.37395 0.38340 0.39872 0.39887 Eigenvalues --- 0.41377 0.41765 0.41790 0.41790 0.41790 Eigenvalues --- 0.48933 0.55015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.75581019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02534 -0.02534 Iteration 1 RMS(Cart)= 0.00071408 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 4.40D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68225 -0.00016 0.00001 -0.00069 -0.00068 2.68157 R2 2.05602 0.00002 0.00001 0.00010 0.00011 2.05613 R3 2.06770 0.00002 0.00001 0.00014 0.00015 2.06784 R4 2.06770 0.00002 0.00001 0.00014 0.00015 2.06784 R5 2.57927 -0.00086 0.00013 -0.00244 -0.00231 2.57696 R6 2.60163 -0.00030 0.00006 -0.00056 -0.00051 2.60112 R7 2.70074 -0.00009 -0.00002 0.00014 0.00012 2.70086 R8 2.66597 0.00010 0.00002 0.00035 0.00037 2.66635 R9 2.04210 0.00001 -0.00001 0.00006 0.00006 2.04216 R10 2.58776 -0.00003 -0.00000 -0.00005 -0.00005 2.58771 R11 2.04776 0.00001 0.00000 0.00005 0.00005 2.04781 R12 2.67649 0.00010 -0.00001 0.00028 0.00027 2.67676 R13 2.04166 -0.00002 0.00002 -0.00001 0.00001 2.04166 R14 2.69189 -0.00043 -0.00008 -0.00119 -0.00127 2.69062 R15 2.70074 -0.00009 -0.00002 0.00014 0.00012 2.70086 R16 2.67649 0.00010 -0.00001 0.00028 0.00027 2.67676 R17 2.58776 -0.00003 -0.00000 -0.00005 -0.00005 2.58771 R18 2.04166 -0.00002 0.00002 -0.00001 0.00001 2.04166 R19 2.66597 0.00010 0.00002 0.00035 0.00037 2.66635 R20 2.04776 0.00001 0.00000 0.00005 0.00005 2.04781 R21 2.60163 -0.00030 0.00006 -0.00056 -0.00051 2.60112 R22 2.04210 0.00001 -0.00001 0.00006 0.00006 2.04216 R23 2.57927 -0.00086 0.00013 -0.00244 -0.00231 2.57696 R24 2.68225 -0.00016 0.00001 -0.00069 -0.00068 2.68157 R25 2.05602 0.00002 0.00001 0.00010 0.00011 2.05613 R26 2.06770 0.00002 0.00001 0.00014 0.00015 2.06784 R27 2.06770 0.00002 0.00001 0.00014 0.00015 2.06784 A1 1.84707 0.00021 0.00005 0.00174 0.00178 1.84886 A2 1.94280 -0.00001 0.00002 0.00001 0.00003 1.94283 A3 1.94280 -0.00001 0.00002 0.00001 0.00003 1.94283 A4 1.90972 -0.00006 -0.00002 -0.00036 -0.00038 1.90934 A5 1.90972 -0.00006 -0.00002 -0.00036 -0.00038 1.90934 A6 1.91051 -0.00007 -0.00004 -0.00097 -0.00101 1.90950 A7 2.06571 -0.00004 0.00012 0.00025 0.00037 2.06608 A8 2.16893 0.00001 0.00010 0.00021 0.00031 2.16925 A9 2.00689 -0.00011 -0.00005 -0.00025 -0.00030 2.00659 A10 2.10736 0.00010 -0.00005 0.00003 -0.00001 2.10735 A11 2.09284 -0.00002 0.00003 0.00009 0.00012 2.09296 A12 2.11073 -0.00000 -0.00000 -0.00003 -0.00004 2.11069 A13 2.07962 0.00002 -0.00003 -0.00005 -0.00008 2.07954 A14 2.11653 -0.00007 -0.00002 -0.00018 -0.00020 2.11633 A15 2.07338 -0.00002 -0.00000 -0.00035 -0.00035 2.07302 A16 2.09328 0.00009 0.00003 0.00053 0.00055 2.09383 A17 2.09231 -0.00008 -0.00003 -0.00030 -0.00033 2.09198 A18 2.10961 0.00008 0.00002 0.00044 0.00047 2.11008 A19 2.08127 0.00000 0.00001 -0.00014 -0.00013 2.08113 A20 2.09408 0.00009 0.00006 0.00043 0.00050 2.09458 A21 2.12586 -0.00007 -0.00007 -0.00036 -0.00043 2.12543 A22 2.06324 -0.00002 0.00001 -0.00008 -0.00007 2.06318 A23 2.06324 -0.00002 0.00001 -0.00008 -0.00007 2.06318 A24 2.12586 -0.00007 -0.00007 -0.00036 -0.00043 2.12543 A25 2.09408 0.00009 0.00006 0.00043 0.00050 2.09458 A26 2.09231 -0.00008 -0.00003 -0.00030 -0.00033 2.09198 A27 2.08127 0.00000 0.00001 -0.00014 -0.00013 2.08113 A28 2.10961 0.00008 0.00002 0.00044 0.00047 2.11008 A29 2.11653 -0.00007 -0.00002 -0.00018 -0.00020 2.11633 A30 2.09328 0.00009 0.00003 0.00053 0.00055 2.09383 A31 2.07338 -0.00002 -0.00000 -0.00035 -0.00035 2.07302 A32 2.09284 -0.00002 0.00003 0.00009 0.00012 2.09296 A33 2.07962 0.00002 -0.00003 -0.00005 -0.00008 2.07954 A34 2.11073 -0.00000 -0.00000 -0.00003 -0.00004 2.11069 A35 2.10736 0.00010 -0.00005 0.00003 -0.00001 2.10735 A36 2.00689 -0.00011 -0.00005 -0.00025 -0.00030 2.00659 A37 2.16893 0.00001 0.00010 0.00021 0.00031 2.16925 A38 2.06571 -0.00004 0.00012 0.00025 0.00037 2.06608 A39 1.84707 0.00021 0.00005 0.00174 0.00178 1.84886 A40 1.94280 -0.00001 0.00002 0.00001 0.00003 1.94283 A41 1.94280 -0.00001 0.00002 0.00001 0.00003 1.94283 A42 1.90972 -0.00006 -0.00002 -0.00036 -0.00038 1.90934 A43 1.90972 -0.00006 -0.00002 -0.00036 -0.00038 1.90934 A44 1.91051 -0.00007 -0.00004 -0.00097 -0.00101 1.90950 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06835 0.00005 0.00001 0.00062 0.00063 -1.06772 D3 1.06835 -0.00005 -0.00001 -0.00062 -0.00063 1.06772 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D19 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D42 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D45 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -1.06835 0.00005 0.00001 0.00062 0.00063 -1.06772 D54 1.06835 -0.00005 -0.00001 -0.00062 -0.00063 1.06772 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.002894 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-3.378066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086103 0.000000 0.213763 2 8 0 0.126249 0.000000 1.632222 3 6 0 1.343907 0.000000 2.246146 4 6 0 2.548308 -0.000000 1.579776 5 6 0 3.756127 -0.000000 2.309166 6 6 0 3.759222 -0.000000 3.678519 7 6 0 2.532403 -0.000000 4.386564 8 6 0 1.299327 -0.000000 3.674686 9 6 0 0.072507 -0.000000 4.382731 10 6 0 0.075603 -0.000000 5.752084 11 6 0 1.283421 -0.000000 6.481474 12 6 0 2.487822 -0.000000 5.815104 13 8 0 3.705481 -0.000000 6.429028 14 6 0 3.745627 -0.000000 7.847487 15 1 0 4.799923 -0.000000 8.116430 16 1 0 3.265601 0.893097 8.259005 17 1 0 3.265601 -0.893098 8.259005 18 1 0 1.246109 -0.000000 7.561492 19 1 0 -0.861950 -0.000000 6.295500 20 1 0 -0.855814 0.000000 3.830022 21 1 0 4.687543 -0.000000 4.231228 22 1 0 4.693679 -0.000000 1.765750 23 1 0 2.585620 0.000000 0.499758 24 1 0 -0.968194 0.000000 -0.055180 25 1 0 0.566129 0.893097 -0.197755 26 1 0 0.566129 -0.893097 -0.197755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419027 0.000000 3 C 2.390115 1.363669 0.000000 4 C 2.815749 2.422627 1.376455 0.000000 5 C 4.226084 3.692461 2.413043 1.410970 0.000000 6 C 5.049390 4.169632 2.808103 2.423022 1.369356 7 C 4.837008 3.657319 2.448247 2.806833 2.411034 8 C 3.667410 2.355370 1.429236 2.438975 2.810785 9 C 4.168990 2.751034 2.486253 3.739806 4.227141 10 C 5.538330 4.120173 3.728297 4.849992 5.039835 11 C 6.381047 4.985408 4.235760 5.062270 4.849992 12 C 6.094528 4.803492 3.747801 4.235760 3.728297 13 O 7.192316 5.985002 4.803492 4.985408 4.120173 14 C 8.465568 7.192316 6.094528 6.381047 5.538330 15 H 9.201752 7.993009 6.812069 6.913582 5.900324 16 H 8.696708 7.386975 6.375343 6.776742 6.036457 17 H 8.696708 7.386975 6.375343 6.776742 6.036457 18 H 7.438732 6.034097 5.316246 6.121817 5.821264 19 H 6.155187 4.766833 4.611190 5.819614 6.100614 20 H 3.736915 2.407233 2.710615 4.080643 4.856233 21 H 6.108459 5.249784 3.888503 3.406835 2.135850 22 H 4.861936 4.569382 3.384044 2.153417 1.083654 23 H 2.515826 2.707579 2.142830 1.080662 2.155004 24 H 1.088059 2.011251 3.262194 3.877998 5.282929 25 H 1.094255 2.083250 2.715734 2.808251 4.154319 26 H 1.094255 2.083250 2.715734 2.808251 4.154319 6 7 8 9 10 6 C 0.000000 7 C 1.416480 0.000000 8 C 2.459899 1.423814 0.000000 9 C 3.753370 2.459899 1.416480 0.000000 10 C 4.227141 2.810785 2.411034 1.369356 0.000000 11 C 3.739806 2.438975 2.806833 2.423022 1.410970 12 C 2.486253 1.429236 2.448247 2.808103 2.413043 13 O 2.751034 2.355370 3.657319 4.169632 3.692461 14 C 4.168990 3.667410 4.837008 5.049390 4.226084 15 H 4.558302 4.365037 5.655375 6.024033 5.282929 16 H 4.692775 4.041163 5.067528 5.100879 4.154319 17 H 4.692775 4.041163 5.067528 5.100879 4.154319 18 H 4.625280 3.425597 3.887171 3.388490 2.155004 19 H 5.310727 3.894312 3.397026 2.128825 1.083654 20 H 4.617522 3.433620 2.160731 1.080401 2.135850 21 H 1.080401 2.160731 3.433620 4.617522 4.856233 22 H 2.128825 3.397026 3.894312 5.310727 6.100614 23 H 3.388490 3.887171 3.425597 4.625280 5.821264 24 H 6.024033 5.655375 4.365037 4.558302 5.900324 25 H 5.100879 5.067528 4.041163 4.692775 6.036457 26 H 5.100879 5.067528 4.041163 4.692775 6.036457 11 12 13 14 15 11 C 0.000000 12 C 1.376455 0.000000 13 O 2.422627 1.363669 0.000000 14 C 2.815749 2.390115 1.419027 0.000000 15 H 3.877998 3.262194 2.011251 1.088059 0.000000 16 H 2.808251 2.715734 2.083250 1.094255 1.781038 17 H 2.808251 2.715734 2.083250 1.094255 1.781038 18 H 1.080662 2.142830 2.707579 2.515826 3.596881 19 H 2.153417 3.384044 4.569382 4.861936 5.947486 20 H 3.406835 3.888503 5.249784 6.108459 7.096524 21 H 4.080643 2.710615 2.407233 3.736915 3.886828 22 H 5.819614 4.611190 4.766833 6.155187 6.351569 23 H 6.121817 5.316246 6.034097 7.438732 7.932013 24 H 6.913582 6.812069 7.993009 9.201752 10.002319 25 H 6.776742 6.375343 7.386975 8.696708 9.372743 26 H 6.776742 6.375343 7.386975 8.696708 9.372743 16 17 18 19 20 16 H 0.000000 17 H 1.786195 0.000000 18 H 2.315706 2.315706 0.000000 19 H 4.657214 4.657214 2.458993 0.000000 20 H 6.115518 6.115518 4.282749 2.465486 0.000000 21 H 4.363775 4.363775 4.788959 5.920987 5.557856 22 H 6.708158 6.708158 6.743617 7.168239 5.920987 23 H 7.840019 7.840019 7.187654 6.743617 4.788959 24 H 9.372743 9.372743 7.932013 6.351569 3.886828 25 H 8.877158 9.055077 7.840019 6.708158 4.363775 26 H 9.055077 8.877158 7.840019 6.708158 4.363775 21 22 23 24 25 21 H 0.000000 22 H 2.465486 0.000000 23 H 4.282749 2.458993 0.000000 24 H 7.096524 5.947486 3.596881 0.000000 25 H 6.115518 4.657214 2.315706 1.781038 0.000000 26 H 6.115518 4.657214 2.315706 1.781038 1.786195 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464076 4.207267 -0.000000 2 8 0 0.895434 2.855391 -0.000000 3 6 0 -0.050573 1.873218 -0.000000 4 6 0 -1.407605 2.103638 -0.000000 5 6 0 -2.306129 1.015754 -0.000000 6 6 0 -1.856051 -0.277524 -0.000000 7 6 0 -0.464076 -0.539857 0.000000 8 6 0 0.464076 0.539857 -0.000000 9 6 0 1.856051 0.277524 -0.000000 10 6 0 2.306129 -1.015754 -0.000000 11 6 0 1.407605 -2.103638 -0.000000 12 6 0 0.050573 -1.873218 0.000000 13 8 0 -0.895434 -2.855391 0.000000 14 6 0 -0.464076 -4.207267 0.000000 15 1 0 -1.370042 -4.809842 0.000000 16 1 0 0.125058 -4.436817 -0.893097 17 1 0 0.125058 -4.436817 0.893097 18 1 0 1.800100 -3.110504 0.000000 19 1 0 3.370662 -1.218420 0.000000 20 1 0 2.549262 1.106213 0.000000 21 1 0 -2.549262 -1.106213 0.000000 22 1 0 -3.370662 1.218420 0.000000 23 1 0 -1.800100 3.110504 0.000000 24 1 0 1.370042 4.809842 -0.000000 25 1 0 -0.125058 4.436817 -0.893097 26 1 0 -0.125058 4.436817 0.893097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4724958 0.4749192 0.3607483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 852.3761594687 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 2.52D-06 NBF= 159 66 66 159 NBsUse= 446 1.00D-06 EigRej= 9.95D-07 NBFU= 157 66 66 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.118627188 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0041 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 0.000020847 0.000000000 -0.000021979 2 8 -0.000043398 0.000000000 -0.000067071 3 6 0.000031752 0.000000000 -0.000022990 4 6 -0.000043861 0.000000000 -0.000011725 5 6 0.000015945 -0.000000000 0.000051626 6 6 0.000080729 0.000000000 -0.000060802 7 6 -0.000129619 0.000000000 -0.000038260 8 6 0.000129619 -0.000000000 0.000038260 9 6 -0.000080729 -0.000000000 0.000060802 10 6 -0.000015945 0.000000000 -0.000051626 11 6 0.000043861 -0.000000000 0.000011725 12 6 -0.000031752 -0.000000000 0.000022990 13 8 0.000043398 -0.000000000 0.000067071 14 6 -0.000020847 -0.000000000 0.000021979 15 1 -0.000018223 0.000000000 -0.000048555 16 1 0.000007254 -0.000002289 -0.000006774 17 1 0.000007254 0.000002289 -0.000006774 18 1 -0.000003733 0.000000000 -0.000016610 19 1 0.000011565 -0.000000000 0.000001720 20 1 0.000030262 -0.000000000 0.000010915 21 1 -0.000030262 0.000000000 -0.000010915 22 1 -0.000011565 0.000000000 -0.000001720 23 1 0.000003733 -0.000000000 0.000016610 24 1 0.000018223 -0.000000000 0.000048555 25 1 -0.000007254 -0.000002289 0.000006774 26 1 -0.000007254 0.000002289 0.000006774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129619 RMS 0.000034587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073176 RMS 0.000018764 Search for a local minimum. Step number 6 out of a maximum of 135 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= -3.24D-06 DEPred=-3.38D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 5.30D-03 DXNew= 1.3755D+00 1.5899D-02 Trust test= 9.60D-01 RLast= 5.30D-03 DXMaxT set to 8.18D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.00369 0.00369 0.01512 Eigenvalues --- 0.01522 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 0.09639 Eigenvalues --- 0.09876 0.10269 0.10269 0.13877 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16045 0.17256 Eigenvalues --- 0.21842 0.22060 0.22170 0.23496 0.24716 Eigenvalues --- 0.24944 0.25000 0.25000 0.25302 0.29242 Eigenvalues --- 0.32377 0.32377 0.32673 0.34295 0.34793 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34817 0.34951 Eigenvalues --- 0.35565 0.37273 0.38340 0.39872 0.40812 Eigenvalues --- 0.41419 0.41718 0.41790 0.41790 0.41790 Eigenvalues --- 0.48844 0.54449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.55751689D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95671 0.04195 0.00134 Iteration 1 RMS(Cart)= 0.00012288 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.78D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68157 -0.00004 0.00003 -0.00016 -0.00013 2.68144 R2 2.05613 -0.00003 -0.00001 -0.00007 -0.00008 2.05605 R3 2.06784 -0.00001 -0.00001 -0.00001 -0.00001 2.06783 R4 2.06784 -0.00001 -0.00001 -0.00001 -0.00001 2.06783 R5 2.57696 0.00003 0.00009 -0.00006 0.00003 2.57699 R6 2.60112 -0.00003 0.00002 -0.00010 -0.00008 2.60105 R7 2.70086 0.00004 -0.00000 0.00011 0.00010 2.70097 R8 2.66635 0.00001 -0.00002 0.00006 0.00004 2.66639 R9 2.04216 -0.00002 -0.00000 -0.00004 -0.00004 2.04211 R10 2.58771 -0.00004 0.00000 -0.00010 -0.00009 2.58761 R11 2.04781 -0.00001 -0.00000 -0.00002 -0.00002 2.04779 R12 2.67676 0.00005 -0.00001 0.00015 0.00014 2.67690 R13 2.04166 -0.00003 -0.00000 -0.00008 -0.00008 2.04158 R14 2.69062 -0.00007 0.00006 -0.00027 -0.00021 2.69041 R15 2.70086 0.00004 -0.00000 0.00011 0.00010 2.70097 R16 2.67676 0.00005 -0.00001 0.00015 0.00014 2.67690 R17 2.58771 -0.00004 0.00000 -0.00010 -0.00009 2.58761 R18 2.04166 -0.00003 -0.00000 -0.00008 -0.00008 2.04158 R19 2.66635 0.00001 -0.00002 0.00006 0.00004 2.66639 R20 2.04781 -0.00001 -0.00000 -0.00002 -0.00002 2.04779 R21 2.60112 -0.00003 0.00002 -0.00010 -0.00008 2.60105 R22 2.04216 -0.00002 -0.00000 -0.00004 -0.00004 2.04211 R23 2.57696 0.00003 0.00009 -0.00006 0.00003 2.57699 R24 2.68157 -0.00004 0.00003 -0.00016 -0.00013 2.68144 R25 2.05613 -0.00003 -0.00001 -0.00007 -0.00008 2.05605 R26 2.06784 -0.00001 -0.00001 -0.00001 -0.00001 2.06783 R27 2.06784 -0.00001 -0.00001 -0.00001 -0.00001 2.06783 A1 1.84886 -0.00007 -0.00008 -0.00029 -0.00037 1.84848 A2 1.94283 0.00001 -0.00000 0.00007 0.00007 1.94290 A3 1.94283 0.00001 -0.00000 0.00007 0.00007 1.94290 A4 1.90934 0.00002 0.00002 0.00004 0.00006 1.90939 A5 1.90934 0.00002 0.00002 0.00004 0.00006 1.90939 A6 1.90950 0.00001 0.00005 0.00006 0.00011 1.90961 A7 2.06608 0.00001 -0.00002 0.00012 0.00010 2.06618 A8 2.16925 -0.00001 -0.00002 -0.00001 -0.00003 2.16921 A9 2.00659 0.00002 0.00002 0.00006 0.00007 2.00666 A10 2.10735 -0.00001 0.00000 -0.00004 -0.00004 2.10731 A11 2.09296 0.00000 -0.00001 0.00002 0.00001 2.09297 A12 2.11069 0.00000 0.00000 0.00003 0.00003 2.11072 A13 2.07954 -0.00001 0.00001 -0.00005 -0.00004 2.07950 A14 2.11633 0.00000 0.00001 0.00000 0.00001 2.11634 A15 2.07302 -0.00001 0.00002 -0.00008 -0.00006 2.07296 A16 2.09383 0.00000 -0.00003 0.00008 0.00005 2.09388 A17 2.09198 -0.00000 0.00002 -0.00004 -0.00002 2.09195 A18 2.11008 0.00001 -0.00002 0.00008 0.00006 2.11014 A19 2.08113 -0.00001 0.00001 -0.00005 -0.00004 2.08109 A20 2.09458 -0.00000 -0.00002 0.00002 -0.00000 2.09458 A21 2.12543 -0.00000 0.00002 -0.00006 -0.00004 2.12539 A22 2.06318 0.00001 0.00000 0.00004 0.00004 2.06322 A23 2.06318 0.00001 0.00000 0.00004 0.00004 2.06322 A24 2.12543 -0.00000 0.00002 -0.00006 -0.00004 2.12539 A25 2.09458 -0.00000 -0.00002 0.00002 -0.00000 2.09458 A26 2.09198 -0.00000 0.00002 -0.00004 -0.00002 2.09195 A27 2.08113 -0.00001 0.00001 -0.00005 -0.00004 2.08109 A28 2.11008 0.00001 -0.00002 0.00008 0.00006 2.11014 A29 2.11633 0.00000 0.00001 0.00000 0.00001 2.11634 A30 2.09383 0.00000 -0.00003 0.00008 0.00005 2.09388 A31 2.07302 -0.00001 0.00002 -0.00008 -0.00006 2.07296 A32 2.09296 0.00000 -0.00001 0.00002 0.00001 2.09297 A33 2.07954 -0.00001 0.00001 -0.00005 -0.00004 2.07950 A34 2.11069 0.00000 0.00000 0.00003 0.00003 2.11072 A35 2.10735 -0.00001 0.00000 -0.00004 -0.00004 2.10731 A36 2.00659 0.00002 0.00002 0.00006 0.00007 2.00666 A37 2.16925 -0.00001 -0.00002 -0.00001 -0.00003 2.16921 A38 2.06608 0.00001 -0.00002 0.00012 0.00010 2.06618 A39 1.84886 -0.00007 -0.00008 -0.00029 -0.00037 1.84848 A40 1.94283 0.00001 -0.00000 0.00007 0.00007 1.94290 A41 1.94283 0.00001 -0.00000 0.00007 0.00007 1.94290 A42 1.90934 0.00002 0.00002 0.00004 0.00006 1.90939 A43 1.90934 0.00002 0.00002 0.00004 0.00006 1.90939 A44 1.90950 0.00001 0.00005 0.00006 0.00011 1.90961 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06772 -0.00001 -0.00003 -0.00009 -0.00012 -1.06784 D3 1.06772 0.00001 0.00003 0.00009 0.00012 1.06784 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D13 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D14 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D41 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 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 -1.06772 -0.00001 -0.00003 -0.00009 -0.00012 -1.06784 D54 1.06772 0.00001 0.00003 0.00009 0.00012 1.06784 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-7.787610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3637 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3765 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4292 -DE/DX = 0.0 ! ! R8 R(4,5) 1.411 -DE/DX = 0.0 ! ! R9 R(4,23) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3694 -DE/DX = 0.0 ! ! R11 R(5,22) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4165 -DE/DX = 0.0001 ! ! R13 R(6,21) 1.0804 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4238 -DE/DX = -0.0001 ! ! R15 R(7,12) 1.4292 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4165 -DE/DX = 0.0001 ! ! R17 R(9,10) 1.3694 -DE/DX = 0.0 ! ! R18 R(9,20) 1.0804 -DE/DX = 0.0 ! ! R19 R(10,11) 1.411 -DE/DX = 0.0 ! ! R20 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3765 -DE/DX = 0.0 ! ! R22 R(11,18) 1.0807 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3637 -DE/DX = 0.0 ! ! R24 R(13,14) 1.419 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R27 R(14,17) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,24) 105.9317 -DE/DX = -0.0001 ! ! A2 A(2,1,25) 111.3159 -DE/DX = 0.0 ! ! A3 A(2,1,26) 111.3159 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.3969 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.3969 -DE/DX = 0.0 ! ! A6 A(25,1,26) 109.4062 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3777 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2887 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.969 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.7423 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9178 -DE/DX = 0.0 ! ! A12 A(3,4,23) 120.9335 -DE/DX = 0.0 ! ! A13 A(5,4,23) 119.1487 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2569 -DE/DX = 0.0 ! ! A15 A(4,5,22) 118.7755 -DE/DX = 0.0 ! ! A16 A(6,5,22) 119.9676 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.8614 -DE/DX = 0.0 ! ! A18 A(5,6,21) 120.8985 -DE/DX = 0.0 ! ! A19 A(7,6,21) 119.2401 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0104 -DE/DX = 0.0 ! ! A21 A(6,7,12) 121.7784 -DE/DX = 0.0 ! ! A22 A(8,7,12) 118.2112 -DE/DX = 0.0 ! ! A23 A(3,8,7) 118.2112 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.7784 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0104 -DE/DX = 0.0 ! ! A26 A(8,9,10) 119.8614 -DE/DX = 0.0 ! ! A27 A(8,9,20) 119.2401 -DE/DX = 0.0 ! ! A28 A(10,9,20) 120.8985 -DE/DX = 0.0 ! ! A29 A(9,10,11) 121.2569 -DE/DX = 0.0 ! ! A30 A(9,10,19) 119.9676 -DE/DX = 0.0 ! ! A31 A(11,10,19) 118.7755 -DE/DX = 0.0 ! ! A32 A(10,11,12) 119.9178 -DE/DX = 0.0 ! ! A33 A(10,11,18) 119.1487 -DE/DX = 0.0 ! ! A34 A(12,11,18) 120.9335 -DE/DX = 0.0 ! ! A35 A(7,12,11) 120.7423 -DE/DX = 0.0 ! ! A36 A(7,12,13) 114.969 -DE/DX = 0.0 ! ! A37 A(11,12,13) 124.2887 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.3777 -DE/DX = 0.0 ! ! A39 A(13,14,15) 105.9317 -DE/DX = -0.0001 ! ! A40 A(13,14,16) 111.3159 -DE/DX = 0.0 ! ! A41 A(13,14,17) 111.3159 -DE/DX = 0.0 ! ! A42 A(15,14,16) 109.3969 -DE/DX = 0.0 ! ! A43 A(15,14,17) 109.3969 -DE/DX = 0.0 ! ! A44 A(16,14,17) 109.4062 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) -61.1758 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 61.1758 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,23) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,23) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,22) 180.0 -DE/DX = 0.0 ! ! D16 D(23,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(23,4,5,22) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,21) 180.0 -DE/DX = 0.0 ! ! D20 D(22,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(22,5,6,21) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(21,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(21,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,12,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,12,11) 0.0 -DE/DX = 0.0 ! ! D33 D(8,7,12,13) 180.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 180.0 -DE/DX = 0.0 ! ! D35 D(3,8,9,20) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,20) 180.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D39 D(8,9,10,19) 180.0 -DE/DX = 0.0 ! ! D40 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D41 D(20,9,10,19) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D43 D(9,10,11,18) 180.0 -DE/DX = 0.0 ! ! D44 D(19,10,11,12) 180.0 -DE/DX = 0.0 ! ! D45 D(19,10,11,18) 0.0 -DE/DX = 0.0 ! ! D46 D(10,11,12,7) 0.0 -DE/DX = 0.0 ! ! D47 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(18,11,12,7) 180.0 -DE/DX = 0.0 ! ! D49 D(18,11,12,13) 0.0 -DE/DX = 0.0 ! ! D50 D(7,12,13,14) -180.0 -DE/DX = 0.0 ! ! D51 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D52 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D53 D(12,13,14,16) -61.1758 -DE/DX = 0.0 ! ! D54 D(12,13,14,17) 61.1758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086103 0.000000 0.213763 2 8 0 0.126249 0.000000 1.632222 3 6 0 1.343907 0.000000 2.246146 4 6 0 2.548308 -0.000000 1.579776 5 6 0 3.756127 -0.000000 2.309166 6 6 0 3.759222 -0.000000 3.678519 7 6 0 2.532403 -0.000000 4.386564 8 6 0 1.299327 -0.000000 3.674686 9 6 0 0.072507 -0.000000 4.382731 10 6 0 0.075603 -0.000000 5.752084 11 6 0 1.283421 -0.000000 6.481474 12 6 0 2.487822 -0.000000 5.815104 13 8 0 3.705481 -0.000000 6.429028 14 6 0 3.745627 -0.000000 7.847487 15 1 0 4.799923 -0.000000 8.116430 16 1 0 3.265601 0.893097 8.259005 17 1 0 3.265601 -0.893098 8.259005 18 1 0 1.246109 -0.000000 7.561492 19 1 0 -0.861950 -0.000000 6.295500 20 1 0 -0.855814 0.000000 3.830022 21 1 0 4.687543 -0.000000 4.231228 22 1 0 4.693679 -0.000000 1.765750 23 1 0 2.585620 0.000000 0.499758 24 1 0 -0.968194 0.000000 -0.055180 25 1 0 0.566129 0.893097 -0.197755 26 1 0 0.566129 -0.893097 -0.197755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419027 0.000000 3 C 2.390115 1.363669 0.000000 4 C 2.815749 2.422627 1.376455 0.000000 5 C 4.226084 3.692461 2.413043 1.410970 0.000000 6 C 5.049390 4.169632 2.808103 2.423022 1.369356 7 C 4.837008 3.657319 2.448247 2.806833 2.411034 8 C 3.667410 2.355370 1.429236 2.438975 2.810785 9 C 4.168990 2.751034 2.486253 3.739806 4.227141 10 C 5.538330 4.120173 3.728297 4.849992 5.039835 11 C 6.381047 4.985408 4.235760 5.062270 4.849992 12 C 6.094528 4.803492 3.747801 4.235760 3.728297 13 O 7.192316 5.985002 4.803492 4.985408 4.120173 14 C 8.465568 7.192316 6.094528 6.381047 5.538330 15 H 9.201752 7.993009 6.812069 6.913582 5.900324 16 H 8.696708 7.386975 6.375343 6.776742 6.036457 17 H 8.696708 7.386975 6.375343 6.776742 6.036457 18 H 7.438732 6.034097 5.316246 6.121817 5.821264 19 H 6.155187 4.766833 4.611190 5.819614 6.100614 20 H 3.736915 2.407233 2.710615 4.080643 4.856233 21 H 6.108459 5.249784 3.888503 3.406835 2.135850 22 H 4.861936 4.569382 3.384044 2.153417 1.083654 23 H 2.515826 2.707579 2.142830 1.080662 2.155004 24 H 1.088059 2.011251 3.262194 3.877998 5.282929 25 H 1.094255 2.083250 2.715734 2.808251 4.154319 26 H 1.094255 2.083250 2.715734 2.808251 4.154319 6 7 8 9 10 6 C 0.000000 7 C 1.416480 0.000000 8 C 2.459899 1.423814 0.000000 9 C 3.753370 2.459899 1.416480 0.000000 10 C 4.227141 2.810785 2.411034 1.369356 0.000000 11 C 3.739806 2.438975 2.806833 2.423022 1.410970 12 C 2.486253 1.429236 2.448247 2.808103 2.413043 13 O 2.751034 2.355370 3.657319 4.169632 3.692461 14 C 4.168990 3.667410 4.837008 5.049390 4.226084 15 H 4.558302 4.365037 5.655375 6.024033 5.282929 16 H 4.692775 4.041163 5.067528 5.100879 4.154319 17 H 4.692775 4.041163 5.067528 5.100879 4.154319 18 H 4.625280 3.425597 3.887171 3.388490 2.155004 19 H 5.310727 3.894312 3.397026 2.128825 1.083654 20 H 4.617522 3.433620 2.160731 1.080401 2.135850 21 H 1.080401 2.160731 3.433620 4.617522 4.856233 22 H 2.128825 3.397026 3.894312 5.310727 6.100614 23 H 3.388490 3.887171 3.425597 4.625280 5.821264 24 H 6.024033 5.655375 4.365037 4.558302 5.900324 25 H 5.100879 5.067528 4.041163 4.692775 6.036457 26 H 5.100879 5.067528 4.041163 4.692775 6.036457 11 12 13 14 15 11 C 0.000000 12 C 1.376455 0.000000 13 O 2.422627 1.363669 0.000000 14 C 2.815749 2.390115 1.419027 0.000000 15 H 3.877998 3.262194 2.011251 1.088059 0.000000 16 H 2.808251 2.715734 2.083250 1.094255 1.781038 17 H 2.808251 2.715734 2.083250 1.094255 1.781038 18 H 1.080662 2.142830 2.707579 2.515826 3.596881 19 H 2.153417 3.384044 4.569382 4.861936 5.947486 20 H 3.406835 3.888503 5.249784 6.108459 7.096524 21 H 4.080643 2.710615 2.407233 3.736915 3.886828 22 H 5.819614 4.611190 4.766833 6.155187 6.351569 23 H 6.121817 5.316246 6.034097 7.438732 7.932013 24 H 6.913582 6.812069 7.993009 9.201752 10.002319 25 H 6.776742 6.375343 7.386975 8.696708 9.372743 26 H 6.776742 6.375343 7.386975 8.696708 9.372743 16 17 18 19 20 16 H 0.000000 17 H 1.786195 0.000000 18 H 2.315706 2.315706 0.000000 19 H 4.657214 4.657214 2.458993 0.000000 20 H 6.115518 6.115518 4.282749 2.465486 0.000000 21 H 4.363775 4.363775 4.788959 5.920987 5.557856 22 H 6.708158 6.708158 6.743617 7.168239 5.920987 23 H 7.840019 7.840019 7.187654 6.743617 4.788959 24 H 9.372743 9.372743 7.932013 6.351569 3.886828 25 H 8.877158 9.055077 7.840019 6.708158 4.363775 26 H 9.055077 8.877158 7.840019 6.708158 4.363775 21 22 23 24 25 21 H 0.000000 22 H 2.465486 0.000000 23 H 4.282749 2.458993 0.000000 24 H 7.096524 5.947486 3.596881 0.000000 25 H 6.115518 4.657214 2.315706 1.781038 0.000000 26 H 6.115518 4.657214 2.315706 1.781038 1.786195 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464076 4.207267 -0.000000 2 8 0 0.895434 2.855391 -0.000000 3 6 0 -0.050573 1.873218 -0.000000 4 6 0 -1.407605 2.103638 -0.000000 5 6 0 -2.306129 1.015754 -0.000000 6 6 0 -1.856051 -0.277524 -0.000000 7 6 0 -0.464076 -0.539857 -0.000000 8 6 0 0.464076 0.539857 -0.000000 9 6 0 1.856051 0.277524 -0.000000 10 6 0 2.306129 -1.015754 -0.000000 11 6 0 1.407605 -2.103638 -0.000000 12 6 0 0.050573 -1.873218 -0.000000 13 8 0 -0.895434 -2.855391 -0.000000 14 6 0 -0.464076 -4.207267 -0.000000 15 1 0 -1.370042 -4.809842 0.000000 16 1 0 0.125058 -4.436817 -0.893097 17 1 0 0.125058 -4.436817 0.893097 18 1 0 1.800100 -3.110504 0.000000 19 1 0 3.370662 -1.218420 0.000000 20 1 0 2.549262 1.106213 0.000000 21 1 0 -2.549262 -1.106213 0.000000 22 1 0 -3.370662 1.218420 0.000000 23 1 0 -1.800100 3.110504 0.000000 24 1 0 1.370042 4.809842 0.000000 25 1 0 -0.125058 4.436817 -0.893097 26 1 0 -0.125058 4.436817 0.893097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4724958 0.4749192 0.3607483 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.15821 -19.15821 -10.23428 -10.23428 -10.22672 Alpha occ. eigenvalues -- -10.22672 -10.18059 -10.18013 -10.17117 -10.17116 Alpha occ. eigenvalues -- -10.16874 -10.16874 -10.16228 -10.16228 -1.07321 Alpha occ. eigenvalues -- -1.07283 -0.87231 -0.82204 -0.77978 -0.75110 Alpha occ. eigenvalues -- -0.73423 -0.70315 -0.69649 -0.62340 -0.61790 Alpha occ. eigenvalues -- -0.58167 -0.54293 -0.53087 -0.50673 -0.48988 Alpha occ. eigenvalues -- -0.48927 -0.47654 -0.47450 -0.45265 -0.45096 Alpha occ. eigenvalues -- -0.42339 -0.41528 -0.40698 -0.40048 -0.38377 Alpha occ. eigenvalues -- -0.37407 -0.36420 -0.34920 -0.34451 -0.32354 Alpha occ. eigenvalues -- -0.32139 -0.31912 -0.24867 -0.24553 -0.20033 Alpha virt. eigenvalues -- -0.03421 -0.01833 0.00172 0.00443 0.01620 Alpha virt. eigenvalues -- 0.02441 0.02635 0.03352 0.03984 0.04533 Alpha virt. eigenvalues -- 0.04585 0.04945 0.04971 0.06530 0.06868 Alpha virt. eigenvalues -- 0.07356 0.07857 0.08159 0.08718 0.09801 Alpha virt. eigenvalues -- 0.10012 0.10543 0.10558 0.11735 0.12601 Alpha virt. eigenvalues -- 0.12726 0.13358 0.13661 0.14288 0.15047 Alpha virt. eigenvalues -- 0.15254 0.15667 0.16421 0.16951 0.17008 Alpha virt. eigenvalues -- 0.17195 0.18678 0.18770 0.18808 0.19551 Alpha virt. eigenvalues -- 0.19615 0.19973 0.20671 0.21180 0.21451 Alpha virt. eigenvalues -- 0.21874 0.21926 0.22237 0.22546 0.23265 Alpha virt. eigenvalues -- 0.23514 0.23742 0.23798 0.24816 0.24846 Alpha virt. eigenvalues -- 0.25611 0.26258 0.26863 0.27893 0.28580 Alpha virt. eigenvalues -- 0.29252 0.29519 0.29578 0.29809 0.29913 Alpha virt. eigenvalues -- 0.30349 0.30694 0.31665 0.31930 0.32644 Alpha virt. eigenvalues -- 0.33497 0.35659 0.36416 0.36566 0.37838 Alpha virt. eigenvalues -- 0.38557 0.41244 0.42484 0.42853 0.42890 Alpha virt. eigenvalues -- 0.43766 0.45348 0.46935 0.47625 0.48172 Alpha virt. eigenvalues -- 0.49541 0.50909 0.51340 0.51867 0.52156 Alpha virt. eigenvalues -- 0.52423 0.53363 0.54370 0.54576 0.54914 Alpha virt. eigenvalues -- 0.55622 0.56039 0.57157 0.57182 0.57932 Alpha virt. eigenvalues -- 0.58431 0.60697 0.60775 0.60804 0.61192 Alpha virt. eigenvalues -- 0.61986 0.63001 0.63294 0.64264 0.65202 Alpha virt. eigenvalues -- 0.65322 0.65981 0.67258 0.68046 0.68178 Alpha virt. eigenvalues -- 0.68676 0.69465 0.69713 0.69970 0.71374 Alpha virt. eigenvalues -- 0.72113 0.72965 0.73843 0.73942 0.74870 Alpha virt. eigenvalues -- 0.75071 0.76761 0.78445 0.78827 0.79681 Alpha virt. eigenvalues -- 0.80439 0.80934 0.81954 0.81985 0.82567 Alpha virt. eigenvalues -- 0.82665 0.84149 0.84655 0.86295 0.86918 Alpha virt. eigenvalues -- 0.87648 0.88704 0.89377 0.90801 0.91800 Alpha virt. eigenvalues -- 0.92390 0.92640 0.92741 0.96764 0.97892 Alpha virt. eigenvalues -- 0.98650 0.99993 1.03075 1.03993 1.05969 Alpha virt. eigenvalues -- 1.06111 1.07318 1.08512 1.09513 1.10657 Alpha virt. eigenvalues -- 1.11572 1.11891 1.15954 1.16608 1.17369 Alpha virt. eigenvalues -- 1.18585 1.19849 1.19868 1.19987 1.21303 Alpha virt. eigenvalues -- 1.22132 1.23459 1.24091 1.26726 1.26803 Alpha virt. eigenvalues -- 1.28301 1.28911 1.29888 1.32869 1.33400 Alpha virt. eigenvalues -- 1.34126 1.36021 1.36560 1.37871 1.38160 Alpha virt. eigenvalues -- 1.38464 1.39137 1.42658 1.42674 1.43579 Alpha virt. eigenvalues -- 1.44422 1.45190 1.48397 1.51071 1.51767 Alpha virt. eigenvalues -- 1.53021 1.54288 1.54686 1.56175 1.56384 Alpha virt. eigenvalues -- 1.57313 1.60484 1.63141 1.63852 1.67163 Alpha virt. eigenvalues -- 1.68757 1.70083 1.70679 1.70936 1.74254 Alpha virt. eigenvalues -- 1.76539 1.80142 1.81440 1.82811 1.85497 Alpha virt. eigenvalues -- 1.85790 1.86595 1.87644 1.90534 1.91137 Alpha virt. eigenvalues -- 1.91407 1.96120 1.96287 1.98332 2.01307 Alpha virt. eigenvalues -- 2.06385 2.09877 2.15136 2.15863 2.16093 Alpha virt. eigenvalues -- 2.17368 2.18373 2.21945 2.22697 2.23217 Alpha virt. eigenvalues -- 2.23761 2.25480 2.27336 2.31679 2.33159 Alpha virt. eigenvalues -- 2.33347 2.36356 2.37340 2.39236 2.39383 Alpha virt. eigenvalues -- 2.39539 2.52015 2.53095 2.55964 2.58919 Alpha virt. eigenvalues -- 2.62664 2.63678 2.64958 2.66213 2.66751 Alpha virt. eigenvalues -- 2.67025 2.67690 2.67744 2.70741 2.72513 Alpha virt. eigenvalues -- 2.74358 2.76878 2.78425 2.80068 2.80405 Alpha virt. eigenvalues -- 2.80935 2.83793 2.83899 2.84716 2.86664 Alpha virt. eigenvalues -- 2.87779 2.88343 2.90730 2.97422 3.01621 Alpha virt. eigenvalues -- 3.01642 3.06692 3.09331 3.09466 3.09847 Alpha virt. eigenvalues -- 3.12201 3.12230 3.13382 3.14707 3.14767 Alpha virt. eigenvalues -- 3.17551 3.20139 3.21512 3.22299 3.23724 Alpha virt. eigenvalues -- 3.24063 3.24630 3.26045 3.29741 3.30349 Alpha virt. eigenvalues -- 3.30973 3.31739 3.32823 3.34276 3.36043 Alpha virt. eigenvalues -- 3.36347 3.39064 3.40859 3.41435 3.41664 Alpha virt. eigenvalues -- 3.45364 3.46683 3.46959 3.51204 3.51905 Alpha virt. eigenvalues -- 3.52583 3.53627 3.53662 3.55854 3.59084 Alpha virt. eigenvalues -- 3.59734 3.59965 3.61704 3.62066 3.62765 Alpha virt. eigenvalues -- 3.62948 3.63911 3.66878 3.67768 3.68517 Alpha virt. eigenvalues -- 3.68745 3.72393 3.73185 3.75152 3.78564 Alpha virt. eigenvalues -- 3.79191 3.81665 3.81956 3.84691 3.85855 Alpha virt. eigenvalues -- 3.86207 3.87725 3.88076 3.91786 3.95312 Alpha virt. eigenvalues -- 3.96092 3.96660 3.98018 4.01004 4.01411 Alpha virt. eigenvalues -- 4.03802 4.07448 4.14490 4.14959 4.16774 Alpha virt. eigenvalues -- 4.16855 4.17762 4.23865 4.26252 4.26602 Alpha virt. eigenvalues -- 4.34177 4.36243 4.47685 4.62566 4.63521 Alpha virt. eigenvalues -- 4.66910 4.75594 4.83692 5.03592 5.04764 Alpha virt. eigenvalues -- 5.10064 5.27044 5.31483 5.53065 5.54311 Alpha virt. eigenvalues -- 5.89449 5.94727 6.98801 6.99107 7.03785 Alpha virt. eigenvalues -- 7.04423 7.09317 7.10196 7.47342 7.48068 Alpha virt. eigenvalues -- 7.53376 7.54172 23.68825 23.92637 23.95219 Alpha virt. eigenvalues -- 24.00536 24.01879 24.02482 24.08310 24.12693 Alpha virt. eigenvalues -- 24.13083 24.30166 24.30279 24.34352 50.07415 Alpha virt. eigenvalues -- 50.07678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821861 0.225476 -0.055194 -0.140301 0.004972 0.003199 2 O 0.225476 8.545327 0.110587 -0.006305 0.023821 0.014600 3 C -0.055194 0.110587 6.679759 -0.772493 -0.577799 -0.046925 4 C -0.140301 -0.006305 -0.772493 7.729636 0.553010 -0.044874 5 C 0.004972 0.023821 -0.577799 0.553010 5.947008 0.307330 6 C 0.003199 0.014600 -0.046925 -0.044874 0.307330 6.076750 7 C 0.015650 -0.106267 -0.145262 -0.383470 -0.526386 0.190207 8 C 0.042512 -0.198690 0.466652 -0.434643 -0.238184 -0.132462 9 C -0.014181 -0.043521 -0.180031 -0.334888 -0.008217 0.099155 10 C -0.000643 0.053001 0.210851 0.142555 -0.004977 -0.008217 11 C 0.001994 -0.002424 -0.261299 -0.311891 0.142555 -0.334888 12 C 0.001273 0.009938 0.141785 -0.261299 0.210851 -0.180031 13 O 0.000059 0.000057 0.009938 -0.002424 0.053001 -0.043521 14 C 0.000054 0.000059 0.001273 0.001994 -0.000643 -0.014181 15 H -0.000001 0.000000 -0.000029 0.000148 0.001465 0.010372 16 H 0.000002 -0.000001 0.000352 0.000002 -0.001411 -0.010539 17 H 0.000002 -0.000001 0.000352 0.000002 -0.001411 -0.010539 18 H -0.000007 0.000005 -0.004892 -0.000843 0.002428 0.002845 19 H -0.000037 -0.000003 0.001547 0.000084 0.000283 0.000258 20 H 0.000339 0.004762 -0.029707 0.000319 -0.000706 -0.002822 21 H 0.000139 0.000150 0.012071 0.025352 -0.043530 0.409156 22 H 0.000320 -0.000441 -0.004432 -0.058767 0.405929 -0.023981 23 H -0.003703 -0.010613 -0.150194 0.515065 -0.000073 0.004174 24 H 0.404238 -0.057691 0.039807 -0.026399 -0.004197 0.000307 25 H 0.417788 -0.034433 -0.071253 0.040475 0.019797 0.000052 26 H 0.417788 -0.034433 -0.071253 0.040475 0.019797 0.000052 7 8 9 10 11 12 1 C 0.015650 0.042512 -0.014181 -0.000643 0.001994 0.001273 2 O -0.106267 -0.198690 -0.043521 0.053001 -0.002424 0.009938 3 C -0.145262 0.466652 -0.180031 0.210851 -0.261299 0.141785 4 C -0.383470 -0.434643 -0.334888 0.142555 -0.311891 -0.261299 5 C -0.526386 -0.238184 -0.008217 -0.004977 0.142555 0.210851 6 C 0.190207 -0.132462 0.099155 -0.008217 -0.334888 -0.180031 7 C 6.331374 1.040979 -0.132462 -0.238184 -0.434643 0.466652 8 C 1.040979 6.331374 0.190207 -0.526386 -0.383470 -0.145262 9 C -0.132462 0.190207 6.076750 0.307330 -0.044874 -0.046925 10 C -0.238184 -0.526386 0.307330 5.947008 0.553010 -0.577799 11 C -0.434643 -0.383470 -0.044874 0.553010 7.729636 -0.772493 12 C 0.466652 -0.145262 -0.046925 -0.577799 -0.772493 6.679759 13 O -0.198690 -0.106267 0.014600 0.023821 -0.006305 0.110587 14 C 0.042512 0.015650 0.003199 0.004972 -0.140301 -0.055194 15 H -0.003624 0.001139 0.000307 -0.004197 -0.026399 0.039807 16 H 0.010465 0.003049 0.000052 0.019797 0.040475 -0.071253 17 H 0.010465 0.003049 0.000052 0.019797 0.040475 -0.071253 18 H -0.017524 -0.001396 0.004174 -0.000073 0.515065 -0.150194 19 H 0.003042 0.012447 -0.023981 0.405929 -0.058767 -0.004432 20 H 0.012189 -0.040886 0.409156 -0.043530 0.025352 0.012071 21 H -0.040886 0.012189 -0.002822 -0.000706 0.000319 -0.029707 22 H 0.012447 0.003042 0.000258 0.000283 0.000084 0.001547 23 H -0.001396 -0.017524 0.002845 0.002428 -0.000843 -0.004892 24 H 0.001139 -0.003624 0.010372 0.001465 0.000148 -0.000029 25 H 0.003049 0.010465 -0.010539 -0.001411 0.000002 0.000352 26 H 0.003049 0.010465 -0.010539 -0.001411 0.000002 0.000352 13 14 15 16 17 18 1 C 0.000059 0.000054 -0.000001 0.000002 0.000002 -0.000007 2 O 0.000057 0.000059 0.000000 -0.000001 -0.000001 0.000005 3 C 0.009938 0.001273 -0.000029 0.000352 0.000352 -0.004892 4 C -0.002424 0.001994 0.000148 0.000002 0.000002 -0.000843 5 C 0.053001 -0.000643 0.001465 -0.001411 -0.001411 0.002428 6 C -0.043521 -0.014181 0.010372 -0.010539 -0.010539 0.002845 7 C -0.198690 0.042512 -0.003624 0.010465 0.010465 -0.017524 8 C -0.106267 0.015650 0.001139 0.003049 0.003049 -0.001396 9 C 0.014600 0.003199 0.000307 0.000052 0.000052 0.004174 10 C 0.023821 0.004972 -0.004197 0.019797 0.019797 -0.000073 11 C -0.006305 -0.140301 -0.026399 0.040475 0.040475 0.515065 12 C 0.110587 -0.055194 0.039807 -0.071253 -0.071253 -0.150194 13 O 8.545327 0.225476 -0.057691 -0.034433 -0.034433 -0.010613 14 C 0.225476 4.821861 0.404238 0.417788 0.417788 -0.003703 15 H -0.057691 0.404238 0.553302 -0.028790 -0.028790 0.000331 16 H -0.034433 0.417788 -0.028790 0.572037 -0.051259 -0.001418 17 H -0.034433 0.417788 -0.028790 -0.051259 0.572037 -0.001418 18 H -0.010613 -0.003703 0.000331 -0.001418 -0.001418 0.586666 19 H -0.000441 0.000320 -0.000001 0.000030 0.000030 -0.005629 20 H 0.000150 0.000139 -0.000000 0.000001 0.000001 -0.000416 21 H 0.004762 0.000339 0.000138 -0.000036 -0.000036 -0.000007 22 H -0.000003 -0.000037 -0.000000 0.000000 0.000000 -0.000001 23 H 0.000005 -0.000007 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000037 0.000339 0.000139 0.000320 -0.003703 0.404238 2 O -0.000003 0.004762 0.000150 -0.000441 -0.010613 -0.057691 3 C 0.001547 -0.029707 0.012071 -0.004432 -0.150194 0.039807 4 C 0.000084 0.000319 0.025352 -0.058767 0.515065 -0.026399 5 C 0.000283 -0.000706 -0.043530 0.405929 -0.000073 -0.004197 6 C 0.000258 -0.002822 0.409156 -0.023981 0.004174 0.000307 7 C 0.003042 0.012189 -0.040886 0.012447 -0.001396 0.001139 8 C 0.012447 -0.040886 0.012189 0.003042 -0.017524 -0.003624 9 C -0.023981 0.409156 -0.002822 0.000258 0.002845 0.010372 10 C 0.405929 -0.043530 -0.000706 0.000283 0.002428 0.001465 11 C -0.058767 0.025352 0.000319 0.000084 -0.000843 0.000148 12 C -0.004432 0.012071 -0.029707 0.001547 -0.004892 -0.000029 13 O -0.000441 0.000150 0.004762 -0.000003 0.000005 0.000000 14 C 0.000320 0.000139 0.000339 -0.000037 -0.000007 -0.000001 15 H -0.000001 -0.000000 0.000138 -0.000000 -0.000000 0.000000 16 H 0.000030 0.000001 -0.000036 0.000000 0.000000 -0.000000 17 H 0.000030 0.000001 -0.000036 0.000000 0.000000 -0.000000 18 H -0.005629 -0.000416 -0.000007 -0.000001 0.000000 -0.000000 19 H 0.596444 -0.006420 -0.000001 0.000000 -0.000001 -0.000000 20 H -0.006420 0.558395 0.000022 -0.000001 -0.000007 0.000138 21 H -0.000001 0.000022 0.558395 -0.006420 -0.000416 -0.000000 22 H 0.000000 -0.000001 -0.006420 0.596444 -0.005629 -0.000001 23 H -0.000001 -0.000007 -0.000416 -0.005629 0.586666 0.000331 24 H -0.000000 0.000138 -0.000000 -0.000001 0.000331 0.553302 25 H 0.000000 -0.000036 0.000001 0.000030 -0.001418 -0.028790 26 H 0.000000 -0.000036 0.000001 0.000030 -0.001418 -0.028790 25 26 1 C 0.417788 0.417788 2 O -0.034433 -0.034433 3 C -0.071253 -0.071253 4 C 0.040475 0.040475 5 C 0.019797 0.019797 6 C 0.000052 0.000052 7 C 0.003049 0.003049 8 C 0.010465 0.010465 9 C -0.010539 -0.010539 10 C -0.001411 -0.001411 11 C 0.000002 0.000002 12 C 0.000352 0.000352 13 O -0.000001 -0.000001 14 C 0.000002 0.000002 15 H -0.000000 -0.000000 16 H -0.000000 -0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H -0.000036 -0.000036 21 H 0.000001 0.000001 22 H 0.000030 0.000030 23 H -0.001418 -0.001418 24 H -0.028790 -0.028790 25 H 0.572037 -0.051259 26 H -0.051259 0.572037 Mulliken charges: 1 1 C -0.143601 2 O -0.492959 3 C 0.695788 4 C -0.270522 5 C -0.284712 6 C -0.265478 7 C 0.085576 8 C 0.085576 9 C -0.265478 10 C -0.284712 11 C -0.270522 12 C 0.695788 13 O -0.492959 14 C -0.143601 15 H 0.138274 16 H 0.135090 17 H 0.135090 18 H 0.086620 19 H 0.079301 20 H 0.101532 21 H 0.101532 22 H 0.079301 23 H 0.086620 24 H 0.138274 25 H 0.135090 26 H 0.135090 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264854 2 O -0.492959 3 C 0.695788 4 C -0.183902 5 C -0.205411 6 C -0.163947 7 C 0.085576 8 C 0.085576 9 C -0.163947 10 C -0.205411 11 C -0.183902 12 C 0.695788 13 O -0.492959 14 C 0.264854 Electronic spatial extent (au): = 3027.9223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6560 YY= -59.0397 ZZ= -87.4291 XY= -2.5967 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2811 YY= 16.3353 ZZ= -12.0542 XY= -2.5967 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.6677 YYYY= -2400.1252 ZZZZ= -113.9089 XXXY= -2.2117 XXXZ= 0.0000 YYYX= 39.7411 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -634.3434 XXZZ= -216.2816 YYZZ= -515.7374 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 7.7404 N-N= 8.523761594687D+02 E-N=-3.138064654645D+03 KE= 6.125847091035D+02 Symmetry AG KE= 2.960528491610D+02 Symmetry BG KE= 1.090110735679D+01 Symmetry AU KE= 1.322370830199D+01 Symmetry BU KE= 2.924070442837D+02 B after Tr= -0.024894 0.000000 0.011883 Rot= 0.999999 0.000000 -0.001635 0.000000 Ang= -0.19 deg. Final structure in terms of initial Z-matrix: C O,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,3,B7,4,A6,5,D5,0 C,8,B8,3,A7,4,D6,0 C,9,B9,8,A8,3,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 O,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 H,11,B17,10,A16,9,D15,0 H,10,B18,9,A17,8,D16,0 H,9,B19,8,A18,3,D17,0 H,6,B20,7,A19,8,D18,0 H,5,B21,4,A20,3,D19,0 H,4,B22,5,A21,6,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 H,1,B25,2,A24,3,D23,0 Variables: B1=1.41902668 B2=1.36366943 B3=1.37645548 B4=1.41097014 B5=1.36935623 B6=1.4164796 B7=1.42923555 B8=1.4164796 B9=1.36935623 B10=1.41097014 B11=1.37645548 B12=1.36366943 B13=1.41902668 B14=1.08805864 B15=1.09425542 B16=1.09425542 B17=1.0806623 B18=1.08365377 B19=1.08040086 B20=1.08040086 B21=1.08365377 B22=1.0806623 B23=1.08805864 B24=1.09425542 B25=1.09425542 A1=118.37766029 A2=124.28868412 A3=119.91779871 A4=121.25689367 A5=119.86139551 A6=120.74227211 A7=121.77836 A8=119.86139551 A9=121.25689367 A10=119.91779871 A11=124.28868412 A12=118.37766029 A13=105.93173468 A14=111.31592327 A15=111.31592327 A16=119.14870194 A17=119.96758354 A18=119.24013147 A19=119.24013147 A20=118.77552279 A21=119.14870194 A22=105.93173468 A23=111.31592327 A24=111.31592327 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=0. D9=0. D10=180. D11=0. D12=180. D13=-61.17579527 D14=61.17579527 D15=180. D16=180. D17=0. D18=180. D19=180. D20=180. D21=180. D22=-61.17579527 D23=61.17579527 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C12H12O2\ESSELMAN\17-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C12H12O2 1,5-dimethoxynapht halene\\0,1\C,0.0861028326,0.0000000366,0.2137634651\O,0.126248506,0.0 000000188,1.6322221525\C,1.3439070645,0.0000000006,2.2461455565\C,2.54 83079093,-0.0000000018,1.5797760766\C,3.7561268446,-0.0000000213,2.309 1663376\C,3.7592223108,-0.0000000382,3.6785190681\C,2.5324026972,-0.00 00000361,4.3865643335\C,1.2993267018,-0.0000000166,3.6746856665\C,0.07 25070882,-0.0000000146,4.3827309319\C,0.0756025544,-0.0000000315,5.752 0836624\C,1.2834214897,-0.000000051,6.4814739234\C,2.4878223345,-0.000 0000533,5.8151044435\O,3.7054808931,-0.0000000715,6.4290278475\C,3.745 6265665,-0.0000000893,7.8474865349\H,4.7999229343,-0.0000001019,8.1164 303344\H,3.2656007802,0.8930973541,8.2590046194\H,3.2656007646,-0.8930 975345,8.2590045974\H,1.2461089282,-0.000000064,7.5614918749\H,-0.8619 495248,-0.0000000299,6.2955002457\H,-0.8558135484,0.0000000003,3.83002 23075\H,4.6875429474,-0.0000000531,4.2312276925\H,4.6936789239,-0.0000 000228,1.7657497543\H,2.5856204708,0.0000000112,0.4997581251\H,-0.9681 935353,0.0000000491,-0.0551803344\H,0.5661286344,0.8930974818,-0.19775 45974\H,0.5661286188,-0.8930974069,-0.1977546194\\Version=ES64L-G16Rev C.01\State=1-AG\HF=-615.1186272\RMSD=7.710e-09\RMSF=3.459e-05\Dipole=0 .,0.,0.\Quadrupole=-2.710906,-8.9619692,11.6728752,0.,3.2770658,-0.000 0003\PG=C02H [SGH(C12H8O2),X(H4)]\\@ The archive entry for this job was punched. TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 1 hours 12 minutes 53.6 seconds. Elapsed time: 0 days 0 hours 5 minutes 27.8 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:04:38 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" --------------------------------- C12H12O2 1,5-dimethoxynaphthalene --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0861028326,0.0000000366,0.2137634651 O,0,0.126248506,0.0000000188,1.6322221525 C,0,1.3439070645,0.0000000006,2.2461455565 C,0,2.5483079093,-0.0000000018,1.5797760766 C,0,3.7561268446,-0.0000000213,2.3091663376 C,0,3.7592223108,-0.0000000382,3.6785190681 C,0,2.5324026972,-0.0000000361,4.3865643335 C,0,1.2993267018,-0.0000000166,3.6746856665 C,0,0.0725070882,-0.0000000146,4.3827309319 C,0,0.0756025544,-0.0000000315,5.7520836624 C,0,1.2834214897,-0.000000051,6.4814739234 C,0,2.4878223345,-0.0000000533,5.8151044435 O,0,3.7054808931,-0.0000000715,6.4290278475 C,0,3.7456265665,-0.0000000893,7.8474865349 H,0,4.7999229343,-0.0000001019,8.1164303344 H,0,3.2656007802,0.8930973541,8.2590046194 H,0,3.2656007646,-0.8930975345,8.2590045974 H,0,1.2461089282,-0.000000064,7.5614918749 H,0,-0.8619495248,-0.0000000299,6.2955002457 H,0,-0.8558135484,0.0000000003,3.8300223075 H,0,4.6875429474,-0.0000000531,4.2312276925 H,0,4.6936789239,-0.0000000228,1.7657497543 H,0,2.5856204708,0.0000000112,0.4997581251 H,0,-0.9681935353,0.0000000491,-0.0551803344 H,0,0.5661286344,0.8930974818,-0.1977545974 H,0,0.5661286188,-0.8930974069,-0.1977546194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 calculate D2E/DX2 analytically ! ! R2 R(1,24) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3637 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3765 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4292 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.411 calculate D2E/DX2 analytically ! ! R9 R(4,23) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3694 calculate D2E/DX2 analytically ! ! R11 R(5,22) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4165 calculate D2E/DX2 analytically ! ! R13 R(6,21) 1.0804 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4238 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.4292 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4165 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3694 calculate D2E/DX2 analytically ! ! R18 R(9,20) 1.0804 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.411 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3765 calculate D2E/DX2 analytically ! ! R22 R(11,18) 1.0807 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3637 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.419 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0881 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0943 calculate D2E/DX2 analytically ! ! R27 R(14,17) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,24) 105.9317 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 111.3159 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 111.3159 calculate D2E/DX2 analytically ! ! A4 A(24,1,25) 109.3969 calculate D2E/DX2 analytically ! ! A5 A(24,1,26) 109.3969 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 109.4062 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3777 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.2887 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 114.969 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.7423 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.9178 calculate D2E/DX2 analytically ! ! A12 A(3,4,23) 120.9335 calculate D2E/DX2 analytically ! ! A13 A(5,4,23) 119.1487 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.2569 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 118.7755 calculate D2E/DX2 analytically ! ! A16 A(6,5,22) 119.9676 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.8614 calculate D2E/DX2 analytically ! ! A18 A(5,6,21) 120.8985 calculate D2E/DX2 analytically ! ! A19 A(7,6,21) 119.2401 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.0104 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 121.7784 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 118.2112 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 118.2112 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.7784 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.0104 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 119.8614 calculate D2E/DX2 analytically ! ! A27 A(8,9,20) 119.2401 calculate D2E/DX2 analytically ! ! A28 A(10,9,20) 120.8985 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 121.2569 calculate D2E/DX2 analytically ! ! A30 A(9,10,19) 119.9676 calculate D2E/DX2 analytically ! ! A31 A(11,10,19) 118.7755 calculate D2E/DX2 analytically ! ! A32 A(10,11,12) 119.9178 calculate D2E/DX2 analytically ! ! A33 A(10,11,18) 119.1487 calculate D2E/DX2 analytically ! ! A34 A(12,11,18) 120.9335 calculate D2E/DX2 analytically ! ! A35 A(7,12,11) 120.7423 calculate D2E/DX2 analytically ! ! A36 A(7,12,13) 114.969 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 124.2887 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 118.3777 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 105.9317 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 111.3159 calculate D2E/DX2 analytically ! ! A41 A(13,14,17) 111.3159 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 109.3969 calculate D2E/DX2 analytically ! ! A43 A(15,14,17) 109.3969 calculate D2E/DX2 analytically ! ! A44 A(16,14,17) 109.4062 calculate D2E/DX2 analytically ! ! D1 D(24,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(25,1,2,3) -61.1758 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 61.1758 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,23) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,23) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,22) 180.0 calculate D2E/DX2 analytically ! ! D16 D(23,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(23,4,5,22) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,21) 180.0 calculate D2E/DX2 analytically ! ! D20 D(22,5,6,7) -180.0 calculate D2E/DX2 analytically ! ! D21 D(22,5,6,21) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,12) -180.0 calculate D2E/DX2 analytically ! ! D24 D(21,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(21,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,12,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D35 D(3,8,9,20) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,20) -180.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,19) 180.0 calculate D2E/DX2 analytically ! ! D40 D(20,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D41 D(20,9,10,19) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D43 D(9,10,11,18) 180.0 calculate D2E/DX2 analytically ! ! D44 D(19,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D45 D(19,10,11,18) 0.0 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D48 D(18,11,12,7) 180.0 calculate D2E/DX2 analytically ! ! D49 D(18,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D50 D(7,12,13,14) -180.0 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,16) -61.1758 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,17) 61.1758 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 0.086103 0.000000 0.213763 2 8 0 0.126249 0.000000 1.632222 3 6 0 1.343907 0.000000 2.246146 4 6 0 2.548308 -0.000000 1.579776 5 6 0 3.756127 -0.000000 2.309166 6 6 0 3.759222 -0.000000 3.678519 7 6 0 2.532403 -0.000000 4.386564 8 6 0 1.299327 -0.000000 3.674686 9 6 0 0.072507 -0.000000 4.382731 10 6 0 0.075603 -0.000000 5.752084 11 6 0 1.283421 -0.000000 6.481474 12 6 0 2.487822 -0.000000 5.815104 13 8 0 3.705481 -0.000000 6.429028 14 6 0 3.745627 -0.000000 7.847487 15 1 0 4.799923 -0.000000 8.116430 16 1 0 3.265601 0.893097 8.259005 17 1 0 3.265601 -0.893098 8.259005 18 1 0 1.246109 -0.000000 7.561492 19 1 0 -0.861950 -0.000000 6.295500 20 1 0 -0.855814 0.000000 3.830022 21 1 0 4.687543 -0.000000 4.231228 22 1 0 4.693679 -0.000000 1.765750 23 1 0 2.585620 0.000000 0.499758 24 1 0 -0.968194 0.000000 -0.055180 25 1 0 0.566129 0.893097 -0.197755 26 1 0 0.566129 -0.893097 -0.197755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419027 0.000000 3 C 2.390115 1.363669 0.000000 4 C 2.815749 2.422627 1.376455 0.000000 5 C 4.226084 3.692461 2.413043 1.410970 0.000000 6 C 5.049390 4.169632 2.808103 2.423022 1.369356 7 C 4.837008 3.657319 2.448247 2.806833 2.411034 8 C 3.667410 2.355370 1.429236 2.438975 2.810785 9 C 4.168990 2.751034 2.486253 3.739806 4.227141 10 C 5.538330 4.120173 3.728297 4.849992 5.039835 11 C 6.381047 4.985408 4.235760 5.062270 4.849992 12 C 6.094528 4.803492 3.747801 4.235760 3.728297 13 O 7.192316 5.985002 4.803492 4.985408 4.120173 14 C 8.465568 7.192316 6.094528 6.381047 5.538330 15 H 9.201752 7.993009 6.812069 6.913582 5.900324 16 H 8.696708 7.386975 6.375343 6.776742 6.036457 17 H 8.696708 7.386975 6.375343 6.776742 6.036457 18 H 7.438732 6.034097 5.316246 6.121817 5.821264 19 H 6.155187 4.766833 4.611190 5.819614 6.100614 20 H 3.736915 2.407233 2.710615 4.080643 4.856233 21 H 6.108459 5.249784 3.888503 3.406835 2.135850 22 H 4.861936 4.569382 3.384044 2.153417 1.083654 23 H 2.515826 2.707579 2.142830 1.080662 2.155004 24 H 1.088059 2.011251 3.262194 3.877998 5.282929 25 H 1.094255 2.083250 2.715734 2.808251 4.154319 26 H 1.094255 2.083250 2.715734 2.808251 4.154319 6 7 8 9 10 6 C 0.000000 7 C 1.416480 0.000000 8 C 2.459899 1.423814 0.000000 9 C 3.753370 2.459899 1.416480 0.000000 10 C 4.227141 2.810785 2.411034 1.369356 0.000000 11 C 3.739806 2.438975 2.806833 2.423022 1.410970 12 C 2.486253 1.429236 2.448247 2.808103 2.413043 13 O 2.751034 2.355370 3.657319 4.169632 3.692461 14 C 4.168990 3.667410 4.837008 5.049390 4.226084 15 H 4.558302 4.365037 5.655375 6.024033 5.282929 16 H 4.692775 4.041163 5.067528 5.100879 4.154319 17 H 4.692775 4.041163 5.067528 5.100879 4.154319 18 H 4.625280 3.425597 3.887171 3.388490 2.155004 19 H 5.310727 3.894312 3.397026 2.128825 1.083654 20 H 4.617522 3.433620 2.160731 1.080401 2.135850 21 H 1.080401 2.160731 3.433620 4.617522 4.856233 22 H 2.128825 3.397026 3.894312 5.310727 6.100614 23 H 3.388490 3.887171 3.425597 4.625280 5.821264 24 H 6.024033 5.655375 4.365037 4.558302 5.900324 25 H 5.100879 5.067528 4.041163 4.692775 6.036457 26 H 5.100879 5.067528 4.041163 4.692775 6.036457 11 12 13 14 15 11 C 0.000000 12 C 1.376455 0.000000 13 O 2.422627 1.363669 0.000000 14 C 2.815749 2.390115 1.419027 0.000000 15 H 3.877998 3.262194 2.011251 1.088059 0.000000 16 H 2.808251 2.715734 2.083250 1.094255 1.781038 17 H 2.808251 2.715734 2.083250 1.094255 1.781038 18 H 1.080662 2.142830 2.707579 2.515826 3.596881 19 H 2.153417 3.384044 4.569382 4.861936 5.947486 20 H 3.406835 3.888503 5.249784 6.108459 7.096524 21 H 4.080643 2.710615 2.407233 3.736915 3.886828 22 H 5.819614 4.611190 4.766833 6.155187 6.351569 23 H 6.121817 5.316246 6.034097 7.438732 7.932013 24 H 6.913582 6.812069 7.993009 9.201752 10.002319 25 H 6.776742 6.375343 7.386975 8.696708 9.372743 26 H 6.776742 6.375343 7.386975 8.696708 9.372743 16 17 18 19 20 16 H 0.000000 17 H 1.786195 0.000000 18 H 2.315706 2.315706 0.000000 19 H 4.657214 4.657214 2.458993 0.000000 20 H 6.115518 6.115518 4.282749 2.465486 0.000000 21 H 4.363775 4.363775 4.788959 5.920987 5.557856 22 H 6.708158 6.708158 6.743617 7.168239 5.920987 23 H 7.840019 7.840019 7.187654 6.743617 4.788959 24 H 9.372743 9.372743 7.932013 6.351569 3.886828 25 H 8.877158 9.055077 7.840019 6.708158 4.363775 26 H 9.055077 8.877158 7.840019 6.708158 4.363775 21 22 23 24 25 21 H 0.000000 22 H 2.465486 0.000000 23 H 4.282749 2.458993 0.000000 24 H 7.096524 5.947486 3.596881 0.000000 25 H 6.115518 4.657214 2.315706 1.781038 0.000000 26 H 6.115518 4.657214 2.315706 1.781038 1.786195 26 26 H 0.000000 Stoichiometry C12H12O2 Framework group C2H[SGH(C12H8O2),X(H4)] Deg. of freedom 24 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464076 4.207267 -0.000000 2 8 0 0.895434 2.855391 -0.000000 3 6 0 -0.050573 1.873218 -0.000000 4 6 0 -1.407605 2.103638 -0.000000 5 6 0 -2.306129 1.015754 -0.000000 6 6 0 -1.856051 -0.277524 -0.000000 7 6 0 -0.464076 -0.539857 0.000000 8 6 0 0.464076 0.539857 -0.000000 9 6 0 1.856051 0.277524 -0.000000 10 6 0 2.306129 -1.015754 -0.000000 11 6 0 1.407605 -2.103638 -0.000000 12 6 0 0.050573 -1.873218 0.000000 13 8 0 -0.895434 -2.855391 0.000000 14 6 0 -0.464076 -4.207267 0.000000 15 1 0 -1.370042 -4.809842 0.000000 16 1 0 0.125058 -4.436817 -0.893097 17 1 0 0.125058 -4.436817 0.893097 18 1 0 1.800100 -3.110504 0.000000 19 1 0 3.370662 -1.218420 0.000000 20 1 0 2.549262 1.106213 0.000000 21 1 0 -2.549262 -1.106213 0.000000 22 1 0 -3.370662 1.218420 0.000000 23 1 0 -1.800100 3.110504 0.000000 24 1 0 1.370042 4.809842 -0.000000 25 1 0 -0.125058 4.436817 -0.893097 26 1 0 -0.125058 4.436817 0.893097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4724958 0.4749192 0.3607483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 173 symmetry adapted cartesian basis functions of AG symmetry. There are 66 symmetry adapted cartesian basis functions of BG symmetry. There are 66 symmetry adapted cartesian basis functions of AU symmetry. There are 173 symmetry adapted cartesian basis functions of BU symmetry. There are 159 symmetry adapted basis functions of AG symmetry. There are 66 symmetry adapted basis functions of BG symmetry. There are 66 symmetry adapted basis functions of AU symmetry. There are 159 symmetry adapted basis functions of BU symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 852.3761594687 Hartrees. NAtoms= 26 NActive= 26 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 2.52D-06 NBF= 159 66 66 159 NBsUse= 446 1.00D-06 EigRej= 9.95D-07 NBFU= 157 66 66 157 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261993/Gau-983950.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=6474448821. 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) = -615.118627188 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 446 NBasis= 450 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 446 NOA= 50 NOB= 50 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.13464867D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=6474460662. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 5.08D-14 2.56D-09 XBig12= 2.65D+02 9.86D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.08D-14 2.56D-09 XBig12= 9.31D+01 2.24D+00. 39 vectors produced by pass 2 Test12= 5.08D-14 2.56D-09 XBig12= 4.58D+00 2.59D-01. 39 vectors produced by pass 3 Test12= 5.08D-14 2.56D-09 XBig12= 6.02D-02 3.48D-02. 39 vectors produced by pass 4 Test12= 5.08D-14 2.56D-09 XBig12= 8.71D-04 5.57D-03. 39 vectors produced by pass 5 Test12= 5.08D-14 2.56D-09 XBig12= 3.68D-06 2.29D-04. 33 vectors produced by pass 6 Test12= 5.08D-14 2.56D-09 XBig12= 9.80D-09 1.69D-05. 11 vectors produced by pass 7 Test12= 5.08D-14 2.56D-09 XBig12= 2.50D-11 7.60D-07. 3 vectors produced by pass 8 Test12= 5.08D-14 2.56D-09 XBig12= 6.66D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 39 vectors. Isotropic polarizability for W= 0.000000 157.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) Virtual (BG) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BG) (BG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.15821 -19.15821 -10.23428 -10.23428 -10.22672 Alpha occ. eigenvalues -- -10.22672 -10.18059 -10.18013 -10.17117 -10.17116 Alpha occ. eigenvalues -- -10.16874 -10.16874 -10.16228 -10.16228 -1.07321 Alpha occ. eigenvalues -- -1.07283 -0.87231 -0.82204 -0.77978 -0.75110 Alpha occ. eigenvalues -- -0.73423 -0.70315 -0.69649 -0.62340 -0.61790 Alpha occ. eigenvalues -- -0.58167 -0.54293 -0.53087 -0.50673 -0.48988 Alpha occ. eigenvalues -- -0.48927 -0.47654 -0.47450 -0.45265 -0.45096 Alpha occ. eigenvalues -- -0.42339 -0.41528 -0.40698 -0.40048 -0.38377 Alpha occ. eigenvalues -- -0.37407 -0.36420 -0.34920 -0.34451 -0.32354 Alpha occ. eigenvalues -- -0.32139 -0.31912 -0.24867 -0.24553 -0.20033 Alpha virt. eigenvalues -- -0.03421 -0.01833 0.00172 0.00443 0.01620 Alpha virt. eigenvalues -- 0.02441 0.02635 0.03352 0.03984 0.04533 Alpha virt. eigenvalues -- 0.04585 0.04945 0.04971 0.06530 0.06868 Alpha virt. eigenvalues -- 0.07356 0.07857 0.08159 0.08718 0.09801 Alpha virt. eigenvalues -- 0.10012 0.10543 0.10558 0.11735 0.12601 Alpha virt. eigenvalues -- 0.12726 0.13358 0.13661 0.14288 0.15047 Alpha virt. eigenvalues -- 0.15254 0.15667 0.16421 0.16951 0.17008 Alpha virt. eigenvalues -- 0.17195 0.18678 0.18770 0.18808 0.19551 Alpha virt. eigenvalues -- 0.19615 0.19973 0.20671 0.21180 0.21451 Alpha virt. eigenvalues -- 0.21874 0.21926 0.22237 0.22546 0.23265 Alpha virt. eigenvalues -- 0.23514 0.23742 0.23798 0.24816 0.24846 Alpha virt. eigenvalues -- 0.25611 0.26258 0.26863 0.27893 0.28580 Alpha virt. eigenvalues -- 0.29252 0.29519 0.29578 0.29809 0.29913 Alpha virt. eigenvalues -- 0.30349 0.30694 0.31665 0.31930 0.32644 Alpha virt. eigenvalues -- 0.33497 0.35659 0.36416 0.36566 0.37838 Alpha virt. eigenvalues -- 0.38557 0.41244 0.42484 0.42853 0.42890 Alpha virt. eigenvalues -- 0.43766 0.45348 0.46935 0.47625 0.48172 Alpha virt. eigenvalues -- 0.49541 0.50909 0.51340 0.51867 0.52156 Alpha virt. eigenvalues -- 0.52423 0.53363 0.54370 0.54576 0.54914 Alpha virt. eigenvalues -- 0.55622 0.56039 0.57157 0.57182 0.57932 Alpha virt. eigenvalues -- 0.58431 0.60697 0.60775 0.60804 0.61192 Alpha virt. eigenvalues -- 0.61986 0.63001 0.63294 0.64264 0.65202 Alpha virt. eigenvalues -- 0.65322 0.65981 0.67258 0.68046 0.68178 Alpha virt. eigenvalues -- 0.68676 0.69465 0.69713 0.69970 0.71374 Alpha virt. eigenvalues -- 0.72113 0.72965 0.73843 0.73942 0.74870 Alpha virt. eigenvalues -- 0.75071 0.76761 0.78445 0.78827 0.79681 Alpha virt. eigenvalues -- 0.80439 0.80934 0.81954 0.81985 0.82567 Alpha virt. eigenvalues -- 0.82665 0.84149 0.84655 0.86295 0.86918 Alpha virt. eigenvalues -- 0.87648 0.88704 0.89377 0.90801 0.91800 Alpha virt. eigenvalues -- 0.92390 0.92640 0.92741 0.96764 0.97892 Alpha virt. eigenvalues -- 0.98650 0.99993 1.03075 1.03993 1.05969 Alpha virt. eigenvalues -- 1.06111 1.07318 1.08512 1.09513 1.10657 Alpha virt. eigenvalues -- 1.11572 1.11891 1.15954 1.16608 1.17369 Alpha virt. eigenvalues -- 1.18585 1.19849 1.19868 1.19987 1.21303 Alpha virt. eigenvalues -- 1.22132 1.23459 1.24091 1.26726 1.26803 Alpha virt. eigenvalues -- 1.28301 1.28911 1.29888 1.32869 1.33400 Alpha virt. eigenvalues -- 1.34126 1.36021 1.36560 1.37871 1.38160 Alpha virt. eigenvalues -- 1.38464 1.39137 1.42658 1.42674 1.43579 Alpha virt. eigenvalues -- 1.44422 1.45190 1.48397 1.51071 1.51767 Alpha virt. eigenvalues -- 1.53021 1.54288 1.54686 1.56175 1.56384 Alpha virt. eigenvalues -- 1.57313 1.60484 1.63141 1.63852 1.67163 Alpha virt. eigenvalues -- 1.68757 1.70083 1.70679 1.70936 1.74254 Alpha virt. eigenvalues -- 1.76539 1.80142 1.81440 1.82811 1.85497 Alpha virt. eigenvalues -- 1.85790 1.86595 1.87644 1.90534 1.91137 Alpha virt. eigenvalues -- 1.91407 1.96120 1.96287 1.98332 2.01307 Alpha virt. eigenvalues -- 2.06385 2.09877 2.15136 2.15863 2.16093 Alpha virt. eigenvalues -- 2.17368 2.18373 2.21945 2.22697 2.23217 Alpha virt. eigenvalues -- 2.23761 2.25480 2.27336 2.31679 2.33159 Alpha virt. eigenvalues -- 2.33347 2.36356 2.37340 2.39236 2.39383 Alpha virt. eigenvalues -- 2.39539 2.52015 2.53095 2.55964 2.58919 Alpha virt. eigenvalues -- 2.62664 2.63678 2.64958 2.66213 2.66751 Alpha virt. eigenvalues -- 2.67025 2.67690 2.67744 2.70741 2.72513 Alpha virt. eigenvalues -- 2.74358 2.76878 2.78425 2.80068 2.80405 Alpha virt. eigenvalues -- 2.80935 2.83793 2.83899 2.84716 2.86664 Alpha virt. eigenvalues -- 2.87779 2.88343 2.90730 2.97422 3.01621 Alpha virt. eigenvalues -- 3.01642 3.06692 3.09331 3.09466 3.09847 Alpha virt. eigenvalues -- 3.12201 3.12230 3.13382 3.14707 3.14767 Alpha virt. eigenvalues -- 3.17551 3.20139 3.21512 3.22299 3.23724 Alpha virt. eigenvalues -- 3.24063 3.24630 3.26045 3.29741 3.30349 Alpha virt. eigenvalues -- 3.30973 3.31739 3.32823 3.34276 3.36043 Alpha virt. eigenvalues -- 3.36347 3.39064 3.40859 3.41435 3.41664 Alpha virt. eigenvalues -- 3.45364 3.46683 3.46959 3.51204 3.51905 Alpha virt. eigenvalues -- 3.52583 3.53627 3.53662 3.55854 3.59084 Alpha virt. eigenvalues -- 3.59734 3.59965 3.61704 3.62066 3.62765 Alpha virt. eigenvalues -- 3.62948 3.63911 3.66878 3.67768 3.68517 Alpha virt. eigenvalues -- 3.68745 3.72393 3.73185 3.75152 3.78564 Alpha virt. eigenvalues -- 3.79191 3.81665 3.81956 3.84691 3.85855 Alpha virt. eigenvalues -- 3.86207 3.87725 3.88076 3.91786 3.95312 Alpha virt. eigenvalues -- 3.96092 3.96660 3.98018 4.01004 4.01411 Alpha virt. eigenvalues -- 4.03802 4.07448 4.14490 4.14959 4.16774 Alpha virt. eigenvalues -- 4.16855 4.17762 4.23865 4.26252 4.26602 Alpha virt. eigenvalues -- 4.34177 4.36243 4.47685 4.62566 4.63521 Alpha virt. eigenvalues -- 4.66910 4.75594 4.83692 5.03592 5.04764 Alpha virt. eigenvalues -- 5.10064 5.27044 5.31483 5.53065 5.54311 Alpha virt. eigenvalues -- 5.89449 5.94727 6.98801 6.99107 7.03785 Alpha virt. eigenvalues -- 7.04423 7.09317 7.10196 7.47342 7.48068 Alpha virt. eigenvalues -- 7.53376 7.54172 23.68825 23.92637 23.95219 Alpha virt. eigenvalues -- 24.00536 24.01879 24.02482 24.08310 24.12693 Alpha virt. eigenvalues -- 24.13083 24.30166 24.30279 24.34352 50.07415 Alpha virt. eigenvalues -- 50.07678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821861 0.225476 -0.055194 -0.140301 0.004972 0.003199 2 O 0.225476 8.545327 0.110587 -0.006305 0.023821 0.014600 3 C -0.055194 0.110587 6.679758 -0.772493 -0.577799 -0.046925 4 C -0.140301 -0.006305 -0.772493 7.729635 0.553009 -0.044874 5 C 0.004972 0.023821 -0.577799 0.553009 5.947008 0.307330 6 C 0.003199 0.014600 -0.046925 -0.044874 0.307330 6.076750 7 C 0.015650 -0.106267 -0.145262 -0.383470 -0.526386 0.190207 8 C 0.042512 -0.198690 0.466652 -0.434643 -0.238184 -0.132462 9 C -0.014181 -0.043521 -0.180031 -0.334888 -0.008217 0.099155 10 C -0.000643 0.053001 0.210851 0.142556 -0.004977 -0.008217 11 C 0.001994 -0.002424 -0.261299 -0.311891 0.142556 -0.334888 12 C 0.001273 0.009938 0.141785 -0.261299 0.210851 -0.180031 13 O 0.000059 0.000057 0.009938 -0.002424 0.053001 -0.043521 14 C 0.000054 0.000059 0.001273 0.001994 -0.000643 -0.014181 15 H -0.000001 0.000000 -0.000029 0.000148 0.001465 0.010372 16 H 0.000002 -0.000001 0.000352 0.000002 -0.001411 -0.010539 17 H 0.000002 -0.000001 0.000352 0.000002 -0.001411 -0.010539 18 H -0.000007 0.000005 -0.004892 -0.000843 0.002428 0.002845 19 H -0.000037 -0.000003 0.001547 0.000084 0.000283 0.000258 20 H 0.000339 0.004762 -0.029707 0.000319 -0.000706 -0.002822 21 H 0.000139 0.000150 0.012071 0.025352 -0.043530 0.409156 22 H 0.000320 -0.000441 -0.004432 -0.058767 0.405929 -0.023981 23 H -0.003703 -0.010613 -0.150194 0.515065 -0.000073 0.004174 24 H 0.404238 -0.057691 0.039807 -0.026399 -0.004197 0.000307 25 H 0.417788 -0.034433 -0.071253 0.040475 0.019797 0.000052 26 H 0.417788 -0.034433 -0.071253 0.040475 0.019797 0.000052 7 8 9 10 11 12 1 C 0.015650 0.042512 -0.014181 -0.000643 0.001994 0.001273 2 O -0.106267 -0.198690 -0.043521 0.053001 -0.002424 0.009938 3 C -0.145262 0.466652 -0.180031 0.210851 -0.261299 0.141785 4 C -0.383470 -0.434643 -0.334888 0.142556 -0.311891 -0.261299 5 C -0.526386 -0.238184 -0.008217 -0.004977 0.142556 0.210851 6 C 0.190207 -0.132462 0.099155 -0.008217 -0.334888 -0.180031 7 C 6.331375 1.040979 -0.132462 -0.238184 -0.434643 0.466652 8 C 1.040979 6.331375 0.190207 -0.526386 -0.383470 -0.145262 9 C -0.132462 0.190207 6.076750 0.307330 -0.044874 -0.046925 10 C -0.238184 -0.526386 0.307330 5.947008 0.553009 -0.577799 11 C -0.434643 -0.383470 -0.044874 0.553009 7.729635 -0.772493 12 C 0.466652 -0.145262 -0.046925 -0.577799 -0.772493 6.679758 13 O -0.198690 -0.106267 0.014600 0.023821 -0.006305 0.110587 14 C 0.042512 0.015650 0.003199 0.004972 -0.140301 -0.055194 15 H -0.003624 0.001139 0.000307 -0.004197 -0.026399 0.039807 16 H 0.010465 0.003049 0.000052 0.019797 0.040475 -0.071253 17 H 0.010465 0.003049 0.000052 0.019797 0.040475 -0.071253 18 H -0.017524 -0.001396 0.004174 -0.000073 0.515065 -0.150194 19 H 0.003042 0.012447 -0.023981 0.405929 -0.058767 -0.004432 20 H 0.012189 -0.040886 0.409156 -0.043530 0.025352 0.012071 21 H -0.040886 0.012189 -0.002822 -0.000706 0.000319 -0.029707 22 H 0.012447 0.003042 0.000258 0.000283 0.000084 0.001547 23 H -0.001396 -0.017524 0.002845 0.002428 -0.000843 -0.004892 24 H 0.001139 -0.003624 0.010372 0.001465 0.000148 -0.000029 25 H 0.003049 0.010465 -0.010539 -0.001411 0.000002 0.000352 26 H 0.003049 0.010465 -0.010539 -0.001411 0.000002 0.000352 13 14 15 16 17 18 1 C 0.000059 0.000054 -0.000001 0.000002 0.000002 -0.000007 2 O 0.000057 0.000059 0.000000 -0.000001 -0.000001 0.000005 3 C 0.009938 0.001273 -0.000029 0.000352 0.000352 -0.004892 4 C -0.002424 0.001994 0.000148 0.000002 0.000002 -0.000843 5 C 0.053001 -0.000643 0.001465 -0.001411 -0.001411 0.002428 6 C -0.043521 -0.014181 0.010372 -0.010539 -0.010539 0.002845 7 C -0.198690 0.042512 -0.003624 0.010465 0.010465 -0.017524 8 C -0.106267 0.015650 0.001139 0.003049 0.003049 -0.001396 9 C 0.014600 0.003199 0.000307 0.000052 0.000052 0.004174 10 C 0.023821 0.004972 -0.004197 0.019797 0.019797 -0.000073 11 C -0.006305 -0.140301 -0.026399 0.040475 0.040475 0.515065 12 C 0.110587 -0.055194 0.039807 -0.071253 -0.071253 -0.150194 13 O 8.545327 0.225476 -0.057691 -0.034433 -0.034433 -0.010613 14 C 0.225476 4.821861 0.404238 0.417788 0.417788 -0.003703 15 H -0.057691 0.404238 0.553302 -0.028790 -0.028790 0.000331 16 H -0.034433 0.417788 -0.028790 0.572037 -0.051259 -0.001418 17 H -0.034433 0.417788 -0.028790 -0.051259 0.572037 -0.001418 18 H -0.010613 -0.003703 0.000331 -0.001418 -0.001418 0.586666 19 H -0.000441 0.000320 -0.000001 0.000030 0.000030 -0.005629 20 H 0.000150 0.000139 -0.000000 0.000001 0.000001 -0.000416 21 H 0.004762 0.000339 0.000138 -0.000036 -0.000036 -0.000007 22 H -0.000003 -0.000037 -0.000000 0.000000 0.000000 -0.000001 23 H 0.000005 -0.000007 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000001 0.000002 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000037 0.000339 0.000139 0.000320 -0.003703 0.404238 2 O -0.000003 0.004762 0.000150 -0.000441 -0.010613 -0.057691 3 C 0.001547 -0.029707 0.012071 -0.004432 -0.150194 0.039807 4 C 0.000084 0.000319 0.025352 -0.058767 0.515065 -0.026399 5 C 0.000283 -0.000706 -0.043530 0.405929 -0.000073 -0.004197 6 C 0.000258 -0.002822 0.409156 -0.023981 0.004174 0.000307 7 C 0.003042 0.012189 -0.040886 0.012447 -0.001396 0.001139 8 C 0.012447 -0.040886 0.012189 0.003042 -0.017524 -0.003624 9 C -0.023981 0.409156 -0.002822 0.000258 0.002845 0.010372 10 C 0.405929 -0.043530 -0.000706 0.000283 0.002428 0.001465 11 C -0.058767 0.025352 0.000319 0.000084 -0.000843 0.000148 12 C -0.004432 0.012071 -0.029707 0.001547 -0.004892 -0.000029 13 O -0.000441 0.000150 0.004762 -0.000003 0.000005 0.000000 14 C 0.000320 0.000139 0.000339 -0.000037 -0.000007 -0.000001 15 H -0.000001 -0.000000 0.000138 -0.000000 -0.000000 0.000000 16 H 0.000030 0.000001 -0.000036 0.000000 0.000000 -0.000000 17 H 0.000030 0.000001 -0.000036 0.000000 0.000000 -0.000000 18 H -0.005629 -0.000416 -0.000007 -0.000001 0.000000 -0.000000 19 H 0.596444 -0.006420 -0.000001 0.000000 -0.000001 -0.000000 20 H -0.006420 0.558395 0.000022 -0.000001 -0.000007 0.000138 21 H -0.000001 0.000022 0.558395 -0.006420 -0.000416 -0.000000 22 H 0.000000 -0.000001 -0.006420 0.596444 -0.005629 -0.000001 23 H -0.000001 -0.000007 -0.000416 -0.005629 0.586666 0.000331 24 H -0.000000 0.000138 -0.000000 -0.000001 0.000331 0.553302 25 H 0.000000 -0.000036 0.000001 0.000030 -0.001418 -0.028790 26 H 0.000000 -0.000036 0.000001 0.000030 -0.001418 -0.028790 25 26 1 C 0.417788 0.417788 2 O -0.034433 -0.034433 3 C -0.071253 -0.071253 4 C 0.040475 0.040475 5 C 0.019797 0.019797 6 C 0.000052 0.000052 7 C 0.003049 0.003049 8 C 0.010465 0.010465 9 C -0.010539 -0.010539 10 C -0.001411 -0.001411 11 C 0.000002 0.000002 12 C 0.000352 0.000352 13 O -0.000001 -0.000001 14 C 0.000002 0.000002 15 H -0.000000 -0.000000 16 H -0.000000 -0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H -0.000036 -0.000036 21 H 0.000001 0.000001 22 H 0.000030 0.000030 23 H -0.001418 -0.001418 24 H -0.028790 -0.028790 25 H 0.572037 -0.051259 26 H -0.051259 0.572037 Mulliken charges: 1 1 C -0.143601 2 O -0.492959 3 C 0.695789 4 C -0.270521 5 C -0.284712 6 C -0.265478 7 C 0.085575 8 C 0.085575 9 C -0.265478 10 C -0.284712 11 C -0.270521 12 C 0.695789 13 O -0.492959 14 C -0.143601 15 H 0.138274 16 H 0.135091 17 H 0.135091 18 H 0.086620 19 H 0.079301 20 H 0.101532 21 H 0.101532 22 H 0.079301 23 H 0.086620 24 H 0.138274 25 H 0.135091 26 H 0.135091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264854 2 O -0.492959 3 C 0.695789 4 C -0.183902 5 C -0.205411 6 C -0.163947 7 C 0.085575 8 C 0.085575 9 C -0.163947 10 C -0.205411 11 C -0.183902 12 C 0.695789 13 O -0.492959 14 C 0.264854 APT charges: 1 1 C 0.549911 2 O -0.893479 3 C 0.580266 4 C -0.174417 5 C 0.058041 6 C -0.160086 7 C -0.011259 8 C -0.011259 9 C -0.160086 10 C 0.058041 11 C -0.174417 12 C 0.580266 13 O -0.893479 14 C 0.549911 15 H -0.002054 16 H -0.038327 17 H -0.038327 18 H 0.046009 19 H 0.023447 20 H 0.060275 21 H 0.060275 22 H 0.023447 23 H 0.046009 24 H -0.002054 25 H -0.038327 26 H -0.038327 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.471203 2 O -0.893479 3 C 0.580266 4 C -0.128408 5 C 0.081488 6 C -0.099811 7 C -0.011259 8 C -0.011259 9 C -0.099811 10 C 0.081488 11 C -0.128408 12 C 0.580266 13 O -0.893479 14 C 0.471203 Electronic spatial extent (au): = 3027.9223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.6560 YY= -59.0397 ZZ= -87.4291 XY= -2.5968 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2811 YY= 16.3353 ZZ= -12.0542 XY= -2.5968 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.6678 YYYY= -2400.1251 ZZZZ= -113.9089 XXXY= -2.2117 XXXZ= 0.0000 YYYX= 39.7410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -634.3435 XXZZ= -216.2816 YYZZ= -515.7373 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 7.7404 N-N= 8.523761594687D+02 E-N=-3.138064658451D+03 KE= 6.125847105526D+02 Symmetry AG KE= 2.960528497194D+02 Symmetry BG KE= 1.090110754748D+01 Symmetry AU KE= 1.322370855545D+01 Symmetry BU KE= 2.924070447303D+02 Exact polarizability: 172.861 -9.831 211.734 -0.000 -0.000 87.523 Approx polarizability: 304.185 -17.832 306.790 -0.000 0.000 140.317 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 --- -3.0327 -2.6778 -0.0004 -0.0003 0.0004 4.3009 Low frequencies --- 58.0684 93.6696 116.7735 Diagonal vibrational polarizability: 7.0727582 20.5048390 50.3114041 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU BG AU Frequencies -- 58.0684 93.6694 116.7735 Red. masses -- 3.2367 3.3143 4.0544 Frc consts -- 0.0064 0.0171 0.0326 IR Inten -- 3.6087 0.0000 7.5117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.26 -0.00 0.00 0.19 -0.00 0.00 -0.07 2 8 0.00 0.00 0.03 -0.00 0.00 -0.17 -0.00 0.00 0.25 3 6 0.00 0.00 -0.04 -0.00 0.00 -0.11 -0.00 0.00 0.08 4 6 0.00 0.00 -0.06 0.00 0.00 -0.10 -0.00 0.00 -0.08 5 6 0.00 0.00 -0.10 0.00 -0.00 -0.02 0.00 0.00 -0.17 6 6 -0.00 0.00 -0.10 -0.00 -0.00 0.05 0.00 0.00 -0.06 7 6 -0.00 -0.00 -0.08 0.00 0.00 0.05 0.00 -0.00 0.05 8 6 0.00 0.00 -0.08 0.00 0.00 -0.05 -0.00 0.00 0.05 9 6 0.00 -0.00 -0.10 -0.00 -0.00 -0.05 -0.00 -0.00 -0.06 10 6 -0.00 -0.00 -0.10 0.00 -0.00 0.02 -0.00 -0.00 -0.17 11 6 -0.00 -0.00 -0.06 0.00 0.00 0.10 0.00 -0.00 -0.08 12 6 -0.00 -0.00 -0.04 -0.00 0.00 0.11 0.00 -0.00 0.08 13 8 -0.00 -0.00 0.03 -0.00 0.00 0.17 0.00 -0.00 0.25 14 6 0.00 -0.00 0.26 -0.00 0.00 -0.19 0.00 -0.00 -0.07 15 1 0.00 -0.00 0.37 -0.00 0.00 -0.27 0.00 -0.00 0.05 16 1 -0.00 -0.16 0.30 -0.07 0.23 -0.30 -0.21 0.15 -0.25 17 1 0.00 0.16 0.30 0.07 -0.23 -0.30 0.21 -0.15 -0.25 18 1 -0.00 -0.00 -0.03 -0.00 0.00 0.16 -0.00 -0.00 -0.12 19 1 -0.00 -0.00 -0.12 0.00 -0.00 0.02 -0.00 -0.00 -0.30 20 1 0.00 -0.00 -0.11 -0.00 -0.00 -0.12 -0.00 -0.00 -0.09 21 1 -0.00 0.00 -0.11 -0.00 -0.00 0.12 0.00 0.00 -0.09 22 1 0.00 0.00 -0.12 0.00 -0.00 -0.02 0.00 0.00 -0.30 23 1 0.00 0.00 -0.03 -0.00 0.00 -0.16 0.00 0.00 -0.12 24 1 -0.00 0.00 0.37 -0.00 0.00 0.27 -0.00 0.00 0.05 25 1 0.00 0.16 0.30 -0.07 0.23 0.30 0.21 -0.15 -0.25 26 1 -0.00 -0.16 0.30 0.07 -0.23 0.30 -0.21 0.15 -0.25 4 5 6 BU AU BG Frequencies -- 173.2893 178.5174 201.1556 Red. masses -- 3.7370 3.4291 1.8973 Frc consts -- 0.0661 0.0644 0.0452 IR Inten -- 4.2282 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.00 0.00 0.00 -0.03 0.00 -0.00 -0.00 2 8 0.04 -0.10 -0.00 -0.00 0.00 0.08 0.00 -0.00 0.10 3 6 -0.06 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.03 4 6 -0.04 0.06 0.00 -0.00 -0.00 0.20 -0.00 0.00 -0.09 5 6 -0.06 0.06 -0.00 -0.00 -0.00 0.04 -0.00 0.00 0.02 6 6 -0.11 0.04 -0.00 0.00 -0.00 -0.18 -0.00 0.00 0.13 7 6 -0.11 -0.01 -0.00 0.00 -0.00 -0.16 -0.00 -0.00 0.04 8 6 -0.11 -0.01 0.00 -0.00 0.00 -0.16 -0.00 -0.00 -0.04 9 6 -0.11 0.04 0.00 -0.00 0.00 -0.18 -0.00 0.00 -0.13 10 6 -0.06 0.06 0.00 0.00 0.00 0.04 -0.00 0.00 -0.02 11 6 -0.04 0.06 -0.00 0.00 0.00 0.20 -0.00 0.00 0.09 12 6 -0.06 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.03 13 8 0.04 -0.10 0.00 0.00 -0.00 0.08 0.00 -0.00 -0.10 14 6 0.26 -0.04 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 15 1 0.35 -0.18 0.00 -0.00 0.00 -0.24 0.00 -0.00 -0.34 16 1 0.29 0.06 0.00 0.13 0.12 0.02 0.31 0.03 0.20 17 1 0.29 0.06 -0.00 -0.13 -0.12 0.02 -0.31 -0.03 0.20 18 1 -0.01 0.07 -0.00 0.00 0.00 0.44 -0.00 0.00 0.15 19 1 -0.06 0.09 0.00 0.00 0.00 0.11 -0.00 0.00 -0.04 20 1 -0.14 0.07 0.00 -0.00 0.00 -0.26 -0.00 0.00 -0.24 21 1 -0.14 0.07 -0.00 0.00 -0.00 -0.26 -0.00 0.00 0.24 22 1 -0.06 0.09 -0.00 -0.00 -0.00 0.11 -0.00 0.00 0.04 23 1 -0.01 0.07 0.00 -0.00 -0.00 0.44 -0.00 0.00 -0.15 24 1 0.35 -0.18 -0.00 0.00 -0.00 -0.24 0.00 -0.00 0.34 25 1 0.29 0.06 -0.00 -0.13 -0.12 0.02 0.31 0.03 -0.20 26 1 0.29 0.06 0.00 0.13 0.12 0.02 -0.31 -0.03 -0.20 7 8 9 AU AG BG Frequencies -- 241.5284 255.2512 271.1255 Red. masses -- 1.2643 3.5872 1.5223 Frc consts -- 0.0435 0.1377 0.0659 IR Inten -- 1.1221 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.21 -0.03 0.00 -0.00 -0.00 0.01 2 8 0.00 0.00 0.01 -0.03 -0.09 0.00 -0.00 -0.00 0.08 3 6 0.00 0.00 -0.04 -0.10 -0.02 -0.00 0.00 -0.00 -0.02 4 6 0.00 0.00 0.01 -0.11 -0.07 -0.00 -0.00 -0.00 -0.08 5 6 0.00 0.00 0.07 -0.05 -0.13 0.00 0.00 0.00 -0.02 6 6 -0.00 0.00 0.01 0.02 -0.10 0.00 0.00 0.00 0.08 7 6 -0.00 0.00 -0.07 0.04 -0.02 -0.00 0.00 0.00 0.03 8 6 0.00 -0.00 -0.07 -0.04 0.02 -0.00 0.00 0.00 -0.03 9 6 0.00 -0.00 0.01 -0.02 0.10 0.00 0.00 0.00 -0.08 10 6 -0.00 -0.00 0.07 0.05 0.13 0.00 0.00 0.00 0.02 11 6 -0.00 -0.00 0.01 0.11 0.07 -0.00 -0.00 -0.00 0.08 12 6 -0.00 -0.00 -0.04 0.10 0.02 -0.00 0.00 -0.00 0.02 13 8 -0.00 -0.00 0.01 0.03 0.09 0.00 -0.00 -0.00 -0.08 14 6 0.00 -0.00 -0.01 -0.21 0.03 0.00 -0.00 -0.00 -0.01 15 1 0.00 -0.00 0.39 -0.33 0.20 0.00 -0.00 -0.00 0.40 16 1 -0.33 -0.08 -0.20 -0.26 -0.09 -0.00 -0.30 -0.14 -0.18 17 1 0.33 0.08 -0.20 -0.26 -0.09 0.00 0.30 0.14 -0.18 18 1 -0.00 -0.00 0.03 0.14 0.08 -0.00 0.00 -0.00 0.09 19 1 -0.00 -0.00 0.15 0.06 0.20 0.00 0.00 0.00 0.02 20 1 0.00 -0.00 0.05 -0.07 0.14 0.00 0.00 0.00 -0.16 21 1 -0.00 0.00 0.05 0.07 -0.14 0.00 0.00 0.00 0.16 22 1 0.00 0.00 0.15 -0.06 -0.20 0.00 0.00 0.00 -0.02 23 1 0.00 0.00 0.03 -0.14 -0.08 -0.00 0.00 -0.00 -0.09 24 1 -0.00 0.00 0.39 0.33 -0.20 0.00 -0.00 -0.00 -0.40 25 1 0.33 0.08 -0.20 0.26 0.09 -0.00 -0.30 -0.14 0.18 26 1 -0.33 -0.08 -0.20 0.26 0.09 0.00 0.30 0.14 0.18 10 11 12 AU AG BU Frequencies -- 306.7541 333.9187 356.8409 Red. masses -- 3.0175 4.5858 3.6564 Frc consts -- 0.1673 0.3013 0.2743 IR Inten -- 0.5524 0.0000 1.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.09 0.28 0.00 0.12 0.17 0.00 2 8 -0.00 0.00 0.13 -0.05 0.20 -0.00 -0.09 0.09 -0.00 3 6 -0.00 0.00 -0.11 -0.01 0.12 0.00 -0.04 0.03 0.00 4 6 -0.00 0.00 -0.13 -0.02 0.05 0.00 -0.07 -0.10 -0.00 5 6 0.00 -0.00 0.08 0.03 0.01 -0.00 -0.04 -0.15 0.00 6 6 0.00 -0.00 0.10 0.03 -0.01 -0.00 0.04 -0.10 -0.00 7 6 0.00 -0.00 -0.15 0.02 -0.05 0.00 0.05 0.03 -0.00 8 6 -0.00 0.00 -0.15 -0.02 0.05 0.00 0.05 0.03 0.00 9 6 -0.00 0.00 0.10 -0.03 0.01 -0.00 0.04 -0.10 0.00 10 6 -0.00 0.00 0.08 -0.03 -0.01 -0.00 -0.04 -0.15 -0.00 11 6 0.00 -0.00 -0.13 0.02 -0.05 0.00 -0.07 -0.10 0.00 12 6 0.00 -0.00 -0.11 0.01 -0.12 0.00 -0.04 0.03 -0.00 13 8 0.00 -0.00 0.13 0.05 -0.20 -0.00 -0.09 0.09 0.00 14 6 -0.00 -0.00 0.01 -0.09 -0.28 0.00 0.12 0.17 -0.00 15 1 -0.00 -0.00 -0.30 -0.18 -0.14 0.00 0.24 -0.00 0.00 16 1 0.20 0.14 0.11 -0.13 -0.36 -0.00 0.17 0.29 0.00 17 1 -0.20 -0.14 0.11 -0.13 -0.36 0.00 0.17 0.29 -0.00 18 1 0.00 -0.00 -0.10 0.06 -0.04 -0.00 -0.11 -0.11 0.00 19 1 -0.00 0.00 0.28 -0.03 0.02 -0.00 -0.04 -0.20 -0.00 20 1 -0.00 0.00 0.30 -0.00 -0.01 -0.00 0.12 -0.17 0.00 21 1 0.00 -0.00 0.30 0.00 0.01 -0.00 0.12 -0.17 -0.00 22 1 0.00 -0.00 0.28 0.03 -0.02 -0.00 -0.04 -0.20 0.00 23 1 -0.00 0.00 -0.10 -0.06 0.04 -0.00 -0.11 -0.11 -0.00 24 1 0.00 0.00 -0.30 0.18 0.14 0.00 0.24 -0.00 -0.00 25 1 -0.20 -0.14 0.11 0.13 0.36 -0.00 0.17 0.29 -0.00 26 1 0.20 0.14 0.11 0.13 0.36 0.00 0.17 0.29 0.00 13 14 15 AG BG BU Frequencies -- 477.9949 478.9327 524.8440 Red. masses -- 6.5752 3.2991 6.3836 Frc consts -- 0.8851 0.4459 1.0360 IR Inten -- 0.0000 0.0000 6.6089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.13 0.00 2 8 0.21 0.06 -0.00 -0.00 -0.00 0.00 -0.15 -0.12 0.00 3 6 0.15 0.05 0.00 -0.00 -0.00 0.03 -0.13 -0.03 -0.00 4 6 0.13 -0.14 -0.00 -0.00 0.00 -0.17 -0.14 0.07 0.00 5 6 0.18 -0.21 -0.00 -0.00 0.00 0.18 -0.03 0.04 0.00 6 6 0.08 -0.21 -0.00 0.00 0.00 -0.10 0.25 0.15 -0.00 7 6 0.02 -0.05 0.00 0.00 0.00 -0.18 0.20 0.10 0.00 8 6 -0.02 0.05 0.00 0.00 0.00 0.18 0.20 0.10 -0.00 9 6 -0.08 0.21 -0.00 0.00 0.00 0.10 0.25 0.15 0.00 10 6 -0.18 0.21 -0.00 -0.00 0.00 -0.18 -0.03 0.04 -0.00 11 6 -0.13 0.14 -0.00 -0.00 0.00 0.17 -0.14 0.07 -0.00 12 6 -0.15 -0.05 0.00 -0.00 -0.00 -0.03 -0.13 -0.03 0.00 13 8 -0.21 -0.06 -0.00 -0.00 -0.00 -0.00 -0.15 -0.12 -0.00 14 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.13 -0.00 15 1 0.14 -0.19 -0.00 -0.00 -0.00 0.04 0.10 -0.24 0.00 16 1 0.06 0.12 0.00 -0.03 -0.00 -0.02 0.05 -0.04 -0.00 17 1 0.06 0.12 -0.00 0.03 0.00 -0.02 0.05 -0.04 0.00 18 1 0.04 0.21 -0.00 0.00 0.00 0.38 -0.07 0.09 -0.00 19 1 -0.19 0.16 0.00 -0.00 0.00 -0.50 -0.08 -0.19 -0.00 20 1 -0.10 0.23 0.00 0.00 0.00 0.03 0.36 0.05 0.00 21 1 0.10 -0.23 0.00 0.00 0.00 -0.03 0.36 0.05 -0.00 22 1 0.19 -0.16 0.00 -0.00 0.00 0.50 -0.08 -0.19 0.00 23 1 -0.04 -0.21 -0.00 0.00 0.00 -0.38 -0.07 0.09 0.00 24 1 -0.14 0.19 -0.00 -0.00 -0.00 -0.04 0.10 -0.24 -0.00 25 1 -0.06 -0.12 0.00 -0.03 -0.00 0.02 0.05 -0.04 0.00 26 1 -0.06 -0.12 -0.00 0.03 0.00 0.02 0.05 -0.04 -0.00 16 17 18 BG AG AU Frequencies -- 529.3837 547.2872 604.6258 Red. masses -- 4.5615 6.3486 3.3903 Frc consts -- 0.7532 1.1204 0.7302 IR Inten -- 0.0000 0.0000 2.7307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.02 -0.10 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.09 0.03 -0.05 -0.00 0.00 0.00 -0.03 3 6 -0.00 -0.00 0.32 -0.12 0.14 -0.00 0.00 -0.00 0.02 4 6 -0.00 0.00 -0.01 -0.10 0.25 0.00 0.00 -0.00 0.12 5 6 -0.00 0.00 -0.10 0.18 0.02 -0.00 0.00 -0.00 -0.19 6 6 0.00 0.00 0.15 0.24 0.03 0.00 0.00 0.00 0.19 7 6 0.00 0.00 -0.12 0.16 -0.08 0.00 0.00 0.00 -0.14 8 6 0.00 0.00 0.12 -0.16 0.08 0.00 -0.00 -0.00 -0.14 9 6 0.00 0.00 -0.15 -0.24 -0.03 0.00 -0.00 -0.00 0.19 10 6 -0.00 0.00 0.10 -0.18 -0.02 -0.00 -0.00 0.00 -0.19 11 6 -0.00 0.00 0.01 0.10 -0.25 0.00 -0.00 0.00 0.12 12 6 -0.00 -0.00 -0.32 0.12 -0.14 -0.00 -0.00 0.00 0.02 13 8 -0.00 -0.00 0.09 -0.03 0.05 -0.00 -0.00 -0.00 -0.03 14 6 0.00 -0.00 0.01 0.02 0.10 0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.03 0.08 0.00 0.00 0.00 -0.00 0.03 16 1 -0.00 0.06 -0.01 0.05 0.16 0.00 -0.02 -0.01 -0.01 17 1 0.00 -0.06 -0.01 0.05 0.16 -0.00 0.02 0.01 -0.01 18 1 -0.00 0.00 0.42 0.24 -0.19 0.00 -0.00 0.00 0.27 19 1 -0.00 -0.00 0.33 -0.14 0.22 -0.00 -0.00 0.00 -0.32 20 1 0.00 0.00 -0.22 -0.16 -0.10 -0.00 -0.00 -0.00 0.46 21 1 0.00 0.00 0.22 0.16 0.10 -0.00 0.00 0.00 0.46 22 1 -0.00 -0.00 -0.33 0.14 -0.22 -0.00 0.00 -0.00 -0.32 23 1 -0.00 0.00 -0.42 -0.24 0.19 0.00 0.00 -0.00 0.27 24 1 0.00 -0.00 0.03 -0.08 -0.00 0.00 -0.00 0.00 0.03 25 1 -0.00 0.06 0.01 -0.05 -0.16 0.00 0.02 0.01 -0.01 26 1 0.00 -0.06 0.01 -0.05 -0.16 -0.00 -0.02 -0.01 -0.01 19 20 21 BU AU AG Frequencies -- 611.5551 690.2413 691.8423 Red. masses -- 4.3196 4.0570 5.2020 Frc consts -- 0.9518 1.1388 1.4670 IR Inten -- 20.0013 1.3630 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 2 8 0.20 0.00 -0.00 0.00 0.00 -0.05 0.23 0.05 0.00 3 6 -0.01 0.14 0.00 -0.00 0.00 0.32 -0.04 0.12 -0.00 4 6 -0.12 -0.02 0.00 -0.00 0.00 -0.07 -0.17 0.06 0.00 5 6 -0.11 -0.10 -0.00 -0.00 -0.00 0.04 -0.23 -0.01 -0.00 6 6 -0.00 -0.05 0.00 -0.00 -0.00 -0.05 -0.11 -0.00 0.00 7 6 0.02 0.17 -0.00 -0.00 -0.00 -0.15 -0.01 -0.03 0.00 8 6 0.02 0.17 0.00 0.00 0.00 -0.15 0.01 0.03 0.00 9 6 -0.00 -0.05 -0.00 0.00 0.00 -0.05 0.11 0.00 0.00 10 6 -0.11 -0.10 0.00 0.00 0.00 0.04 0.23 0.01 -0.00 11 6 -0.12 -0.02 -0.00 0.00 -0.00 -0.07 0.17 -0.06 0.00 12 6 -0.01 0.14 -0.00 0.00 -0.00 0.32 0.04 -0.12 -0.00 13 8 0.20 0.00 0.00 -0.00 -0.00 -0.05 -0.23 -0.05 0.00 14 6 0.01 -0.09 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 15 1 -0.16 0.16 0.00 0.00 -0.00 0.00 0.18 -0.28 -0.00 16 1 -0.07 -0.25 -0.01 0.01 -0.03 0.00 0.07 0.18 0.01 17 1 -0.07 -0.25 0.01 -0.01 0.03 0.00 0.07 0.18 -0.01 18 1 -0.28 -0.07 0.00 0.00 -0.00 -0.51 0.27 -0.03 0.00 19 1 -0.13 -0.16 0.00 0.00 0.00 0.17 0.24 0.06 -0.00 20 1 0.16 -0.18 0.00 0.00 0.00 0.27 0.08 0.04 -0.00 21 1 0.16 -0.18 -0.00 -0.00 -0.00 0.27 -0.08 -0.04 -0.00 22 1 -0.13 -0.16 -0.00 -0.00 -0.00 0.17 -0.24 -0.06 -0.00 23 1 -0.28 -0.07 -0.00 -0.00 0.00 -0.51 -0.27 0.03 0.00 24 1 -0.16 0.16 -0.00 -0.00 0.00 0.00 -0.18 0.28 -0.00 25 1 -0.07 -0.25 0.01 -0.01 0.03 0.00 -0.07 -0.18 0.01 26 1 -0.07 -0.25 -0.01 0.01 -0.03 0.00 -0.07 -0.18 -0.01 22 23 24 BG AU BU Frequencies -- 737.4529 781.7710 792.0160 Red. masses -- 1.3354 1.2615 5.6433 Frc consts -- 0.4279 0.4543 2.0857 IR Inten -- 0.0000 118.8594 14.7373 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 -0.04 -0.00 2 8 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.04 -0.02 0.00 3 6 0.00 -0.00 0.01 0.00 0.00 0.02 -0.08 0.12 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.07 0.23 -0.00 5 6 -0.00 0.00 0.09 0.00 -0.00 -0.06 0.30 -0.09 0.00 6 6 -0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.15 -0.00 7 6 -0.00 0.00 0.08 0.00 0.00 0.05 -0.08 -0.02 0.00 8 6 -0.00 0.00 -0.08 -0.00 -0.00 0.05 -0.08 -0.02 -0.00 9 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 0.01 -0.15 0.00 10 6 -0.00 0.00 -0.09 -0.00 0.00 -0.06 0.30 -0.09 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 0.23 0.00 12 6 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.08 0.12 -0.00 13 8 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.04 -0.02 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 15 1 0.00 -0.00 0.02 -0.00 0.00 0.02 0.01 -0.05 -0.00 16 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.04 -0.00 17 1 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.04 0.00 18 1 0.00 -0.00 0.38 -0.00 -0.00 0.41 -0.37 0.11 -0.00 19 1 -0.00 0.00 0.34 -0.00 0.00 0.45 0.28 -0.20 -0.00 20 1 -0.00 0.00 0.47 0.00 -0.00 0.35 -0.12 -0.04 0.00 21 1 -0.00 0.00 -0.47 -0.00 0.00 0.35 -0.12 -0.04 -0.00 22 1 -0.00 0.00 -0.34 0.00 -0.00 0.45 0.28 -0.20 0.00 23 1 0.00 -0.00 -0.38 0.00 0.00 0.41 -0.37 0.11 0.00 24 1 0.00 -0.00 -0.02 0.00 -0.00 0.02 0.01 -0.05 0.00 25 1 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.04 0.00 26 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.04 -0.00 25 26 27 BG AG AU Frequencies -- 837.8932 868.9876 874.7711 Red. masses -- 4.2082 4.4720 1.5390 Frc consts -- 1.7407 1.9897 0.6939 IR Inten -- 0.0000 0.0000 0.7190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 0.08 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.03 0.07 0.00 -0.00 -0.00 0.00 -0.01 3 6 0.00 -0.00 0.21 0.02 -0.09 0.00 -0.00 0.00 0.07 4 6 0.00 -0.00 -0.16 -0.00 -0.13 -0.00 0.00 0.00 -0.11 5 6 -0.00 0.00 0.02 -0.13 -0.00 0.00 0.00 -0.00 0.04 6 6 -0.00 0.00 -0.09 0.25 0.18 0.00 -0.00 -0.00 0.06 7 6 0.00 0.00 0.26 0.08 0.08 -0.00 -0.00 -0.00 -0.04 8 6 0.00 0.00 -0.26 -0.08 -0.08 -0.00 0.00 0.00 -0.04 9 6 -0.00 0.00 0.09 -0.25 -0.18 0.00 0.00 0.00 0.06 10 6 -0.00 0.00 -0.02 0.13 0.00 0.00 -0.00 0.00 0.04 11 6 0.00 -0.00 0.16 0.00 0.13 -0.00 -0.00 -0.00 -0.11 12 6 0.00 -0.00 -0.21 -0.02 0.09 0.00 0.00 -0.00 0.07 13 8 0.00 0.00 0.03 -0.07 -0.00 -0.00 0.00 -0.00 -0.01 14 6 0.00 0.00 0.00 0.01 -0.08 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.03 0.03 -0.11 0.00 -0.00 0.00 0.02 16 1 0.00 0.01 0.00 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.01 0.00 0.02 -0.04 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.48 -0.15 0.07 0.00 0.00 -0.00 0.54 19 1 -0.00 0.00 -0.35 0.17 0.23 -0.00 -0.00 -0.00 -0.19 20 1 0.00 -0.00 0.03 -0.47 -0.00 -0.00 0.00 0.00 -0.38 21 1 0.00 -0.00 -0.03 0.47 0.00 -0.00 -0.00 -0.00 -0.38 22 1 -0.00 0.00 0.35 -0.17 -0.23 -0.00 0.00 0.00 -0.19 23 1 0.00 -0.00 0.48 0.15 -0.07 0.00 -0.00 0.00 0.54 24 1 -0.00 0.00 0.03 -0.03 0.11 0.00 0.00 -0.00 0.02 25 1 0.00 0.01 -0.00 -0.02 0.04 -0.00 0.00 0.00 -0.00 26 1 -0.00 -0.01 -0.00 -0.02 0.04 0.00 -0.00 -0.00 -0.00 28 29 30 BG BU BG Frequencies -- 877.1441 882.0610 970.2230 Red. masses -- 1.4941 5.4989 1.2888 Frc consts -- 0.6773 2.5207 0.7148 IR Inten -- 0.0000 16.6625 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.17 0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 0.01 -0.16 0.01 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.07 0.12 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.08 0.15 -0.13 -0.00 0.00 0.00 -0.03 5 6 0.00 -0.00 -0.02 0.06 -0.01 0.00 -0.00 -0.00 0.09 6 6 -0.00 -0.00 -0.09 -0.11 -0.04 0.00 -0.00 -0.00 -0.07 7 6 -0.00 0.00 0.08 -0.01 0.25 -0.00 0.00 -0.00 -0.01 8 6 -0.00 0.00 -0.08 -0.01 0.25 0.00 0.00 -0.00 0.01 9 6 -0.00 -0.00 0.09 -0.11 -0.04 -0.00 -0.00 -0.00 0.07 10 6 0.00 -0.00 0.02 0.06 -0.01 -0.00 -0.00 -0.00 -0.09 11 6 0.00 -0.00 -0.08 0.15 -0.13 0.00 0.00 0.00 0.03 12 6 0.00 0.00 -0.00 0.07 0.12 0.00 -0.00 0.00 -0.00 13 8 -0.00 -0.00 -0.01 -0.16 0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.02 -0.17 -0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 0.02 0.12 -0.32 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 0.06 -0.05 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 0.06 -0.05 -0.00 -0.00 0.00 0.00 18 1 0.00 -0.00 0.53 0.10 -0.15 -0.00 0.00 0.00 -0.16 19 1 0.00 0.00 -0.19 0.13 0.33 0.00 -0.00 -0.00 0.53 20 1 -0.00 -0.00 -0.40 -0.01 -0.12 0.00 0.00 -0.00 -0.42 21 1 -0.00 -0.00 0.40 -0.01 -0.12 -0.00 0.00 -0.00 0.42 22 1 0.00 0.00 0.19 0.13 0.33 -0.00 -0.00 -0.00 -0.53 23 1 0.00 -0.00 -0.53 0.10 -0.15 0.00 0.00 0.00 0.16 24 1 0.00 -0.00 -0.02 0.12 -0.32 0.00 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.06 -0.05 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 0.00 0.06 -0.05 0.00 -0.00 0.00 -0.00 31 32 33 AU AG BU Frequencies -- 972.7513 1040.0170 1081.1277 Red. masses -- 1.2964 7.7487 3.1903 Frc consts -- 0.7227 4.9381 2.1970 IR Inten -- 1.0624 0.0000 87.4648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.10 0.31 -0.00 0.01 -0.09 0.00 2 8 0.00 -0.00 0.00 0.12 -0.25 0.00 -0.04 0.09 0.00 3 6 -0.00 0.00 0.01 -0.10 -0.20 -0.00 0.05 0.02 -0.00 4 6 0.00 -0.00 0.02 -0.04 0.12 0.00 0.05 0.17 0.00 5 6 -0.00 0.00 -0.08 0.10 -0.01 -0.00 -0.13 -0.02 -0.00 6 6 0.00 0.00 0.07 -0.07 -0.08 -0.00 -0.04 -0.10 0.00 7 6 0.00 -0.00 -0.02 -0.01 0.09 0.00 0.08 -0.07 -0.00 8 6 -0.00 0.00 -0.02 0.01 -0.09 0.00 0.08 -0.07 0.00 9 6 -0.00 -0.00 0.07 0.07 0.08 -0.00 -0.04 -0.10 -0.00 10 6 0.00 -0.00 -0.08 -0.10 0.01 -0.00 -0.13 -0.02 0.00 11 6 -0.00 0.00 0.02 0.04 -0.12 0.00 0.05 0.17 -0.00 12 6 0.00 -0.00 0.01 0.10 0.20 -0.00 0.05 0.02 0.00 13 8 -0.00 0.00 0.00 -0.12 0.25 0.00 -0.04 0.09 -0.00 14 6 0.00 -0.00 -0.00 0.10 -0.31 -0.00 0.01 -0.09 -0.00 15 1 -0.00 0.00 -0.00 0.06 -0.25 0.00 0.03 -0.11 0.00 16 1 0.00 -0.00 0.00 0.07 -0.21 -0.02 0.03 -0.01 0.00 17 1 -0.00 0.00 0.00 0.07 -0.21 0.02 0.03 -0.01 -0.00 18 1 0.00 0.00 -0.15 -0.07 -0.17 -0.00 0.40 0.31 0.00 19 1 0.00 -0.00 0.51 -0.08 0.08 0.00 -0.17 -0.15 -0.00 20 1 -0.00 0.00 -0.45 0.08 0.06 0.00 0.12 -0.26 0.00 21 1 0.00 -0.00 -0.45 -0.08 -0.06 0.00 0.12 -0.26 -0.00 22 1 -0.00 0.00 0.51 0.08 -0.08 0.00 -0.17 -0.15 0.00 23 1 -0.00 -0.00 -0.15 0.07 0.17 -0.00 0.40 0.31 -0.00 24 1 0.00 -0.00 -0.00 -0.06 0.25 0.00 0.03 -0.11 -0.00 25 1 -0.00 0.00 0.00 -0.07 0.21 -0.02 0.03 -0.01 -0.00 26 1 0.00 -0.00 0.00 -0.07 0.21 0.02 0.03 -0.01 0.00 34 35 36 AG BU BG Frequencies -- 1104.7974 1110.4149 1171.3533 Red. masses -- 1.8260 3.6884 1.2742 Frc consts -- 1.3132 2.6796 1.0300 IR Inten -- 0.0000 215.1259 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.09 -0.16 0.00 0.00 -0.00 -0.10 2 8 -0.01 0.03 0.00 -0.03 0.20 -0.00 -0.00 0.00 0.04 3 6 0.03 -0.02 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 4 6 0.06 0.12 0.00 -0.04 -0.07 -0.00 -0.00 -0.00 0.00 5 6 -0.08 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.09 0.00 0.04 0.10 -0.00 0.00 -0.00 -0.00 7 6 0.01 0.03 -0.00 -0.02 -0.11 0.00 -0.00 0.00 0.00 8 6 -0.01 -0.03 -0.00 -0.02 -0.11 -0.00 -0.00 0.00 -0.00 9 6 -0.01 0.09 0.00 0.04 0.10 0.00 0.00 -0.00 0.00 10 6 0.08 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 11 6 -0.06 -0.12 0.00 -0.04 -0.07 0.00 -0.00 -0.00 -0.00 12 6 -0.03 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 13 8 0.01 -0.03 0.00 -0.03 0.20 0.00 -0.00 0.00 -0.04 14 6 0.01 0.03 -0.00 0.09 -0.16 -0.00 0.00 -0.00 0.10 15 1 -0.03 0.08 0.00 -0.05 0.06 -0.00 -0.00 0.00 -0.20 16 1 -0.02 -0.03 -0.01 0.01 -0.17 -0.03 -0.17 0.42 -0.12 17 1 -0.02 -0.03 0.01 0.01 -0.17 0.03 0.17 -0.42 -0.12 18 1 -0.39 -0.26 -0.00 -0.23 -0.15 0.00 0.00 0.00 -0.01 19 1 0.10 0.10 0.00 -0.01 -0.21 -0.00 0.00 0.00 0.00 20 1 -0.30 0.35 -0.00 -0.27 0.36 -0.00 0.00 -0.00 0.00 21 1 0.30 -0.35 -0.00 -0.27 0.36 0.00 0.00 -0.00 -0.00 22 1 -0.10 -0.10 0.00 -0.01 -0.21 0.00 0.00 0.00 -0.00 23 1 0.39 0.26 -0.00 -0.23 -0.15 -0.00 0.00 0.00 0.01 24 1 0.03 -0.08 0.00 -0.05 0.06 0.00 -0.00 0.00 0.20 25 1 0.02 0.03 -0.01 0.01 -0.17 0.03 -0.17 0.42 0.12 26 1 0.02 0.03 0.01 0.01 -0.17 -0.03 0.17 -0.42 0.12 37 38 39 AU AG BU Frequencies -- 1171.3889 1184.3568 1198.5637 Red. masses -- 1.2741 1.2868 1.3345 Frc consts -- 1.0301 1.0635 1.1295 IR Inten -- 2.0690 0.0000 21.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.10 -0.00 -0.03 0.00 0.05 -0.01 0.00 2 8 0.00 -0.00 -0.04 0.01 0.04 0.00 -0.02 0.04 -0.00 3 6 0.00 -0.00 -0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 4 6 -0.00 0.00 -0.00 -0.02 0.03 0.00 -0.04 0.00 -0.00 5 6 -0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.06 0.00 6 6 0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 -0.05 -0.00 7 6 -0.00 0.00 0.00 -0.05 0.02 -0.00 0.01 -0.03 -0.00 8 6 0.00 -0.00 0.00 0.05 -0.02 -0.00 0.01 -0.03 0.00 9 6 -0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.05 0.00 10 6 0.00 -0.00 0.00 -0.02 0.05 0.00 0.00 0.06 -0.00 11 6 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.04 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.02 0.04 0.00 -0.02 -0.04 -0.00 13 8 -0.00 0.00 -0.04 -0.01 -0.04 0.00 -0.02 0.04 0.00 14 6 0.00 0.00 0.10 0.00 0.03 0.00 0.05 -0.01 -0.00 15 1 -0.00 0.00 -0.20 -0.01 0.04 0.00 -0.08 0.19 0.00 16 1 -0.17 0.42 -0.12 -0.02 -0.03 -0.00 -0.04 -0.11 -0.03 17 1 0.17 -0.42 -0.12 -0.02 -0.03 0.00 -0.04 -0.11 0.03 18 1 0.00 -0.00 -0.01 -0.10 -0.08 -0.00 -0.16 -0.05 -0.00 19 1 0.00 0.00 0.00 0.08 0.58 0.00 0.09 0.51 0.00 20 1 -0.00 0.00 -0.01 0.25 -0.24 -0.00 0.23 -0.24 -0.00 21 1 0.00 -0.00 -0.01 -0.25 0.24 -0.00 0.23 -0.24 0.00 22 1 -0.00 -0.00 0.00 -0.08 -0.58 0.00 0.09 0.51 -0.00 23 1 -0.00 0.00 -0.01 0.10 0.08 -0.00 -0.16 -0.05 0.00 24 1 0.00 -0.00 -0.20 0.01 -0.04 0.00 -0.08 0.19 -0.00 25 1 0.17 -0.42 -0.12 0.02 0.03 -0.00 -0.04 -0.11 0.03 26 1 -0.17 0.42 -0.12 0.02 0.03 0.00 -0.04 -0.11 -0.03 40 41 42 AG BU AG Frequencies -- 1202.2981 1208.8646 1221.9525 Red. masses -- 1.7188 1.6055 1.6717 Frc consts -- 1.4639 1.3824 1.4707 IR Inten -- 0.0000 38.4299 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.00 0.08 0.05 -0.00 -0.03 -0.03 -0.00 2 8 0.04 -0.05 0.00 -0.05 -0.04 0.00 0.01 0.04 0.00 3 6 0.04 0.07 0.00 -0.04 0.02 -0.00 0.05 -0.03 0.00 4 6 0.02 -0.01 -0.00 0.04 0.00 0.00 -0.05 0.04 -0.00 5 6 -0.04 -0.00 0.00 0.00 -0.04 -0.00 0.04 -0.00 0.00 6 6 0.01 0.00 0.00 -0.05 0.01 0.00 -0.01 0.02 -0.00 7 6 0.03 -0.06 -0.00 0.07 0.01 0.00 -0.07 0.11 -0.00 8 6 -0.03 0.06 -0.00 0.07 0.01 -0.00 0.07 -0.11 -0.00 9 6 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 -0.02 -0.00 10 6 0.04 0.00 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 11 6 -0.02 0.01 -0.00 0.04 0.00 -0.00 0.05 -0.04 -0.00 12 6 -0.04 -0.07 0.00 -0.04 0.02 0.00 -0.05 0.03 0.00 13 8 -0.04 0.05 0.00 -0.05 -0.04 -0.00 -0.01 -0.04 0.00 14 6 0.11 -0.00 -0.00 0.08 0.05 0.00 0.03 0.03 -0.00 15 1 -0.20 0.47 0.00 -0.17 0.43 -0.00 -0.09 0.21 0.00 16 1 -0.11 -0.27 -0.07 -0.12 -0.26 -0.05 -0.05 -0.10 -0.02 17 1 -0.11 -0.27 0.07 -0.12 -0.26 0.05 -0.05 -0.10 0.02 18 1 0.00 0.02 0.00 0.18 0.05 0.00 0.51 0.13 -0.00 19 1 0.05 0.01 -0.00 -0.00 -0.06 -0.00 -0.04 -0.01 0.00 20 1 0.11 -0.10 0.00 -0.21 0.14 0.00 -0.27 0.21 -0.00 21 1 -0.11 0.10 0.00 -0.21 0.14 -0.00 0.27 -0.21 -0.00 22 1 -0.05 -0.01 -0.00 -0.00 -0.06 0.00 0.04 0.01 0.00 23 1 -0.00 -0.02 0.00 0.18 0.05 -0.00 -0.51 -0.13 -0.00 24 1 0.20 -0.47 0.00 -0.17 0.43 0.00 0.09 -0.21 0.00 25 1 0.11 0.27 -0.07 -0.12 -0.26 0.05 0.05 0.10 -0.02 26 1 0.11 0.27 0.07 -0.12 -0.26 -0.05 0.05 0.10 0.02 43 44 45 BU AG BU Frequencies -- 1236.4717 1274.1209 1290.9473 Red. masses -- 1.9915 3.3708 2.4591 Frc consts -- 1.7939 3.2241 2.4146 IR Inten -- 48.2376 0.0000 259.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.00 0.03 0.10 0.00 -0.02 -0.05 0.00 2 8 0.01 -0.03 0.00 -0.10 -0.14 -0.00 0.07 0.06 -0.00 3 6 0.02 0.06 -0.00 0.15 0.16 -0.00 -0.12 -0.11 0.00 4 6 -0.01 0.02 0.00 0.07 0.04 0.00 -0.07 -0.02 -0.00 5 6 -0.03 -0.01 -0.00 -0.05 -0.03 -0.00 0.06 0.00 0.00 6 6 -0.07 -0.00 0.00 -0.01 0.03 0.00 -0.03 -0.06 -0.00 7 6 0.17 -0.06 -0.00 -0.04 0.02 0.00 0.07 0.09 -0.00 8 6 0.17 -0.06 0.00 0.04 -0.02 0.00 0.07 0.09 0.00 9 6 -0.07 -0.00 -0.00 0.01 -0.03 0.00 -0.03 -0.06 0.00 10 6 -0.03 -0.01 0.00 0.05 0.03 -0.00 0.06 0.00 -0.00 11 6 -0.01 0.02 -0.00 -0.07 -0.04 0.00 -0.07 -0.02 0.00 12 6 0.02 0.06 0.00 -0.15 -0.16 -0.00 -0.12 -0.11 -0.00 13 8 0.01 -0.03 -0.00 0.10 0.14 -0.00 0.07 0.06 0.00 14 6 -0.04 0.01 0.00 -0.03 -0.10 0.00 -0.02 -0.05 -0.00 15 1 0.10 -0.20 -0.00 0.01 -0.13 -0.00 -0.03 -0.03 -0.00 16 1 0.03 0.07 0.03 0.11 0.24 0.02 0.07 0.16 0.01 17 1 0.03 0.07 -0.03 0.11 0.24 -0.02 0.07 0.16 -0.01 18 1 -0.41 -0.13 0.00 0.29 0.09 0.00 0.40 0.16 -0.00 19 1 0.02 0.29 -0.00 0.12 0.36 -0.00 0.09 0.18 0.00 20 1 -0.30 0.18 0.00 -0.10 0.06 -0.00 -0.33 0.19 -0.00 21 1 -0.30 0.18 -0.00 0.10 -0.06 -0.00 -0.33 0.19 0.00 22 1 0.02 0.29 0.00 -0.12 -0.36 -0.00 0.09 0.18 -0.00 23 1 -0.41 -0.13 -0.00 -0.29 -0.09 0.00 0.40 0.16 0.00 24 1 0.10 -0.20 0.00 -0.01 0.13 -0.00 -0.03 -0.03 0.00 25 1 0.03 0.07 -0.03 -0.11 -0.24 0.02 0.07 0.16 -0.01 26 1 0.03 0.07 0.03 -0.11 -0.24 -0.02 0.07 0.16 0.01 46 47 48 BU AG BU Frequencies -- 1368.1656 1395.5588 1437.6625 Red. masses -- 3.5489 9.6736 1.9016 Frc consts -- 3.9141 11.1004 2.3157 IR Inten -- 14.1842 0.0000 246.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.01 -0.03 0.00 -0.01 0.04 0.00 2 8 -0.04 -0.00 -0.00 0.02 0.04 0.00 -0.01 -0.02 -0.00 3 6 0.20 -0.15 0.00 -0.16 0.11 -0.00 0.05 0.09 -0.00 4 6 -0.09 0.04 -0.00 0.20 0.03 0.00 -0.07 -0.03 -0.00 5 6 -0.01 0.12 0.00 -0.01 -0.21 -0.00 -0.04 0.00 0.00 6 6 -0.01 -0.11 -0.00 -0.18 0.12 0.00 0.12 -0.06 -0.00 7 6 0.01 0.11 -0.00 0.32 0.34 0.00 -0.05 -0.03 0.00 8 6 0.01 0.11 0.00 -0.32 -0.34 0.00 -0.05 -0.03 -0.00 9 6 -0.01 -0.11 0.00 0.18 -0.12 0.00 0.12 -0.06 0.00 10 6 -0.01 0.12 -0.00 0.01 0.21 -0.00 -0.04 0.00 -0.00 11 6 -0.09 0.04 0.00 -0.20 -0.03 0.00 -0.07 -0.03 0.00 12 6 0.20 -0.15 -0.00 0.16 -0.11 -0.00 0.05 0.09 0.00 13 8 -0.04 -0.00 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 14 6 0.03 0.02 -0.00 0.01 0.03 0.00 -0.01 0.04 -0.00 15 1 0.00 0.06 0.00 -0.01 0.06 -0.00 0.12 -0.17 0.00 16 1 -0.05 -0.09 -0.03 -0.01 -0.04 0.00 0.02 -0.20 0.07 17 1 -0.05 -0.09 0.03 -0.01 -0.04 -0.00 0.02 -0.20 -0.07 18 1 -0.32 -0.04 -0.00 0.07 0.08 0.00 0.32 0.13 -0.00 19 1 -0.11 -0.36 0.00 -0.04 -0.05 -0.00 0.02 0.31 0.00 20 1 -0.31 0.13 -0.00 0.23 -0.17 -0.00 -0.24 0.24 -0.00 21 1 -0.31 0.13 0.00 -0.23 0.17 -0.00 -0.24 0.24 0.00 22 1 -0.11 -0.36 -0.00 0.04 0.05 -0.00 0.02 0.31 -0.00 23 1 -0.32 -0.04 0.00 -0.07 -0.08 0.00 0.32 0.13 0.00 24 1 0.00 0.06 -0.00 0.01 -0.06 -0.00 0.12 -0.17 -0.00 25 1 -0.05 -0.09 0.03 0.01 0.04 0.00 0.02 -0.20 -0.07 26 1 -0.05 -0.09 -0.03 0.01 0.04 -0.00 0.02 -0.20 0.07 49 50 51 AG AG BU Frequencies -- 1452.7112 1473.1063 1483.3451 Red. masses -- 2.3732 1.2295 1.3370 Frc consts -- 2.9508 1.5720 1.7333 IR Inten -- 0.0000 0.0000 17.5942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.06 -0.00 0.02 -0.06 0.00 2 8 0.02 -0.02 0.00 0.00 0.02 -0.00 -0.01 -0.04 -0.00 3 6 -0.10 0.12 0.00 0.01 -0.00 0.00 0.04 0.04 0.00 4 6 -0.03 -0.08 -0.00 -0.04 0.00 -0.00 0.01 0.01 -0.00 5 6 0.09 0.01 -0.00 0.00 -0.03 0.00 -0.04 -0.02 0.00 6 6 -0.07 0.08 0.00 0.02 -0.01 -0.00 0.06 -0.02 -0.00 7 6 -0.09 0.01 0.00 -0.01 0.04 -0.00 -0.03 -0.00 0.00 8 6 0.09 -0.01 0.00 0.01 -0.04 -0.00 -0.03 -0.00 -0.00 9 6 0.07 -0.08 0.00 -0.02 0.01 -0.00 0.06 -0.02 0.00 10 6 -0.09 -0.01 -0.00 -0.00 0.03 0.00 -0.04 -0.02 -0.00 11 6 0.03 0.08 -0.00 0.04 -0.00 -0.00 0.01 0.01 0.00 12 6 0.10 -0.12 0.00 -0.01 0.00 0.00 0.04 0.04 -0.00 13 8 -0.02 0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.04 0.00 14 6 0.03 -0.00 0.00 0.02 -0.06 -0.00 0.02 -0.06 -0.00 15 1 0.00 0.03 -0.00 -0.23 0.31 0.00 -0.23 0.32 0.00 16 1 -0.09 0.02 -0.08 -0.02 0.35 -0.12 -0.04 0.36 -0.13 17 1 -0.09 0.02 0.08 -0.02 0.35 0.12 -0.04 0.36 0.13 18 1 -0.38 -0.07 0.00 -0.13 -0.07 -0.00 -0.02 0.01 0.00 19 1 -0.06 0.22 -0.00 -0.04 -0.15 0.00 -0.01 0.12 -0.00 20 1 -0.36 0.28 -0.00 0.08 -0.08 0.00 -0.11 0.12 -0.00 21 1 0.36 -0.28 -0.00 -0.08 0.08 0.00 -0.11 0.12 0.00 22 1 0.06 -0.22 -0.00 0.04 0.15 0.00 -0.01 0.12 0.00 23 1 0.38 0.07 0.00 0.13 0.07 -0.00 -0.02 0.01 -0.00 24 1 -0.00 -0.03 -0.00 0.23 -0.31 0.00 -0.23 0.32 -0.00 25 1 0.09 -0.02 -0.08 0.02 -0.35 -0.12 -0.04 0.36 0.13 26 1 0.09 -0.02 0.08 0.02 -0.35 0.12 -0.04 0.36 -0.13 52 53 54 BG AU AG Frequencies -- 1492.7723 1492.7999 1499.8289 Red. masses -- 1.0459 1.0459 2.0215 Frc consts -- 1.3732 1.3732 2.6792 IR Inten -- 0.0000 17.4331 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.00 -0.00 -0.04 0.01 0.03 -0.00 2 8 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.03 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.07 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.11 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.09 -0.08 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.08 0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.11 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.07 -0.00 13 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.00 14 6 0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.01 -0.03 -0.00 15 1 0.00 -0.00 0.51 0.00 -0.00 0.51 -0.19 0.25 0.00 16 1 0.21 0.27 0.05 0.21 0.27 0.05 0.13 0.17 0.04 17 1 -0.21 -0.27 0.05 -0.21 -0.27 0.05 0.13 0.17 -0.04 18 1 0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.21 0.14 0.00 19 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.38 -0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.14 0.19 0.00 21 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.14 -0.19 0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.38 -0.00 23 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.21 -0.14 0.00 24 1 0.00 -0.00 -0.51 -0.00 0.00 0.51 0.19 -0.25 0.00 25 1 0.21 0.27 -0.05 -0.21 -0.27 0.05 -0.13 -0.17 0.04 26 1 -0.21 -0.27 -0.05 0.21 0.27 0.05 -0.13 -0.17 -0.04 55 56 57 BU AG BU Frequencies -- 1504.5597 1506.6074 1544.1974 Red. masses -- 1.0571 1.0950 3.6023 Frc consts -- 1.4099 1.4644 5.0610 IR Inten -- 70.9907 0.0000 137.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 -0.00 0.00 0.01 -0.02 -0.00 2 8 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.03 0.00 3 6 0.01 0.01 -0.00 -0.00 0.02 0.00 0.03 0.14 -0.00 4 6 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.14 -0.12 0.00 5 6 0.00 0.01 0.00 0.01 -0.02 -0.00 0.08 0.18 0.00 6 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.08 -0.03 0.00 7 6 0.00 -0.01 0.00 -0.03 0.01 -0.00 0.08 -0.09 -0.00 8 6 0.00 -0.01 -0.00 0.03 -0.01 -0.00 0.08 -0.09 0.00 9 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.08 -0.03 -0.00 10 6 0.00 0.01 -0.00 -0.01 0.02 -0.00 0.08 0.18 -0.00 11 6 -0.00 -0.01 0.00 0.02 0.00 -0.00 -0.14 -0.12 -0.00 12 6 0.01 0.01 0.00 0.00 -0.02 0.00 0.03 0.14 0.00 13 8 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 14 6 -0.04 -0.01 -0.00 -0.04 0.00 0.00 0.01 -0.02 0.00 15 1 -0.18 0.24 0.00 -0.14 0.19 -0.00 -0.04 0.04 -0.00 16 1 0.37 -0.03 0.26 0.36 -0.08 0.27 -0.08 0.14 -0.09 17 1 0.37 -0.03 -0.26 0.36 -0.08 -0.27 -0.08 0.14 0.09 18 1 -0.01 -0.01 0.00 -0.10 -0.04 -0.00 0.33 0.05 0.00 19 1 -0.01 -0.03 0.00 -0.03 -0.06 0.00 -0.01 -0.35 0.00 20 1 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.15 -0.23 -0.00 21 1 0.01 -0.01 0.00 0.01 0.01 -0.00 0.15 -0.23 0.00 22 1 -0.01 -0.03 -0.00 0.03 0.06 0.00 -0.01 -0.35 -0.00 23 1 -0.01 -0.01 -0.00 0.10 0.04 -0.00 0.33 0.05 -0.00 24 1 -0.18 0.24 -0.00 0.14 -0.19 -0.00 -0.04 0.04 0.00 25 1 0.37 -0.03 -0.26 -0.36 0.08 0.27 -0.08 0.14 0.09 26 1 0.37 -0.03 0.26 -0.36 0.08 -0.27 -0.08 0.14 -0.09 58 59 60 AG BU AG Frequencies -- 1616.3771 1630.9847 1658.7324 Red. masses -- 6.7939 4.9413 6.3049 Frc consts -- 10.4581 7.7444 10.2207 IR Inten -- 0.0000 71.7837 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 2 8 -0.02 -0.01 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 0.00 3 6 0.18 0.08 0.00 0.21 -0.05 -0.00 0.21 -0.10 -0.00 4 6 -0.22 -0.12 0.00 -0.19 0.04 -0.00 -0.16 0.04 0.00 5 6 0.07 0.23 0.00 0.07 -0.20 0.00 0.07 -0.17 -0.00 6 6 -0.02 -0.15 0.00 -0.11 0.19 0.00 -0.17 0.20 0.00 7 6 0.19 0.20 -0.00 0.00 0.00 -0.00 0.18 -0.17 0.00 8 6 -0.19 -0.20 -0.00 0.00 0.00 0.00 -0.18 0.17 0.00 9 6 0.02 0.15 0.00 -0.11 0.19 -0.00 0.17 -0.20 0.00 10 6 -0.07 -0.23 0.00 0.07 -0.20 -0.00 -0.07 0.17 -0.00 11 6 0.22 0.12 0.00 -0.19 0.04 0.00 0.16 -0.04 0.00 12 6 -0.18 -0.08 0.00 0.21 -0.05 0.00 -0.21 0.10 -0.00 13 8 0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 15 1 0.06 -0.08 0.00 -0.03 0.06 -0.00 0.03 -0.06 -0.00 16 1 0.01 -0.09 0.04 -0.00 0.03 -0.02 -0.00 -0.01 0.01 17 1 0.01 -0.09 -0.04 -0.00 0.03 0.02 -0.00 -0.01 -0.01 18 1 -0.30 -0.09 -0.00 0.28 0.24 -0.00 -0.19 -0.18 0.00 19 1 0.03 0.27 0.00 0.18 0.29 0.00 -0.15 -0.18 0.00 20 1 0.18 0.04 -0.00 0.23 -0.07 -0.00 -0.31 0.19 -0.00 21 1 -0.18 -0.04 -0.00 0.23 -0.07 0.00 0.31 -0.19 -0.00 22 1 -0.03 -0.27 0.00 0.18 0.29 -0.00 0.15 0.18 0.00 23 1 0.30 0.09 -0.00 0.28 0.24 0.00 0.19 0.18 0.00 24 1 -0.06 0.08 0.00 -0.03 0.06 0.00 -0.03 0.06 -0.00 25 1 -0.01 0.09 0.04 -0.00 0.03 0.02 0.00 0.01 0.01 26 1 -0.01 0.09 -0.04 -0.00 0.03 -0.02 0.00 0.01 -0.01 61 62 63 BU AG BG Frequencies -- 3005.5857 3005.9807 3062.5756 Red. masses -- 1.0341 1.0342 1.1061 Frc consts -- 5.5037 5.5058 6.1127 IR Inten -- 126.3284 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.07 2 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.03 -0.02 0.00 0.03 -0.02 -0.00 0.00 0.00 -0.07 15 1 0.18 0.12 0.00 0.18 0.12 0.00 -0.00 -0.00 -0.02 16 1 -0.25 0.09 0.39 -0.25 0.09 0.39 -0.28 0.09 0.40 17 1 -0.25 0.09 -0.39 -0.25 0.09 -0.39 0.28 -0.09 0.40 18 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 24 1 0.18 0.12 -0.00 -0.18 -0.12 0.00 -0.00 -0.00 0.02 25 1 -0.25 0.09 -0.39 0.25 -0.09 0.39 -0.28 0.09 -0.40 26 1 -0.25 0.09 0.39 0.25 -0.09 -0.39 0.28 -0.09 -0.40 64 65 66 AU BU AG Frequencies -- 3062.6192 3128.3775 3128.4219 Red. masses -- 1.1061 1.0995 1.0995 Frc consts -- 6.1129 6.3401 6.3400 IR Inten -- 67.0429 39.6647 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.06 -0.03 0.00 0.06 0.03 -0.00 2 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 0.00 -0.07 -0.06 -0.03 -0.00 -0.06 -0.03 -0.00 15 1 -0.00 -0.00 -0.02 0.57 0.37 -0.00 0.57 0.37 0.00 16 1 -0.28 0.09 0.40 0.07 -0.03 -0.12 0.07 -0.03 -0.12 17 1 0.28 -0.09 0.40 0.07 -0.03 0.12 0.07 -0.03 0.12 18 1 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.01 0.02 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 23 1 0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 24 1 0.00 0.00 -0.02 0.57 0.37 0.00 -0.57 -0.37 0.00 25 1 0.28 -0.09 0.40 0.07 -0.03 0.12 -0.07 0.03 -0.12 26 1 -0.28 0.09 0.40 0.07 -0.03 -0.12 -0.07 0.03 0.12 67 68 69 BU AG AG Frequencies -- 3168.0394 3168.3898 3204.8745 Red. masses -- 1.0882 1.0884 1.0899 Frc consts -- 6.4349 6.4376 6.5959 IR Inten -- 23.1438 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.05 -0.00 5 6 -0.06 0.01 0.00 0.06 -0.01 0.00 -0.01 0.00 -0.00 6 6 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 10 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 0.01 -0.00 -0.00 11 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.05 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 18 1 -0.05 0.13 -0.00 -0.05 0.13 -0.00 -0.24 0.63 -0.00 19 1 0.67 -0.13 0.00 0.67 -0.13 0.00 -0.10 0.02 0.00 20 1 -0.08 -0.10 -0.00 -0.08 -0.10 0.00 0.12 0.14 -0.00 21 1 -0.08 -0.10 0.00 0.08 0.10 0.00 -0.12 -0.14 -0.00 22 1 0.67 -0.13 -0.00 -0.67 0.13 0.00 0.10 -0.02 0.00 23 1 -0.05 0.13 0.00 0.05 -0.13 -0.00 0.24 -0.63 -0.00 24 1 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 70 71 72 BU BU AG Frequencies -- 3204.9320 3212.5853 3212.6905 Red. masses -- 1.0902 1.0929 1.0926 Frc consts -- 6.5976 6.6455 6.6443 IR Inten -- 18.7625 9.9369 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 5 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.01 -0.01 -0.00 -0.04 -0.05 -0.00 -0.04 -0.05 0.00 10 6 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 11 6 0.02 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.24 0.63 0.00 0.04 -0.11 -0.00 0.06 -0.15 -0.00 19 1 -0.12 0.02 -0.00 0.15 -0.03 0.00 0.15 -0.03 -0.00 20 1 0.09 0.11 -0.00 0.44 0.52 -0.00 0.43 0.51 -0.00 21 1 0.09 0.11 0.00 0.44 0.52 0.00 -0.43 -0.51 -0.00 22 1 -0.12 0.02 0.00 0.15 -0.03 -0.00 -0.15 0.03 -0.00 23 1 -0.24 0.63 -0.00 0.04 -0.11 0.00 -0.06 0.15 -0.00 24 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.01 0.00 0.01 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 188.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1225.634220 3800.101558 5002.770561 X 0.020303 0.999794 0.000000 Y 0.999794 -0.020303 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07067 0.02279 0.01731 Rotational constants (GHZ): 1.47250 0.47492 0.36075 Zero-point vibrational energy 556011.3 (Joules/Mol) 132.88989 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.55 134.77 168.01 249.32 256.85 (Kelvin) 289.42 347.51 367.25 390.09 441.35 480.43 513.41 687.73 689.08 755.13 761.67 787.42 869.92 879.89 993.10 995.41 1061.03 1124.79 1139.53 1205.54 1250.28 1258.60 1262.01 1269.09 1395.93 1399.57 1496.35 1555.50 1589.56 1597.64 1685.32 1685.37 1704.03 1724.47 1729.84 1739.29 1758.12 1779.01 1833.18 1857.39 1968.49 2007.90 2068.48 2090.13 2119.47 2134.20 2147.77 2147.81 2157.92 2164.73 2167.67 2221.76 2325.61 2346.62 2386.55 4324.37 4324.94 4406.36 4406.43 4501.04 4501.10 4558.10 4558.61 4611.10 4611.18 4622.19 4622.35 Zero-point correction= 0.211774 (Hartree/Particle) Thermal correction to Energy= 0.223830 Thermal correction to Enthalpy= 0.224774 Thermal correction to Gibbs Free Energy= 0.174449 Sum of electronic and zero-point Energies= -614.906854 Sum of electronic and thermal Energies= -614.894797 Sum of electronic and thermal Enthalpies= -614.893853 Sum of electronic and thermal Free Energies= -614.944178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.455 47.275 105.918 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.601 Rotational 0.889 2.981 30.144 Vibrational 138.678 41.313 34.173 Vibration 1 0.596 1.974 4.522 Vibration 2 0.603 1.954 3.582 Vibration 3 0.608 1.935 3.153 Vibration 4 0.627 1.875 2.400 Vibration 5 0.629 1.869 2.344 Vibration 6 0.638 1.838 2.123 Vibration 7 0.658 1.777 1.792 Vibration 8 0.666 1.754 1.694 Vibration 9 0.675 1.726 1.589 Vibration 10 0.697 1.661 1.380 Vibration 11 0.715 1.608 1.241 Vibration 12 0.732 1.561 1.136 Vibration 13 0.834 1.299 0.715 Vibration 14 0.835 1.297 0.713 Vibration 15 0.880 1.195 0.599 Vibration 16 0.884 1.185 0.589 Vibration 17 0.902 1.146 0.550 Vibration 18 0.963 1.022 0.442 Vibration 19 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.574279D-80 -80.240877 -184.761447 Total V=0 0.147262D+18 17.168090 39.530989 Vib (Bot) 0.655607D-94 -94.183356 -216.865193 Vib (Bot) 1 0.355698D+01 0.551081 1.268911 Vib (Bot) 2 0.219357D+01 0.341152 0.785533 Vib (Bot) 3 0.175132D+01 0.243366 0.560371 Vib (Bot) 4 0.116169D+01 0.065088 0.149872 Vib (Bot) 5 0.112568D+01 0.051414 0.118384 Vib (Bot) 6 0.990809D+00 -0.004010 -0.009233 Vib (Bot) 7 0.811265D+00 -0.090837 -0.209160 Vib (Bot) 8 0.762706D+00 -0.117643 -0.270883 Vib (Bot) 9 0.712401D+00 -0.147275 -0.339114 Vib (Bot) 10 0.617587D+00 -0.209302 -0.481935 Vib (Bot) 11 0.558202D+00 -0.253209 -0.583035 Vib (Bot) 12 0.514725D+00 -0.288425 -0.664123 Vib (Bot) 13 0.350493D+00 -0.455321 -1.048416 Vib (Bot) 14 0.349526D+00 -0.456521 -1.051178 Vib (Bot) 15 0.306178D+00 -0.514027 -1.183590 Vib (Bot) 16 0.302277D+00 -0.519595 -1.196412 Vib (Bot) 17 0.287492D+00 -0.541374 -1.246561 Vib (Bot) 18 0.245786D+00 -0.609443 -1.403294 Vib (Bot) 19 0.241257D+00 -0.617519 -1.421890 Vib (V=0) 0.168117D+04 3.225611 7.427243 Vib (V=0) 1 0.409195D+01 0.611930 1.409021 Vib (V=0) 2 0.274984D+01 0.439307 1.011542 Vib (V=0) 3 0.232130D+01 0.365731 0.842127 Vib (V=0) 4 0.176472D+01 0.246675 0.567991 Vib (V=0) 5 0.173173D+01 0.238479 0.549118 Vib (V=0) 6 0.160982D+01 0.206778 0.476123 Vib (V=0) 7 0.145297D+01 0.162257 0.373610 Vib (V=0) 8 0.141199D+01 0.149831 0.344998 Vib (V=0) 9 0.137035D+01 0.136833 0.315069 Vib (V=0) 10 0.129462D+01 0.112141 0.258214 Vib (V=0) 11 0.124939D+01 0.096699 0.222657 Vib (V=0) 12 0.121759D+01 0.085503 0.196877 Vib (V=0) 13 0.111061D+01 0.045562 0.104910 Vib (V=0) 14 0.111006D+01 0.045345 0.104410 Vib (V=0) 15 0.108630D+01 0.035949 0.082775 Vib (V=0) 16 0.108427D+01 0.035137 0.080907 Vib (V=0) 17 0.107676D+01 0.032119 0.073956 Vib (V=0) 18 0.105715D+01 0.024135 0.055572 Vib (V=0) 19 0.105516D+01 0.023319 0.053695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101387D+09 8.005981 18.434452 Rotational 0.863971D+06 5.936499 13.669294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020859 0.000000000 -0.000021984 2 8 -0.000043336 0.000000000 -0.000067043 3 6 0.000031764 0.000000000 -0.000023048 4 6 -0.000043892 0.000000000 -0.000011726 5 6 0.000015916 -0.000000000 0.000051608 6 6 0.000080813 0.000000000 -0.000060863 7 6 -0.000129535 0.000000000 -0.000038141 8 6 0.000129535 -0.000000000 0.000038141 9 6 -0.000080813 -0.000000000 0.000060863 10 6 -0.000015916 0.000000000 -0.000051608 11 6 0.000043892 -0.000000000 0.000011726 12 6 -0.000031764 -0.000000000 0.000023048 13 8 0.000043336 -0.000000000 0.000067043 14 6 -0.000020859 -0.000000000 0.000021984 15 1 -0.000018204 0.000000000 -0.000048554 16 1 0.000007256 -0.000002294 -0.000006778 17 1 0.000007256 0.000002294 -0.000006778 18 1 -0.000003732 0.000000000 -0.000016641 19 1 0.000011556 -0.000000000 0.000001721 20 1 0.000030267 -0.000000000 0.000010912 21 1 -0.000030267 0.000000000 -0.000010912 22 1 -0.000011556 0.000000000 -0.000001721 23 1 0.000003732 -0.000000000 0.000016641 24 1 0.000018204 -0.000000000 0.000048554 25 1 -0.000007256 -0.000002294 0.000006778 26 1 -0.000007256 0.000002294 0.000006778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129535 RMS 0.000034582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073051 RMS 0.000018764 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 --- 0.00408 0.00411 0.01207 0.01371 0.01390 Eigenvalues --- 0.01572 0.01624 0.01751 0.01865 0.02046 Eigenvalues --- 0.02092 0.02191 0.02277 0.02313 0.02424 Eigenvalues --- 0.02609 0.02727 0.03128 0.03164 0.08629 Eigenvalues --- 0.08631 0.08695 0.08695 0.11100 0.11151 Eigenvalues --- 0.11815 0.11818 0.12351 0.12410 0.12910 Eigenvalues --- 0.12955 0.18131 0.18262 0.18283 0.18284 Eigenvalues --- 0.18488 0.18850 0.19137 0.19944 0.20052 Eigenvalues --- 0.20209 0.21744 0.23116 0.25596 0.27692 Eigenvalues --- 0.29721 0.32403 0.32503 0.32503 0.32546 Eigenvalues --- 0.32991 0.34032 0.34194 0.34448 0.35495 Eigenvalues --- 0.35546 0.35832 0.36433 0.36444 0.36923 Eigenvalues --- 0.37499 0.37518 0.39152 0.42183 0.42519 Eigenvalues --- 0.43318 0.44351 0.45277 0.49315 0.50364 Eigenvalues --- 0.53901 0.53944 Angle between quadratic step and forces= 23.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010383 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.82D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68157 -0.00004 0.00000 -0.00007 -0.00007 2.68150 R2 2.05613 -0.00003 0.00000 -0.00008 -0.00008 2.05605 R3 2.06784 -0.00001 0.00000 -0.00003 -0.00003 2.06782 R4 2.06784 -0.00001 0.00000 -0.00003 -0.00003 2.06782 R5 2.57696 0.00003 0.00000 0.00006 0.00006 2.57702 R6 2.60112 -0.00003 0.00000 -0.00010 -0.00010 2.60102 R7 2.70086 0.00004 0.00000 0.00011 0.00011 2.70097 R8 2.66635 0.00001 0.00000 0.00008 0.00008 2.66642 R9 2.04216 -0.00002 0.00000 -0.00004 -0.00004 2.04211 R10 2.58771 -0.00004 0.00000 -0.00012 -0.00012 2.58758 R11 2.04781 -0.00001 0.00000 -0.00002 -0.00002 2.04779 R12 2.67676 0.00005 0.00000 0.00019 0.00019 2.67695 R13 2.04166 -0.00003 0.00000 -0.00009 -0.00009 2.04157 R14 2.69062 -0.00007 0.00000 -0.00028 -0.00028 2.69034 R15 2.70086 0.00004 0.00000 0.00011 0.00011 2.70097 R16 2.67676 0.00005 0.00000 0.00019 0.00019 2.67695 R17 2.58771 -0.00004 0.00000 -0.00012 -0.00012 2.58758 R18 2.04166 -0.00003 0.00000 -0.00009 -0.00009 2.04157 R19 2.66635 0.00001 0.00000 0.00008 0.00008 2.66642 R20 2.04781 -0.00001 0.00000 -0.00002 -0.00002 2.04779 R21 2.60112 -0.00003 0.00000 -0.00010 -0.00010 2.60102 R22 2.04216 -0.00002 0.00000 -0.00004 -0.00004 2.04211 R23 2.57696 0.00003 0.00000 0.00006 0.00006 2.57702 R24 2.68157 -0.00004 0.00000 -0.00007 -0.00007 2.68150 R25 2.05613 -0.00003 0.00000 -0.00008 -0.00008 2.05605 R26 2.06784 -0.00001 0.00000 -0.00003 -0.00003 2.06782 R27 2.06784 -0.00001 0.00000 -0.00003 -0.00003 2.06782 A1 1.84886 -0.00007 0.00000 -0.00037 -0.00037 1.84849 A2 1.94283 0.00001 0.00000 0.00003 0.00003 1.94286 A3 1.94283 0.00001 0.00000 0.00003 0.00003 1.94286 A4 1.90934 0.00002 0.00000 0.00008 0.00008 1.90942 A5 1.90934 0.00002 0.00000 0.00008 0.00008 1.90942 A6 1.90950 0.00001 0.00000 0.00013 0.00013 1.90962 A7 2.06608 0.00001 0.00000 0.00005 0.00005 2.06613 A8 2.16925 -0.00001 0.00000 -0.00004 -0.00004 2.16921 A9 2.00659 0.00002 0.00000 0.00007 0.00007 2.00666 A10 2.10735 -0.00001 0.00000 -0.00004 -0.00004 2.10731 A11 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A12 2.11069 0.00000 0.00000 0.00006 0.00006 2.11074 A13 2.07954 -0.00001 0.00000 -0.00006 -0.00006 2.07948 A14 2.11633 0.00000 0.00000 0.00002 0.00002 2.11635 A15 2.07302 -0.00001 0.00000 -0.00009 -0.00009 2.07294 A16 2.09383 0.00000 0.00000 0.00007 0.00007 2.09390 A17 2.09198 -0.00000 0.00000 -0.00004 -0.00004 2.09193 A18 2.11008 0.00001 0.00000 0.00011 0.00011 2.11019 A19 2.08113 -0.00001 0.00000 -0.00007 -0.00007 2.08106 A20 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A21 2.12543 -0.00000 0.00000 -0.00006 -0.00006 2.12537 A22 2.06318 0.00001 0.00000 0.00005 0.00005 2.06323 A23 2.06318 0.00001 0.00000 0.00005 0.00005 2.06323 A24 2.12543 -0.00000 0.00000 -0.00006 -0.00006 2.12537 A25 2.09458 -0.00000 0.00000 0.00000 0.00000 2.09458 A26 2.09198 -0.00000 0.00000 -0.00004 -0.00004 2.09193 A27 2.08113 -0.00001 0.00000 -0.00007 -0.00007 2.08106 A28 2.11008 0.00001 0.00000 0.00011 0.00011 2.11019 A29 2.11633 0.00000 0.00000 0.00002 0.00002 2.11635 A30 2.09383 0.00000 0.00000 0.00007 0.00007 2.09390 A31 2.07302 -0.00001 0.00000 -0.00009 -0.00009 2.07294 A32 2.09296 0.00000 0.00000 -0.00000 -0.00000 2.09296 A33 2.07954 -0.00001 0.00000 -0.00006 -0.00006 2.07948 A34 2.11069 0.00000 0.00000 0.00006 0.00006 2.11074 A35 2.10735 -0.00001 0.00000 -0.00004 -0.00004 2.10731 A36 2.00659 0.00002 0.00000 0.00007 0.00007 2.00666 A37 2.16925 -0.00001 0.00000 -0.00004 -0.00004 2.16921 A38 2.06608 0.00001 0.00000 0.00005 0.00005 2.06613 A39 1.84886 -0.00007 0.00000 -0.00037 -0.00037 1.84849 A40 1.94283 0.00001 0.00000 0.00003 0.00003 1.94286 A41 1.94283 0.00001 0.00000 0.00003 0.00003 1.94286 A42 1.90934 0.00002 0.00000 0.00008 0.00008 1.90942 A43 1.90934 0.00002 0.00000 0.00008 0.00008 1.90942 A44 1.90950 0.00001 0.00000 0.00013 0.00013 1.90962 D1 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.06772 -0.00001 0.00000 -0.00011 -0.00011 -1.06782 D3 1.06772 0.00001 0.00000 0.00011 0.00011 1.06782 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 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 -1.06772 -0.00001 0.00000 -0.00011 -0.00011 -1.06782 D54 1.06772 0.00001 0.00000 0.00011 0.00011 1.06782 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-8.544287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,24) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,26) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3637 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3765 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4292 -DE/DX = 0.0 ! ! R8 R(4,5) 1.411 -DE/DX = 0.0 ! ! R9 R(4,23) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3694 -DE/DX = 0.0 ! ! R11 R(5,22) 1.0837 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4165 -DE/DX = 0.0001 ! ! R13 R(6,21) 1.0804 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4238 -DE/DX = -0.0001 ! ! R15 R(7,12) 1.4292 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4165 -DE/DX = 0.0001 ! ! R17 R(9,10) 1.3694 -DE/DX = 0.0 ! ! R18 R(9,20) 1.0804 -DE/DX = 0.0 ! ! R19 R(10,11) 1.411 -DE/DX = 0.0 ! ! R20 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3765 -DE/DX = 0.0 ! ! R22 R(11,18) 1.0807 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3637 -DE/DX = 0.0 ! ! R24 R(13,14) 1.419 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0943 -DE/DX = 0.0 ! ! R27 R(14,17) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,24) 105.9317 -DE/DX = -0.0001 ! ! A2 A(2,1,25) 111.3159 -DE/DX = 0.0 ! ! A3 A(2,1,26) 111.3159 -DE/DX = 0.0 ! ! A4 A(24,1,25) 109.3969 -DE/DX = 0.0 ! ! A5 A(24,1,26) 109.3969 -DE/DX = 0.0 ! ! A6 A(25,1,26) 109.4062 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3777 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2887 -DE/DX = 0.0 ! ! A9 A(2,3,8) 114.969 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.7423 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.9178 -DE/DX = 0.0 ! ! A12 A(3,4,23) 120.9335 -DE/DX = 0.0 ! ! A13 A(5,4,23) 119.1487 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.2569 -DE/DX = 0.0 ! ! A15 A(4,5,22) 118.7755 -DE/DX = 0.0 ! ! A16 A(6,5,22) 119.9676 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.8614 -DE/DX = 0.0 ! ! A18 A(5,6,21) 120.8985 -DE/DX = 0.0 ! ! A19 A(7,6,21) 119.2401 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0104 -DE/DX = 0.0 ! ! A21 A(6,7,12) 121.7784 -DE/DX = 0.0 ! ! A22 A(8,7,12) 118.2112 -DE/DX = 0.0 ! ! A23 A(3,8,7) 118.2112 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.7784 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.0104 -DE/DX = 0.0 ! ! A26 A(8,9,10) 119.8614 -DE/DX = 0.0 ! ! A27 A(8,9,20) 119.2401 -DE/DX = 0.0 ! ! A28 A(10,9,20) 120.8985 -DE/DX = 0.0 ! ! A29 A(9,10,11) 121.2569 -DE/DX = 0.0 ! ! A30 A(9,10,19) 119.9676 -DE/DX = 0.0 ! ! A31 A(11,10,19) 118.7755 -DE/DX = 0.0 ! ! A32 A(10,11,12) 119.9178 -DE/DX = 0.0 ! ! A33 A(10,11,18) 119.1487 -DE/DX = 0.0 ! ! A34 A(12,11,18) 120.9335 -DE/DX = 0.0 ! ! A35 A(7,12,11) 120.7423 -DE/DX = 0.0 ! ! A36 A(7,12,13) 114.969 -DE/DX = 0.0 ! ! A37 A(11,12,13) 124.2887 -DE/DX = 0.0 ! ! A38 A(12,13,14) 118.3777 -DE/DX = 0.0 ! ! A39 A(13,14,15) 105.9317 -DE/DX = -0.0001 ! ! A40 A(13,14,16) 111.3159 -DE/DX = 0.0 ! ! A41 A(13,14,17) 111.3159 -DE/DX = 0.0 ! ! A42 A(15,14,16) 109.3969 -DE/DX = 0.0 ! ! A43 A(15,14,17) 109.3969 -DE/DX = 0.0 ! ! A44 A(16,14,17) 109.4062 -DE/DX = 0.0 ! ! D1 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(25,1,2,3) -61.1758 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 61.1758 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,23) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,23) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,22) 180.0 -DE/DX = 0.0 ! ! D16 D(23,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(23,4,5,22) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,21) 180.0 -DE/DX = 0.0 ! ! D20 D(22,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(22,5,6,21) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D24 D(21,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(21,6,7,12) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(12,7,8,3) 180.0 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,12,11) 180.0 -DE/DX = 0.0 ! ! D31 D(6,7,12,13) 0.0 -DE/DX = 0.0 ! ! D32 D(8,7,12,11) 0.0 -DE/DX = 0.0 ! ! D33 D(8,7,12,13) -180.0 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 180.0 -DE/DX = 0.0 ! ! D35 D(3,8,9,20) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,20) 180.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D39 D(8,9,10,19) 180.0 -DE/DX = 0.0 ! ! D40 D(20,9,10,11) 180.0 -DE/DX = 0.0 ! ! D41 D(20,9,10,19) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D43 D(9,10,11,18) 180.0 -DE/DX = 0.0 ! ! D44 D(19,10,11,12) 180.0 -DE/DX = 0.0 ! ! D45 D(19,10,11,18) 0.0 -DE/DX = 0.0 ! ! D46 D(10,11,12,7) 0.0 -DE/DX = 0.0 ! ! D47 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(18,11,12,7) 180.0 -DE/DX = 0.0 ! ! D49 D(18,11,12,13) 0.0 -DE/DX = 0.0 ! ! D50 D(7,12,13,14) 180.0 -DE/DX = 0.0 ! ! D51 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D52 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D53 D(12,13,14,16) -61.1758 -DE/DX = 0.0 ! ! D54 D(12,13,14,17) 61.1758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.157373D+03 0.233202D+02 0.259473D+02 aniso 0.111359D+03 0.165018D+02 0.183607D+02 xx 0.170977D+03 0.253362D+02 0.281904D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.875231D+02 0.129696D+02 0.144306D+02 zx 0.445644D+01 0.660377D+00 0.734768D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.213618D+03 0.316549D+02 0.352208D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C12H12O2\ESSELMAN\17-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C12H12O2 1,5-dimethoxynaphthalene\\0,1\C,0.0861028326,0 .0000000366,0.2137634651\O,0.126248506,0.0000000188,1.6322221525\C,1.3 439070645,0.0000000006,2.2461455565\C,2.5483079093,-0.0000000018,1.579 7760766\C,3.7561268446,-0.0000000213,2.3091663376\C,3.7592223108,-0.00 00000382,3.6785190681\C,2.5324026972,-0.0000000361,4.3865643335\C,1.29 93267018,-0.0000000166,3.6746856665\C,0.0725070882,-0.0000000146,4.382 7309319\C,0.0756025544,-0.0000000315,5.7520836624\C,1.2834214897,-0.00 0000051,6.4814739234\C,2.4878223345,-0.0000000533,5.8151044435\O,3.705 4808931,-0.0000000715,6.4290278475\C,3.7456265665,-0.0000000893,7.8474 865349\H,4.7999229343,-0.0000001019,8.1164303344\H,3.2656007802,0.8930 973541,8.2590046194\H,3.2656007646,-0.8930975345,8.2590045974\H,1.2461 089282,-0.000000064,7.5614918749\H,-0.8619495248,-0.0000000299,6.29550 02457\H,-0.8558135484,0.0000000003,3.8300223075\H,4.6875429474,-0.0000 000531,4.2312276925\H,4.6936789239,-0.0000000228,1.7657497543\H,2.5856 204708,0.0000000112,0.4997581251\H,-0.9681935353,0.0000000491,-0.05518 03344\H,0.5661286344,0.8930974818,-0.1977545974\H,0.5661286188,-0.8930 974069,-0.1977546194\\Version=ES64L-G16RevC.01\State=1-AG\HF=-615.1186 272\RMSD=2.990e-09\RMSF=3.458e-05\ZeroPoint=0.2117735\Thermal=0.22383\ 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Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 1 hours 13 minutes 54.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 40.2 seconds. File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 16:09:19 2025.