Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672878/Gau-31236.inp" -scrdir="/scratch/webmo-13362/672878/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31237. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C11H12O2 UW Bootcamp syn-ethyl trans-cinnamate ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 9 B20 10 A19 11 D18 0 H 8 B21 9 A20 10 D19 0 O 7 B22 8 A21 9 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.53946 B2 1.09 B3 1.11286 B4 1.11286 B5 1.5 B6 1.49998 B7 1.54 B8 1.30899 B9 1.54 B10 1.42448 B11 1.4245 B12 1.42449 B13 1.42448 B14 1.42449 B15 1.08999 B16 1.08999 B17 1.09 B18 1.08999 B19 1.08999 B20 1.08999 B21 1.08999 B22 1.27499 B23 1.10112 B24 1.10112 A1 109.4788 A2 107.76195 A3 107.76195 A4 109.4788 A5 120.00028 A6 120.00028 A7 120.00028 A8 120.00028 A9 120.00028 A10 120.00028 A11 120.00041 A12 119.99932 A13 119.99932 A14 119.99932 A15 120.00041 A16 120.00041 A17 119.99932 A18 120.00041 A19 120.00041 A20 119.99932 A21 120.00041 A22 107.95776 A23 107.95776 D1 118.46882 D2 -118.46882 D3 180. D4 180. D5 -180. D6 -180. D7 180. D8 180. D9 -180. D10 0. D11 0. D12 0. D13 -180. D14 -180. D15 180. D16 180. D17 -180. D18 0. D19 0. D20 0. D21 61.16466 D22 -61.16466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5395 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,24) 1.1011 estimate D2E/DX2 ! ! R4 R(1,25) 1.1011 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.1129 estimate D2E/DX2 ! ! R7 R(2,5) 1.1129 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,23) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.309 estimate D2E/DX2 ! ! R12 R(8,22) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.54 estimate D2E/DX2 ! ! R14 R(9,21) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,15) 1.4245 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,20) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,19) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.4245 estimate D2E/DX2 ! ! R22 R(13,18) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.4245 estimate D2E/DX2 ! ! R24 R(14,17) 1.09 estimate D2E/DX2 ! ! R25 R(15,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4788 estimate D2E/DX2 ! ! A2 A(2,1,24) 107.9578 estimate D2E/DX2 ! ! A3 A(2,1,25) 107.9578 estimate D2E/DX2 ! ! A4 A(6,1,24) 109.2523 estimate D2E/DX2 ! ! A5 A(6,1,25) 109.2523 estimate D2E/DX2 ! ! A6 A(24,1,25) 112.8855 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4788 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.7619 estimate D2E/DX2 ! ! A9 A(1,2,5) 107.7619 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.0413 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.0413 estimate D2E/DX2 ! ! A12 A(4,2,5) 113.6856 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0003 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0003 estimate D2E/DX2 ! ! A15 A(6,7,23) 119.9993 estimate D2E/DX2 ! ! A16 A(8,7,23) 120.0004 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0003 estimate D2E/DX2 ! ! A18 A(7,8,22) 120.0004 estimate D2E/DX2 ! ! A19 A(9,8,22) 119.9993 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0003 estimate D2E/DX2 ! ! A21 A(8,9,21) 119.9993 estimate D2E/DX2 ! ! A22 A(10,9,21) 120.0004 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0003 estimate D2E/DX2 ! ! A24 A(9,10,15) 120.0004 estimate D2E/DX2 ! ! A25 A(11,10,15) 119.9993 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0003 estimate D2E/DX2 ! ! A27 A(10,11,20) 119.9993 estimate D2E/DX2 ! ! A28 A(12,11,20) 120.0004 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0004 estimate D2E/DX2 ! ! A30 A(11,12,19) 120.0003 estimate D2E/DX2 ! ! A31 A(13,12,19) 119.9993 estimate D2E/DX2 ! ! A32 A(12,13,14) 119.9993 estimate D2E/DX2 ! ! A33 A(12,13,18) 120.0004 estimate D2E/DX2 ! ! A34 A(14,13,18) 120.0003 estimate D2E/DX2 ! ! A35 A(13,14,15) 120.0003 estimate D2E/DX2 ! ! A36 A(13,14,17) 119.9993 estimate D2E/DX2 ! ! A37 A(15,14,17) 120.0004 estimate D2E/DX2 ! ! A38 A(10,15,14) 120.0004 estimate D2E/DX2 ! ! A39 A(10,15,16) 119.9993 estimate D2E/DX2 ! ! A40 A(14,15,16) 120.0003 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -61.5312 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 61.5312 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 61.1647 estimate D2E/DX2 ! ! D5 D(24,1,2,4) 179.6335 estimate D2E/DX2 ! ! D6 D(24,1,2,5) -57.3042 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -61.1647 estimate D2E/DX2 ! ! D8 D(25,1,2,4) 57.3042 estimate D2E/DX2 ! ! D9 D(25,1,2,5) -179.6335 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(24,1,6,7) -61.9696 estimate D2E/DX2 ! ! D12 D(25,1,6,7) 61.9696 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,23) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,22) 0.0 estimate D2E/DX2 ! ! D17 D(23,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(23,7,8,22) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,21) 0.0 estimate D2E/DX2 ! ! D21 D(22,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(22,8,9,21) 180.0 estimate D2E/DX2 ! ! D23 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(8,9,10,15) 0.0 estimate D2E/DX2 ! ! D25 D(21,9,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(21,9,10,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D28 D(9,10,11,20) 0.0 estimate D2E/DX2 ! ! D29 D(15,10,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(15,10,11,20) 180.0 estimate D2E/DX2 ! ! D31 D(9,10,15,14) 180.0 estimate D2E/DX2 ! ! D32 D(9,10,15,16) 0.0 estimate D2E/DX2 ! ! D33 D(11,10,15,14) 0.0 estimate D2E/DX2 ! ! D34 D(11,10,15,16) 180.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,19) 180.0 estimate D2E/DX2 ! ! D37 D(20,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(20,11,12,19) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,18) 180.0 estimate D2E/DX2 ! ! D41 D(19,12,13,14) 180.0 estimate D2E/DX2 ! ! D42 D(19,12,13,18) 0.0 estimate D2E/DX2 ! ! D43 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D44 D(12,13,14,17) 180.0 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 180.0 estimate D2E/DX2 ! ! D46 D(18,13,14,17) 0.0 estimate D2E/DX2 ! ! D47 D(13,14,15,10) 0.0 estimate D2E/DX2 ! ! D48 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D49 D(17,14,15,10) -180.0 estimate D2E/DX2 ! ! D50 D(17,14,15,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 125 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.539459 3 1 0 1.027614 0.000000 1.902929 4 1 0 -0.505193 0.931658 1.878952 5 1 0 -0.505193 -0.931658 1.878952 6 8 0 -1.414147 0.000000 -0.500187 7 6 0 -1.688050 0.000000 -1.974951 8 6 0 -3.139908 0.000000 -2.488476 9 6 0 -3.378934 0.000000 -3.775453 10 6 0 -4.830792 0.000000 -4.288979 11 6 0 -5.090909 0.000000 -5.689513 12 6 0 -6.433877 0.000000 -6.164524 13 6 0 -7.516729 0.000000 -5.239001 14 6 0 -7.256613 0.000000 -3.838467 15 6 0 -5.913644 0.000000 -3.363456 16 1 0 -5.714608 -0.000000 -2.291794 17 1 0 -8.085190 -0.000000 -3.130275 18 1 0 -8.544343 0.000000 -5.602470 19 1 0 -6.632913 0.000000 -7.236185 20 1 0 -4.262331 0.000000 -6.397705 21 1 0 -2.550357 0.000000 -4.483645 22 1 0 -3.968486 0.000000 -1.780284 23 8 0 -0.718843 0.000000 -2.803341 24 1 0 0.505193 -0.917601 -0.339493 25 1 0 0.505193 0.917601 -0.339493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539459 0.000000 3 H 2.162667 1.090000 0.000000 4 H 2.157236 1.112862 1.793894 0.000000 5 H 2.157236 1.112862 1.793894 1.863315 0.000000 6 O 1.500000 2.481929 3.425954 2.711916 2.711916 7 C 2.598065 3.898794 4.734214 4.137597 4.137597 8 C 4.006437 5.107180 6.054145 5.184992 5.184992 9 C 5.066680 6.298055 7.187606 6.410825 6.410825 10 C 6.460022 7.570155 8.524121 7.590927 7.590927 11 C 7.634651 8.841684 9.750973 8.898226 8.898226 12 C 8.910450 10.037237 10.988978 10.035676 10.035676 13 C 9.162333 10.121696 11.136110 10.034684 10.034684 14 C 8.209279 9.032193 10.079287 8.895985 8.895985 15 C 6.803236 7.681781 8.712971 7.589610 7.589610 16 H 6.157034 6.880062 7.940608 6.738035 6.738035 17 H 8.670001 9.336847 10.410395 9.133275 9.133275 18 H 10.217312 11.136110 12.163608 11.021234 11.021234 19 H 9.816207 11.000340 11.925061 11.022825 11.022825 20 H 7.687528 9.009220 9.842969 9.137129 9.137129 21 H 5.158236 6.540803 7.320533 6.747839 6.747839 22 H 4.349516 5.173932 6.207017 5.123709 5.123709 23 O 2.894038 4.401891 5.019869 4.778860 4.778860 24 H 1.101120 2.151202 2.478582 3.059760 2.437739 25 H 1.101120 2.151202 2.478582 2.437739 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.499983 0.000000 8 C 2.632783 1.540000 0.000000 9 C 3.819392 2.470000 1.308986 0.000000 10 C 5.101804 3.902762 2.470000 1.540000 0.000000 11 C 6.359848 5.037600 3.748738 2.567972 1.424484 12 C 7.568513 6.330513 4.935945 3.878187 2.467296 13 C 7.726439 6.680383 5.169328 4.389000 2.849000 14 C 6.728931 5.872102 4.332405 3.878190 2.467299 15 C 5.333271 4.447875 2.908470 2.567975 1.424486 16 H 4.658736 4.039004 2.582201 2.767059 2.184004 17 H 7.170786 6.500629 4.986754 4.750274 3.454519 18 H 8.767724 7.756781 6.237377 5.479000 3.939000 19 H 8.521102 7.220267 5.894220 4.750268 3.454514 20 H 6.549264 5.117389 4.067174 2.767055 2.184004 21 H 4.142332 2.652757 2.080450 1.089989 2.288729 22 H 2.857148 2.288729 1.089989 2.080450 2.652757 23 O 2.405819 1.274988 2.441454 2.832153 4.372099 24 H 2.133467 2.885659 4.329767 5.266332 6.701728 25 H 2.133467 2.885659 4.329767 5.266332 6.701728 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467299 1.424486 0.000000 14 C 2.848972 2.467272 1.424484 0.000000 15 C 2.467272 2.848969 2.467296 1.424500 0.000000 16 H 3.454488 3.938957 3.454514 2.184027 1.089988 17 H 3.938962 3.454490 2.184004 1.089989 2.184030 18 H 3.454531 2.184026 1.090000 2.184023 3.454528 19 H 2.184027 1.089988 2.184004 3.454488 3.938957 20 H 1.089989 2.184030 3.454519 3.938962 3.454490 21 H 2.812209 4.231676 5.023487 4.750274 3.544930 22 H 4.067174 5.029882 4.955074 3.879162 2.508002 23 O 5.238793 6.630171 7.221060 6.619209 5.224911 24 H 7.796220 9.106243 9.444490 8.563319 7.154566 25 H 7.796220 9.106243 9.444490 8.563319 7.154566 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355224 2.514472 0.000000 19 H 5.028945 4.355182 2.514476 0.000000 20 H 4.355182 5.028951 4.355229 2.514500 0.000000 21 H 3.849246 5.697894 6.097511 4.923794 2.567972 22 H 1.819502 4.332405 5.962179 6.071740 4.626761 23 O 5.021887 7.373599 8.311052 7.390964 5.047352 24 H 6.583266 9.078829 10.508807 9.967894 7.763582 25 H 6.583266 9.078829 10.508807 9.967894 7.763582 21 22 23 24 25 21 H 0.000000 22 H 3.052745 0.000000 23 O 2.485532 3.406879 0.000000 24 H 5.229950 4.788702 2.900138 0.000000 25 H 5.229950 4.788702 2.900138 1.835202 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487414 4.219305 -0.000000 2 6 0 2.938763 4.732650 -0.000000 3 1 0 2.938763 5.822650 -0.000000 4 1 0 3.427285 4.369579 0.931658 5 1 0 3.427285 4.369579 -0.931658 6 8 0 1.487414 2.719305 -0.000000 7 6 0 0.188394 1.969307 -0.000000 8 6 0 0.188394 0.429307 -0.000000 9 6 0 -0.945217 -0.225191 0.000000 10 6 0 -0.945217 -1.765191 0.000000 11 6 0 -2.178854 -2.477439 0.000000 12 6 0 -2.178854 -3.901939 0.000000 13 6 0 -0.945217 -4.614191 0.000000 14 6 0 0.288419 -3.901943 0.000000 15 6 0 0.288419 -2.477443 -0.000000 16 1 0 1.232373 -1.932445 -0.000000 17 1 0 1.232373 -4.446945 -0.000000 18 1 0 -0.945217 -5.704191 0.000000 19 1 0 -3.122808 -4.446938 0.000000 20 1 0 -3.122808 -1.932438 0.000000 21 1 0 -1.889172 0.319810 0.000000 22 1 0 1.132349 -0.115695 -0.000000 23 8 0 -0.915773 2.606808 0.000000 24 1 0 0.998892 4.582376 -0.917601 25 1 0 0.998892 4.582376 0.917601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6648232 0.2568916 0.2350557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 680.8540449360 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.08D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.38D-07 NBFU= 298 124 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -576.978768262 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16089 -19.11880 -10.32430 -10.23290 -10.21307 Alpha occ. eigenvalues -- -10.20739 -10.20131 -10.19943 -10.19938 -10.19894 Alpha occ. eigenvalues -- -10.19845 -10.19801 -10.17580 -1.04711 -0.98616 Alpha occ. eigenvalues -- -0.86652 -0.81653 -0.76551 -0.75804 -0.74729 Alpha occ. eigenvalues -- -0.65869 -0.62725 -0.61733 -0.58767 -0.54571 Alpha occ. eigenvalues -- -0.53673 -0.50549 -0.48147 -0.47519 -0.47067 Alpha occ. eigenvalues -- -0.45201 -0.43927 -0.43647 -0.41213 -0.40710 Alpha occ. eigenvalues -- -0.40212 -0.38803 -0.38508 -0.36961 -0.36407 Alpha occ. eigenvalues -- -0.35970 -0.34027 -0.31791 -0.29648 -0.27908 Alpha occ. eigenvalues -- -0.26881 -0.25055 Alpha virt. eigenvalues -- -0.08272 -0.03661 -0.01543 -0.00151 0.00731 Alpha virt. eigenvalues -- 0.01324 0.02151 0.03171 0.03709 0.03872 Alpha virt. eigenvalues -- 0.03977 0.04711 0.05148 0.05217 0.05889 Alpha virt. eigenvalues -- 0.06277 0.06955 0.07474 0.08389 0.08396 Alpha virt. eigenvalues -- 0.09032 0.09150 0.09611 0.10722 0.11335 Alpha virt. eigenvalues -- 0.11718 0.12762 0.12848 0.13265 0.13789 Alpha virt. eigenvalues -- 0.14305 0.14577 0.14663 0.15585 0.15823 Alpha virt. eigenvalues -- 0.16178 0.16621 0.17187 0.17728 0.18208 Alpha virt. eigenvalues -- 0.18495 0.18885 0.19333 0.19382 0.20122 Alpha virt. eigenvalues -- 0.20315 0.20492 0.20574 0.20974 0.21554 Alpha virt. eigenvalues -- 0.21936 0.22399 0.22730 0.23288 0.23624 Alpha virt. eigenvalues -- 0.24484 0.25023 0.25350 0.27222 0.27893 Alpha virt. eigenvalues -- 0.28240 0.28810 0.29037 0.29487 0.29939 Alpha virt. eigenvalues -- 0.30527 0.30748 0.31257 0.32670 0.33829 Alpha virt. eigenvalues -- 0.34713 0.35626 0.35679 0.36895 0.38321 Alpha virt. eigenvalues -- 0.40300 0.41385 0.41813 0.43232 0.44963 Alpha virt. eigenvalues -- 0.45364 0.47545 0.48182 0.48826 0.49172 Alpha virt. eigenvalues -- 0.49853 0.50093 0.50201 0.51420 0.51456 Alpha virt. eigenvalues -- 0.51955 0.52348 0.52471 0.53059 0.54356 Alpha virt. eigenvalues -- 0.54454 0.55343 0.55620 0.58153 0.58393 Alpha virt. eigenvalues -- 0.59035 0.59804 0.60590 0.61635 0.61992 Alpha virt. eigenvalues -- 0.62134 0.62784 0.62835 0.63858 0.64468 Alpha virt. eigenvalues -- 0.64967 0.65216 0.67011 0.67279 0.68114 Alpha virt. eigenvalues -- 0.68434 0.69039 0.69767 0.69919 0.70773 Alpha virt. eigenvalues -- 0.73013 0.73282 0.74111 0.74201 0.76066 Alpha virt. eigenvalues -- 0.76427 0.77615 0.78233 0.78736 0.80148 Alpha virt. eigenvalues -- 0.80897 0.80951 0.82317 0.82969 0.83495 Alpha virt. eigenvalues -- 0.84604 0.85177 0.86028 0.88294 0.89505 Alpha virt. eigenvalues -- 0.90317 0.92492 0.93702 0.94351 0.96032 Alpha virt. eigenvalues -- 0.98381 0.99159 1.01303 1.02617 1.04877 Alpha virt. eigenvalues -- 1.05123 1.06650 1.08627 1.09152 1.10589 Alpha virt. eigenvalues -- 1.12214 1.12501 1.13068 1.15254 1.16103 Alpha virt. eigenvalues -- 1.17938 1.18534 1.18694 1.19554 1.20846 Alpha virt. eigenvalues -- 1.21415 1.22119 1.23278 1.24708 1.25268 Alpha virt. eigenvalues -- 1.26825 1.28735 1.29192 1.29607 1.30068 Alpha virt. eigenvalues -- 1.31227 1.32064 1.32896 1.33217 1.36801 Alpha virt. eigenvalues -- 1.38265 1.38713 1.42413 1.43064 1.45243 Alpha virt. eigenvalues -- 1.46928 1.47570 1.50806 1.51773 1.53161 Alpha virt. eigenvalues -- 1.53441 1.54408 1.54672 1.56513 1.56960 Alpha virt. eigenvalues -- 1.60937 1.62381 1.65291 1.67502 1.69035 Alpha virt. eigenvalues -- 1.69756 1.71396 1.71965 1.72638 1.75052 Alpha virt. eigenvalues -- 1.75325 1.76118 1.80847 1.83533 1.84658 Alpha virt. eigenvalues -- 1.85932 1.90198 1.91699 1.95744 1.95928 Alpha virt. eigenvalues -- 2.01332 2.02160 2.05747 2.10875 2.12114 Alpha virt. eigenvalues -- 2.13834 2.16771 2.17089 2.18687 2.19603 Alpha virt. eigenvalues -- 2.21601 2.24621 2.28229 2.28920 2.30102 Alpha virt. eigenvalues -- 2.31787 2.36733 2.36977 2.40690 2.43953 Alpha virt. eigenvalues -- 2.44205 2.46292 2.52522 2.54677 2.55651 Alpha virt. eigenvalues -- 2.59107 2.61114 2.61472 2.66261 2.66452 Alpha virt. eigenvalues -- 2.68909 2.70051 2.71401 2.72793 2.73256 Alpha virt. eigenvalues -- 2.74487 2.74618 2.76423 2.77645 2.79437 Alpha virt. eigenvalues -- 2.81169 2.81220 2.81542 2.82567 2.82808 Alpha virt. eigenvalues -- 2.86562 2.89153 2.89424 2.93725 2.95237 Alpha virt. eigenvalues -- 3.00617 3.05920 3.06671 3.07475 3.08762 Alpha virt. eigenvalues -- 3.11935 3.15424 3.16271 3.17558 3.18761 Alpha virt. eigenvalues -- 3.20919 3.22748 3.25278 3.26620 3.28204 Alpha virt. eigenvalues -- 3.28579 3.29780 3.30065 3.31398 3.32193 Alpha virt. eigenvalues -- 3.33685 3.33976 3.34132 3.37242 3.38989 Alpha virt. eigenvalues -- 3.41327 3.41965 3.43021 3.43781 3.43787 Alpha virt. eigenvalues -- 3.44703 3.46233 3.48769 3.50364 3.51164 Alpha virt. eigenvalues -- 3.52148 3.53218 3.53811 3.54380 3.55497 Alpha virt. eigenvalues -- 3.57013 3.57929 3.58348 3.58405 3.61285 Alpha virt. eigenvalues -- 3.63949 3.67168 3.69073 3.69223 3.69728 Alpha virt. eigenvalues -- 3.71982 3.72027 3.73216 3.74717 3.75262 Alpha virt. eigenvalues -- 3.78963 3.81895 3.84389 3.88013 3.91323 Alpha virt. eigenvalues -- 3.92180 3.93234 3.93921 3.98733 4.03802 Alpha virt. eigenvalues -- 4.04189 4.09968 4.14623 4.15412 4.19685 Alpha virt. eigenvalues -- 4.21816 4.22140 4.34040 4.39335 4.46757 Alpha virt. eigenvalues -- 4.48482 4.55935 4.73412 4.74400 5.00571 Alpha virt. eigenvalues -- 5.01208 5.05759 5.16113 5.21907 5.30386 Alpha virt. eigenvalues -- 5.59270 5.89981 6.75814 6.86681 6.93400 Alpha virt. eigenvalues -- 6.95912 7.00492 7.06974 7.20193 7.26729 Alpha virt. eigenvalues -- 7.42896 7.48349 23.65243 23.75732 23.84768 Alpha virt. eigenvalues -- 23.87521 23.91223 23.93237 23.97587 23.99349 Alpha virt. eigenvalues -- 24.04453 24.07172 24.26628 49.97677 49.98565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164591 0.054445 -0.042167 -0.032564 -0.032564 0.144738 2 C 0.054445 5.277531 0.405629 0.412496 0.412496 -0.073341 3 H -0.042167 0.405629 0.556341 -0.028499 -0.028499 0.009172 4 H -0.032564 0.412496 -0.028499 0.558195 -0.025453 -0.001108 5 H -0.032564 0.412496 -0.028499 -0.025453 0.558195 -0.001108 6 O 0.144738 -0.073341 0.009172 -0.001108 -0.001108 8.299605 7 C 0.083941 0.085291 0.004384 -0.007881 -0.007881 -0.079036 8 C -0.345671 -0.008244 0.000425 0.001522 0.001522 0.182470 9 C 0.022151 -0.003580 -0.000156 -0.000721 -0.000721 0.046831 10 C 0.012176 -0.001849 0.000012 -0.000125 -0.000125 0.003682 11 C -0.002469 -0.000339 0.000000 -0.000005 -0.000005 0.001833 12 C 0.000961 -0.000118 -0.000000 -0.000000 -0.000000 0.000516 13 C -0.000186 0.000027 0.000000 -0.000000 -0.000000 -0.000058 14 C 0.002205 -0.000274 -0.000001 0.000009 0.000009 0.002812 15 C -0.000519 0.000692 -0.000014 0.000062 0.000062 0.011687 16 H 0.000043 -0.000071 -0.000000 0.000000 0.000000 -0.000108 17 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000002 0.000000 0.000000 -0.000000 -0.000000 -0.000002 21 H 0.000855 -0.000158 -0.000000 0.000000 0.000000 0.000530 22 H 0.003420 -0.000665 0.000000 -0.000004 -0.000004 0.008738 23 O -0.049130 0.011373 0.000270 -0.000173 -0.000173 -0.058469 24 H 0.439164 -0.047187 -0.003631 0.007298 -0.008225 -0.031894 25 H 0.439164 -0.047187 -0.003631 -0.008225 0.007298 -0.031894 7 8 9 10 11 12 1 C 0.083941 -0.345671 0.022151 0.012176 -0.002469 0.000961 2 C 0.085291 -0.008244 -0.003580 -0.001849 -0.000339 -0.000118 3 H 0.004384 0.000425 -0.000156 0.000012 0.000000 -0.000000 4 H -0.007881 0.001522 -0.000721 -0.000125 -0.000005 -0.000000 5 H -0.007881 0.001522 -0.000721 -0.000125 -0.000005 -0.000000 6 O -0.079036 0.182470 0.046831 0.003682 0.001833 0.000516 7 C 8.917553 -3.146924 -1.346684 1.441563 -0.633213 0.135171 8 C -3.146924 10.084829 0.574894 -1.425311 -0.399904 -0.113637 9 C -1.346684 0.574894 9.351639 -3.741966 2.072056 -0.984075 10 C 1.441563 -1.425311 -3.741966 9.463724 -1.849487 1.040741 11 C -0.633213 -0.399904 2.072056 -1.849487 7.803847 -0.589493 12 C 0.135171 -0.113637 -0.984075 1.040741 -0.589493 5.815989 13 C -0.021898 -0.007415 -0.022494 -0.266600 0.101394 0.443192 14 C -0.085333 -0.506424 1.013494 -0.721506 0.523686 -0.011875 15 C 0.059923 0.757105 -1.105177 1.187475 -1.343965 0.124124 16 H -0.005784 0.013017 -0.034294 -0.010236 0.019143 -0.005047 17 H 0.000207 0.003497 -0.001604 0.022498 -0.003936 0.014785 18 H -0.000026 0.000089 -0.000625 0.001211 0.016846 -0.058843 19 H -0.000131 -0.000033 0.008278 0.006989 -0.013894 0.383072 20 H -0.000706 0.004074 -0.002928 -0.062632 0.422015 -0.048489 21 H -0.025544 -0.000826 0.443402 -0.111428 0.009049 0.001371 22 H -0.054680 0.358283 0.023402 -0.080008 0.005337 0.002194 23 O 0.371135 -0.111556 0.055758 0.065224 0.019059 0.002411 24 H -0.039361 0.034073 -0.007743 -0.001202 -0.000042 -0.000010 25 H -0.039361 0.034073 -0.007743 -0.001202 -0.000042 -0.000010 13 14 15 16 17 18 1 C -0.000186 0.002205 -0.000519 0.000043 0.000000 -0.000000 2 C 0.000027 -0.000274 0.000692 -0.000071 0.000000 -0.000000 3 H 0.000000 -0.000001 -0.000014 -0.000000 -0.000000 0.000000 4 H -0.000000 0.000009 0.000062 0.000000 -0.000000 0.000000 5 H -0.000000 0.000009 0.000062 0.000000 -0.000000 0.000000 6 O -0.000058 0.002812 0.011687 -0.000108 0.000000 0.000000 7 C -0.021898 -0.085333 0.059923 -0.005784 0.000207 -0.000026 8 C -0.007415 -0.506424 0.757105 0.013017 0.003497 0.000089 9 C -0.022494 1.013494 -1.105177 -0.034294 -0.001604 -0.000625 10 C -0.266600 -0.721506 1.187475 -0.010236 0.022498 0.001211 11 C 0.101394 0.523686 -1.343965 0.019143 -0.003936 0.016846 12 C 0.443192 -0.011875 0.124124 -0.005047 0.014785 -0.058843 13 C 5.025393 0.362924 0.131492 0.015218 -0.057051 0.421534 14 C 0.362924 7.549799 -2.030321 -0.110008 0.358551 -0.060133 15 C 0.131492 -2.030321 8.223282 0.432752 -0.001067 0.015346 16 H 0.015218 -0.110008 0.432752 0.599566 -0.004609 -0.000358 17 H -0.057051 0.358551 -0.001067 -0.004609 0.578024 -0.004700 18 H 0.421534 -0.060133 0.015346 -0.000358 -0.004700 0.578258 19 H -0.056837 0.016876 -0.008794 0.000093 -0.000353 -0.004685 20 H 0.018285 -0.003214 0.004389 -0.000407 0.000082 -0.000345 21 H -0.000733 0.004973 -0.000032 -0.000213 0.000016 -0.000001 22 H -0.001961 0.033628 0.003566 0.004776 0.000048 -0.000002 23 O -0.000016 0.001697 -0.002557 0.000108 0.000000 0.000000 24 H 0.000000 0.000029 0.000286 -0.000001 0.000000 -0.000000 25 H 0.000000 0.000029 0.000286 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000002 0.000855 0.003420 -0.049130 0.439164 2 C -0.000000 0.000000 -0.000158 -0.000665 0.011373 -0.047187 3 H -0.000000 0.000000 -0.000000 0.000000 0.000270 -0.003631 4 H 0.000000 -0.000000 0.000000 -0.000004 -0.000173 0.007298 5 H 0.000000 -0.000000 0.000000 -0.000004 -0.000173 -0.008225 6 O 0.000000 -0.000002 0.000530 0.008738 -0.058469 -0.031894 7 C -0.000131 -0.000706 -0.025544 -0.054680 0.371135 -0.039361 8 C -0.000033 0.004074 -0.000826 0.358283 -0.111556 0.034073 9 C 0.008278 -0.002928 0.443402 0.023402 0.055758 -0.007743 10 C 0.006989 -0.062632 -0.111428 -0.080008 0.065224 -0.001202 11 C -0.013894 0.422015 0.009049 0.005337 0.019059 -0.000042 12 C 0.383072 -0.048489 0.001371 0.002194 0.002411 -0.000010 13 C -0.056837 0.018285 -0.000733 -0.001961 -0.000016 0.000000 14 C 0.016876 -0.003214 0.004973 0.033628 0.001697 0.000029 15 C -0.008794 0.004389 -0.000032 0.003566 -0.002557 0.000286 16 H 0.000093 -0.000407 -0.000213 0.004776 0.000108 -0.000001 17 H -0.000353 0.000082 0.000016 0.000048 0.000000 0.000000 18 H -0.004685 -0.000345 -0.000001 -0.000002 0.000000 -0.000000 19 H 0.578240 -0.004940 -0.000020 0.000000 0.000001 -0.000000 20 H -0.004940 0.568164 0.005046 0.000106 -0.000104 0.000000 21 H -0.000020 0.005046 0.514249 0.007425 0.009557 0.000002 22 H 0.000000 0.000106 0.007425 0.589775 0.003616 0.000035 23 O 0.000001 -0.000104 0.009557 0.003616 8.148329 0.000005 24 H -0.000000 0.000000 0.000002 0.000035 0.000005 0.568269 25 H -0.000000 0.000000 0.000002 0.000035 0.000005 -0.038446 25 1 C 0.439164 2 C -0.047187 3 H -0.003631 4 H -0.008225 5 H 0.007298 6 O -0.031894 7 C -0.039361 8 C 0.034073 9 C -0.007743 10 C -0.001202 11 C -0.000042 12 C -0.000010 13 C 0.000000 14 C 0.000029 15 C 0.000286 16 H -0.000001 17 H 0.000000 18 H -0.000000 19 H -0.000000 20 H 0.000000 21 H 0.000002 22 H 0.000035 23 O 0.000005 24 H -0.038446 25 H 0.568269 Mulliken charges: 1 1 C 0.137416 2 C -0.476968 3 H 0.130366 4 H 0.125177 5 H 0.125177 6 O -0.435596 7 C 0.395274 8 C 0.016071 9 C -0.351391 10 C 1.028382 11 C -0.157472 12 C -0.152931 13 C -0.084211 14 C -0.341633 15 C -0.460085 16 H 0.086421 17 H 0.095612 18 H 0.096432 19 H 0.096140 20 H 0.101610 21 H 0.142479 22 H 0.092940 23 O -0.466371 24 H 0.128580 25 H 0.128580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.394576 2 C -0.096248 6 O -0.435596 7 C 0.395274 8 C 0.109011 9 C -0.208912 10 C 1.028382 11 C -0.055862 12 C -0.056791 13 C 0.012221 14 C -0.246021 15 C -0.373664 23 O -0.466371 Electronic spatial extent (au): = 4468.1352 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0417 Y= -1.7508 Z= 0.0000 Tot= 2.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.0497 YY= -63.7660 ZZ= -81.4595 XY= 8.6490 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2913 YY= 8.9924 ZZ= -8.7011 XY= 8.6490 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7105 YYY= 25.5369 ZZZ= 0.0000 XYY= 31.7198 XXY= -8.7164 XXZ= 0.0000 XZZ= 7.5086 YZZ= 26.5458 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1141.5287 YYYY= -4222.0972 ZZZZ= -106.9941 XXXY= -752.3910 XXXZ= 0.0000 YYYX= -572.1561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -928.7421 XXZZ= -222.9775 YYZZ= -871.5332 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -273.4104 N-N= 6.808540449360D+02 E-N=-2.705198277325D+03 KE= 5.733131060464D+02 Symmetry A' KE= 5.523926726514D+02 Symmetry A" KE= 2.092043339501D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006978881 0.000000000 -0.005465023 2 6 -0.022639117 0.000000000 -0.013680305 3 1 0.001096482 0.000000000 -0.001275063 4 1 0.003432004 -0.015623962 0.003001166 5 1 0.003432003 0.015623962 0.003001167 6 8 -0.013944410 0.000000001 -0.048997716 7 6 0.076004366 0.000000001 -0.019880658 8 6 0.036320672 -0.000000001 0.060103756 9 6 -0.039581046 0.000000000 -0.036425414 10 6 0.016388722 0.000000000 0.001260493 11 6 -0.021355142 -0.000000001 0.012414113 12 6 0.004275524 -0.000000000 0.023822574 13 6 0.022324681 0.000000000 0.005627135 14 6 0.021795845 0.000000001 -0.012890329 15 6 -0.015581630 0.000000000 -0.025255156 16 1 -0.005130813 0.000000000 -0.006977181 17 1 0.003917252 0.000000000 -0.003071527 18 1 0.004678582 0.000000000 0.001627867 19 1 0.001052664 -0.000000000 0.004897971 20 1 -0.003242476 -0.000000000 0.003503158 21 1 -0.005350285 -0.000000000 0.000643531 22 1 0.012391023 0.000000000 0.002141384 23 8 -0.067029871 -0.000000002 0.064769470 24 1 -0.003138075 0.009605360 -0.006447706 25 1 -0.003138074 -0.009605360 -0.006447707 ------------------------------------------------------------------- Cartesian Forces: Max 0.076004366 RMS 0.020250417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093036434 RMS 0.016677556 Search for a local minimum. Step number 1 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00244 0.00281 0.00369 Eigenvalues --- 0.00369 0.01295 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.05188 0.05925 Eigenvalues --- 0.05940 0.05959 0.10795 0.13522 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22228 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28567 0.32299 0.32299 0.32377 Eigenvalues --- 0.32379 0.33559 0.33559 0.34813 0.34813 Eigenvalues --- 0.34814 0.34814 0.34814 0.34814 0.34814 Eigenvalues --- 0.34814 0.38396 0.38586 0.41790 0.41791 Eigenvalues --- 0.41792 0.41792 0.64758 0.74647 RFO step: Lambda=-7.20776942D-02 EMin= 2.36825071D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.11905430 RMS(Int)= 0.00199244 Iteration 2 RMS(Cart)= 0.00405149 RMS(Int)= 0.00015975 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00015975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015975 ClnCor: largest displacement from symmetrization is 1.03D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90916 -0.00895 0.00000 -0.01760 -0.01760 2.89155 R2 2.83459 -0.03544 0.00000 -0.06298 -0.06298 2.77161 R3 2.08082 -0.00746 0.00000 -0.01286 -0.01286 2.06795 R4 2.08082 -0.00746 0.00000 -0.01286 -0.01286 2.06795 R5 2.05980 0.00061 0.00000 0.00102 0.00102 2.06082 R6 2.10300 -0.01372 0.00000 -0.02443 -0.02443 2.07857 R7 2.10300 -0.01372 0.00000 -0.02443 -0.02443 2.07857 R8 2.83456 -0.08267 0.00000 -0.14689 -0.14689 2.68766 R9 2.91018 -0.04150 0.00000 -0.08170 -0.08170 2.82848 R10 2.40938 -0.09304 0.00000 -0.07994 -0.07994 2.32943 R11 2.47362 0.03319 0.00000 0.03244 0.03244 2.50606 R12 2.05978 -0.00803 0.00000 -0.01344 -0.01344 2.04634 R13 2.91018 -0.02911 0.00000 -0.05731 -0.05731 2.85287 R14 2.05978 -0.00449 0.00000 -0.00751 -0.00751 2.05227 R15 2.69189 -0.02440 0.00000 -0.03479 -0.03479 2.65709 R16 2.69189 -0.01990 0.00000 -0.02828 -0.02828 2.66360 R17 2.69191 -0.02966 0.00000 -0.04263 -0.04263 2.64929 R18 2.05978 -0.00474 0.00000 -0.00794 -0.00794 2.05185 R19 2.69189 -0.03103 0.00000 -0.04483 -0.04482 2.64707 R20 2.05978 -0.00501 0.00000 -0.00838 -0.00838 2.05140 R21 2.69189 -0.02804 0.00000 -0.04047 -0.04047 2.65141 R22 2.05980 -0.00495 0.00000 -0.00829 -0.00829 2.05151 R23 2.69191 -0.03174 0.00000 -0.04550 -0.04551 2.64641 R24 2.05978 -0.00497 0.00000 -0.00832 -0.00832 2.05146 R25 2.05978 -0.00780 0.00000 -0.01305 -0.01305 2.04673 A1 1.91077 -0.01551 0.00000 -0.03580 -0.03544 1.87533 A2 1.88422 0.01114 0.00000 0.03678 0.03640 1.92062 A3 1.88422 0.01114 0.00000 0.03678 0.03640 1.92062 A4 1.90681 0.00039 0.00000 -0.00671 -0.00631 1.90050 A5 1.90681 0.00039 0.00000 -0.00671 -0.00631 1.90050 A6 1.97022 -0.00789 0.00000 -0.02454 -0.02551 1.94471 A7 1.91077 -0.00500 0.00000 -0.01430 -0.01420 1.89656 A8 1.88080 0.00978 0.00000 0.02922 0.02906 1.90986 A9 1.88080 0.00978 0.00000 0.02922 0.02906 1.90986 A10 1.90313 -0.00191 0.00000 -0.00486 -0.00476 1.89837 A11 1.90313 -0.00191 0.00000 -0.00486 -0.00476 1.89837 A12 1.98419 -0.01054 0.00000 -0.03374 -0.03415 1.95004 A13 2.09440 -0.03358 0.00000 -0.07334 -0.07334 2.02106 A14 2.09440 -0.03365 0.00000 -0.07349 -0.07349 2.02091 A15 2.09438 0.00998 0.00000 0.02179 0.02179 2.11617 A16 2.09440 0.02368 0.00000 0.05170 0.05170 2.14611 A17 2.09440 -0.00461 0.00000 -0.01110 -0.01110 2.08330 A18 2.09440 -0.00766 0.00000 -0.02466 -0.02466 2.06974 A19 2.09438 0.01227 0.00000 0.03576 0.03576 2.13014 A20 2.09440 0.02965 0.00000 0.07141 0.07141 2.16581 A21 2.09438 -0.01175 0.00000 -0.02638 -0.02638 2.06800 A22 2.09440 -0.01790 0.00000 -0.04503 -0.04503 2.04937 A23 2.09440 -0.01276 0.00000 -0.02816 -0.02816 2.06624 A24 2.09440 0.02013 0.00000 0.04368 0.04369 2.13809 A25 2.09438 -0.00737 0.00000 -0.01552 -0.01553 2.07885 A26 2.09440 0.00409 0.00000 0.00989 0.00989 2.10429 A27 2.09438 -0.00262 0.00000 -0.00668 -0.00668 2.08770 A28 2.09440 -0.00147 0.00000 -0.00321 -0.00321 2.09119 A29 2.09440 0.00032 0.00000 -0.00010 -0.00009 2.09432 A30 2.09440 -0.00030 0.00000 -0.00039 -0.00040 2.09400 A31 2.09438 -0.00001 0.00000 0.00049 0.00048 2.09487 A32 2.09438 -0.00074 0.00000 -0.00296 -0.00295 2.09144 A33 2.09440 0.00035 0.00000 0.00140 0.00139 2.09580 A34 2.09440 0.00040 0.00000 0.00156 0.00155 2.09595 A35 2.09440 0.00186 0.00000 0.00393 0.00392 2.09832 A36 2.09438 -0.00072 0.00000 -0.00131 -0.00131 2.09308 A37 2.09440 -0.00115 0.00000 -0.00262 -0.00262 2.09178 A38 2.09440 0.00184 0.00000 0.00476 0.00475 2.09915 A39 2.09438 0.00296 0.00000 0.00939 0.00939 2.10378 A40 2.09440 -0.00480 0.00000 -0.01415 -0.01414 2.08026 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.07392 0.00057 0.00000 0.00306 0.00292 -1.07100 D3 1.07392 -0.00057 0.00000 -0.00306 -0.00292 1.07100 D4 1.06752 0.00181 0.00000 0.00687 0.00725 1.07477 D5 3.13520 0.00238 0.00000 0.00993 0.01017 -3.13782 D6 -1.00015 0.00124 0.00000 0.00381 0.00433 -0.99582 D7 -1.06752 -0.00181 0.00000 -0.00687 -0.00725 -1.07477 D8 1.00015 -0.00124 0.00000 -0.00381 -0.00433 0.99582 D9 -3.13520 -0.00238 0.00000 -0.00993 -0.01017 3.13782 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.08157 0.00466 0.00000 0.01969 0.01974 -1.06183 D12 1.08157 -0.00466 0.00000 -0.01969 -0.01974 1.06183 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.093036 0.000450 NO RMS Force 0.016678 0.000300 NO Maximum Displacement 0.380860 0.001800 NO RMS Displacement 0.119187 0.001200 NO Predicted change in Energy=-3.615346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049887 0.000000 -0.118873 2 6 0 -0.016408 -0.000000 1.410905 3 1 0 1.024163 -0.000000 1.737228 4 1 0 -0.505414 0.910428 1.787533 5 1 0 -0.505414 -0.910428 1.787533 6 8 0 -1.458362 0.000000 -0.527933 7 6 0 -1.695639 0.000000 -1.930251 8 6 0 -3.133078 0.000000 -2.347477 9 6 0 -3.435421 0.000000 -3.638704 10 6 0 -4.845638 0.000000 -4.177591 11 6 0 -5.028524 0.000000 -5.571719 12 6 0 -6.318126 0.000000 -6.121602 13 6 0 -7.438134 0.000000 -5.280332 14 6 0 -7.265180 0.000000 -3.887965 15 6 0 -5.977471 0.000000 -3.337533 16 1 0 -5.863400 -0.000000 -2.260475 17 1 0 -8.132106 -0.000000 -3.234564 18 1 0 -8.437382 0.000000 -5.704663 19 1 0 -6.448246 0.000000 -7.199328 20 1 0 -4.162403 0.000000 -6.226527 21 1 0 -2.624133 0.000000 -4.360677 22 1 0 -3.895753 0.000000 -1.578741 23 8 0 -0.763229 0.000000 -2.736551 24 1 0 0.431063 -0.904137 -0.504546 25 1 0 0.431063 0.904137 -0.504546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530145 0.000000 3 H 2.144457 1.090539 0.000000 4 H 2.161196 1.099933 1.780734 0.000000 5 H 2.161196 1.099933 1.780734 1.820856 0.000000 6 O 1.466674 2.416262 3.360638 2.664277 2.664277 7 C 2.447364 3.739404 4.565931 4.008421 4.008421 8 C 3.804306 4.882526 5.828161 4.983152 4.983152 9 C 4.883754 6.098213 6.984879 6.233608 6.233608 10 C 6.282708 7.385983 8.333045 7.432976 7.432976 11 C 7.383790 8.595251 9.489770 8.685966 8.685966 12 C 8.678916 9.820912 10.755018 9.857532 9.857532 13 C 9.012594 9.992731 10.993481 9.942143 9.942143 14 C 8.140424 8.979015 10.017784 8.873252 8.873252 15 C 6.745074 7.621150 8.647316 7.552390 7.552390 16 H 6.195434 6.904082 7.963677 6.776671 6.776671 17 H 8.661974 9.351199 10.419020 9.176970 9.176970 18 H 10.077258 11.024705 12.037549 10.948881 10.948881 19 H 9.543156 10.747309 11.648988 10.812484 10.812484 20 H 7.363166 8.690203 9.503781 8.855936 8.855936 21 H 4.961818 6.333355 7.105949 6.566455 6.566455 22 H 4.113624 4.897683 5.933062 4.863649 4.863649 23 O 2.713133 4.214158 4.817620 4.621978 4.621978 24 H 1.094313 2.164867 2.488932 3.069733 2.476016 25 H 1.094313 2.164867 2.488932 2.476016 3.069733 6 7 8 9 10 6 O 0.000000 7 C 1.422251 0.000000 8 C 2.472936 1.496766 0.000000 9 C 3.685873 2.438371 1.326152 0.000000 10 C 4.979321 3.869500 2.506427 1.509672 0.000000 11 C 6.179469 4.936437 3.740114 2.504900 1.406073 12 C 7.409888 6.239776 4.938477 3.804573 2.438729 13 C 7.638257 6.648255 5.209141 4.326275 2.817281 14 C 6.708871 5.903595 4.409917 3.837862 2.436815 15 C 5.321297 4.507164 3.011774 2.559829 1.409519 16 H 4.733504 4.180823 2.731708 2.791881 2.170524 17 H 7.201716 6.567293 5.077125 4.714041 3.419090 18 H 8.689376 7.726402 6.277447 5.411821 3.902893 19 H 8.331053 7.095804 5.876291 4.664242 3.420416 20 H 6.307599 4.954080 4.013295 2.687997 2.159849 21 H 4.006114 2.601743 2.076536 1.086017 2.229037 22 H 2.654256 2.228017 1.082879 2.110770 2.767002 23 O 2.315427 1.232683 2.401576 2.820371 4.329279 24 H 2.094741 2.715320 4.113023 5.058667 6.492480 25 H 2.094741 2.715320 4.113023 5.058667 6.492480 11 12 13 14 15 11 C 0.000000 12 C 1.401943 0.000000 13 C 2.427164 1.400768 0.000000 14 C 2.799582 2.426118 1.403068 0.000000 15 C 2.427362 2.804832 2.430639 1.400418 0.000000 16 H 3.414872 3.887811 3.405778 2.147955 1.083082 17 H 3.885166 3.409621 2.160270 1.085584 2.157094 18 H 3.411449 2.159881 1.085612 2.162048 3.413864 19 H 2.159796 1.085552 2.159264 3.410646 3.890384 20 H 1.085790 2.158276 3.409648 3.885370 3.411855 21 H 2.692159 4.092242 4.901058 4.665059 3.505952 22 H 4.150547 5.148347 5.123498 4.084795 2.725234 23 O 5.121614 6.505033 7.143191 6.603115 5.248762 24 H 7.503386 8.827250 9.249317 8.455598 7.064884 25 H 7.503386 8.827250 9.249317 8.455598 7.064884 16 17 18 19 20 16 H 0.000000 17 H 2.468982 0.000000 18 H 4.299746 2.488892 0.000000 19 H 4.973360 4.307521 2.488109 0.000000 20 H 4.315433 4.970955 4.306715 2.484235 0.000000 21 H 3.860531 5.621912 5.966587 4.762539 2.418195 22 H 2.082402 4.548454 6.135929 6.173023 4.655428 23 O 5.122343 7.385687 8.228142 7.227434 4.871788 24 H 6.597046 9.033179 10.320271 9.641704 7.393135 25 H 6.597046 9.033179 10.320271 9.641704 7.393135 21 22 23 24 25 21 H 0.000000 22 H 3.058787 0.000000 23 O 2.469970 3.339645 0.000000 24 H 5.002143 4.548923 2.688055 0.000000 25 H 5.002143 4.548923 2.688055 1.808274 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026376 4.230278 0.000000 2 6 0 -0.100528 5.448534 0.000000 3 1 0 -0.711940 6.351557 0.000000 4 1 0 0.516630 5.439006 0.910428 5 1 0 0.516630 5.439006 -0.910428 6 8 0 -0.178482 3.033530 0.000000 7 6 0 -0.865484 1.788209 0.000000 8 6 0 -0.000000 0.567043 0.000000 9 6 0 -0.566936 -0.631816 0.000000 10 6 0 0.201525 -1.931270 -0.000000 11 6 0 -0.522954 -3.136330 0.000000 12 6 0 0.144252 -4.369327 -0.000000 13 6 0 1.544490 -4.407864 -0.000000 14 6 0 2.275648 -3.210363 -0.000000 15 6 0 1.610264 -1.978115 -0.000000 16 1 0 2.191281 -1.064066 -0.000000 17 1 0 3.360869 -3.238448 -0.000000 18 1 0 2.062562 -5.361884 -0.000000 19 1 0 -0.424618 -5.293887 0.000000 20 1 0 -1.608422 -3.109847 0.000000 21 1 0 -1.651282 -0.692031 0.000000 22 1 0 1.075397 0.694115 -0.000000 23 8 0 -2.097118 1.737368 0.000000 24 1 0 -1.642858 4.227714 -0.904137 25 1 0 -1.642858 4.227714 0.904137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8517740 0.2645629 0.2428749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 692.9878727243 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 2.29D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.85D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961344 0.000000 -0.000000 -0.275349 Ang= -31.97 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.015928800 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0051 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 -0.008382396 -0.000000000 0.005489069 2 6 -0.006625533 0.000000000 -0.009891605 3 1 0.000772367 -0.000000000 0.001110660 4 1 0.001014072 -0.007463564 0.001721560 5 1 0.001014072 0.007463564 0.001721560 6 8 -0.008993863 0.000000001 -0.036292123 7 6 0.034431586 0.000000000 0.002149985 8 6 0.018698195 -0.000000000 0.024598568 9 6 -0.029452725 0.000000000 -0.015806782 10 6 0.018416841 0.000000000 0.004467756 11 6 -0.009754122 -0.000000000 0.002088838 12 6 0.001620517 -0.000000000 0.008185447 13 6 0.007365351 0.000000000 0.001794547 14 6 0.009145028 0.000000000 -0.003102167 15 6 -0.006185357 0.000000000 -0.010769200 16 1 -0.000199706 0.000000000 -0.000934671 17 1 0.001449077 0.000000000 -0.000781329 18 1 0.001495486 0.000000000 0.000701755 19 1 0.000391780 -0.000000000 0.001607613 20 1 -0.000922673 -0.000000000 0.001210343 21 1 -0.001512915 -0.000000000 -0.000031983 22 1 0.003119502 -0.000000000 0.001674434 23 8 -0.026387952 -0.000000001 0.026467009 24 1 -0.000258316 0.005002271 -0.003689643 25 1 -0.000258316 -0.005002271 -0.003689643 ------------------------------------------------------------------- Cartesian Forces: Max 0.036292123 RMS 0.009904377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046534351 RMS 0.007595149 Search for a local minimum. Step number 2 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.72D-02 DEPred=-3.62D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0546D-01 Trust test= 1.03D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.00280 0.00369 Eigenvalues --- 0.00369 0.01287 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01780 0.01819 0.03293 0.05303 0.05659 Eigenvalues --- 0.05701 0.05889 0.10829 0.13406 0.15886 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16230 0.21483 Eigenvalues --- 0.22000 0.22000 0.22068 0.22655 0.22768 Eigenvalues --- 0.23513 0.25000 0.25000 0.26393 0.27095 Eigenvalues --- 0.28565 0.29247 0.30839 0.32299 0.32309 Eigenvalues --- 0.32788 0.33559 0.33597 0.34809 0.34813 Eigenvalues --- 0.34813 0.34814 0.34814 0.34814 0.34814 Eigenvalues --- 0.35181 0.38291 0.38579 0.41742 0.41791 Eigenvalues --- 0.41791 0.43969 0.64778 0.73930 RFO step: Lambda=-5.29665172D-03 EMin= 2.36825071D-03 Quartic linear search produced a step of 0.67301. Iteration 1 RMS(Cart)= 0.10369985 RMS(Int)= 0.00134341 Iteration 2 RMS(Cart)= 0.00264515 RMS(Int)= 0.00010357 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00010353 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010353 ClnCor: largest displacement from symmetrization is 1.48D-07 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89155 -0.00542 -0.01185 -0.00998 -0.02183 2.86972 R2 2.77161 -0.01423 -0.04238 0.00075 -0.04163 2.72998 R3 2.06795 -0.00295 -0.00866 0.00034 -0.00832 2.05963 R4 2.06795 -0.00295 -0.00866 0.00034 -0.00832 2.05963 R5 2.06082 0.00107 0.00069 0.00390 0.00458 2.06540 R6 2.07857 -0.00604 -0.01644 -0.00239 -0.01883 2.05974 R7 2.07857 -0.00604 -0.01644 -0.00239 -0.01883 2.05974 R8 2.68766 -0.04653 -0.09886 -0.06593 -0.16479 2.52288 R9 2.82848 -0.01729 -0.05498 -0.00124 -0.05622 2.77226 R10 2.32943 -0.03727 -0.05380 -0.00441 -0.05822 2.27122 R11 2.50606 0.01293 0.02183 0.00057 0.02241 2.52847 R12 2.04634 -0.00101 -0.00904 0.01052 0.00148 2.04782 R13 2.85287 -0.02291 -0.03857 -0.06292 -0.10149 2.75138 R14 2.05227 -0.00111 -0.00505 0.00330 -0.00175 2.05052 R15 2.65709 -0.00684 -0.02342 0.01110 -0.01232 2.64477 R16 2.66360 -0.00802 -0.01904 -0.00077 -0.01981 2.64379 R17 2.64929 -0.01087 -0.02869 0.00365 -0.02504 2.62425 R18 2.05185 -0.00147 -0.00534 0.00210 -0.00324 2.04860 R19 2.64707 -0.01028 -0.03016 0.00815 -0.02201 2.62506 R20 2.05140 -0.00164 -0.00564 0.00177 -0.00387 2.04752 R21 2.65141 -0.00864 -0.02724 0.00972 -0.01751 2.63391 R22 2.05151 -0.00165 -0.00558 0.00163 -0.00395 2.04756 R23 2.64641 -0.01217 -0.03063 0.00135 -0.02928 2.61713 R24 2.05146 -0.00163 -0.00560 0.00178 -0.00382 2.04763 R25 2.04673 -0.00095 -0.00878 0.01036 0.00157 2.04830 A1 1.87533 -0.00325 -0.02385 0.03102 0.00723 1.88256 A2 1.92062 0.00454 0.02450 -0.00227 0.02193 1.94255 A3 1.92062 0.00454 0.02450 -0.00227 0.02193 1.94255 A4 1.90050 -0.00062 -0.00425 0.00365 -0.00058 1.89992 A5 1.90050 -0.00062 -0.00425 0.00365 -0.00058 1.89992 A6 1.94471 -0.00467 -0.01717 -0.03134 -0.04920 1.89551 A7 1.89656 0.00012 -0.00956 0.02773 0.01793 1.91450 A8 1.90986 0.00449 0.01955 -0.00019 0.01911 1.92896 A9 1.90986 0.00449 0.01955 -0.00019 0.01911 1.92896 A10 1.89837 -0.00164 -0.00320 -0.00370 -0.00715 1.89123 A11 1.89837 -0.00164 -0.00320 -0.00370 -0.00715 1.89123 A12 1.95004 -0.00577 -0.02299 -0.01862 -0.04187 1.90816 A13 2.02106 -0.00869 -0.04936 0.03491 -0.01445 2.00662 A14 2.02091 -0.02171 -0.04946 -0.05009 -0.09955 1.92135 A15 2.11617 0.00764 0.01467 0.02273 0.03739 2.15357 A16 2.14611 0.01407 0.03480 0.02736 0.06216 2.20827 A17 2.08330 0.00173 -0.00747 0.02734 0.01986 2.10316 A18 2.06974 -0.00434 -0.01660 -0.00423 -0.02082 2.04892 A19 2.13014 0.00261 0.02407 -0.02311 0.00096 2.13110 A20 2.16581 0.01021 0.04806 -0.01756 0.03050 2.19631 A21 2.06800 -0.00405 -0.01776 0.00572 -0.01204 2.05596 A22 2.04937 -0.00616 -0.03030 0.01185 -0.01846 2.03092 A23 2.06624 -0.00132 -0.01895 0.02643 0.00748 2.07372 A24 2.13809 0.00372 0.02940 -0.03050 -0.00109 2.13700 A25 2.07885 -0.00240 -0.01045 0.00407 -0.00639 2.07247 A26 2.10429 0.00134 0.00666 -0.00249 0.00416 2.10845 A27 2.08770 -0.00109 -0.00450 -0.00044 -0.00493 2.08277 A28 2.09119 -0.00025 -0.00216 0.00292 0.00077 2.09196 A29 2.09432 -0.00024 -0.00006 -0.00178 -0.00183 2.09248 A30 2.09400 -0.00008 -0.00027 -0.00050 -0.00077 2.09324 A31 2.09487 0.00032 0.00032 0.00227 0.00260 2.09746 A32 2.09144 -0.00026 -0.00198 0.00117 -0.00081 2.09063 A33 2.09580 0.00019 0.00094 0.00017 0.00111 2.09690 A34 2.09595 0.00007 0.00105 -0.00134 -0.00030 2.09565 A35 2.09832 0.00076 0.00264 -0.00038 0.00226 2.10059 A36 2.09308 -0.00013 -0.00088 0.00180 0.00092 2.09399 A37 2.09178 -0.00064 -0.00176 -0.00142 -0.00318 2.08860 A38 2.09915 0.00080 0.00320 -0.00059 0.00260 2.10175 A39 2.10378 -0.00030 0.00632 -0.01602 -0.00970 2.09408 A40 2.08026 -0.00050 -0.00952 0.01661 0.00710 2.08735 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.07100 0.00068 0.00197 0.01168 0.01364 -1.05736 D3 1.07100 -0.00068 -0.00197 -0.01168 -0.01364 1.05736 D4 1.07477 0.00012 0.00488 -0.02127 -0.01622 1.05856 D5 -3.13782 0.00080 0.00684 -0.00959 -0.00257 -3.14039 D6 -0.99582 -0.00056 0.00291 -0.03295 -0.02986 -1.02568 D7 -1.07477 -0.00012 -0.00488 0.02127 0.01622 -1.05856 D8 0.99582 0.00056 -0.00291 0.03295 0.02986 1.02568 D9 3.13782 -0.00080 -0.00684 0.00959 0.00257 3.14039 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.06183 0.00323 0.01329 0.01691 0.03014 -1.03170 D12 1.06183 -0.00323 -0.01329 -0.01691 -0.03014 1.03170 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D23 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D43 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.046534 0.000450 NO RMS Force 0.007595 0.000300 NO Maximum Displacement 0.357515 0.001800 NO RMS Displacement 0.104129 0.001200 NO Predicted change in Energy=-1.192841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139804 0.000000 -0.184308 2 6 0 -0.182633 -0.000000 1.333680 3 1 0 0.835612 -0.000000 1.730854 4 1 0 -0.694603 0.889178 1.701486 5 1 0 -0.694603 -0.889179 1.701486 6 8 0 -1.501766 0.000000 -0.666035 7 6 0 -1.629536 0.000000 -1.994955 8 6 0 -3.049222 0.000000 -2.364582 9 6 0 -3.415980 0.000000 -3.651344 10 6 0 -4.784744 0.000000 -4.147652 11 6 0 -5.000911 0.000000 -5.530411 12 6 0 -6.289205 0.000000 -6.048832 13 6 0 -7.381018 0.000000 -5.189996 14 6 0 -7.177289 0.000000 -3.811162 15 6 0 -5.892756 0.000000 -3.293483 16 1 0 -5.748527 -0.000000 -2.219208 17 1 0 -8.026680 -0.000000 -3.138379 18 1 0 -8.387982 0.000000 -5.590048 19 1 0 -6.440251 0.000000 -7.121756 20 1 0 -4.149208 0.000000 -6.201095 21 1 0 -2.631584 0.000000 -4.401105 22 1 0 -3.774164 0.000000 -1.559113 23 8 0 -0.693951 0.000000 -2.749399 24 1 0 0.368872 -0.885125 -0.566020 25 1 0 0.368872 0.885125 -0.566020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518592 0.000000 3 H 2.149252 1.092964 0.000000 4 H 2.157466 1.089969 1.770045 0.000000 5 H 2.157466 1.089969 1.770045 1.778357 0.000000 6 O 1.444645 2.395615 3.347896 2.654676 2.654676 7 C 2.344727 3.629510 4.467506 3.915152 3.915152 8 C 3.635699 4.679153 5.644868 4.782027 4.782027 9 C 4.770080 5.941801 6.858869 6.070364 6.070364 10 C 6.106026 7.157124 8.132972 7.192517 7.192517 11 C 7.225729 8.386390 9.316167 8.463761 8.463761 12 C 8.497515 9.580799 10.549243 9.599877 9.599877 13 C 8.802958 9.714684 10.742959 9.643200 9.643200 14 C 7.917087 8.683007 9.742717 8.556001 8.556001 15 C 6.539375 7.349568 8.397315 7.263687 7.263687 16 H 5.966455 6.603196 7.678143 6.457912 6.457912 17 H 8.421956 9.029307 10.111857 8.830305 8.830305 18 H 9.861767 10.736189 11.775835 10.636973 10.636973 19 H 9.371435 10.519134 11.458921 10.566584 10.566584 20 H 7.230286 8.515078 9.368257 8.670394 8.670394 21 H 4.897993 6.235793 7.044314 6.464066 6.464066 22 H 3.885699 4.611653 5.663384 4.572291 4.572291 23 O 2.624265 4.114970 4.734156 4.538834 4.538834 24 H 1.089909 2.167133 2.505379 3.069319 2.504512 25 H 1.089909 2.167133 2.505379 2.504512 3.069319 6 7 8 9 10 6 O 0.000000 7 C 1.335049 0.000000 8 C 2.297756 1.467015 0.000000 9 C 3.546306 2.436187 1.338009 0.000000 10 C 4.785353 3.819612 2.488247 1.455966 0.000000 11 C 5.992176 4.885244 3.719081 2.458231 1.399554 12 C 7.203755 6.176280 4.906240 3.742108 2.424436 13 C 7.418344 6.579348 5.171790 4.253113 2.797699 14 C 6.488713 5.837480 4.374189 3.764703 2.416092 15 C 5.117058 4.456593 2.991412 2.502496 1.399034 16 H 4.521873 4.125091 2.703217 2.737114 2.155870 17 H 6.977607 6.498528 5.037246 4.639148 3.395406 18 H 8.465570 7.655147 6.237466 5.336607 3.881215 19 H 8.128036 7.030438 5.842070 4.603257 3.403821 20 H 6.135621 4.903097 3.991090 2.653084 2.149544 21 H 3.902209 2.606464 2.078905 1.085089 2.168026 22 H 2.441594 2.188467 1.083661 2.122670 2.778813 23 O 2.234496 1.201875 2.386500 2.867568 4.323158 24 H 2.071892 2.611310 3.962529 4.962638 6.338082 25 H 2.071892 2.611310 3.962529 4.962638 6.338082 11 12 13 14 15 11 C 0.000000 12 C 1.388691 0.000000 13 C 2.404327 1.389120 0.000000 14 C 2.773524 2.407459 1.393803 0.000000 15 C 2.408160 2.783724 2.410743 1.384925 0.000000 16 H 3.394554 3.867603 3.389779 2.139084 1.083914 17 H 3.857084 3.389625 2.150817 1.083560 2.139554 18 H 3.387596 2.148335 1.083522 2.151793 3.391218 19 H 2.145712 1.083503 2.148660 3.391644 3.867224 20 H 1.084074 2.145408 3.386284 3.857597 3.390305 21 H 2.624699 4.011633 4.814506 4.583827 3.444135 22 H 4.156454 5.146165 5.117881 4.080807 2.737969 23 O 5.126785 6.495624 7.118523 6.569704 5.227198 24 H 7.366355 8.670333 9.067822 8.261897 6.886980 25 H 7.366355 8.670333 9.067822 8.261897 6.886980 16 17 18 19 20 16 H 0.000000 17 H 2.456594 0.000000 18 H 4.281271 2.478149 0.000000 19 H 4.951106 4.287662 2.477858 0.000000 20 H 4.291067 4.941157 4.282591 2.469108 0.000000 21 H 3.804735 5.540897 5.877900 4.680586 2.354389 22 H 2.081787 4.536295 6.126643 6.168550 4.657108 23 O 5.082307 7.343039 8.201670 7.220628 4.883954 24 H 6.398364 8.825292 10.134436 9.493433 7.276714 25 H 6.398364 8.825292 10.134436 9.493433 7.276714 21 22 23 24 25 21 H 0.000000 22 H 3.063071 0.000000 23 O 2.546086 3.302195 0.000000 24 H 4.949147 4.351371 2.584605 0.000000 25 H 4.949147 4.351371 2.584605 1.770249 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560811 4.195167 -0.000000 2 6 0 0.529646 5.252062 -0.000000 3 1 0 0.077928 6.247311 -0.000000 4 1 0 1.152974 5.157956 0.889179 5 1 0 1.152974 5.157956 -0.889179 6 8 0 0.077958 2.899415 -0.000000 7 6 0 -0.758360 1.858777 -0.000000 8 6 0 -0.000000 0.602981 -0.000000 9 6 0 -0.635783 -0.574324 0.000000 10 6 0 -0.002324 -1.885264 0.000000 11 6 0 -0.812942 -3.026162 0.000000 12 6 0 -0.252534 -4.296755 0.000000 13 6 0 1.128746 -4.444131 0.000000 14 6 0 1.945530 -3.314728 -0.000000 15 6 0 1.387296 -2.047293 -0.000000 16 1 0 2.034048 -1.177477 -0.000000 17 1 0 3.023355 -3.426060 -0.000000 18 1 0 1.570378 -5.433566 0.000000 19 1 0 -0.893462 -5.170363 0.000000 20 1 0 -1.890958 -2.911713 0.000000 21 1 0 -1.720818 -0.563480 0.000000 22 1 0 1.081362 0.673530 -0.000000 23 8 0 -1.954907 1.971822 0.000000 24 1 0 -1.191490 4.277018 -0.885125 25 1 0 -1.191490 4.277018 0.885125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8008220 0.2778152 0.2535499 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 704.6460303902 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.95D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.32D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998788 0.000000 0.000000 0.049228 Ang= 5.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.024572813 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0039 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 0.001007120 -0.000000000 0.008207088 2 6 0.000596996 0.000000000 -0.003889618 3 1 -0.000398019 0.000000000 -0.000353915 4 1 -0.000875388 -0.000029084 0.001443034 5 1 -0.000875388 0.000029084 0.001443034 6 8 0.005732527 -0.000000000 0.015074598 7 6 -0.012004507 -0.000000000 -0.000459558 8 6 -0.002668891 0.000000000 -0.004531761 9 6 -0.000994527 -0.000000000 0.002059133 10 6 0.002109870 0.000000000 -0.001817214 11 6 -0.001403403 0.000000000 -0.001013360 12 6 0.000112908 0.000000000 -0.000877368 13 6 -0.001245212 -0.000000000 -0.000399710 14 6 -0.000860603 -0.000000000 0.001177080 15 6 -0.003566239 -0.000000000 0.000306889 16 1 -0.001054985 0.000000000 -0.001210649 17 1 -0.000212854 0.000000000 -0.000171453 18 1 0.000004629 -0.000000000 0.000091253 19 1 -0.000035812 -0.000000000 0.000042060 20 1 0.000235345 -0.000000000 0.000244209 21 1 0.001299825 0.000000000 0.000434726 22 1 0.002565916 0.000000000 0.000110391 23 8 0.011768469 0.000000000 -0.012332679 24 1 0.000381113 0.000262830 -0.001788104 25 1 0.000381113 -0.000262830 -0.001788104 ------------------------------------------------------------------- Cartesian Forces: Max 0.015074598 RMS 0.003394119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018833536 RMS 0.003037388 Search for a local minimum. Step number 3 out of a maximum of 125 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= -8.64D-03 DEPred=-1.19D-02 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4464D-01 Trust test= 7.25D-01 RLast= 2.82D-01 DXMaxT set to 8.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.00279 0.00369 Eigenvalues --- 0.00369 0.01284 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01784 0.01837 0.03293 0.05106 0.05506 Eigenvalues --- 0.05541 0.05651 0.10913 0.13496 0.15748 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16176 0.20808 Eigenvalues --- 0.21988 0.22000 0.22001 0.22389 0.23312 Eigenvalues --- 0.24464 0.25000 0.25574 0.26351 0.28441 Eigenvalues --- 0.28882 0.29295 0.32299 0.32307 0.32637 Eigenvalues --- 0.33559 0.33572 0.34789 0.34809 0.34813 Eigenvalues --- 0.34813 0.34814 0.34814 0.34814 0.35063 Eigenvalues --- 0.37250 0.38239 0.38764 0.41720 0.41791 Eigenvalues --- 0.41859 0.44973 0.64297 0.79457 RFO step: Lambda=-1.58534542D-03 EMin= 2.36825071D-03 Quartic linear search produced a step of -0.17349. Iteration 1 RMS(Cart)= 0.04830088 RMS(Int)= 0.00032808 Iteration 2 RMS(Cart)= 0.00066433 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001726 ClnCor: largest displacement from symmetrization is 6.47D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86972 -0.00131 0.00379 -0.00892 -0.00513 2.86459 R2 2.72998 0.00130 0.00722 -0.00729 -0.00007 2.72992 R3 2.05963 0.00059 0.00144 -0.00065 0.00079 2.06042 R4 2.05963 0.00059 0.00144 -0.00065 0.00079 2.06042 R5 2.06540 -0.00050 -0.00080 -0.00027 -0.00106 2.06434 R6 2.05974 0.00087 0.00327 -0.00240 0.00087 2.06061 R7 2.05974 0.00087 0.00327 -0.00240 0.00087 2.06061 R8 2.52288 0.01883 0.02859 0.01031 0.03890 2.56178 R9 2.77226 0.00693 0.00975 0.00538 0.01513 2.78739 R10 2.27122 0.01690 0.01010 0.00669 0.01679 2.28800 R11 2.52847 0.00263 -0.00389 0.00820 0.00431 2.53278 R12 2.04782 -0.00163 -0.00026 -0.00412 -0.00437 2.04345 R13 2.75138 0.00680 0.01761 -0.00294 0.01467 2.76605 R14 2.05052 0.00064 0.00030 0.00090 0.00121 2.05173 R15 2.64477 0.00193 0.00214 0.00048 0.00263 2.64740 R16 2.64379 0.00473 0.00344 0.00492 0.00836 2.65215 R17 2.62425 0.00104 0.00434 -0.00411 0.00024 2.62448 R18 2.04860 0.00003 0.00056 -0.00084 -0.00028 2.04832 R19 2.62506 0.00063 0.00382 -0.00454 -0.00072 2.62433 R20 2.04752 -0.00004 0.00067 -0.00115 -0.00048 2.04705 R21 2.63391 0.00031 0.00304 -0.00411 -0.00108 2.63283 R22 2.04756 -0.00004 0.00069 -0.00116 -0.00048 2.04708 R23 2.61713 0.00108 0.00508 -0.00477 0.00030 2.61743 R24 2.04763 0.00006 0.00066 -0.00091 -0.00024 2.04739 R25 2.04830 -0.00134 -0.00027 -0.00338 -0.00366 2.04464 A1 1.88256 -0.00081 -0.00125 -0.00130 -0.00251 1.88005 A2 1.94255 0.00151 -0.00380 0.01856 0.01474 1.95728 A3 1.94255 0.00151 -0.00380 0.01856 0.01474 1.95728 A4 1.89992 -0.00044 0.00010 -0.00502 -0.00489 1.89503 A5 1.89992 -0.00044 0.00010 -0.00502 -0.00489 1.89503 A6 1.89551 -0.00140 0.00853 -0.02635 -0.01792 1.87759 A7 1.91450 -0.00070 -0.00311 0.00130 -0.00176 1.91274 A8 1.92896 0.00148 -0.00332 0.01299 0.00969 1.93865 A9 1.92896 0.00148 -0.00332 0.01299 0.00969 1.93865 A10 1.89123 -0.00031 0.00124 -0.00177 -0.00049 1.89074 A11 1.89123 -0.00031 0.00124 -0.00177 -0.00049 1.89074 A12 1.90816 -0.00173 0.00726 -0.02440 -0.01715 1.89101 A13 2.00662 0.00794 0.00251 0.01981 0.02232 2.02893 A14 1.92135 0.00339 0.01727 -0.01264 0.00464 1.92599 A15 2.15357 0.00082 -0.00649 0.01139 0.00490 2.15847 A16 2.20827 -0.00421 -0.01078 0.00124 -0.00954 2.19873 A17 2.10316 0.00086 -0.00345 0.00680 0.00336 2.10652 A18 2.04892 -0.00246 0.00361 -0.01844 -0.01483 2.03409 A19 2.13110 0.00160 -0.00017 0.01164 0.01147 2.14258 A20 2.19631 0.00823 -0.00529 0.04118 0.03589 2.23220 A21 2.05596 -0.00536 0.00209 -0.02562 -0.02353 2.03243 A22 2.03092 -0.00287 0.00320 -0.01556 -0.01236 2.01856 A23 2.07372 -0.00191 -0.00130 -0.00629 -0.00760 2.06613 A24 2.13700 0.00536 0.00019 0.01952 0.01971 2.15670 A25 2.07247 -0.00345 0.00111 -0.01323 -0.01211 2.06036 A26 2.10845 0.00167 -0.00072 0.00745 0.00674 2.11519 A27 2.08277 -0.00118 0.00086 -0.00627 -0.00542 2.07735 A28 2.09196 -0.00049 -0.00013 -0.00118 -0.00132 2.09065 A29 2.09248 0.00053 0.00032 0.00083 0.00115 2.09364 A30 2.09324 -0.00022 0.00013 -0.00061 -0.00048 2.09276 A31 2.09746 -0.00031 -0.00045 -0.00022 -0.00067 2.09679 A32 2.09063 -0.00037 0.00014 -0.00255 -0.00242 2.08821 A33 2.09690 0.00027 -0.00019 0.00186 0.00168 2.09858 A34 2.09565 0.00010 0.00005 0.00068 0.00074 2.09639 A35 2.10059 0.00012 -0.00039 0.00082 0.00042 2.10100 A36 2.09399 -0.00033 -0.00016 -0.00131 -0.00146 2.09253 A37 2.08860 0.00021 0.00055 0.00049 0.00105 2.08965 A38 2.10175 0.00150 -0.00045 0.00667 0.00622 2.10797 A39 2.09408 0.00015 0.00168 0.00026 0.00194 2.09603 A40 2.08735 -0.00166 -0.00123 -0.00693 -0.00817 2.07919 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05736 0.00010 -0.00237 0.00672 0.00433 -1.05302 D3 1.05736 -0.00010 0.00237 -0.00672 -0.00433 1.05302 D4 1.05856 0.00015 0.00281 -0.00396 -0.00112 1.05744 D5 -3.14039 0.00025 0.00045 0.00275 0.00321 -3.13718 D6 -1.02568 0.00005 0.00518 -0.01068 -0.00545 -1.03113 D7 -1.05856 -0.00015 -0.00281 0.00396 0.00112 -1.05744 D8 1.02568 -0.00005 -0.00518 0.01068 0.00545 1.03113 D9 3.14039 -0.00025 -0.00045 -0.00275 -0.00321 3.13718 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 -1.03170 0.00109 -0.00523 0.01869 0.01343 -1.01826 D12 1.03170 -0.00109 0.00523 -0.01869 -0.01343 1.01826 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D22 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D37 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018834 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.195903 0.001800 NO RMS Displacement 0.048507 0.001200 NO Predicted change in Energy=-1.242527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091795 0.000000 -0.168323 2 6 0 -0.133784 -0.000000 1.346972 3 1 0 0.884833 -0.000000 1.741636 4 1 0 -0.648049 0.884113 1.725011 5 1 0 -0.648049 -0.884113 1.725011 6 8 0 -1.455168 0.000000 -0.645936 7 6 0 -1.619039 0.000000 -1.991630 8 6 0 -3.053857 0.000000 -2.333662 9 6 0 -3.452126 0.000000 -3.613411 10 6 0 -4.822184 0.000000 -4.128626 11 6 0 -5.011622 0.000000 -5.516703 12 6 0 -6.286020 0.000000 -6.068717 13 6 0 -7.400585 0.000000 -5.240263 14 6 0 -7.231334 0.000000 -3.857349 15 6 0 -5.960175 0.000000 -3.307244 16 1 0 -5.852195 -0.000000 -2.230666 17 1 0 -8.098068 -0.000000 -3.207274 18 1 0 -8.396725 0.000000 -5.665910 19 1 0 -6.408389 0.000000 -7.145035 20 1 0 -4.143627 0.000000 -6.165919 21 1 0 -2.667654 0.000000 -4.364016 22 1 0 -3.748250 0.000000 -1.504730 23 8 0 -0.699941 0.000000 -2.779792 24 1 0 0.415370 -0.879729 -0.565412 25 1 0 0.415370 0.879729 -0.565412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515877 0.000000 3 H 2.145168 1.092401 0.000000 4 H 2.162357 1.090430 1.769649 0.000000 5 H 2.162357 1.090430 1.769649 1.768226 0.000000 6 O 1.444610 2.391179 3.343068 2.656028 2.656028 7 C 2.378428 3.654073 4.495181 3.941814 3.941814 8 C 3.669128 4.698287 5.667568 4.800249 4.800249 9 C 4.812530 5.967981 6.890989 6.094526 6.094526 10 C 6.169325 7.208555 8.187186 7.243626 7.243626 11 C 7.267039 8.420412 9.351559 8.500873 8.500873 12 C 8.554710 9.635479 10.602959 9.659740 9.659740 13 C 8.896234 9.808062 10.834900 9.741326 9.741326 14 C 8.036288 8.801146 9.860060 8.676637 8.676637 15 C 6.655126 7.457115 8.505605 7.370477 7.370477 16 H 6.118452 6.745348 7.820916 6.596375 6.596375 17 H 8.563622 9.174474 10.255935 8.978411 8.978411 18 H 9.959685 10.837745 11.875145 10.744736 10.744736 19 H 9.411368 10.558639 11.496260 10.613240 10.613240 20 H 7.237989 8.516007 9.370957 8.675684 8.675684 21 H 4.923300 6.247871 7.063933 6.475856 6.475856 22 H 3.893025 4.603973 5.657238 4.563346 4.563346 23 O 2.681345 4.165420 4.791119 4.591035 4.591035 24 H 1.090330 2.175478 2.513322 3.080265 2.525255 25 H 1.090330 2.175478 2.513322 2.525255 3.080265 6 7 8 9 10 6 O 0.000000 7 C 1.355635 0.000000 8 C 2.324699 1.475022 0.000000 9 C 3.576835 2.447525 1.340289 0.000000 10 C 4.844164 3.850570 2.519697 1.463730 0.000000 11 C 6.030982 4.892419 3.736923 2.460600 1.400945 12 C 7.262485 6.197044 4.939384 3.749598 2.430385 13 C 7.513710 6.631734 5.228994 4.270478 2.807827 14 C 6.608878 5.914285 4.446677 3.787073 2.424375 15 C 5.232366 4.536111 3.065053 2.526668 1.403457 16 H 4.673887 4.239900 2.800233 2.769894 2.159438 17 H 7.119591 6.592087 5.119303 4.663660 3.402984 18 H 8.566526 7.709564 6.296834 5.353674 3.891091 19 H 8.171455 7.035300 5.865338 4.605633 3.408045 20 H 6.139872 4.878343 3.984192 2.644517 2.147324 21 H 3.910786 2.593802 2.066758 1.085727 2.167350 22 H 2.448623 2.184173 1.081347 2.129372 2.835166 23 O 2.263561 1.210760 2.395820 2.875663 4.337308 24 H 2.068651 2.635686 3.992013 5.002174 6.395498 25 H 2.068651 2.635686 3.992013 5.002174 6.395498 11 12 13 14 15 11 C 0.000000 12 C 1.388816 0.000000 13 C 2.404905 1.388738 0.000000 14 C 2.771386 2.404947 1.393233 0.000000 15 C 2.404468 2.780632 2.410673 1.385085 0.000000 16 H 3.391844 3.862492 3.384552 2.132633 1.081980 17 H 3.854816 3.386942 2.149308 1.083432 2.140228 18 H 3.388390 2.148798 1.083268 2.151519 3.391177 19 H 2.145325 1.083251 2.147698 3.389117 3.863876 20 H 1.083926 2.144596 3.385944 3.855311 3.387015 21 H 2.612063 3.999822 4.813361 4.591719 3.457957 22 H 4.206191 5.222093 5.224343 4.203176 2.853361 23 O 5.106983 6.482384 7.138106 6.619684 5.286612 24 H 7.398747 8.716015 9.149717 8.371550 6.995652 25 H 7.398747 8.716015 9.149717 8.371550 6.995652 16 17 18 19 20 16 H 0.000000 17 H 2.449022 0.000000 18 H 4.274990 2.476709 0.000000 19 H 4.945743 4.284970 2.478163 0.000000 20 H 4.290154 4.938742 4.282389 2.467349 0.000000 21 H 3.833077 5.552247 5.875133 4.661240 2.329238 22 H 2.225661 4.671142 6.238890 6.236135 4.677928 23 O 5.181434 7.410467 8.220108 7.186217 4.829578 24 H 6.544415 8.957231 10.219689 9.519929 7.274892 25 H 6.544415 8.957231 10.219689 9.519929 7.274892 21 22 23 24 25 21 H 0.000000 22 H 3.056666 0.000000 23 O 2.526195 3.304235 0.000000 24 H 4.970750 4.357978 2.630841 0.000000 25 H 4.970750 4.357978 2.630841 1.759457 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741120 4.218519 -0.000000 2 6 0 0.307440 5.313236 -0.000000 3 1 0 -0.182409 6.289651 -0.000000 4 1 0 0.942370 5.248078 0.884113 5 1 0 0.942370 5.248078 -0.884113 6 8 0 -0.051486 2.949148 -0.000000 7 6 0 -0.833615 1.841890 -0.000000 8 6 0 -0.000000 0.625019 -0.000000 9 6 0 -0.564150 -0.590756 0.000000 10 6 0 0.105192 -1.892481 0.000000 11 6 0 -0.686449 -3.048315 0.000000 12 6 0 -0.112706 -4.313079 0.000000 13 6 0 1.269508 -4.447527 0.000000 14 6 0 2.072641 -3.309074 0.000000 15 6 0 1.500017 -2.047900 0.000000 16 1 0 2.142866 -1.177598 -0.000000 17 1 0 3.151427 -3.409304 0.000000 18 1 0 1.721897 -5.431811 0.000000 19 1 0 -0.744717 -5.192849 0.000000 20 1 0 -1.765593 -2.946601 0.000000 21 1 0 -1.649476 -0.620259 0.000000 22 1 0 1.071166 0.773050 -0.000000 23 8 0 -2.043924 1.874950 -0.000000 24 1 0 -1.383580 4.264793 -0.879729 25 1 0 -1.383580 4.264793 0.879729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8075736 0.2726959 0.2493231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 700.8767300321 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.90D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 9.45D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999822 -0.000000 0.000000 -0.018864 Ang= -2.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025625513 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000422276 -0.000000000 0.001104623 2 6 0.000743323 0.000000000 -0.001740099 3 1 -0.000076293 -0.000000000 0.000055665 4 1 -0.000208573 0.000673403 0.000087993 5 1 -0.000208573 -0.000673403 0.000087993 6 8 -0.000039599 0.000000000 -0.001147218 7 6 -0.000924924 -0.000000000 0.000287426 8 6 -0.001165776 0.000000000 -0.001933370 9 6 -0.000871487 -0.000000000 0.001007699 10 6 0.001353415 -0.000000000 0.000709043 11 6 0.000323833 0.000000000 -0.000710452 12 6 0.000358266 0.000000000 -0.000676167 13 6 -0.000837921 -0.000000000 -0.000317305 14 6 -0.000423482 -0.000000000 0.000612113 15 6 0.000428771 -0.000000000 0.000387869 16 1 0.000374144 -0.000000000 0.000672865 17 1 -0.000012784 -0.000000000 0.000133342 18 1 -0.000107800 -0.000000000 -0.000040659 19 1 0.000114964 0.000000000 -0.000128426 20 1 0.000150416 0.000000000 -0.000150028 21 1 0.000590411 0.000000000 -0.000283773 22 1 -0.000238320 -0.000000000 0.000743084 23 8 0.000321278 -0.000000000 0.001282301 24 1 0.000389494 -0.000762544 -0.000022259 25 1 0.000389494 0.000762544 -0.000022259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933370 RMS 0.000580775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002033930 RMS 0.000536841 Search for a local minimum. Step number 4 out of a maximum of 125 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= -1.05D-03 DEPred=-1.24D-03 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 1.4205D+00 2.6771D-01 Trust test= 8.47D-01 RLast= 8.92D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.00279 0.00369 Eigenvalues --- 0.00369 0.01277 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01775 0.01859 0.03293 0.05058 0.05340 Eigenvalues --- 0.05431 0.05603 0.10816 0.13508 0.15254 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16024 0.16201 0.20720 Eigenvalues --- 0.21952 0.22000 0.22000 0.22203 0.23341 Eigenvalues --- 0.24563 0.24981 0.25690 0.26219 0.28456 Eigenvalues --- 0.29240 0.29556 0.32299 0.32308 0.32794 Eigenvalues --- 0.33559 0.33694 0.34791 0.34805 0.34812 Eigenvalues --- 0.34813 0.34814 0.34814 0.34814 0.35337 Eigenvalues --- 0.38136 0.38224 0.41371 0.41689 0.41791 Eigenvalues --- 0.43575 0.45368 0.65041 0.81165 RFO step: Lambda=-6.78602233D-05 EMin= 2.36825071D-03 Quartic linear search produced a step of -0.10248. Iteration 1 RMS(Cart)= 0.00713156 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 7.03D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86459 -0.00151 0.00053 -0.00502 -0.00450 2.86010 R2 2.72992 0.00042 0.00001 0.00134 0.00134 2.73126 R3 2.06042 0.00080 -0.00008 0.00222 0.00214 2.06257 R4 2.06042 0.00080 -0.00008 0.00222 0.00214 2.06257 R5 2.06434 -0.00005 0.00011 -0.00031 -0.00020 2.06414 R6 2.06061 0.00067 -0.00009 0.00204 0.00195 2.06257 R7 2.06061 0.00067 -0.00009 0.00204 0.00195 2.06257 R8 2.56178 -0.00151 -0.00399 0.00192 -0.00206 2.55972 R9 2.78739 -0.00004 -0.00155 0.00196 0.00041 2.78780 R10 2.28800 -0.00059 -0.00172 0.00162 -0.00010 2.28791 R11 2.53278 -0.00159 -0.00044 -0.00171 -0.00215 2.53063 R12 2.04345 0.00072 0.00045 0.00119 0.00164 2.04509 R13 2.76605 -0.00179 -0.00150 -0.00264 -0.00414 2.76191 R14 2.05173 0.00062 -0.00012 0.00168 0.00156 2.05329 R15 2.64740 0.00085 -0.00027 0.00202 0.00175 2.64915 R16 2.65215 0.00011 -0.00086 0.00127 0.00041 2.65256 R17 2.62448 0.00041 -0.00002 0.00097 0.00095 2.62543 R18 2.04832 0.00021 0.00003 0.00049 0.00052 2.04884 R19 2.62433 0.00121 0.00007 0.00253 0.00261 2.62694 R20 2.04705 0.00011 0.00005 0.00023 0.00028 2.04733 R21 2.63283 0.00116 0.00011 0.00232 0.00243 2.63526 R22 2.04708 0.00012 0.00005 0.00024 0.00029 2.04737 R23 2.61743 0.00059 -0.00003 0.00138 0.00135 2.61878 R24 2.04739 0.00009 0.00002 0.00020 0.00023 2.04762 R25 2.04464 0.00071 0.00037 0.00124 0.00161 2.04626 A1 1.88005 0.00001 0.00026 -0.00094 -0.00069 1.87936 A2 1.95728 -0.00023 -0.00151 -0.00032 -0.00182 1.95546 A3 1.95728 -0.00023 -0.00151 -0.00032 -0.00182 1.95546 A4 1.89503 0.00013 0.00050 0.00036 0.00086 1.89589 A5 1.89503 0.00013 0.00050 0.00036 0.00086 1.89589 A6 1.87759 0.00022 0.00184 0.00090 0.00275 1.88034 A7 1.91274 0.00016 0.00018 -0.00014 0.00004 1.91278 A8 1.93865 -0.00020 -0.00099 0.00010 -0.00090 1.93776 A9 1.93865 -0.00020 -0.00099 0.00010 -0.00090 1.93776 A10 1.89074 -0.00001 0.00005 -0.00038 -0.00033 1.89041 A11 1.89074 -0.00001 0.00005 -0.00038 -0.00033 1.89041 A12 1.89101 0.00026 0.00176 0.00068 0.00244 1.89345 A13 2.02893 -0.00146 -0.00229 -0.00273 -0.00502 2.02391 A14 1.92599 0.00136 -0.00048 0.00630 0.00582 1.93181 A15 2.15847 -0.00203 -0.00050 -0.00693 -0.00744 2.15104 A16 2.19873 0.00067 0.00098 0.00063 0.00161 2.20034 A17 2.10652 -0.00069 -0.00034 -0.00272 -0.00306 2.10345 A18 2.03409 0.00004 0.00152 -0.00178 -0.00026 2.03383 A19 2.14258 0.00065 -0.00118 0.00450 0.00333 2.14591 A20 2.23220 -0.00096 -0.00368 0.00033 -0.00335 2.22885 A21 2.03243 0.00027 0.00241 -0.00192 0.00049 2.03292 A22 2.01856 0.00069 0.00127 0.00159 0.00286 2.02141 A23 2.06613 0.00072 0.00078 0.00138 0.00216 2.06829 A24 2.15670 -0.00134 -0.00202 -0.00203 -0.00405 2.15265 A25 2.06036 0.00063 0.00124 0.00065 0.00189 2.06225 A26 2.11519 -0.00030 -0.00069 -0.00042 -0.00111 2.11408 A27 2.07735 0.00018 0.00056 0.00018 0.00074 2.07809 A28 2.09065 0.00012 0.00013 0.00024 0.00037 2.09102 A29 2.09364 -0.00007 -0.00012 0.00007 -0.00005 2.09359 A30 2.09276 -0.00010 0.00005 -0.00072 -0.00067 2.09210 A31 2.09679 0.00017 0.00007 0.00065 0.00072 2.09750 A32 2.08821 0.00002 0.00025 0.00001 0.00026 2.08848 A33 2.09858 -0.00000 -0.00017 0.00006 -0.00011 2.09847 A34 2.09639 -0.00001 -0.00008 -0.00007 -0.00015 2.09624 A35 2.10100 -0.00010 -0.00004 -0.00028 -0.00032 2.10068 A36 2.09253 0.00015 0.00015 0.00052 0.00067 2.09320 A37 2.08965 -0.00005 -0.00011 -0.00024 -0.00035 2.08930 A38 2.10797 -0.00017 -0.00064 -0.00004 -0.00068 2.10730 A39 2.09603 -0.00023 -0.00020 -0.00088 -0.00108 2.09495 A40 2.07919 0.00040 0.00084 0.00092 0.00176 2.08094 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05302 -0.00003 -0.00044 -0.00050 -0.00094 -1.05397 D3 1.05302 0.00003 0.00044 0.00050 0.00094 1.05397 D4 1.05744 -0.00003 0.00011 0.00036 0.00047 1.05791 D5 -3.13718 -0.00006 -0.00033 -0.00014 -0.00047 -3.13765 D6 -1.03113 0.00000 0.00056 0.00086 0.00141 -1.02972 D7 -1.05744 0.00003 -0.00011 -0.00036 -0.00047 -1.05791 D8 1.03113 -0.00000 -0.00056 -0.00086 -0.00141 1.02972 D9 3.13718 0.00006 0.00033 0.00014 0.00047 3.13765 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01826 -0.00020 -0.00138 -0.00073 -0.00211 -1.02037 D12 1.01826 0.00020 0.00138 0.00073 0.00211 1.02037 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D19 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D43 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.025587 0.001800 NO RMS Displacement 0.007134 0.001200 NO Predicted change in Energy=-4.634718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095798 0.000000 -0.170802 2 6 0 -0.127614 -0.000000 1.342362 3 1 0 0.893500 -0.000000 1.730218 4 1 0 -0.639148 0.885730 1.723290 5 1 0 -0.639148 -0.885730 1.723290 6 8 0 -1.463325 0.000000 -0.638585 7 6 0 -1.630227 0.000000 -1.982807 8 6 0 -3.064060 0.000000 -2.329869 9 6 0 -3.453624 0.000000 -3.611103 10 6 0 -4.819984 0.000000 -4.129901 11 6 0 -5.008123 0.000000 -5.519089 12 6 0 -6.283030 0.000000 -6.071193 13 6 0 -7.398590 0.000000 -5.241765 14 6 0 -7.229359 0.000000 -3.857552 15 6 0 -5.957438 0.000000 -3.307405 16 1 0 -5.847273 -0.000000 -2.230190 17 1 0 -8.095837 -0.000000 -3.206938 18 1 0 -8.394879 0.000000 -5.667450 19 1 0 -6.404791 0.000000 -7.147730 20 1 0 -4.139722 0.000000 -6.168221 21 1 0 -2.664032 0.000000 -4.357522 22 1 0 -3.761669 0.000000 -1.502504 23 8 0 -0.707175 0.000000 -2.766252 24 1 0 0.409142 -0.881529 -0.569841 25 1 0 0.409142 0.881529 -0.569841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513498 0.000000 3 H 2.143032 1.092294 0.000000 4 H 2.160400 1.091462 1.770191 0.000000 5 H 2.160400 1.091462 1.770191 1.771460 0.000000 6 O 1.445320 2.389199 3.341534 2.653721 2.653721 7 C 2.374412 3.648916 4.489516 3.937246 3.937246 8 C 3.670442 4.701913 5.669796 4.805498 4.805498 9 C 4.807355 5.966502 6.886740 6.096026 6.096026 10 C 6.163797 7.208605 8.184430 7.247327 7.247327 11 C 7.261894 8.420146 9.347813 8.504381 8.504381 12 C 8.549646 9.635867 10.600217 9.663947 9.663947 13 C 8.890750 9.809068 10.833619 9.746105 9.746105 14 C 8.029932 8.801924 9.859209 8.681082 8.681082 15 C 6.648090 7.457021 8.503705 7.374050 7.374050 16 H 6.109053 6.743709 7.818110 6.598415 6.598415 17 H 8.556795 9.175440 10.255910 8.982977 8.982977 18 H 9.954289 10.839055 11.874320 10.749833 10.749833 19 H 9.406429 10.558627 11.492737 10.617069 10.617069 20 H 7.233420 8.515038 9.365825 8.678392 8.678392 21 H 4.911664 6.238756 7.051000 6.470003 6.470003 22 H 3.900261 4.615150 5.667547 4.576068 4.576068 23 O 2.666486 4.149289 4.772882 4.576585 4.576585 24 H 1.091462 2.172952 2.510372 3.079053 2.521384 25 H 1.091462 2.172952 2.510372 2.521384 3.079053 6 7 8 9 10 6 O 0.000000 7 C 1.354544 0.000000 8 C 2.328689 1.475238 0.000000 9 C 3.577311 2.444611 1.339149 0.000000 10 C 4.843186 3.845070 2.514635 1.461537 0.000000 11 C 6.031990 4.890344 3.735038 2.461072 1.401869 12 C 7.262423 6.193825 4.935512 3.749344 2.430867 13 C 7.511101 6.625317 5.221810 4.268702 2.808105 14 C 6.603703 5.904654 4.436613 3.783769 2.424719 15 C 5.226820 4.525407 3.054049 2.522165 1.403674 16 H 4.663925 4.224295 2.784997 2.763417 2.159682 17 H 7.112429 6.580472 5.107645 4.659774 3.403392 18 H 8.563639 7.703058 6.289442 5.352061 3.891520 19 H 8.172335 7.033697 5.862787 4.606204 3.408651 20 H 6.143288 4.880088 3.986226 2.647562 2.148838 21 H 3.907965 2.589985 2.066736 1.086553 2.167935 22 H 2.455349 2.184887 1.082215 2.130981 2.832534 23 O 2.258038 1.210708 2.396943 2.873457 4.332983 24 H 2.070737 2.632982 3.992233 4.994730 6.387087 25 H 2.070737 2.632982 3.992233 4.994730 6.387087 11 12 13 14 15 11 C 0.000000 12 C 1.389319 0.000000 13 C 2.406500 1.390117 0.000000 14 C 2.773913 2.407435 1.394520 0.000000 15 C 2.406812 2.782900 2.412192 1.385801 0.000000 16 H 3.394264 3.865642 3.387650 2.135058 1.082834 17 H 3.857463 3.389724 2.150971 1.083551 2.140758 18 H 3.390004 2.150096 1.083420 2.152712 3.392776 19 H 2.145496 1.083401 2.149497 3.391929 3.866293 20 H 1.084201 2.145503 3.387999 3.858114 3.389448 21 H 2.616104 4.004225 4.816423 4.592622 3.456771 22 H 4.205544 5.218254 5.216251 4.191793 2.842370 23 O 5.106492 6.481728 7.134648 6.612853 5.278078 24 H 7.390460 8.707878 9.141370 8.362585 6.986035 25 H 7.390460 8.707878 9.141370 8.362585 6.986035 16 17 18 19 20 16 H 0.000000 17 H 2.451546 0.000000 18 H 4.278441 2.478617 0.000000 19 H 4.949043 4.288296 2.480258 0.000000 20 H 4.292298 4.941664 4.284522 2.467787 0.000000 21 H 3.828650 5.552329 5.878649 4.666748 2.335872 22 H 2.208907 4.657264 6.230041 6.233351 4.681008 23 O 5.167975 7.401793 8.216918 7.187501 4.832781 24 H 6.532731 8.947963 10.211439 9.511856 7.267126 25 H 6.532731 8.947963 10.211439 9.511856 7.267126 21 22 23 24 25 21 H 0.000000 22 H 3.058747 0.000000 23 O 2.522187 3.305600 0.000000 24 H 4.956613 4.363785 2.616769 0.000000 25 H 4.956613 4.363785 2.616769 1.763057 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796219 4.203886 -0.000000 2 6 0 0.229093 5.317174 -0.000000 3 1 0 -0.279691 6.283738 -0.000000 4 1 0 0.864676 5.264187 0.885730 5 1 0 0.864676 5.264187 -0.885730 6 8 0 -0.080645 2.948137 -0.000000 7 6 0 -0.845177 1.829978 -0.000000 8 6 0 -0.000000 0.620845 -0.000000 9 6 0 -0.555925 -0.597460 0.000000 10 6 0 0.125010 -1.890681 0.000000 11 6 0 -0.653361 -3.056603 0.000000 12 6 0 -0.063026 -4.314264 0.000000 13 6 0 1.322197 -4.430797 0.000000 14 6 0 2.111451 -3.281117 -0.000000 15 6 0 1.522059 -2.026899 -0.000000 16 1 0 2.152410 -1.146453 -0.000000 17 1 0 3.191605 -3.366847 -0.000000 18 1 0 1.787335 -5.409289 0.000000 19 1 0 -0.684236 -5.201877 0.000000 20 1 0 -1.733976 -2.968490 0.000000 21 1 0 -1.641849 -0.634436 0.000000 22 1 0 1.070541 0.779379 -0.000000 23 8 0 -2.055655 1.853573 0.000000 24 1 0 -1.438846 4.238931 -0.881529 25 1 0 -1.438846 4.238931 0.881529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8235788 0.2728499 0.2495805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.1541464605 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.93D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 9.19D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999981 -0.000000 0.000000 -0.006142 Ang= -0.70 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.025671681 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000026725 -0.000000000 0.000432499 2 6 0.000102453 0.000000000 -0.000321500 3 1 -0.000003509 -0.000000000 0.000120468 4 1 -0.000008404 -0.000012759 0.000085533 5 1 -0.000008404 0.000012759 0.000085533 6 8 -0.000314193 0.000000000 -0.000469970 7 6 -0.000004523 -0.000000000 0.000382112 8 6 0.000061938 0.000000000 -0.000137900 9 6 -0.000209861 -0.000000000 0.000060264 10 6 0.000259738 0.000000000 -0.000063089 11 6 -0.000184121 0.000000000 -0.000087656 12 6 0.000022998 -0.000000000 0.000125802 13 6 0.000056288 -0.000000000 0.000028695 14 6 0.000054450 0.000000000 -0.000030635 15 6 -0.000148700 -0.000000000 -0.000052191 16 1 0.000087057 0.000000000 0.000015717 17 1 -0.000001606 0.000000000 -0.000015713 18 1 0.000010936 -0.000000000 0.000006598 19 1 0.000000572 -0.000000000 0.000003814 20 1 0.000015866 -0.000000000 0.000026001 21 1 0.000164168 -0.000000000 0.000093062 22 1 0.000106772 -0.000000000 0.000169961 23 8 -0.000055305 0.000000000 -0.000271012 24 1 0.000011058 0.000053904 -0.000093196 25 1 0.000011058 -0.000053904 -0.000093196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469970 RMS 0.000127254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418995 RMS 0.000095278 Search for a local minimum. Step number 5 out of a maximum of 125 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= -4.62D-05 DEPred=-4.63D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 1.4205D+00 5.3803D-02 Trust test= 9.96D-01 RLast= 1.79D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00244 0.00279 0.00369 Eigenvalues --- 0.00369 0.01278 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01773 0.01863 0.03293 0.05071 0.05333 Eigenvalues --- 0.05437 0.05610 0.10785 0.13502 0.14506 Eigenvalues --- 0.15879 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16044 0.16170 0.20409 Eigenvalues --- 0.21600 0.21993 0.22000 0.22176 0.23354 Eigenvalues --- 0.24476 0.25671 0.25895 0.27082 0.28782 Eigenvalues --- 0.29171 0.30458 0.32299 0.32430 0.32607 Eigenvalues --- 0.33559 0.33819 0.34752 0.34803 0.34813 Eigenvalues --- 0.34813 0.34814 0.34814 0.34840 0.35185 Eigenvalues --- 0.38069 0.38233 0.40927 0.41663 0.41786 Eigenvalues --- 0.42501 0.46663 0.64451 0.82133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.61561265D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97824 0.02176 Iteration 1 RMS(Cart)= 0.00112690 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.09D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86010 -0.00003 0.00010 -0.00059 -0.00049 2.85960 R2 2.73126 0.00014 -0.00003 0.00046 0.00043 2.73169 R3 2.06257 -0.00000 -0.00005 0.00016 0.00011 2.06268 R4 2.06257 -0.00000 -0.00005 0.00016 0.00011 2.06268 R5 2.06414 0.00004 0.00000 0.00009 0.00010 2.06423 R6 2.06257 0.00002 -0.00004 0.00021 0.00016 2.06273 R7 2.06257 0.00002 -0.00004 0.00021 0.00016 2.06273 R8 2.55972 -0.00028 0.00004 -0.00090 -0.00085 2.55886 R9 2.78780 -0.00032 -0.00001 -0.00099 -0.00100 2.78680 R10 2.28791 0.00013 0.00000 0.00020 0.00020 2.28811 R11 2.53063 -0.00014 0.00005 -0.00028 -0.00023 2.53039 R12 2.04509 0.00006 -0.00004 0.00026 0.00022 2.04531 R13 2.76191 -0.00015 0.00009 -0.00089 -0.00079 2.76111 R14 2.05329 0.00006 -0.00003 0.00030 0.00026 2.05355 R15 2.64915 -0.00000 -0.00004 0.00014 0.00011 2.64926 R16 2.65256 -0.00001 -0.00001 0.00007 0.00006 2.65262 R17 2.62543 -0.00009 -0.00002 -0.00019 -0.00022 2.62522 R18 2.04884 -0.00000 -0.00001 0.00003 0.00001 2.04886 R19 2.62694 -0.00007 -0.00006 -0.00000 -0.00006 2.62688 R20 2.04733 -0.00000 -0.00001 -0.00000 -0.00001 2.04732 R21 2.63526 -0.00009 -0.00005 -0.00007 -0.00012 2.63514 R22 2.04737 -0.00001 -0.00001 -0.00003 -0.00003 2.04733 R23 2.61878 -0.00009 -0.00003 -0.00016 -0.00019 2.61860 R24 2.04762 -0.00001 -0.00000 -0.00002 -0.00002 2.04759 R25 2.04626 0.00002 -0.00004 0.00016 0.00013 2.04639 A1 1.87936 0.00016 0.00002 0.00084 0.00086 1.88022 A2 1.95546 0.00004 0.00004 0.00051 0.00055 1.95601 A3 1.95546 0.00004 0.00004 0.00051 0.00055 1.95601 A4 1.89589 -0.00009 -0.00002 -0.00042 -0.00044 1.89545 A5 1.89589 -0.00009 -0.00002 -0.00042 -0.00044 1.89545 A6 1.88034 -0.00007 -0.00006 -0.00107 -0.00113 1.87921 A7 1.91278 0.00013 -0.00000 0.00092 0.00092 1.91370 A8 1.93776 0.00007 0.00002 0.00046 0.00048 1.93823 A9 1.93776 0.00007 0.00002 0.00046 0.00048 1.93823 A10 1.89041 -0.00010 0.00001 -0.00057 -0.00057 1.88985 A11 1.89041 -0.00010 0.00001 -0.00057 -0.00057 1.88985 A12 1.89345 -0.00009 -0.00005 -0.00076 -0.00081 1.89265 A13 2.02391 0.00018 0.00011 0.00055 0.00066 2.02457 A14 1.93181 -0.00028 -0.00013 -0.00075 -0.00088 1.93093 A15 2.15104 0.00042 0.00016 0.00114 0.00130 2.15234 A16 2.20034 -0.00014 -0.00004 -0.00039 -0.00043 2.19991 A17 2.10345 -0.00016 0.00007 -0.00087 -0.00080 2.10265 A18 2.03383 -0.00012 0.00001 -0.00106 -0.00105 2.03277 A19 2.14591 0.00027 -0.00007 0.00193 0.00186 2.14776 A20 2.22885 0.00001 0.00007 0.00024 0.00031 2.22916 A21 2.03292 -0.00019 -0.00001 -0.00142 -0.00143 2.03149 A22 2.02141 0.00018 -0.00006 0.00118 0.00112 2.02253 A23 2.06829 0.00024 -0.00005 0.00105 0.00100 2.06929 A24 2.15265 -0.00021 0.00009 -0.00094 -0.00085 2.15180 A25 2.06225 -0.00004 -0.00004 -0.00011 -0.00016 2.06209 A26 2.11408 -0.00002 0.00002 -0.00010 -0.00008 2.11400 A27 2.07809 -0.00002 -0.00002 -0.00015 -0.00017 2.07792 A28 2.09102 0.00004 -0.00001 0.00026 0.00025 2.09127 A29 2.09359 0.00003 0.00000 0.00015 0.00015 2.09374 A30 2.09210 -0.00002 0.00001 -0.00014 -0.00012 2.09197 A31 2.09750 -0.00002 -0.00002 -0.00001 -0.00003 2.09748 A32 2.08848 0.00001 -0.00001 0.00001 0.00000 2.08848 A33 2.09847 -0.00000 0.00000 0.00001 0.00002 2.09848 A34 2.09624 -0.00001 0.00000 -0.00002 -0.00002 2.09622 A35 2.10068 -0.00002 0.00001 -0.00013 -0.00013 2.10056 A36 2.09320 -0.00000 -0.00001 0.00001 -0.00000 2.09320 A37 2.08930 0.00002 0.00001 0.00012 0.00013 2.08943 A38 2.10730 0.00004 0.00001 0.00019 0.00021 2.10750 A39 2.09495 -0.00011 0.00002 -0.00072 -0.00069 2.09425 A40 2.08094 0.00007 -0.00004 0.00052 0.00049 2.08143 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05397 0.00001 0.00002 0.00017 0.00019 -1.05378 D3 1.05397 -0.00001 -0.00002 -0.00017 -0.00019 1.05378 D4 1.05791 -0.00001 -0.00001 -0.00033 -0.00034 1.05757 D5 -3.13765 -0.00000 0.00001 -0.00016 -0.00015 -3.13780 D6 -1.02972 -0.00002 -0.00003 -0.00050 -0.00053 -1.03025 D7 -1.05791 0.00001 0.00001 0.00033 0.00034 -1.05757 D8 1.02972 0.00002 0.00003 0.00050 0.00053 1.03025 D9 3.13765 0.00000 -0.00001 0.00016 0.00015 3.13780 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02037 0.00009 0.00005 0.00087 0.00091 -1.01946 D12 1.02037 -0.00009 -0.00005 -0.00087 -0.00091 1.01946 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D43 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D48 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.004300 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-2.307836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096753 0.000000 -0.170906 2 6 0 -0.128649 -0.000000 1.341994 3 1 0 0.892133 -0.000000 1.730866 4 1 0 -0.640331 0.885542 1.723407 5 1 0 -0.640331 -0.885542 1.723407 6 8 0 -1.464066 0.000000 -0.640011 7 6 0 -1.630569 0.000000 -1.983827 8 6 0 -3.064104 0.000000 -2.329873 9 6 0 -3.453401 0.000000 -3.611058 10 6 0 -4.819112 0.000000 -4.130379 11 6 0 -5.007970 0.000000 -5.519526 12 6 0 -6.283099 0.000000 -6.070831 13 6 0 -7.398267 0.000000 -5.240929 14 6 0 -7.228439 0.000000 -3.856852 15 6 0 -5.956298 0.000000 -3.307459 16 1 0 -5.844997 -0.000000 -2.230292 17 1 0 -8.094625 -0.000000 -3.205867 18 1 0 -8.394735 0.000000 -5.666150 19 1 0 -6.405365 0.000000 -7.147307 20 1 0 -4.139786 0.000000 -6.168962 21 1 0 -2.662506 0.000000 -4.356299 22 1 0 -3.760402 0.000000 -1.501249 23 8 0 -0.708258 0.000000 -2.768310 24 1 0 0.408435 -0.881213 -0.570492 25 1 0 0.408435 0.881213 -0.570492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513236 0.000000 3 H 2.143509 1.092345 0.000000 4 H 2.160575 1.091549 1.769940 0.000000 5 H 2.160575 1.091549 1.769940 1.771084 0.000000 6 O 1.445547 2.389913 3.342564 2.654895 2.654895 7 C 2.374716 3.649226 4.490320 3.938063 3.938063 8 C 3.669647 4.701011 5.669339 4.804990 4.804990 9 C 4.806426 5.965459 6.886205 6.095413 6.095413 10 C 6.162638 7.207449 8.183674 7.246599 7.246599 11 C 7.261390 8.419515 9.347695 8.504148 8.504148 12 C 8.548684 9.634689 10.599548 9.663082 9.663082 13 C 8.889165 9.807254 10.832205 9.744530 9.744530 14 C 8.027897 8.799717 9.857296 8.679091 8.679091 15 C 6.646220 7.455127 8.502102 7.372469 7.372469 16 H 6.106012 6.740762 7.815350 6.595791 6.595791 17 H 8.554353 9.172776 10.253446 8.980447 8.980447 18 H 9.952599 10.837079 11.872732 10.748047 10.748047 19 H 9.405783 10.557718 11.492408 10.616466 10.616466 20 H 7.233450 8.514910 9.366296 8.678701 8.678701 21 H 4.909237 6.236263 7.049045 6.468091 6.468091 22 H 3.897709 4.612338 5.665038 4.573558 4.573558 23 O 2.668417 4.150970 4.775336 4.578681 4.578681 24 H 1.091522 2.173154 2.511324 3.079498 2.522281 25 H 1.091522 2.173154 2.511324 2.522281 3.079498 6 7 8 9 10 6 O 0.000000 7 C 1.354092 0.000000 8 C 2.327177 1.474710 0.000000 9 C 3.575552 2.443480 1.339025 0.000000 10 C 4.841385 3.843760 2.514335 1.461117 0.000000 11 C 6.030665 4.889581 3.735305 2.461490 1.401926 12 C 7.260639 6.192708 4.935251 3.749356 2.430763 13 C 7.508874 6.623825 5.221037 4.268308 2.808089 14 C 6.601216 5.902911 4.435465 3.783031 2.424803 15 C 5.224503 4.523708 3.052943 2.521243 1.403705 16 H 4.660638 4.221629 2.782676 2.761566 2.159345 17 H 7.109707 6.578556 5.106223 4.658878 3.403484 18 H 8.561323 7.701522 6.288591 5.351653 3.891487 19 H 8.170761 7.032795 5.862738 4.606425 3.408526 20 H 6.142375 4.879705 3.986941 2.648395 2.148791 21 H 3.904748 2.587183 2.065838 1.086692 2.168408 22 H 2.452527 2.183819 1.082334 2.132028 2.834288 23 O 2.258518 1.210814 2.396296 2.871591 4.330630 24 H 2.070659 2.632791 3.991301 4.993531 6.385654 25 H 2.070659 2.632791 3.991301 4.993531 6.385654 11 12 13 14 15 11 C 0.000000 12 C 1.389205 0.000000 13 C 2.406478 1.390086 0.000000 14 C 2.773980 2.407358 1.394458 0.000000 15 C 2.406775 2.782629 2.411966 1.385703 0.000000 16 H 3.394065 3.865446 3.387711 2.135324 1.082902 17 H 3.857520 3.389638 2.150905 1.083541 2.140739 18 H 3.389938 2.150064 1.083403 2.152628 3.392551 19 H 2.145317 1.083397 2.149449 3.391835 3.866018 20 H 1.084209 2.145557 3.388059 3.858189 3.389382 21 H 2.618071 4.006034 4.817677 4.593168 3.456752 22 H 4.207490 5.219682 5.217209 4.192391 2.843300 23 O 5.104577 6.479621 7.132325 6.610422 5.275662 24 H 7.389649 8.706715 9.139700 8.360534 6.984078 25 H 7.389649 8.706715 9.139700 8.360534 6.984078 16 17 18 19 20 16 H 0.000000 17 H 2.452055 0.000000 18 H 4.278585 2.478519 0.000000 19 H 4.948843 4.288187 2.480206 0.000000 20 H 4.291953 4.941728 4.284555 2.467794 0.000000 21 H 3.827291 5.552604 5.879980 4.668910 2.338398 22 H 2.208402 4.657383 6.230847 6.234886 4.683105 23 O 5.164838 7.399316 8.214585 7.185586 4.831130 24 H 6.529692 8.945600 10.209705 9.510988 7.266754 25 H 6.529692 8.945600 10.209705 9.510988 7.266754 21 22 23 24 25 21 H 0.000000 22 H 3.058870 0.000000 23 O 2.518093 3.304697 0.000000 24 H 4.953741 4.361427 2.618004 0.000000 25 H 4.953741 4.361427 2.618004 1.762426 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796562 4.203226 -0.000000 2 6 0 0.228338 5.316538 -0.000000 3 1 0 -0.279784 6.283508 -0.000000 4 1 0 0.864367 5.263987 0.885542 5 1 0 0.864367 5.263987 -0.885542 6 8 0 -0.081687 2.946819 -0.000000 7 6 0 -0.845950 1.829024 -0.000000 8 6 0 -0.000000 0.621076 -0.000000 9 6 0 -0.555768 -0.597165 0.000000 10 6 0 0.124682 -1.890165 0.000000 11 6 0 -0.652812 -3.056741 0.000000 12 6 0 -0.061445 -4.313792 0.000000 13 6 0 1.323830 -4.429339 0.000000 14 6 0 2.112238 -3.279155 0.000000 15 6 0 1.521847 -2.025515 0.000000 16 1 0 2.151078 -1.144184 -0.000000 17 1 0 3.192442 -3.364125 0.000000 18 1 0 1.789670 -5.407478 0.000000 19 1 0 -0.681998 -5.201859 0.000000 20 1 0 -1.733488 -2.969288 0.000000 21 1 0 -1.641879 -0.632686 0.000000 22 1 0 1.070348 0.781708 -0.000000 23 8 0 -2.056565 1.851027 0.000000 24 1 0 -1.439745 4.237853 -0.881213 25 1 0 -1.439745 4.237853 0.881213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8226872 0.2729782 0.2496805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.2265416003 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.93D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 9.18D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000151 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -577.025674068 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000074721 -0.000000000 0.000042200 2 6 -0.000037226 0.000000000 -0.000054633 3 1 -0.000000732 -0.000000000 0.000008948 4 1 0.000010142 -0.000014943 0.000010614 5 1 0.000010142 0.000014943 0.000010614 6 8 0.000004803 0.000000000 -0.000039547 7 6 0.000073907 -0.000000000 0.000106332 8 6 -0.000135025 -0.000000000 -0.000021025 9 6 -0.000017134 0.000000000 -0.000056492 10 6 -0.000025697 0.000000000 -0.000104767 11 6 -0.000018645 -0.000000000 0.000021875 12 6 -0.000014683 -0.000000000 0.000038559 13 6 0.000031143 0.000000000 0.000005544 14 6 0.000012657 0.000000000 -0.000004948 15 6 -0.000052030 -0.000000000 0.000029088 16 1 0.000016480 0.000000000 -0.000026995 17 1 -0.000004843 0.000000000 -0.000006314 18 1 0.000002364 0.000000000 -0.000003493 19 1 -0.000007239 -0.000000000 -0.000001475 20 1 0.000003274 -0.000000000 0.000009970 21 1 0.000022568 -0.000000000 0.000056935 22 1 0.000038774 0.000000000 -0.000001139 23 8 0.000048540 0.000000000 -0.000008826 24 1 -0.000018131 0.000023476 -0.000005512 25 1 -0.000018131 -0.000023476 -0.000005512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135025 RMS 0.000033240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158806 RMS 0.000023907 Search for a local minimum. Step number 6 out of a maximum of 125 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= -2.39D-06 DEPred=-2.31D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-03 DXNew= 1.4205D+00 1.5221D-02 Trust test= 1.03D+00 RLast= 5.07D-03 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00244 0.00279 0.00369 Eigenvalues --- 0.00369 0.01278 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01771 0.01865 0.03293 0.05063 0.05345 Eigenvalues --- 0.05433 0.05602 0.10140 0.12902 0.13507 Eigenvalues --- 0.15874 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16023 0.16054 0.16182 0.20630 Eigenvalues --- 0.21650 0.22000 0.22030 0.22214 0.23366 Eigenvalues --- 0.24280 0.25634 0.25888 0.27040 0.28766 Eigenvalues --- 0.29704 0.32233 0.32299 0.32390 0.33559 Eigenvalues --- 0.33681 0.34216 0.34791 0.34812 0.34813 Eigenvalues --- 0.34814 0.34814 0.34823 0.35024 0.35506 Eigenvalues --- 0.38092 0.38333 0.40870 0.41688 0.41804 Eigenvalues --- 0.43051 0.46333 0.65271 0.81464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.70791211D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13128 -0.12016 -0.01111 Iteration 1 RMS(Cart)= 0.00021160 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.36D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85960 -0.00002 -0.00011 -0.00004 -0.00016 2.85944 R2 2.73169 0.00002 0.00007 0.00002 0.00009 2.73178 R3 2.06268 -0.00003 0.00004 -0.00010 -0.00006 2.06262 R4 2.06268 -0.00003 0.00004 -0.00010 -0.00006 2.06262 R5 2.06423 0.00000 0.00001 0.00000 0.00001 2.06425 R6 2.06273 -0.00001 0.00004 -0.00007 -0.00002 2.06270 R7 2.06273 -0.00001 0.00004 -0.00007 -0.00002 2.06270 R8 2.55886 -0.00003 -0.00014 -0.00007 -0.00020 2.55866 R9 2.78680 0.00016 -0.00013 0.00062 0.00049 2.78729 R10 2.28811 0.00004 0.00003 0.00004 0.00006 2.28817 R11 2.53039 0.00006 -0.00005 0.00012 0.00007 2.53046 R12 2.04531 -0.00003 0.00005 -0.00010 -0.00005 2.04526 R13 2.76111 0.00007 -0.00015 0.00029 0.00014 2.76125 R14 2.05355 -0.00002 0.00005 -0.00009 -0.00004 2.05351 R15 2.64926 -0.00004 0.00003 -0.00013 -0.00009 2.64916 R16 2.65262 0.00002 0.00001 0.00005 0.00007 2.65268 R17 2.62522 -0.00001 -0.00002 -0.00002 -0.00004 2.62518 R18 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R19 2.62688 -0.00003 0.00002 -0.00010 -0.00008 2.62680 R20 2.04732 0.00000 0.00000 0.00000 0.00001 2.04733 R21 2.63514 -0.00003 0.00001 -0.00007 -0.00006 2.63508 R22 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 R23 2.61860 -0.00002 -0.00001 -0.00005 -0.00006 2.61854 R24 2.04759 0.00000 -0.00000 -0.00000 -0.00000 2.04759 R25 2.04639 -0.00003 0.00003 -0.00009 -0.00006 2.04633 A1 1.88022 -0.00001 0.00010 -0.00011 -0.00001 1.88021 A2 1.95601 0.00002 0.00005 0.00013 0.00018 1.95619 A3 1.95601 0.00002 0.00005 0.00013 0.00018 1.95619 A4 1.89545 -0.00001 -0.00005 -0.00007 -0.00012 1.89533 A5 1.89545 -0.00001 -0.00005 -0.00007 -0.00012 1.89533 A6 1.87921 -0.00001 -0.00012 -0.00001 -0.00013 1.87908 A7 1.91370 0.00000 0.00012 -0.00004 0.00008 1.91378 A8 1.93823 0.00002 0.00005 0.00011 0.00016 1.93839 A9 1.93823 0.00002 0.00005 0.00011 0.00016 1.93839 A10 1.88985 -0.00001 -0.00008 -0.00006 -0.00014 1.88971 A11 1.88985 -0.00001 -0.00008 -0.00006 -0.00014 1.88971 A12 1.89265 -0.00002 -0.00008 -0.00006 -0.00014 1.89250 A13 2.02457 -0.00000 0.00003 -0.00004 -0.00000 2.02457 A14 1.93093 0.00003 -0.00005 0.00013 0.00008 1.93101 A15 2.15234 -0.00004 0.00009 -0.00022 -0.00014 2.15221 A16 2.19991 0.00001 -0.00004 0.00009 0.00005 2.19996 A17 2.10265 0.00002 -0.00014 0.00017 0.00003 2.10268 A18 2.03277 -0.00004 -0.00014 -0.00018 -0.00032 2.03245 A19 2.14776 0.00002 0.00028 0.00001 0.00029 2.14805 A20 2.22916 0.00002 0.00000 0.00012 0.00013 2.22929 A21 2.03149 -0.00007 -0.00018 -0.00035 -0.00053 2.03096 A22 2.02253 0.00005 0.00018 0.00022 0.00040 2.02294 A23 2.06929 0.00004 0.00016 0.00010 0.00025 2.06954 A24 2.15180 -0.00004 -0.00016 -0.00008 -0.00023 2.15157 A25 2.06209 -0.00001 0.00000 -0.00002 -0.00002 2.06207 A26 2.11400 -0.00001 -0.00002 -0.00002 -0.00004 2.11396 A27 2.07792 -0.00001 -0.00001 -0.00004 -0.00006 2.07786 A28 2.09127 0.00001 0.00004 0.00006 0.00010 2.09137 A29 2.09374 0.00001 0.00002 0.00003 0.00005 2.09379 A30 2.09197 0.00000 -0.00002 0.00003 0.00001 2.09198 A31 2.09748 -0.00001 0.00000 -0.00007 -0.00006 2.09741 A32 2.08848 0.00001 0.00000 0.00002 0.00002 2.08850 A33 2.09848 -0.00001 0.00000 -0.00004 -0.00004 2.09845 A34 2.09622 0.00000 -0.00000 0.00002 0.00001 2.09623 A35 2.10056 -0.00001 -0.00002 -0.00004 -0.00006 2.10050 A36 2.09320 -0.00000 0.00001 -0.00003 -0.00002 2.09318 A37 2.08943 0.00001 0.00001 0.00007 0.00008 2.08951 A38 2.10750 0.00001 0.00002 0.00003 0.00005 2.10755 A39 2.09425 -0.00002 -0.00010 -0.00009 -0.00020 2.09406 A40 2.08143 0.00002 0.00008 0.00007 0.00015 2.08158 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05378 -0.00000 0.00001 -0.00003 -0.00002 -1.05379 D3 1.05378 0.00000 -0.00001 0.00003 0.00002 1.05379 D4 1.05757 0.00000 -0.00004 0.00008 0.00005 1.05762 D5 -3.13780 0.00000 -0.00002 0.00005 0.00003 -3.13777 D6 -1.03025 0.00001 -0.00005 0.00012 0.00006 -1.03018 D7 -1.05757 -0.00000 0.00004 -0.00008 -0.00005 -1.05762 D8 1.03025 -0.00001 0.00005 -0.00012 -0.00006 1.03018 D9 3.13780 -0.00000 0.00002 -0.00005 -0.00003 3.13777 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 -1.01946 0.00001 0.00010 0.00005 0.00014 -1.01931 D12 1.01946 -0.00001 -0.00010 -0.00005 -0.00014 1.01931 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D22 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D48 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.353938D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3541 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4747 -DE/DX = 0.0002 ! ! R10 R(7,23) 1.2108 -DE/DX = 0.0 ! ! R11 R(8,9) 1.339 -DE/DX = 0.0001 ! ! R12 R(8,22) 1.0823 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4611 -DE/DX = 0.0001 ! ! R14 R(9,21) 1.0867 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4019 -DE/DX = 0.0 ! ! R16 R(10,15) 1.4037 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0842 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3901 -DE/DX = 0.0 ! ! R20 R(12,19) 1.0834 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3945 -DE/DX = 0.0 ! ! R22 R(13,18) 1.0834 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3857 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0835 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7286 -DE/DX = 0.0 ! ! A2 A(2,1,24) 112.071 -DE/DX = 0.0 ! ! A3 A(2,1,25) 112.071 -DE/DX = 0.0 ! ! A4 A(6,1,24) 108.6013 -DE/DX = 0.0 ! ! A5 A(6,1,25) 108.6013 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.6708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6468 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0527 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0527 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2801 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2801 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4406 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9995 -DE/DX = 0.0 ! ! A14 A(6,7,8) 110.6343 -DE/DX = 0.0 ! ! A15 A(6,7,23) 123.3201 -DE/DX = 0.0 ! ! A16 A(8,7,23) 126.0456 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.4729 -DE/DX = 0.0 ! ! A18 A(7,8,22) 116.4694 -DE/DX = 0.0 ! ! A19 A(9,8,22) 123.0577 -DE/DX = 0.0 ! ! A20 A(8,9,10) 127.7214 -DE/DX = 0.0 ! ! A21 A(8,9,21) 116.3959 -DE/DX = -0.0001 ! ! A22 A(10,9,21) 115.8827 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.5617 -DE/DX = 0.0 ! ! A24 A(9,10,15) 123.2891 -DE/DX = 0.0 ! ! A25 A(11,10,15) 118.1492 -DE/DX = 0.0 ! ! A26 A(10,11,12) 121.1234 -DE/DX = 0.0 ! ! A27 A(10,11,20) 119.0559 -DE/DX = 0.0 ! ! A28 A(12,11,20) 119.8207 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.9622 -DE/DX = 0.0 ! ! A30 A(11,12,19) 119.8613 -DE/DX = 0.0 ! ! A31 A(13,12,19) 120.1765 -DE/DX = 0.0 ! ! A32 A(12,13,14) 119.6611 -DE/DX = 0.0 ! ! A33 A(12,13,18) 120.2343 -DE/DX = 0.0 ! ! A34 A(14,13,18) 120.1046 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.3531 -DE/DX = 0.0 ! ! A36 A(13,14,17) 119.9314 -DE/DX = 0.0 ! ! A37 A(15,14,17) 119.7154 -DE/DX = 0.0 ! ! A38 A(10,15,14) 120.751 -DE/DX = 0.0 ! ! A39 A(10,15,16) 119.9919 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.2571 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3769 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 60.5943 -DE/DX = 0.0 ! ! D5 D(24,1,2,4) -179.7826 -DE/DX = 0.0 ! ! D6 D(24,1,2,5) -59.0287 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -60.5943 -DE/DX = 0.0 ! ! D8 D(25,1,2,4) 59.0287 -DE/DX = 0.0 ! ! D9 D(25,1,2,5) 179.7826 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -180.0 -DE/DX = 0.0 ! ! D11 D(24,1,6,7) -58.4105 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) 58.4105 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,23) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,22) 0.0 -DE/DX = 0.0 ! ! D17 D(23,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(23,7,8,22) -180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,21) 0.0 -DE/DX = 0.0 ! ! D21 D(22,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(22,8,9,21) 180.0 -DE/DX = 0.0 ! ! D23 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(8,9,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(21,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(21,9,10,15) 180.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,20) 0.0 -DE/DX = 0.0 ! ! D29 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(15,10,11,20) 180.0 -DE/DX = 0.0 ! ! D31 D(9,10,15,14) 180.0 -DE/DX = 0.0 ! ! D32 D(9,10,15,16) 0.0 -DE/DX = 0.0 ! ! D33 D(11,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,19) 180.0 -DE/DX = 0.0 ! ! D37 D(20,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) 180.0 -DE/DX = 0.0 ! ! D42 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) 180.0 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 180.0 -DE/DX = 0.0 ! ! D46 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D50 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096753 0.000000 -0.170906 2 6 0 -0.128649 -0.000000 1.341994 3 1 0 0.892133 -0.000000 1.730866 4 1 0 -0.640331 0.885542 1.723407 5 1 0 -0.640331 -0.885542 1.723407 6 8 0 -1.464066 0.000000 -0.640011 7 6 0 -1.630569 0.000000 -1.983827 8 6 0 -3.064104 0.000000 -2.329873 9 6 0 -3.453401 0.000000 -3.611058 10 6 0 -4.819112 0.000000 -4.130379 11 6 0 -5.007970 0.000000 -5.519526 12 6 0 -6.283099 0.000000 -6.070831 13 6 0 -7.398267 0.000000 -5.240929 14 6 0 -7.228439 0.000000 -3.856852 15 6 0 -5.956298 0.000000 -3.307459 16 1 0 -5.844997 -0.000000 -2.230292 17 1 0 -8.094625 -0.000000 -3.205867 18 1 0 -8.394735 0.000000 -5.666150 19 1 0 -6.405365 0.000000 -7.147307 20 1 0 -4.139786 0.000000 -6.168962 21 1 0 -2.662506 0.000000 -4.356299 22 1 0 -3.760402 0.000000 -1.501249 23 8 0 -0.708258 0.000000 -2.768310 24 1 0 0.408435 -0.881213 -0.570492 25 1 0 0.408435 0.881213 -0.570492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513236 0.000000 3 H 2.143509 1.092345 0.000000 4 H 2.160575 1.091549 1.769940 0.000000 5 H 2.160575 1.091549 1.769940 1.771084 0.000000 6 O 1.445547 2.389913 3.342564 2.654895 2.654895 7 C 2.374716 3.649226 4.490320 3.938063 3.938063 8 C 3.669647 4.701011 5.669339 4.804990 4.804990 9 C 4.806426 5.965459 6.886205 6.095413 6.095413 10 C 6.162638 7.207449 8.183674 7.246599 7.246599 11 C 7.261390 8.419515 9.347695 8.504148 8.504148 12 C 8.548684 9.634689 10.599548 9.663082 9.663082 13 C 8.889165 9.807254 10.832205 9.744530 9.744530 14 C 8.027897 8.799717 9.857296 8.679091 8.679091 15 C 6.646220 7.455127 8.502102 7.372469 7.372469 16 H 6.106012 6.740762 7.815350 6.595791 6.595791 17 H 8.554353 9.172776 10.253446 8.980447 8.980447 18 H 9.952599 10.837079 11.872732 10.748047 10.748047 19 H 9.405783 10.557718 11.492408 10.616466 10.616466 20 H 7.233450 8.514910 9.366296 8.678701 8.678701 21 H 4.909237 6.236263 7.049045 6.468091 6.468091 22 H 3.897709 4.612338 5.665038 4.573558 4.573558 23 O 2.668417 4.150970 4.775336 4.578681 4.578681 24 H 1.091522 2.173154 2.511324 3.079498 2.522281 25 H 1.091522 2.173154 2.511324 2.522281 3.079498 6 7 8 9 10 6 O 0.000000 7 C 1.354092 0.000000 8 C 2.327177 1.474710 0.000000 9 C 3.575552 2.443480 1.339025 0.000000 10 C 4.841385 3.843760 2.514335 1.461117 0.000000 11 C 6.030665 4.889581 3.735305 2.461490 1.401926 12 C 7.260639 6.192708 4.935251 3.749356 2.430763 13 C 7.508874 6.623825 5.221037 4.268308 2.808089 14 C 6.601216 5.902911 4.435465 3.783031 2.424803 15 C 5.224503 4.523708 3.052943 2.521243 1.403705 16 H 4.660638 4.221629 2.782676 2.761566 2.159345 17 H 7.109707 6.578556 5.106223 4.658878 3.403484 18 H 8.561323 7.701522 6.288591 5.351653 3.891487 19 H 8.170761 7.032795 5.862738 4.606425 3.408526 20 H 6.142375 4.879705 3.986941 2.648395 2.148791 21 H 3.904748 2.587183 2.065838 1.086692 2.168408 22 H 2.452527 2.183819 1.082334 2.132028 2.834288 23 O 2.258518 1.210814 2.396296 2.871591 4.330630 24 H 2.070659 2.632791 3.991301 4.993531 6.385654 25 H 2.070659 2.632791 3.991301 4.993531 6.385654 11 12 13 14 15 11 C 0.000000 12 C 1.389205 0.000000 13 C 2.406478 1.390086 0.000000 14 C 2.773980 2.407358 1.394458 0.000000 15 C 2.406775 2.782629 2.411966 1.385703 0.000000 16 H 3.394065 3.865446 3.387711 2.135324 1.082902 17 H 3.857520 3.389638 2.150905 1.083541 2.140739 18 H 3.389938 2.150064 1.083403 2.152628 3.392551 19 H 2.145317 1.083397 2.149449 3.391835 3.866018 20 H 1.084209 2.145557 3.388059 3.858189 3.389382 21 H 2.618071 4.006034 4.817677 4.593168 3.456752 22 H 4.207490 5.219682 5.217209 4.192391 2.843300 23 O 5.104577 6.479621 7.132325 6.610422 5.275662 24 H 7.389649 8.706715 9.139700 8.360534 6.984078 25 H 7.389649 8.706715 9.139700 8.360534 6.984078 16 17 18 19 20 16 H 0.000000 17 H 2.452055 0.000000 18 H 4.278585 2.478519 0.000000 19 H 4.948843 4.288187 2.480206 0.000000 20 H 4.291953 4.941728 4.284555 2.467794 0.000000 21 H 3.827291 5.552604 5.879980 4.668910 2.338398 22 H 2.208402 4.657383 6.230847 6.234886 4.683105 23 O 5.164838 7.399316 8.214585 7.185586 4.831130 24 H 6.529692 8.945600 10.209705 9.510988 7.266754 25 H 6.529692 8.945600 10.209705 9.510988 7.266754 21 22 23 24 25 21 H 0.000000 22 H 3.058870 0.000000 23 O 2.518093 3.304697 0.000000 24 H 4.953741 4.361427 2.618004 0.000000 25 H 4.953741 4.361427 2.618004 1.762426 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796562 4.203226 0.000000 2 6 0 0.228338 5.316538 0.000000 3 1 0 -0.279784 6.283508 0.000000 4 1 0 0.864367 5.263987 0.885542 5 1 0 0.864367 5.263987 -0.885542 6 8 0 -0.081687 2.946819 0.000000 7 6 0 -0.845950 1.829024 0.000000 8 6 0 -0.000000 0.621076 0.000000 9 6 0 -0.555768 -0.597165 0.000000 10 6 0 0.124682 -1.890165 0.000000 11 6 0 -0.652812 -3.056741 0.000000 12 6 0 -0.061445 -4.313792 0.000000 13 6 0 1.323830 -4.429339 0.000000 14 6 0 2.112238 -3.279155 0.000000 15 6 0 1.521847 -2.025515 0.000000 16 1 0 2.151078 -1.144184 0.000000 17 1 0 3.192442 -3.364125 0.000000 18 1 0 1.789670 -5.407478 0.000000 19 1 0 -0.681998 -5.201859 0.000000 20 1 0 -1.733488 -2.969288 0.000000 21 1 0 -1.641879 -0.632686 0.000000 22 1 0 1.070348 0.781708 0.000000 23 8 0 -2.056565 1.851027 0.000000 24 1 0 -1.439745 4.237853 -0.881213 25 1 0 -1.439745 4.237853 0.881213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8226872 0.2729782 0.2496805 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16585 -19.10445 -10.29717 -10.22753 -10.19827 Alpha occ. eigenvalues -- -10.19748 -10.18851 -10.18837 -10.18825 -10.18713 Alpha occ. eigenvalues -- -10.18640 -10.18465 -10.16974 -1.10339 -1.01638 Alpha occ. eigenvalues -- -0.87835 -0.81727 -0.78279 -0.76411 -0.75048 Alpha occ. eigenvalues -- -0.67471 -0.63377 -0.62154 -0.58957 -0.55890 Alpha occ. eigenvalues -- -0.53242 -0.51473 -0.49555 -0.48069 -0.47195 Alpha occ. eigenvalues -- -0.46010 -0.44134 -0.43693 -0.42819 -0.41118 Alpha occ. eigenvalues -- -0.39860 -0.39312 -0.39119 -0.36842 -0.36596 Alpha occ. eigenvalues -- -0.35657 -0.35574 -0.31744 -0.30552 -0.28048 Alpha occ. eigenvalues -- -0.27147 -0.24538 Alpha virt. eigenvalues -- -0.07697 -0.02694 -0.00087 0.00353 0.00747 Alpha virt. eigenvalues -- 0.01533 0.02320 0.03194 0.03895 0.03997 Alpha virt. eigenvalues -- 0.04341 0.05269 0.05409 0.06314 0.06372 Alpha virt. eigenvalues -- 0.06944 0.07462 0.07591 0.08793 0.08865 Alpha virt. eigenvalues -- 0.09354 0.09878 0.10483 0.11689 0.12069 Alpha virt. eigenvalues -- 0.12200 0.13343 0.13445 0.14314 0.14335 Alpha virt. eigenvalues -- 0.14810 0.15058 0.15602 0.15889 0.16314 Alpha virt. eigenvalues -- 0.16788 0.17465 0.17750 0.18713 0.19077 Alpha virt. eigenvalues -- 0.19485 0.19630 0.19867 0.20612 0.20780 Alpha virt. eigenvalues -- 0.20882 0.21103 0.21227 0.22536 0.22692 Alpha virt. eigenvalues -- 0.23073 0.23367 0.24251 0.24592 0.24713 Alpha virt. eigenvalues -- 0.25516 0.26389 0.27867 0.28457 0.28760 Alpha virt. eigenvalues -- 0.29019 0.29587 0.29964 0.30964 0.31199 Alpha virt. eigenvalues -- 0.31574 0.32251 0.33833 0.34342 0.35359 Alpha virt. eigenvalues -- 0.35825 0.36316 0.38345 0.39669 0.39701 Alpha virt. eigenvalues -- 0.40376 0.43397 0.45236 0.45899 0.45945 Alpha virt. eigenvalues -- 0.48134 0.48695 0.49095 0.49549 0.50370 Alpha virt. eigenvalues -- 0.50518 0.51270 0.51976 0.52229 0.52616 Alpha virt. eigenvalues -- 0.53011 0.53462 0.54455 0.55429 0.55515 Alpha virt. eigenvalues -- 0.56218 0.56626 0.58278 0.59092 0.59408 Alpha virt. eigenvalues -- 0.60116 0.60773 0.62048 0.62207 0.62915 Alpha virt. eigenvalues -- 0.63108 0.63596 0.64317 0.65117 0.65846 Alpha virt. eigenvalues -- 0.66949 0.67579 0.69084 0.69339 0.70223 Alpha virt. eigenvalues -- 0.70392 0.71373 0.72454 0.72508 0.73644 Alpha virt. eigenvalues -- 0.75147 0.75797 0.75801 0.77317 0.78703 Alpha virt. eigenvalues -- 0.79334 0.79623 0.80275 0.80747 0.82201 Alpha virt. eigenvalues -- 0.82593 0.83701 0.83925 0.84199 0.85181 Alpha virt. eigenvalues -- 0.85226 0.86208 0.89149 0.90753 0.90755 Alpha virt. eigenvalues -- 0.93145 0.93499 0.93732 0.94920 0.97328 Alpha virt. eigenvalues -- 0.99971 1.01443 1.02620 1.04638 1.07412 Alpha virt. eigenvalues -- 1.08860 1.09007 1.10702 1.10719 1.12942 Alpha virt. eigenvalues -- 1.13626 1.14977 1.16188 1.16765 1.17041 Alpha virt. eigenvalues -- 1.19487 1.20660 1.21406 1.21603 1.21857 Alpha virt. eigenvalues -- 1.22579 1.23804 1.24562 1.26448 1.27579 Alpha virt. eigenvalues -- 1.30972 1.31362 1.32162 1.32603 1.33527 Alpha virt. eigenvalues -- 1.33912 1.35512 1.36407 1.39245 1.39777 Alpha virt. eigenvalues -- 1.42521 1.45153 1.46286 1.47495 1.48906 Alpha virt. eigenvalues -- 1.51001 1.53478 1.55460 1.55933 1.56095 Alpha virt. eigenvalues -- 1.57669 1.58889 1.60307 1.60398 1.65179 Alpha virt. eigenvalues -- 1.66135 1.66363 1.71099 1.71724 1.74328 Alpha virt. eigenvalues -- 1.75496 1.76457 1.77065 1.77142 1.78399 Alpha virt. eigenvalues -- 1.79955 1.85140 1.87438 1.88689 1.91447 Alpha virt. eigenvalues -- 1.92509 1.95063 1.99175 2.01557 2.05345 Alpha virt. eigenvalues -- 2.09176 2.12230 2.13591 2.16816 2.18461 Alpha virt. eigenvalues -- 2.20215 2.21662 2.22287 2.24086 2.27199 Alpha virt. eigenvalues -- 2.29794 2.31227 2.32952 2.33761 2.37462 Alpha virt. eigenvalues -- 2.38457 2.40793 2.46903 2.47911 2.49060 Alpha virt. eigenvalues -- 2.51849 2.58125 2.59982 2.62947 2.63852 Alpha virt. eigenvalues -- 2.66127 2.66162 2.66599 2.67884 2.69345 Alpha virt. eigenvalues -- 2.72482 2.73505 2.73747 2.74493 2.75910 Alpha virt. eigenvalues -- 2.76522 2.77740 2.80365 2.81071 2.82842 Alpha virt. eigenvalues -- 2.83084 2.83913 2.85715 2.86840 2.90035 Alpha virt. eigenvalues -- 2.93810 2.93960 2.95808 2.96979 3.05959 Alpha virt. eigenvalues -- 3.08996 3.09008 3.11164 3.12000 3.12401 Alpha virt. eigenvalues -- 3.16770 3.17911 3.18902 3.18969 3.22302 Alpha virt. eigenvalues -- 3.23940 3.24473 3.27644 3.27675 3.28826 Alpha virt. eigenvalues -- 3.29676 3.31501 3.31646 3.33399 3.34158 Alpha virt. eigenvalues -- 3.34944 3.35670 3.38232 3.39314 3.41568 Alpha virt. eigenvalues -- 3.42104 3.43645 3.43674 3.44458 3.46647 Alpha virt. eigenvalues -- 3.48241 3.50804 3.51289 3.52275 3.55415 Alpha virt. eigenvalues -- 3.55751 3.56344 3.58665 3.59161 3.59372 Alpha virt. eigenvalues -- 3.60812 3.61977 3.62415 3.63289 3.64605 Alpha virt. eigenvalues -- 3.68327 3.70050 3.70816 3.73752 3.74572 Alpha virt. eigenvalues -- 3.75242 3.75927 3.77050 3.80596 3.84630 Alpha virt. eigenvalues -- 3.85237 3.86627 3.89811 3.92013 3.93843 Alpha virt. eigenvalues -- 3.96058 3.97996 4.02074 4.06710 4.07340 Alpha virt. eigenvalues -- 4.13228 4.16108 4.20404 4.22747 4.23264 Alpha virt. eigenvalues -- 4.25620 4.43082 4.50284 4.53660 4.57315 Alpha virt. eigenvalues -- 4.65273 4.78569 4.81371 5.00861 5.07648 Alpha virt. eigenvalues -- 5.10124 5.29068 5.31926 5.44316 5.84310 Alpha virt. eigenvalues -- 6.12122 6.78025 6.91130 6.94907 7.00881 Alpha virt. eigenvalues -- 7.05870 7.12433 7.23829 7.28382 7.46311 Alpha virt. eigenvalues -- 7.52073 23.67004 23.86747 23.92581 23.99105 Alpha virt. eigenvalues -- 24.01485 24.02477 24.06034 24.11946 24.13184 Alpha virt. eigenvalues -- 24.14420 24.26067 50.01447 50.04690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286903 0.024379 -0.057474 -0.029831 -0.029831 0.116239 2 C 0.024379 5.237480 0.418418 0.417336 0.417336 -0.075128 3 H -0.057474 0.418418 0.556024 -0.027498 -0.027498 0.011450 4 H -0.029831 0.417336 -0.027498 0.558825 -0.032514 -0.000799 5 H -0.029831 0.417336 -0.027498 -0.032514 0.558825 -0.000799 6 O 0.116239 -0.075128 0.011450 -0.000799 -0.000799 8.382231 7 C -0.077346 0.102915 0.005179 -0.005564 -0.005564 -0.010755 8 C -0.229025 0.022427 0.001097 -0.000945 -0.000945 -0.012088 9 C 0.015138 -0.017292 -0.000328 -0.001054 -0.001054 0.128152 10 C -0.006636 -0.003035 0.000021 -0.000128 -0.000128 0.019656 11 C -0.003395 -0.001056 0.000001 -0.000009 -0.000009 0.004066 12 C 0.001031 -0.000212 0.000000 0.000000 0.000000 0.000962 13 C -0.000251 0.000027 -0.000000 -0.000000 -0.000000 -0.000108 14 C 0.006516 -0.001063 -0.000002 -0.000002 -0.000002 0.000373 15 C 0.004043 0.000768 -0.000023 0.000025 0.000025 0.005157 16 H 0.000140 -0.000066 -0.000000 -0.000000 -0.000000 -0.000250 17 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000016 0.000000 0.000000 -0.000000 -0.000000 -0.000007 21 H 0.001687 -0.000167 -0.000000 0.000000 0.000000 0.000245 22 H 0.007555 -0.002115 -0.000002 0.000006 0.000006 0.012798 23 O -0.073186 0.010087 0.000433 -0.000205 -0.000205 -0.070766 24 H 0.438024 -0.034457 -0.003371 0.006865 -0.007613 -0.037518 25 H 0.438024 -0.034457 -0.003371 -0.007613 0.006865 -0.037518 7 8 9 10 11 12 1 C -0.077346 -0.229025 0.015138 -0.006636 -0.003395 0.001031 2 C 0.102915 0.022427 -0.017292 -0.003035 -0.001056 -0.000212 3 H 0.005179 0.001097 -0.000328 0.000021 0.000001 0.000000 4 H -0.005564 -0.000945 -0.001054 -0.000128 -0.000009 0.000000 5 H -0.005564 -0.000945 -0.001054 -0.000128 -0.000009 0.000000 6 O -0.010755 -0.012088 0.128152 0.019656 0.004066 0.000962 7 C 6.019165 0.308580 -0.684367 -0.244318 -0.302716 -0.004663 8 C 0.308580 7.069925 0.295726 -0.823955 -0.568243 -0.197438 9 C -0.684367 0.295726 5.573284 0.381438 -0.301054 0.003251 10 C -0.244318 -0.823955 0.381438 5.414115 0.856862 0.012520 11 C -0.302716 -0.568243 -0.301054 0.856862 6.164409 0.210222 12 C -0.004663 -0.197438 0.003251 0.012520 0.210222 5.523874 13 C -0.020893 -0.015254 -0.069273 -0.271233 0.112855 0.403595 14 C 0.152796 -0.301562 -0.100726 0.196303 -0.261392 0.350241 15 C -0.042496 0.587761 0.152141 -0.096541 -0.335972 -0.424478 16 H -0.004917 0.018638 -0.020683 -0.042459 0.018483 -0.007900 17 H 0.000080 0.001557 0.002443 0.026462 -0.000220 0.016105 18 H -0.000069 -0.000129 -0.001270 -0.001691 0.023476 -0.066516 19 H 0.000009 0.000663 0.004192 0.011820 -0.022014 0.389557 20 H -0.000468 0.005171 -0.011459 -0.062056 0.431676 -0.053785 21 H 0.000635 -0.021272 0.403280 -0.082528 -0.002751 0.012450 22 H -0.001364 0.318194 -0.002446 -0.043635 -0.006233 0.004752 23 O 0.300828 -0.089072 0.108407 0.041017 0.025713 0.002179 24 H -0.012011 0.007972 -0.008590 -0.000642 -0.000140 -0.000004 25 H -0.012011 0.007972 -0.008590 -0.000642 -0.000140 -0.000004 13 14 15 16 17 18 1 C -0.000251 0.006516 0.004043 0.000140 0.000001 -0.000000 2 C 0.000027 -0.001063 0.000768 -0.000066 0.000000 -0.000000 3 H -0.000000 -0.000002 -0.000023 -0.000000 -0.000000 0.000000 4 H -0.000000 -0.000002 0.000025 -0.000000 0.000000 0.000000 5 H -0.000000 -0.000002 0.000025 -0.000000 0.000000 0.000000 6 O -0.000108 0.000373 0.005157 -0.000250 0.000000 0.000000 7 C -0.020893 0.152796 -0.042496 -0.004917 0.000080 -0.000069 8 C -0.015254 -0.301562 0.587761 0.018638 0.001557 -0.000129 9 C -0.069273 -0.100726 0.152141 -0.020683 0.002443 -0.001270 10 C -0.271233 0.196303 -0.096541 -0.042459 0.026462 -0.001691 11 C 0.112855 -0.261392 -0.335972 0.018483 -0.000220 0.023476 12 C 0.403595 0.350241 -0.424478 -0.007900 0.016105 -0.066516 13 C 5.092898 0.411338 0.083872 0.020142 -0.066461 0.433194 14 C 0.411338 6.193435 -0.676365 -0.077153 0.390648 -0.065029 15 C 0.083872 -0.676365 6.860698 0.420236 -0.033112 0.014954 16 H 0.020142 -0.077153 0.420236 0.594651 -0.006557 -0.000415 17 H -0.066461 0.390648 -0.033112 -0.006557 0.587711 -0.005565 18 H 0.433194 -0.065029 0.014954 -0.000415 -0.005565 0.586157 19 H -0.058719 0.013239 -0.001205 0.000110 -0.000407 -0.005721 20 H 0.020699 -0.003206 0.005084 -0.000471 0.000097 -0.000397 21 H 0.000232 -0.000501 0.001344 -0.000226 0.000025 -0.000003 22 H -0.001017 0.013894 0.023009 0.003402 0.000047 -0.000001 23 O 0.000009 0.002756 -0.001146 0.000121 -0.000000 0.000000 24 H 0.000001 -0.000035 -0.000011 -0.000001 0.000000 -0.000000 25 H 0.000001 -0.000035 -0.000011 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000016 0.001687 0.007555 -0.073186 0.438024 2 C 0.000000 0.000000 -0.000167 -0.002115 0.010087 -0.034457 3 H -0.000000 0.000000 -0.000000 -0.000002 0.000433 -0.003371 4 H 0.000000 -0.000000 0.000000 0.000006 -0.000205 0.006865 5 H 0.000000 -0.000000 0.000000 0.000006 -0.000205 -0.007613 6 O 0.000000 -0.000007 0.000245 0.012798 -0.070766 -0.037518 7 C 0.000009 -0.000468 0.000635 -0.001364 0.300828 -0.012011 8 C 0.000663 0.005171 -0.021272 0.318194 -0.089072 0.007972 9 C 0.004192 -0.011459 0.403280 -0.002446 0.108407 -0.008590 10 C 0.011820 -0.062056 -0.082528 -0.043635 0.041017 -0.000642 11 C -0.022014 0.431676 -0.002751 -0.006233 0.025713 -0.000140 12 C 0.389557 -0.053785 0.012450 0.004752 0.002179 -0.000004 13 C -0.058719 0.020699 0.000232 -0.001017 0.000009 0.000001 14 C 0.013239 -0.003206 -0.000501 0.013894 0.002756 -0.000035 15 C -0.001205 0.005084 0.001344 0.023009 -0.001146 -0.000011 16 H 0.000110 -0.000471 -0.000226 0.003402 0.000121 -0.000001 17 H -0.000407 0.000097 0.000025 0.000047 -0.000000 0.000000 18 H -0.005721 -0.000397 -0.000003 -0.000001 0.000000 -0.000000 19 H 0.586755 -0.006241 -0.000050 -0.000000 0.000001 0.000000 20 H -0.006241 0.576019 0.007177 0.000080 -0.000194 -0.000000 21 H -0.000050 0.007177 0.538981 0.007674 0.009000 0.000013 22 H -0.000000 0.000080 0.007674 0.575086 0.002270 0.000053 23 O 0.000001 -0.000194 0.009000 0.002270 8.214314 -0.000438 24 H 0.000000 -0.000000 0.000013 0.000053 -0.000438 0.566576 25 H 0.000000 -0.000000 0.000013 0.000053 -0.000438 -0.043028 25 1 C 0.438024 2 C -0.034457 3 H -0.003371 4 H -0.007613 5 H 0.006865 6 O -0.037518 7 C -0.012011 8 C 0.007972 9 C -0.008590 10 C -0.000642 11 C -0.000140 12 C -0.000004 13 C 0.000001 14 C -0.000035 15 C -0.000011 16 H -0.000001 17 H 0.000000 18 H -0.000000 19 H 0.000000 20 H -0.000000 21 H 0.000013 22 H 0.000053 23 O -0.000438 24 H -0.043028 25 H 0.566576 Mulliken charges: 1 1 C 0.167311 2 C -0.482126 3 H 0.126942 4 H 0.123105 5 H 0.123105 6 O -0.435593 7 C 0.539337 8 C -0.385753 9 C 0.160734 10 C 0.719412 11 C -0.042419 12 C -0.175737 13 C -0.075655 14 C -0.244464 15 C -0.547757 16 H 0.085175 17 H 0.087147 18 H 0.089024 19 H 0.088012 20 H 0.092297 21 H 0.124743 22 H 0.087935 23 O -0.481487 24 H 0.128356 25 H 0.128356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.424023 2 C -0.108974 6 O -0.435593 7 C 0.539337 8 C -0.297818 9 C 0.285477 10 C 0.719412 11 C 0.049878 12 C -0.087725 13 C 0.013370 14 C -0.157317 15 C -0.462583 23 O -0.481487 Electronic spatial extent (au): = 4214.3317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9953 Y= -0.6709 Z= 0.0000 Tot= 2.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2090 YY= -59.0334 ZZ= -80.6994 XY= 1.2112 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5617 YY= 13.6139 ZZ= -8.0522 XY= 1.2112 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6570 YYY= 37.8314 ZZZ= 0.0000 XYY= -5.3693 XXY= -17.3104 XXZ= -0.0000 XZZ= -6.3021 YZZ= 24.0961 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.0076 YYYY= -4358.2076 ZZZZ= -104.0681 XXXY= 376.4111 XXXZ= 0.0000 YYYX= 275.3466 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -905.6993 XXZZ= -139.7142 YYZZ= -889.7455 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 131.7616 N-N= 7.012265416003D+02 E-N=-2.746979124374D+03 KE= 5.746569807495D+02 Symmetry A' KE= 5.536048339101D+02 Symmetry A" KE= 2.105214683942D+01 B after Tr= -0.022100 0.000000 -0.014342 Rot= 1.000000 0.000000 0.000876 0.000000 Ang= 0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,13,A17,14,D16,0 H,11,B19,12,A18,13,D17,0 H,9,B20,10,A19,11,D18,0 H,8,B21,9,A20,10,D19,0 O,7,B22,8,A21,9,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.51323623 B2=1.09234477 B3=1.09154901 B4=1.09154901 B5=1.44554654 B6=1.35409185 B7=1.47470986 B8=1.33902519 B9=1.46111677 B10=1.401926 B11=1.38920508 B12=1.39008566 B13=1.39445768 B14=1.40370543 B15=1.08290196 B16=1.08354057 B17=1.0834028 B18=1.08339715 B19=1.08420884 B20=1.0866922 B21=1.08233398 B22=1.21081432 B23=1.09152206 B24=1.09152206 A1=109.64681079 A2=111.05268083 A3=111.05268083 A4=107.72858557 A5=115.99948407 A6=110.63431997 A7=120.47294508 A8=127.72140521 A9=118.56165643 A10=121.12337281 A11=119.96224174 A12=119.66107369 A13=118.14921409 A14=119.99192359 A15=119.71540424 A16=120.2343094 A17=120.17649499 A18=119.8206891 A19=115.88267774 A20=123.05767239 A21=126.04557777 A22=112.071035 A23=112.071035 D1=119.62306861 D2=-119.62306861 D3=180. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=0. D12=0. D13=180. D14=180. D15=180. D16=180. D17=180. D18=0. D19=0. D20=0. D21=60.59433831 D22=-60.59433831 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C11H12O2\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C11H12O2 UW Bootcamp syn-ethyl trans-cinnamate\\0,1\C,-0.0967529159,0.00000001 08,-0.1709058392\C,-0.1286487088,-0.0000000234,1.3419942026\H,0.892133 2985,-0.0000000214,1.730865886\H,-0.6403313316,0.8855419523,1.72340676 28\H,-0.6403313129,-0.885542027,1.7234067231\O,-1.4640660089,0.0000000 069,-0.640011045\C,-1.6305691921,0.0000000353,-1.9838270432\C,-3.06410 38846,0.0000000279,-2.3298725006\C,-3.4534008298,0.0000000526,-3.61105 80265\C,-4.8191123352,0.0000000498,-4.1303790308\C,-5.0079697046,0.000 0000789,-5.5195260369\C,-6.2830985139,0.0000000779,-6.0708311028\C,-7. 3982672179,0.0000000475,-5.2409293564\C,-7.2284385253,0.0000000183,-3. 8568518901\C,-5.956298207,0.0000000194,-3.3074590909\H,-5.84499707,-0. 0000000036,-2.2302921018\H,-8.0946251999,-0.0000000055,-3.205867396\H, -8.3947354513,0.0000000465,-5.6661501064\H,-6.4053649768,0.0000001007, -7.1473069692\H,-4.1397864437,0.0000001026,-6.1689616649\H,-2.66250565 43,0.0000000776,-4.3562994329\H,-3.7604016067,0.000000002,-1.501249354 1\O,-0.7082581672,0.0000000626,-2.7683101189\H,0.4084346257,-0.8812132 134,-0.5704921243\H,0.4084346071,0.8812132636,-0.5704920848\\Version=E S64L-G16RevC.01\State=1-A'\HF=-577.0256741\RMSD=4.349e-09\RMSF=3.324e- 05\Dipole=-0.7632804,0.,0.321472\Quadrupole=1.2124211,-5.9865839,4.774 1628,0.,6.9607258,-0.0000002\PG=CS [SG(C11H8O2),X(H4)]\\@ The archive entry for this job was punched. TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 2 hours 18 minutes 1.0 seconds. Elapsed time: 0 days 0 hours 11 minutes 32.1 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:16:03 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.chk" ---------------------------------------------- C11H12O2 UW Bootcamp syn-ethyl trans-cinnamate ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0967529159,0.0000000108,-0.1709058392 C,0,-0.1286487088,-0.0000000234,1.3419942026 H,0,0.8921332985,-0.0000000214,1.730865886 H,0,-0.6403313316,0.8855419523,1.7234067628 H,0,-0.6403313129,-0.885542027,1.7234067231 O,0,-1.4640660089,0.0000000069,-0.640011045 C,0,-1.6305691921,0.0000000353,-1.9838270432 C,0,-3.0641038846,0.0000000279,-2.3298725006 C,0,-3.4534008298,0.0000000526,-3.6110580265 C,0,-4.8191123352,0.0000000498,-4.1303790308 C,0,-5.0079697046,0.0000000789,-5.5195260369 C,0,-6.2830985139,0.0000000779,-6.0708311028 C,0,-7.3982672179,0.0000000475,-5.2409293564 C,0,-7.2284385253,0.0000000183,-3.8568518901 C,0,-5.956298207,0.0000000194,-3.3074590909 H,0,-5.84499707,-0.0000000036,-2.2302921018 H,0,-8.0946251999,-0.0000000055,-3.205867396 H,0,-8.3947354513,0.0000000465,-5.6661501064 H,0,-6.4053649768,0.0000001007,-7.1473069692 H,0,-4.1397864437,0.0000001026,-6.1689616649 H,0,-2.6625056543,0.0000000776,-4.3562994329 H,0,-3.7604016067,0.000000002,-1.5012493541 O,0,-0.7082581672,0.0000000626,-2.7683101189 H,0,0.4084346257,-0.8812132134,-0.5704921243 H,0,0.4084346071,0.8812132636,-0.5704920848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4455 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4747 calculate D2E/DX2 analytically ! ! R10 R(7,23) 1.2108 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.339 calculate D2E/DX2 analytically ! ! R12 R(8,22) 1.0823 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.4611 calculate D2E/DX2 analytically ! ! R14 R(9,21) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4019 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.4037 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3901 calculate D2E/DX2 analytically ! ! R20 R(12,19) 1.0834 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3945 calculate D2E/DX2 analytically ! ! R22 R(13,18) 1.0834 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3857 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0835 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.7286 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 112.071 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 112.071 calculate D2E/DX2 analytically ! ! A4 A(6,1,24) 108.6013 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 108.6013 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.6708 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6468 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0527 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0527 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2801 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.2801 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4406 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.9995 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 110.6343 calculate D2E/DX2 analytically ! ! A15 A(6,7,23) 123.3201 calculate D2E/DX2 analytically ! ! A16 A(8,7,23) 126.0456 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 120.4729 calculate D2E/DX2 analytically ! ! A18 A(7,8,22) 116.4694 calculate D2E/DX2 analytically ! ! A19 A(9,8,22) 123.0577 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 127.7214 calculate D2E/DX2 analytically ! ! A21 A(8,9,21) 116.3959 calculate D2E/DX2 analytically ! ! A22 A(10,9,21) 115.8827 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 118.5617 calculate D2E/DX2 analytically ! ! A24 A(9,10,15) 123.2891 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 118.1492 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 121.1234 calculate D2E/DX2 analytically ! ! A27 A(10,11,20) 119.0559 calculate D2E/DX2 analytically ! ! A28 A(12,11,20) 119.8207 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 119.9622 calculate D2E/DX2 analytically ! ! A30 A(11,12,19) 119.8613 calculate D2E/DX2 analytically ! ! A31 A(13,12,19) 120.1765 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 119.6611 calculate D2E/DX2 analytically ! ! A33 A(12,13,18) 120.2343 calculate D2E/DX2 analytically ! ! A34 A(14,13,18) 120.1046 calculate D2E/DX2 analytically ! ! A35 A(13,14,15) 120.3531 calculate D2E/DX2 analytically ! ! A36 A(13,14,17) 119.9314 calculate D2E/DX2 analytically ! ! A37 A(15,14,17) 119.7154 calculate D2E/DX2 analytically ! ! A38 A(10,15,14) 120.751 calculate D2E/DX2 analytically ! ! A39 A(10,15,16) 119.9919 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.2571 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.3769 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.3769 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 60.5943 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,4) -179.7826 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,5) -59.0287 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -60.5943 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,4) 59.0287 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,5) 179.7826 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(24,1,6,7) -58.4105 calculate D2E/DX2 analytically ! ! D12 D(25,1,6,7) 58.4105 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,23) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,22) 0.0 calculate D2E/DX2 analytically ! ! D17 D(23,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(23,7,8,22) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,21) 0.0 calculate D2E/DX2 analytically ! ! D21 D(22,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(22,8,9,21) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,9,10,15) 0.0 calculate D2E/DX2 analytically ! ! D25 D(21,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(21,9,10,15) -180.0 calculate D2E/DX2 analytically ! ! D27 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,10,11,20) 0.0 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(15,10,11,20) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,15,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,15,16) 0.0 calculate D2E/DX2 analytically ! ! D33 D(11,10,15,14) 0.0 calculate D2E/DX2 analytically ! ! D34 D(11,10,15,16) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,19) 180.0 calculate D2E/DX2 analytically ! ! D37 D(20,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(20,11,12,19) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,18) 180.0 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D42 D(19,12,13,18) 0.0 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,17) 180.0 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,17) 0.0 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,10) 0.0 calculate D2E/DX2 analytically ! ! D48 D(13,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(17,14,15,10) -180.0 calculate D2E/DX2 analytically ! ! D50 D(17,14,15,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096753 0.000000 -0.170906 2 6 0 -0.128649 -0.000000 1.341994 3 1 0 0.892133 -0.000000 1.730866 4 1 0 -0.640331 0.885542 1.723407 5 1 0 -0.640331 -0.885542 1.723407 6 8 0 -1.464066 0.000000 -0.640011 7 6 0 -1.630569 0.000000 -1.983827 8 6 0 -3.064104 0.000000 -2.329873 9 6 0 -3.453401 0.000000 -3.611058 10 6 0 -4.819112 0.000000 -4.130379 11 6 0 -5.007970 0.000000 -5.519526 12 6 0 -6.283099 0.000000 -6.070831 13 6 0 -7.398267 0.000000 -5.240929 14 6 0 -7.228439 0.000000 -3.856852 15 6 0 -5.956298 0.000000 -3.307459 16 1 0 -5.844997 -0.000000 -2.230292 17 1 0 -8.094625 -0.000000 -3.205867 18 1 0 -8.394735 0.000000 -5.666150 19 1 0 -6.405365 0.000000 -7.147307 20 1 0 -4.139786 0.000000 -6.168962 21 1 0 -2.662506 0.000000 -4.356299 22 1 0 -3.760402 0.000000 -1.501249 23 8 0 -0.708258 0.000000 -2.768310 24 1 0 0.408435 -0.881213 -0.570492 25 1 0 0.408435 0.881213 -0.570492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513236 0.000000 3 H 2.143509 1.092345 0.000000 4 H 2.160575 1.091549 1.769940 0.000000 5 H 2.160575 1.091549 1.769940 1.771084 0.000000 6 O 1.445547 2.389913 3.342564 2.654895 2.654895 7 C 2.374716 3.649226 4.490320 3.938063 3.938063 8 C 3.669647 4.701011 5.669339 4.804990 4.804990 9 C 4.806426 5.965459 6.886205 6.095413 6.095413 10 C 6.162638 7.207449 8.183674 7.246599 7.246599 11 C 7.261390 8.419515 9.347695 8.504148 8.504148 12 C 8.548684 9.634689 10.599548 9.663082 9.663082 13 C 8.889165 9.807254 10.832205 9.744530 9.744530 14 C 8.027897 8.799717 9.857296 8.679091 8.679091 15 C 6.646220 7.455127 8.502102 7.372469 7.372469 16 H 6.106012 6.740762 7.815350 6.595791 6.595791 17 H 8.554353 9.172776 10.253446 8.980447 8.980447 18 H 9.952599 10.837079 11.872732 10.748047 10.748047 19 H 9.405783 10.557718 11.492408 10.616466 10.616466 20 H 7.233450 8.514910 9.366296 8.678701 8.678701 21 H 4.909237 6.236263 7.049045 6.468091 6.468091 22 H 3.897709 4.612338 5.665038 4.573558 4.573558 23 O 2.668417 4.150970 4.775336 4.578681 4.578681 24 H 1.091522 2.173154 2.511324 3.079498 2.522281 25 H 1.091522 2.173154 2.511324 2.522281 3.079498 6 7 8 9 10 6 O 0.000000 7 C 1.354092 0.000000 8 C 2.327177 1.474710 0.000000 9 C 3.575552 2.443480 1.339025 0.000000 10 C 4.841385 3.843760 2.514335 1.461117 0.000000 11 C 6.030665 4.889581 3.735305 2.461490 1.401926 12 C 7.260639 6.192708 4.935251 3.749356 2.430763 13 C 7.508874 6.623825 5.221037 4.268308 2.808089 14 C 6.601216 5.902911 4.435465 3.783031 2.424803 15 C 5.224503 4.523708 3.052943 2.521243 1.403705 16 H 4.660638 4.221629 2.782676 2.761566 2.159345 17 H 7.109707 6.578556 5.106223 4.658878 3.403484 18 H 8.561323 7.701522 6.288591 5.351653 3.891487 19 H 8.170761 7.032795 5.862738 4.606425 3.408526 20 H 6.142375 4.879705 3.986941 2.648395 2.148791 21 H 3.904748 2.587183 2.065838 1.086692 2.168408 22 H 2.452527 2.183819 1.082334 2.132028 2.834288 23 O 2.258518 1.210814 2.396296 2.871591 4.330630 24 H 2.070659 2.632791 3.991301 4.993531 6.385654 25 H 2.070659 2.632791 3.991301 4.993531 6.385654 11 12 13 14 15 11 C 0.000000 12 C 1.389205 0.000000 13 C 2.406478 1.390086 0.000000 14 C 2.773980 2.407358 1.394458 0.000000 15 C 2.406775 2.782629 2.411966 1.385703 0.000000 16 H 3.394065 3.865446 3.387711 2.135324 1.082902 17 H 3.857520 3.389638 2.150905 1.083541 2.140739 18 H 3.389938 2.150064 1.083403 2.152628 3.392551 19 H 2.145317 1.083397 2.149449 3.391835 3.866018 20 H 1.084209 2.145557 3.388059 3.858189 3.389382 21 H 2.618071 4.006034 4.817677 4.593168 3.456752 22 H 4.207490 5.219682 5.217209 4.192391 2.843300 23 O 5.104577 6.479621 7.132325 6.610422 5.275662 24 H 7.389649 8.706715 9.139700 8.360534 6.984078 25 H 7.389649 8.706715 9.139700 8.360534 6.984078 16 17 18 19 20 16 H 0.000000 17 H 2.452055 0.000000 18 H 4.278585 2.478519 0.000000 19 H 4.948843 4.288187 2.480206 0.000000 20 H 4.291953 4.941728 4.284555 2.467794 0.000000 21 H 3.827291 5.552604 5.879980 4.668910 2.338398 22 H 2.208402 4.657383 6.230847 6.234886 4.683105 23 O 5.164838 7.399316 8.214585 7.185586 4.831130 24 H 6.529692 8.945600 10.209705 9.510988 7.266754 25 H 6.529692 8.945600 10.209705 9.510988 7.266754 21 22 23 24 25 21 H 0.000000 22 H 3.058870 0.000000 23 O 2.518093 3.304697 0.000000 24 H 4.953741 4.361427 2.618004 0.000000 25 H 4.953741 4.361427 2.618004 1.762426 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796562 4.203226 0.000000 2 6 0 0.228338 5.316538 0.000000 3 1 0 -0.279784 6.283508 0.000000 4 1 0 0.864367 5.263987 0.885542 5 1 0 0.864367 5.263987 -0.885542 6 8 0 -0.081687 2.946819 0.000000 7 6 0 -0.845950 1.829024 0.000000 8 6 0 -0.000000 0.621076 0.000000 9 6 0 -0.555768 -0.597165 -0.000000 10 6 0 0.124682 -1.890165 -0.000000 11 6 0 -0.652812 -3.056741 -0.000000 12 6 0 -0.061445 -4.313792 -0.000000 13 6 0 1.323830 -4.429339 -0.000000 14 6 0 2.112238 -3.279155 -0.000000 15 6 0 1.521847 -2.025515 -0.000000 16 1 0 2.151078 -1.144184 -0.000000 17 1 0 3.192442 -3.364125 -0.000000 18 1 0 1.789670 -5.407478 -0.000000 19 1 0 -0.681998 -5.201859 -0.000000 20 1 0 -1.733488 -2.969288 -0.000000 21 1 0 -1.641879 -0.632686 0.000000 22 1 0 1.070348 0.781708 0.000000 23 8 0 -2.056565 1.851027 0.000000 24 1 0 -1.439745 4.237853 -0.881213 25 1 0 -1.439745 4.237853 0.881213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8226872 0.2729782 0.2496805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 701.2265416003 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.93D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 9.18D-07 NBFU= 297 124 Initial guess from the checkpoint file: "/scratch/webmo-13362/672878/Gau-31237.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -577.025674068 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 421 NBasis= 423 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 421 NOA= 47 NOB= 47 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.13227425D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 72. 72 vectors produced by pass 0 Test12= 2.44D-14 1.39D-09 XBig12= 3.03D+02 1.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.44D-14 1.39D-09 XBig12= 5.85D+01 1.48D+00. 72 vectors produced by pass 2 Test12= 2.44D-14 1.39D-09 XBig12= 7.03D-01 1.02D-01. 72 vectors produced by pass 3 Test12= 2.44D-14 1.39D-09 XBig12= 2.99D-03 6.41D-03. 72 vectors produced by pass 4 Test12= 2.44D-14 1.39D-09 XBig12= 7.76D-06 2.57D-04. 68 vectors produced by pass 5 Test12= 2.44D-14 1.39D-09 XBig12= 1.08D-08 1.09D-05. 25 vectors produced by pass 6 Test12= 2.44D-14 1.39D-09 XBig12= 1.23D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.39D-09 XBig12= 1.35D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.88D-15 Solved reduced A of dimension 456 with 72 vectors. Isotropic polarizability for W= 0.000000 153.09 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16585 -19.10445 -10.29717 -10.22753 -10.19827 Alpha occ. eigenvalues -- -10.19748 -10.18851 -10.18837 -10.18825 -10.18713 Alpha occ. eigenvalues -- -10.18640 -10.18465 -10.16974 -1.10339 -1.01638 Alpha occ. eigenvalues -- -0.87835 -0.81727 -0.78279 -0.76411 -0.75048 Alpha occ. eigenvalues -- -0.67471 -0.63377 -0.62154 -0.58957 -0.55890 Alpha occ. eigenvalues -- -0.53242 -0.51473 -0.49555 -0.48069 -0.47195 Alpha occ. eigenvalues -- -0.46010 -0.44134 -0.43693 -0.42819 -0.41118 Alpha occ. eigenvalues -- -0.39860 -0.39312 -0.39119 -0.36842 -0.36596 Alpha occ. eigenvalues -- -0.35658 -0.35574 -0.31744 -0.30552 -0.28048 Alpha occ. eigenvalues -- -0.27147 -0.24538 Alpha virt. eigenvalues -- -0.07697 -0.02694 -0.00087 0.00353 0.00747 Alpha virt. eigenvalues -- 0.01533 0.02320 0.03194 0.03895 0.03997 Alpha virt. eigenvalues -- 0.04341 0.05269 0.05409 0.06314 0.06372 Alpha virt. eigenvalues -- 0.06944 0.07462 0.07591 0.08793 0.08865 Alpha virt. eigenvalues -- 0.09354 0.09878 0.10483 0.11689 0.12069 Alpha virt. eigenvalues -- 0.12200 0.13343 0.13445 0.14314 0.14335 Alpha virt. eigenvalues -- 0.14810 0.15058 0.15602 0.15889 0.16314 Alpha virt. eigenvalues -- 0.16788 0.17465 0.17750 0.18713 0.19077 Alpha virt. eigenvalues -- 0.19485 0.19630 0.19867 0.20612 0.20780 Alpha virt. eigenvalues -- 0.20882 0.21103 0.21227 0.22536 0.22692 Alpha virt. eigenvalues -- 0.23073 0.23367 0.24251 0.24592 0.24713 Alpha virt. eigenvalues -- 0.25516 0.26389 0.27867 0.28457 0.28760 Alpha virt. eigenvalues -- 0.29019 0.29587 0.29964 0.30964 0.31199 Alpha virt. eigenvalues -- 0.31574 0.32251 0.33833 0.34342 0.35359 Alpha virt. eigenvalues -- 0.35825 0.36316 0.38345 0.39669 0.39701 Alpha virt. eigenvalues -- 0.40376 0.43397 0.45236 0.45899 0.45945 Alpha virt. eigenvalues -- 0.48134 0.48695 0.49095 0.49549 0.50370 Alpha virt. eigenvalues -- 0.50518 0.51270 0.51976 0.52229 0.52616 Alpha virt. eigenvalues -- 0.53011 0.53462 0.54455 0.55429 0.55515 Alpha virt. eigenvalues -- 0.56218 0.56626 0.58278 0.59092 0.59408 Alpha virt. eigenvalues -- 0.60116 0.60773 0.62048 0.62207 0.62915 Alpha virt. eigenvalues -- 0.63108 0.63596 0.64317 0.65117 0.65846 Alpha virt. eigenvalues -- 0.66949 0.67579 0.69084 0.69339 0.70223 Alpha virt. eigenvalues -- 0.70392 0.71373 0.72454 0.72508 0.73644 Alpha virt. eigenvalues -- 0.75147 0.75797 0.75801 0.77317 0.78703 Alpha virt. eigenvalues -- 0.79334 0.79623 0.80275 0.80747 0.82201 Alpha virt. eigenvalues -- 0.82593 0.83701 0.83925 0.84199 0.85181 Alpha virt. eigenvalues -- 0.85226 0.86208 0.89149 0.90753 0.90755 Alpha virt. eigenvalues -- 0.93145 0.93499 0.93732 0.94920 0.97328 Alpha virt. eigenvalues -- 0.99971 1.01443 1.02620 1.04638 1.07412 Alpha virt. eigenvalues -- 1.08860 1.09007 1.10702 1.10719 1.12942 Alpha virt. eigenvalues -- 1.13626 1.14977 1.16188 1.16765 1.17041 Alpha virt. eigenvalues -- 1.19487 1.20660 1.21406 1.21603 1.21857 Alpha virt. eigenvalues -- 1.22579 1.23804 1.24562 1.26448 1.27579 Alpha virt. eigenvalues -- 1.30972 1.31362 1.32162 1.32603 1.33527 Alpha virt. eigenvalues -- 1.33912 1.35512 1.36407 1.39245 1.39777 Alpha virt. eigenvalues -- 1.42521 1.45153 1.46286 1.47495 1.48906 Alpha virt. eigenvalues -- 1.51001 1.53478 1.55460 1.55933 1.56095 Alpha virt. eigenvalues -- 1.57669 1.58889 1.60307 1.60398 1.65179 Alpha virt. eigenvalues -- 1.66135 1.66363 1.71099 1.71724 1.74328 Alpha virt. eigenvalues -- 1.75496 1.76457 1.77065 1.77142 1.78399 Alpha virt. eigenvalues -- 1.79955 1.85140 1.87438 1.88689 1.91447 Alpha virt. eigenvalues -- 1.92509 1.95063 1.99175 2.01557 2.05345 Alpha virt. eigenvalues -- 2.09176 2.12230 2.13591 2.16816 2.18461 Alpha virt. eigenvalues -- 2.20215 2.21662 2.22287 2.24086 2.27199 Alpha virt. eigenvalues -- 2.29794 2.31227 2.32952 2.33761 2.37462 Alpha virt. eigenvalues -- 2.38457 2.40793 2.46903 2.47911 2.49060 Alpha virt. eigenvalues -- 2.51849 2.58125 2.59982 2.62947 2.63852 Alpha virt. eigenvalues -- 2.66127 2.66162 2.66599 2.67884 2.69345 Alpha virt. eigenvalues -- 2.72482 2.73505 2.73747 2.74493 2.75910 Alpha virt. eigenvalues -- 2.76522 2.77740 2.80365 2.81071 2.82842 Alpha virt. eigenvalues -- 2.83084 2.83913 2.85715 2.86840 2.90035 Alpha virt. eigenvalues -- 2.93810 2.93960 2.95808 2.96979 3.05959 Alpha virt. eigenvalues -- 3.08996 3.09008 3.11164 3.12000 3.12401 Alpha virt. eigenvalues -- 3.16770 3.17911 3.18902 3.18969 3.22302 Alpha virt. eigenvalues -- 3.23940 3.24473 3.27644 3.27675 3.28826 Alpha virt. eigenvalues -- 3.29676 3.31501 3.31646 3.33399 3.34158 Alpha virt. eigenvalues -- 3.34944 3.35670 3.38232 3.39314 3.41568 Alpha virt. eigenvalues -- 3.42104 3.43645 3.43674 3.44458 3.46647 Alpha virt. eigenvalues -- 3.48241 3.50804 3.51289 3.52275 3.55415 Alpha virt. eigenvalues -- 3.55751 3.56344 3.58665 3.59161 3.59372 Alpha virt. eigenvalues -- 3.60812 3.61977 3.62415 3.63289 3.64605 Alpha virt. eigenvalues -- 3.68327 3.70050 3.70816 3.73752 3.74572 Alpha virt. eigenvalues -- 3.75242 3.75927 3.77050 3.80596 3.84630 Alpha virt. eigenvalues -- 3.85237 3.86627 3.89811 3.92013 3.93843 Alpha virt. eigenvalues -- 3.96058 3.97996 4.02074 4.06710 4.07340 Alpha virt. eigenvalues -- 4.13228 4.16108 4.20404 4.22747 4.23264 Alpha virt. eigenvalues -- 4.25620 4.43082 4.50284 4.53660 4.57315 Alpha virt. eigenvalues -- 4.65273 4.78569 4.81371 5.00861 5.07648 Alpha virt. eigenvalues -- 5.10124 5.29068 5.31926 5.44316 5.84310 Alpha virt. eigenvalues -- 6.12122 6.78025 6.91130 6.94907 7.00881 Alpha virt. eigenvalues -- 7.05870 7.12433 7.23829 7.28382 7.46311 Alpha virt. eigenvalues -- 7.52073 23.67004 23.86747 23.92581 23.99105 Alpha virt. eigenvalues -- 24.01485 24.02477 24.06034 24.11946 24.13184 Alpha virt. eigenvalues -- 24.14420 24.26067 50.01447 50.04690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286904 0.024379 -0.057474 -0.029831 -0.029831 0.116239 2 C 0.024379 5.237480 0.418418 0.417336 0.417336 -0.075128 3 H -0.057474 0.418418 0.556024 -0.027498 -0.027498 0.011450 4 H -0.029831 0.417336 -0.027498 0.558824 -0.032514 -0.000799 5 H -0.029831 0.417336 -0.027498 -0.032514 0.558824 -0.000799 6 O 0.116239 -0.075128 0.011450 -0.000799 -0.000799 8.382232 7 C -0.077346 0.102915 0.005179 -0.005564 -0.005564 -0.010756 8 C -0.229025 0.022427 0.001097 -0.000945 -0.000945 -0.012088 9 C 0.015138 -0.017292 -0.000328 -0.001054 -0.001054 0.128152 10 C -0.006636 -0.003035 0.000021 -0.000128 -0.000128 0.019656 11 C -0.003395 -0.001056 0.000001 -0.000009 -0.000009 0.004066 12 C 0.001031 -0.000212 0.000000 0.000000 0.000000 0.000962 13 C -0.000251 0.000027 -0.000000 -0.000000 -0.000000 -0.000108 14 C 0.006516 -0.001063 -0.000002 -0.000002 -0.000002 0.000373 15 C 0.004043 0.000768 -0.000023 0.000025 0.000025 0.005157 16 H 0.000140 -0.000066 -0.000000 -0.000000 -0.000000 -0.000250 17 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000016 0.000000 0.000000 -0.000000 -0.000000 -0.000007 21 H 0.001687 -0.000167 -0.000000 0.000000 0.000000 0.000245 22 H 0.007555 -0.002115 -0.000002 0.000006 0.000006 0.012798 23 O -0.073186 0.010087 0.000433 -0.000205 -0.000205 -0.070766 24 H 0.438024 -0.034457 -0.003371 0.006865 -0.007613 -0.037518 25 H 0.438024 -0.034457 -0.003371 -0.007613 0.006865 -0.037518 7 8 9 10 11 12 1 C -0.077346 -0.229025 0.015138 -0.006636 -0.003395 0.001031 2 C 0.102915 0.022427 -0.017292 -0.003035 -0.001056 -0.000212 3 H 0.005179 0.001097 -0.000328 0.000021 0.000001 0.000000 4 H -0.005564 -0.000945 -0.001054 -0.000128 -0.000009 0.000000 5 H -0.005564 -0.000945 -0.001054 -0.000128 -0.000009 0.000000 6 O -0.010756 -0.012088 0.128152 0.019656 0.004066 0.000962 7 C 6.019165 0.308580 -0.684367 -0.244318 -0.302716 -0.004663 8 C 0.308580 7.069926 0.295725 -0.823955 -0.568243 -0.197438 9 C -0.684367 0.295725 5.573284 0.381438 -0.301054 0.003251 10 C -0.244318 -0.823955 0.381438 5.414116 0.856863 0.012520 11 C -0.302716 -0.568243 -0.301054 0.856863 6.164410 0.210222 12 C -0.004663 -0.197438 0.003251 0.012520 0.210222 5.523874 13 C -0.020893 -0.015254 -0.069273 -0.271233 0.112855 0.403595 14 C 0.152796 -0.301562 -0.100726 0.196303 -0.261392 0.350241 15 C -0.042496 0.587761 0.152141 -0.096541 -0.335972 -0.424478 16 H -0.004917 0.018638 -0.020683 -0.042459 0.018483 -0.007900 17 H 0.000080 0.001557 0.002443 0.026462 -0.000220 0.016105 18 H -0.000069 -0.000129 -0.001270 -0.001691 0.023476 -0.066516 19 H 0.000009 0.000663 0.004192 0.011820 -0.022014 0.389557 20 H -0.000468 0.005171 -0.011459 -0.062056 0.431676 -0.053785 21 H 0.000635 -0.021272 0.403280 -0.082528 -0.002751 0.012450 22 H -0.001364 0.318194 -0.002446 -0.043635 -0.006233 0.004752 23 O 0.300828 -0.089072 0.108407 0.041017 0.025713 0.002179 24 H -0.012011 0.007972 -0.008590 -0.000642 -0.000140 -0.000004 25 H -0.012011 0.007972 -0.008590 -0.000642 -0.000140 -0.000004 13 14 15 16 17 18 1 C -0.000251 0.006516 0.004043 0.000140 0.000001 -0.000000 2 C 0.000027 -0.001063 0.000768 -0.000066 0.000000 -0.000000 3 H -0.000000 -0.000002 -0.000023 -0.000000 -0.000000 0.000000 4 H -0.000000 -0.000002 0.000025 -0.000000 0.000000 0.000000 5 H -0.000000 -0.000002 0.000025 -0.000000 0.000000 0.000000 6 O -0.000108 0.000373 0.005157 -0.000250 0.000000 0.000000 7 C -0.020893 0.152796 -0.042496 -0.004917 0.000080 -0.000069 8 C -0.015254 -0.301562 0.587761 0.018638 0.001557 -0.000129 9 C -0.069273 -0.100726 0.152141 -0.020683 0.002443 -0.001270 10 C -0.271233 0.196303 -0.096541 -0.042459 0.026462 -0.001691 11 C 0.112855 -0.261392 -0.335972 0.018483 -0.000220 0.023476 12 C 0.403595 0.350241 -0.424478 -0.007900 0.016105 -0.066516 13 C 5.092898 0.411338 0.083872 0.020142 -0.066461 0.433194 14 C 0.411338 6.193435 -0.676366 -0.077153 0.390648 -0.065029 15 C 0.083872 -0.676366 6.860698 0.420236 -0.033112 0.014954 16 H 0.020142 -0.077153 0.420236 0.594651 -0.006557 -0.000415 17 H -0.066461 0.390648 -0.033112 -0.006557 0.587711 -0.005565 18 H 0.433194 -0.065029 0.014954 -0.000415 -0.005565 0.586157 19 H -0.058719 0.013239 -0.001205 0.000110 -0.000407 -0.005721 20 H 0.020699 -0.003206 0.005084 -0.000471 0.000097 -0.000397 21 H 0.000232 -0.000501 0.001344 -0.000226 0.000025 -0.000003 22 H -0.001017 0.013894 0.023009 0.003402 0.000047 -0.000001 23 O 0.000009 0.002756 -0.001146 0.000121 -0.000000 0.000000 24 H 0.000001 -0.000035 -0.000011 -0.000001 0.000000 -0.000000 25 H 0.000001 -0.000035 -0.000011 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000016 0.001687 0.007555 -0.073186 0.438024 2 C 0.000000 0.000000 -0.000167 -0.002115 0.010087 -0.034457 3 H -0.000000 0.000000 -0.000000 -0.000002 0.000433 -0.003371 4 H 0.000000 -0.000000 0.000000 0.000006 -0.000205 0.006865 5 H 0.000000 -0.000000 0.000000 0.000006 -0.000205 -0.007613 6 O 0.000000 -0.000007 0.000245 0.012798 -0.070766 -0.037518 7 C 0.000009 -0.000468 0.000635 -0.001364 0.300828 -0.012011 8 C 0.000663 0.005171 -0.021272 0.318194 -0.089072 0.007972 9 C 0.004192 -0.011459 0.403280 -0.002446 0.108407 -0.008590 10 C 0.011820 -0.062056 -0.082528 -0.043635 0.041017 -0.000642 11 C -0.022014 0.431676 -0.002751 -0.006233 0.025713 -0.000140 12 C 0.389557 -0.053785 0.012450 0.004752 0.002179 -0.000004 13 C -0.058719 0.020699 0.000232 -0.001017 0.000009 0.000001 14 C 0.013239 -0.003206 -0.000501 0.013894 0.002756 -0.000035 15 C -0.001205 0.005084 0.001344 0.023009 -0.001146 -0.000011 16 H 0.000110 -0.000471 -0.000226 0.003402 0.000121 -0.000001 17 H -0.000407 0.000097 0.000025 0.000047 -0.000000 0.000000 18 H -0.005721 -0.000397 -0.000003 -0.000001 0.000000 -0.000000 19 H 0.586755 -0.006241 -0.000050 -0.000000 0.000001 0.000000 20 H -0.006241 0.576018 0.007177 0.000080 -0.000194 -0.000000 21 H -0.000050 0.007177 0.538981 0.007674 0.009000 0.000013 22 H -0.000000 0.000080 0.007674 0.575086 0.002270 0.000053 23 O 0.000001 -0.000194 0.009000 0.002270 8.214313 -0.000438 24 H 0.000000 -0.000000 0.000013 0.000053 -0.000438 0.566576 25 H 0.000000 -0.000000 0.000013 0.000053 -0.000438 -0.043028 25 1 C 0.438024 2 C -0.034457 3 H -0.003371 4 H -0.007613 5 H 0.006865 6 O -0.037518 7 C -0.012011 8 C 0.007972 9 C -0.008590 10 C -0.000642 11 C -0.000140 12 C -0.000004 13 C 0.000001 14 C -0.000035 15 C -0.000011 16 H -0.000001 17 H 0.000000 18 H -0.000000 19 H 0.000000 20 H -0.000000 21 H 0.000013 22 H 0.000053 23 O -0.000438 24 H -0.043028 25 H 0.566576 Mulliken charges: 1 1 C 0.167310 2 C -0.482126 3 H 0.126943 4 H 0.123105 5 H 0.123105 6 O -0.435594 7 C 0.539337 8 C -0.385753 9 C 0.160734 10 C 0.719412 11 C -0.042419 12 C -0.175737 13 C -0.075654 14 C -0.244464 15 C -0.547758 16 H 0.085175 17 H 0.087147 18 H 0.089024 19 H 0.088012 20 H 0.092297 21 H 0.124743 22 H 0.087935 23 O -0.481486 24 H 0.128356 25 H 0.128356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.424023 2 C -0.108974 6 O -0.435594 7 C 0.539337 8 C -0.297818 9 C 0.285477 10 C 0.719412 11 C 0.049878 12 C -0.087725 13 C 0.013370 14 C -0.157317 15 C -0.462583 23 O -0.481486 APT charges: 1 1 C 0.598824 2 C 0.038916 3 H -0.016405 4 H -0.003780 5 H -0.003780 6 O -1.062834 7 C 1.547991 8 C -0.507261 9 C 0.328308 10 C -0.081605 11 C -0.022773 12 C -0.035401 13 C -0.042924 14 C -0.059301 15 C -0.040446 16 H 0.043456 17 H 0.029628 18 H 0.035012 19 H 0.029893 20 H 0.043006 21 H 0.056545 22 H 0.049906 23 O -0.827222 24 H -0.048877 25 H -0.048877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.501069 2 C 0.014952 6 O -1.062834 7 C 1.547991 8 C -0.457356 9 C 0.384853 10 C -0.081605 11 C 0.020233 12 C -0.005508 13 C -0.007912 14 C -0.029673 15 C 0.003010 23 O -0.827222 Electronic spatial extent (au): = 4214.3316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9953 Y= -0.6709 Z= 0.0000 Tot= 2.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2089 YY= -59.0334 ZZ= -80.6994 XY= 1.2112 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5617 YY= 13.6139 ZZ= -8.0522 XY= 1.2112 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6570 YYY= 37.8313 ZZZ= 0.0000 XYY= -5.3692 XXY= -17.3104 XXZ= 0.0000 XZZ= -6.3021 YZZ= 24.0961 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -693.0076 YYYY= -4358.2062 ZZZZ= -104.0681 XXXY= 376.4110 XXXZ= -0.0000 YYYX= 275.3462 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -905.6990 XXZZ= -139.7142 YYZZ= -889.7454 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 131.7616 N-N= 7.012265416003D+02 E-N=-2.746979131328D+03 KE= 5.746569825248D+02 Symmetry A' KE= 5.536048350685D+02 Symmetry A" KE= 2.105214745628D+01 Exact polarizability: 137.810 -17.928 238.274 -0.000 -0.000 83.174 Approx polarizability: 228.809 -12.839 316.589 -0.000 0.000 129.751 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 --- -3.2409 -1.6038 -0.0007 -0.0004 0.0003 1.1939 Low frequencies --- 23.3625 61.3863 67.4926 Diagonal vibrational polarizability: 8.0271369 30.6331100 49.2247965 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 A" A" A' Frequencies -- 23.3609 61.3799 67.4925 Red. masses -- 3.7690 3.6307 4.2668 Frc consts -- 0.0012 0.0081 0.0115 IR Inten -- 0.6904 0.2185 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.00 0.00 0.13 0.12 0.00 -0.00 2 6 -0.00 0.00 0.23 -0.00 0.00 -0.22 0.26 -0.12 0.00 3 1 -0.00 0.00 0.24 -0.00 0.00 -0.31 0.38 -0.06 -0.00 4 1 -0.11 -0.07 0.31 0.14 0.15 -0.31 0.25 -0.21 -0.00 5 1 0.11 0.07 0.31 -0.14 -0.15 -0.31 0.25 -0.21 0.00 6 8 -0.00 0.00 0.02 0.00 0.00 0.26 -0.02 -0.07 0.00 7 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.12 -0.01 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 0.15 -0.17 -0.05 0.00 9 6 0.00 0.00 -0.08 0.00 0.00 -0.06 -0.16 -0.05 0.00 10 6 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.08 -0.01 0.00 11 6 0.00 0.00 0.16 -0.00 0.00 -0.00 0.02 -0.07 0.00 12 6 -0.00 0.00 0.23 -0.00 0.00 0.04 0.13 -0.03 -0.00 13 6 -0.00 -0.00 0.08 -0.00 -0.00 0.02 0.13 0.09 -0.00 14 6 -0.00 -0.00 -0.13 -0.00 -0.00 -0.05 0.04 0.15 -0.00 15 6 0.00 -0.00 -0.19 0.00 -0.00 -0.07 -0.07 0.10 0.00 16 1 0.00 -0.00 -0.36 0.00 -0.00 -0.14 -0.14 0.15 0.00 17 1 -0.00 -0.00 -0.25 -0.00 -0.00 -0.08 0.05 0.25 -0.00 18 1 -0.00 -0.00 0.13 -0.00 -0.00 0.04 0.22 0.13 -0.00 19 1 -0.00 0.00 0.39 -0.00 0.00 0.08 0.20 -0.08 -0.00 20 1 0.00 0.00 0.27 0.00 0.00 0.01 0.01 -0.17 0.00 21 1 0.00 0.00 -0.10 0.00 0.00 -0.26 -0.16 -0.09 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.38 -0.17 -0.06 0.00 23 8 0.00 -0.00 -0.18 0.00 -0.00 -0.18 -0.11 0.08 -0.00 24 1 0.11 0.07 -0.06 -0.13 -0.16 0.22 0.12 0.08 -0.00 25 1 -0.11 -0.07 -0.06 0.13 0.16 0.22 0.12 0.08 0.00 4 5 6 A" A" A' Frequencies -- 69.0848 100.9054 179.7861 Red. masses -- 2.5826 3.5385 4.1570 Frc consts -- 0.0073 0.0212 0.0792 IR Inten -- 0.4792 1.0407 2.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 -0.00 0.00 -0.14 0.05 -0.09 -0.00 2 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.18 0.11 0.00 3 1 0.00 -0.00 0.21 -0.00 0.00 -0.18 -0.42 -0.01 0.00 4 1 0.26 -0.06 -0.20 -0.19 0.06 0.14 -0.17 0.27 0.00 5 1 -0.26 0.06 -0.20 0.19 -0.06 0.14 -0.17 0.27 -0.00 6 8 -0.00 -0.00 -0.05 -0.00 0.00 0.03 0.19 -0.02 -0.00 7 6 -0.00 -0.00 -0.06 0.00 0.00 0.12 0.15 -0.00 0.00 8 6 -0.00 -0.00 -0.18 0.00 0.00 0.10 0.00 -0.09 0.00 9 6 -0.00 -0.00 -0.12 0.00 0.00 -0.18 -0.13 -0.04 -0.00 10 6 -0.00 -0.00 -0.09 0.00 0.00 -0.18 -0.15 -0.05 -0.00 11 6 0.00 -0.00 -0.06 0.00 0.00 -0.13 -0.06 -0.11 -0.00 12 6 0.00 -0.00 0.05 -0.00 0.00 0.05 0.06 -0.06 0.00 13 6 0.00 0.00 0.13 -0.00 -0.00 0.16 0.07 0.06 0.00 14 6 0.00 0.00 0.09 -0.00 -0.00 0.05 -0.03 0.12 -0.00 15 6 -0.00 0.00 -0.02 0.00 -0.00 -0.13 -0.14 0.06 -0.00 16 1 -0.00 0.00 -0.03 0.00 -0.00 -0.21 -0.21 0.11 -0.00 17 1 0.00 0.00 0.16 -0.00 -0.00 0.10 -0.02 0.22 -0.00 18 1 0.00 0.00 0.22 -0.00 -0.00 0.31 0.15 0.09 0.00 19 1 0.00 -0.00 0.07 -0.00 0.00 0.12 0.14 -0.11 0.00 20 1 0.00 -0.00 -0.11 0.00 0.00 -0.19 -0.07 -0.20 -0.00 21 1 -0.00 -0.00 -0.05 0.00 -0.00 -0.37 -0.13 0.04 -0.00 22 1 -0.00 -0.00 -0.26 0.00 0.00 0.31 0.02 -0.21 0.00 23 8 -0.00 0.00 0.07 0.00 -0.00 0.20 0.15 0.09 0.00 24 1 -0.24 0.05 0.39 0.16 -0.03 -0.27 0.04 -0.19 0.01 25 1 0.24 -0.05 0.39 -0.16 0.03 -0.27 0.04 -0.19 -0.01 7 8 9 A" A' A" Frequencies -- 185.3923 233.4918 262.3989 Red. masses -- 1.9474 6.3978 1.4205 Frc consts -- 0.0394 0.2055 0.0576 IR Inten -- 1.0910 0.3085 0.1060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.16 0.00 -0.00 0.00 -0.09 2 6 -0.00 0.00 0.03 -0.02 0.23 -0.00 -0.00 0.00 -0.01 3 1 -0.00 0.00 0.46 -0.13 0.18 -0.00 0.00 0.00 0.53 4 1 0.25 -0.26 -0.17 -0.02 0.30 0.00 0.26 -0.35 -0.21 5 1 -0.25 0.26 -0.17 -0.02 0.30 -0.00 -0.26 0.35 -0.21 6 8 -0.00 0.00 -0.17 -0.00 0.11 0.00 0.00 0.00 0.10 7 6 -0.00 0.00 0.00 -0.10 0.14 -0.00 -0.00 0.00 0.03 8 6 -0.00 0.00 0.21 -0.16 0.02 -0.00 -0.00 0.00 -0.03 9 6 0.00 -0.00 -0.03 -0.03 -0.07 0.00 -0.00 -0.00 0.08 10 6 0.00 -0.00 0.01 0.05 -0.11 0.00 -0.00 -0.00 -0.02 11 6 0.00 0.00 0.00 0.09 -0.15 -0.00 -0.00 -0.00 -0.05 12 6 -0.00 -0.00 0.00 0.07 -0.17 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.01 0.07 -0.21 0.00 0.00 -0.00 0.05 14 6 0.00 -0.00 -0.01 0.05 -0.20 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.06 -0.17 0.00 -0.00 -0.00 -0.05 16 1 0.00 -0.00 -0.03 0.09 -0.20 0.00 -0.00 -0.00 -0.06 17 1 0.00 -0.00 -0.04 0.05 -0.19 0.00 0.00 0.00 0.02 18 1 -0.00 -0.00 -0.03 0.06 -0.21 0.00 0.00 -0.00 0.12 19 1 -0.00 0.00 -0.00 0.04 -0.15 -0.00 0.00 -0.00 -0.01 20 1 0.00 0.00 -0.00 0.08 -0.18 0.00 -0.00 -0.00 -0.06 21 1 0.00 -0.00 -0.30 -0.03 -0.20 0.00 -0.00 0.00 0.25 22 1 -0.00 0.00 0.50 -0.16 0.04 -0.00 -0.00 -0.00 -0.20 23 8 -0.00 0.00 -0.02 -0.09 0.30 0.00 -0.00 0.00 -0.01 24 1 -0.10 0.09 0.09 0.04 0.16 0.00 0.12 -0.06 -0.18 25 1 0.10 -0.09 0.09 0.04 0.16 -0.00 -0.12 0.06 -0.18 10 11 12 A" A' A' Frequencies -- 283.8056 317.5141 387.0577 Red. masses -- 3.0321 5.4921 3.5844 Frc consts -- 0.1439 0.3262 0.3164 IR Inten -- 1.7878 11.2330 4.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 0.04 -0.25 -0.00 0.21 0.02 0.00 2 6 -0.00 -0.00 0.01 -0.11 -0.16 -0.00 0.03 0.25 -0.00 3 1 -0.00 -0.00 -0.29 -0.25 -0.23 0.00 -0.33 0.07 0.00 4 1 -0.14 0.20 0.12 -0.11 -0.06 0.00 0.03 0.51 0.01 5 1 0.14 -0.20 0.12 -0.11 -0.06 -0.00 0.03 0.51 -0.01 6 8 0.00 -0.00 -0.11 0.13 -0.16 0.00 0.02 -0.10 0.00 7 6 -0.00 -0.00 -0.00 -0.06 -0.01 0.00 -0.09 -0.09 0.00 8 6 -0.00 -0.00 0.11 -0.14 -0.01 -0.00 -0.08 -0.06 -0.00 9 6 0.00 -0.00 0.26 -0.02 -0.03 -0.00 -0.04 -0.06 -0.00 10 6 0.00 0.00 -0.03 0.14 0.08 0.00 0.05 0.02 -0.00 11 6 0.00 0.00 -0.15 0.06 0.16 0.00 0.02 0.07 0.00 12 6 -0.00 0.00 -0.05 -0.06 0.12 0.00 -0.04 0.06 -0.00 13 6 -0.00 0.00 0.16 -0.08 0.03 -0.00 -0.04 0.04 -0.00 14 6 -0.00 0.00 -0.02 0.03 -0.03 -0.00 0.01 0.01 0.00 15 6 0.00 0.00 -0.16 0.15 0.03 0.00 0.06 0.03 0.00 16 1 0.00 0.00 -0.24 0.22 -0.02 0.00 0.07 0.02 0.00 17 1 -0.00 -0.00 0.01 0.02 -0.15 0.00 0.00 -0.04 0.00 18 1 -0.00 0.00 0.38 -0.15 -0.01 -0.00 -0.07 0.03 -0.00 19 1 -0.00 0.00 -0.06 -0.14 0.17 0.00 -0.06 0.07 0.00 20 1 0.00 0.00 -0.21 0.08 0.28 0.00 0.02 0.13 0.00 21 1 0.00 -0.00 0.50 -0.01 -0.19 0.00 -0.03 -0.14 0.00 22 1 -0.00 -0.00 -0.12 -0.14 0.02 -0.00 -0.08 -0.05 -0.00 23 8 -0.00 -0.00 -0.07 -0.06 0.28 0.00 -0.09 -0.19 -0.00 24 1 -0.11 0.06 0.15 0.03 -0.32 0.01 0.20 0.05 0.01 25 1 0.11 -0.06 0.15 0.03 -0.32 -0.01 0.20 0.05 -0.01 13 14 15 A" A" A' Frequencies -- 411.5057 497.8584 514.7283 Red. masses -- 2.8211 2.8366 4.1597 Frc consts -- 0.2815 0.4142 0.6493 IR Inten -- 0.0266 10.7515 3.0175 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 0.13 -0.12 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 3 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.25 -0.12 -0.00 4 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.17 0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.17 -0.01 6 8 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.12 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.13 -0.01 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.07 0.16 0.18 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 -0.06 0.25 0.15 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.29 -0.08 -0.03 -0.00 11 6 -0.00 -0.00 0.21 -0.00 -0.00 -0.01 -0.08 -0.07 -0.00 12 6 0.00 -0.00 -0.20 0.00 0.00 -0.13 0.03 -0.05 0.00 13 6 0.00 -0.00 -0.01 0.00 0.00 0.18 0.05 -0.01 -0.00 14 6 0.00 -0.00 0.21 0.00 0.00 -0.12 -0.01 0.02 0.00 15 6 0.00 -0.00 -0.19 -0.00 -0.00 0.00 -0.11 -0.04 -0.00 16 1 0.00 -0.00 -0.48 -0.00 0.00 -0.32 -0.18 0.01 0.00 17 1 -0.00 0.00 0.43 0.00 0.00 -0.45 -0.00 0.11 0.00 18 1 -0.00 -0.00 -0.05 -0.00 0.00 0.29 0.08 0.01 -0.00 19 1 -0.00 -0.00 -0.45 0.00 -0.00 -0.43 0.09 -0.09 0.00 20 1 -0.00 -0.00 0.47 -0.00 -0.00 -0.28 -0.09 -0.16 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 -0.35 0.24 0.33 0.00 22 1 -0.00 0.00 0.05 0.00 0.00 0.24 0.11 0.51 0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.15 0.06 -0.00 24 1 0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.12 -0.10 0.01 25 1 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.12 -0.10 -0.01 16 17 18 A' A' A" Frequencies -- 585.6223 636.0141 696.0907 Red. masses -- 6.8175 6.4152 2.2450 Frc consts -- 1.3776 1.5289 0.6409 IR Inten -- 19.3332 0.1367 26.8265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 2 6 0.02 0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 3 1 0.10 0.09 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 4 1 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 5 1 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 6 8 -0.07 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 7 6 -0.01 -0.07 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.11 8 6 0.08 -0.16 0.00 -0.03 -0.03 0.00 -0.00 0.00 0.02 9 6 0.26 -0.26 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.06 10 6 0.10 -0.27 -0.00 -0.12 -0.06 -0.00 -0.00 -0.00 -0.10 11 6 -0.19 -0.10 -0.00 -0.28 0.13 -0.00 -0.00 -0.00 0.11 12 6 -0.17 -0.04 0.00 0.10 0.34 0.00 -0.00 -0.00 -0.16 13 6 -0.12 0.29 -0.00 0.13 0.06 -0.00 0.00 0.00 0.11 14 6 0.10 0.15 0.00 0.33 -0.13 0.00 0.00 -0.00 -0.16 15 6 0.10 0.07 -0.00 -0.07 -0.30 -0.00 -0.00 -0.00 0.09 16 1 -0.13 0.24 -0.00 -0.21 -0.20 0.00 -0.00 -0.00 0.51 17 1 0.09 -0.06 0.00 0.35 0.02 0.00 0.00 -0.00 0.06 18 1 -0.10 0.30 -0.00 -0.27 -0.12 -0.00 -0.00 0.00 0.58 19 1 0.06 -0.20 0.00 0.24 0.25 0.00 0.00 -0.00 0.02 20 1 -0.17 0.12 0.00 -0.29 -0.02 0.00 -0.00 -0.00 0.48 21 1 0.26 -0.30 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.07 22 1 0.06 0.01 -0.00 -0.02 -0.09 0.00 -0.00 0.00 -0.22 23 8 -0.01 0.15 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.04 24 1 -0.06 0.11 -0.00 -0.01 0.01 -0.00 -0.03 0.01 0.02 25 1 -0.06 0.11 0.00 -0.01 0.01 0.00 0.03 -0.01 0.02 19 20 21 A" A' A" Frequencies -- 723.4459 750.2438 784.5734 Red. masses -- 1.9221 6.8040 2.5295 Frc consts -- 0.5927 2.2564 0.9174 IR Inten -- 16.3884 1.7977 39.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.06 -0.05 0.00 0.00 -0.00 -0.02 2 6 -0.00 0.00 0.00 -0.07 -0.09 -0.00 -0.00 -0.00 -0.01 3 1 0.00 0.00 0.01 0.04 -0.04 -0.00 -0.00 -0.00 0.04 4 1 -0.03 -0.02 0.02 -0.06 -0.19 -0.01 -0.07 -0.06 0.04 5 1 0.03 0.02 0.02 -0.06 -0.19 0.01 0.07 0.06 0.04 6 8 0.00 -0.00 -0.05 0.26 0.17 0.00 -0.00 0.00 -0.04 7 6 0.00 0.00 0.24 -0.04 0.22 -0.00 -0.00 0.00 0.21 8 6 -0.00 0.00 0.01 -0.26 0.24 -0.00 0.00 0.00 -0.06 9 6 0.00 0.00 -0.09 0.00 0.06 0.00 0.00 0.00 -0.06 10 6 -0.00 -0.00 -0.01 0.04 -0.09 0.00 -0.00 -0.00 0.22 11 6 -0.00 -0.00 0.04 -0.12 -0.12 -0.00 0.00 0.00 -0.08 12 6 -0.00 0.00 0.04 -0.11 -0.13 0.00 -0.00 0.00 0.01 13 6 0.00 0.00 0.05 -0.05 0.13 -0.00 0.00 -0.00 -0.13 14 6 0.00 -0.00 0.03 0.16 0.00 0.00 -0.00 0.00 0.01 15 6 0.00 -0.00 0.04 0.12 -0.00 -0.00 -0.00 -0.00 -0.10 16 1 -0.00 -0.00 -0.28 -0.00 0.09 -0.00 -0.00 -0.00 0.01 17 1 0.00 -0.00 -0.39 0.15 -0.18 0.00 -0.00 -0.00 0.53 18 1 -0.00 0.00 -0.43 -0.05 0.13 -0.00 0.00 -0.00 0.49 19 1 0.00 -0.00 -0.42 0.08 -0.27 0.00 0.00 -0.00 0.52 20 1 -0.00 -0.00 -0.32 -0.12 -0.03 -0.00 0.00 -0.00 -0.02 21 1 -0.00 0.00 0.23 0.00 -0.13 -0.00 0.00 -0.00 -0.07 22 1 -0.00 0.00 -0.39 -0.27 0.33 0.00 0.00 -0.00 -0.09 23 8 0.00 -0.00 -0.07 -0.05 -0.23 0.00 0.00 -0.00 -0.06 24 1 -0.07 0.02 0.04 0.05 -0.18 -0.00 -0.12 -0.02 0.07 25 1 0.07 -0.02 0.04 0.05 -0.18 0.00 0.12 0.02 0.07 22 23 24 A" A' A" Frequencies -- 813.0601 847.6877 848.4565 Red. masses -- 1.1196 3.7356 1.2711 Frc consts -- 0.4361 1.5816 0.5391 IR Inten -- 0.0378 4.5081 0.4124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.08 0.07 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.04 -0.04 0.06 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 -0.18 0.40 0.29 -0.00 0.00 0.00 0.00 4 1 0.33 0.28 -0.18 -0.02 -0.25 -0.03 -0.01 -0.01 0.00 5 1 -0.33 -0.28 -0.18 -0.02 -0.25 0.03 0.01 0.01 0.00 6 8 -0.00 0.00 -0.03 0.21 0.01 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.03 -0.06 -0.01 0.00 -0.00 -0.00 -0.02 8 6 0.00 0.00 0.00 -0.07 -0.03 -0.00 -0.00 -0.00 0.02 9 6 -0.00 0.00 -0.02 0.19 -0.14 0.00 0.00 -0.00 -0.01 10 6 -0.00 0.00 0.02 0.02 -0.03 -0.00 0.00 -0.00 0.01 11 6 -0.00 -0.00 -0.00 0.05 0.07 -0.00 0.00 0.00 0.08 12 6 -0.00 -0.00 0.00 0.08 0.13 -0.00 0.00 0.00 0.07 13 6 -0.00 0.00 -0.01 0.05 -0.07 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.17 0.03 0.00 -0.00 0.00 -0.07 15 6 0.00 0.00 -0.01 -0.15 -0.02 0.00 -0.00 -0.00 -0.09 16 1 0.00 0.00 -0.00 -0.17 -0.02 -0.00 -0.00 -0.00 0.52 17 1 0.00 -0.00 0.04 -0.16 0.25 -0.00 -0.00 0.00 0.47 18 1 0.00 0.00 0.04 0.07 -0.06 0.00 0.00 -0.00 -0.01 19 1 0.00 -0.00 0.03 -0.04 0.22 0.00 -0.00 0.00 -0.47 20 1 -0.00 -0.00 -0.02 0.05 0.04 0.00 0.00 0.00 -0.51 21 1 -0.00 0.00 0.02 0.20 -0.33 -0.00 0.00 -0.00 0.02 22 1 0.00 -0.00 -0.05 -0.10 0.17 0.00 -0.00 0.00 -0.03 23 8 0.00 0.00 -0.01 -0.08 -0.05 -0.00 -0.00 -0.00 0.01 24 1 0.41 0.19 -0.23 -0.07 -0.11 -0.01 -0.01 -0.01 0.00 25 1 -0.41 -0.19 -0.23 -0.07 -0.11 0.01 0.01 0.01 0.00 25 26 27 A" A' A" Frequencies -- 895.2180 897.9138 933.8183 Red. masses -- 2.0127 2.7763 1.4739 Frc consts -- 0.9503 1.3188 0.7572 IR Inten -- 11.8236 7.2396 0.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.14 -0.05 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.16 -0.00 0.00 0.00 -0.00 3 1 -0.00 -0.00 -0.01 -0.56 -0.44 0.00 0.00 0.00 0.00 4 1 0.02 0.01 -0.01 -0.04 0.22 0.04 -0.00 -0.00 0.00 5 1 -0.02 -0.01 -0.01 -0.04 0.22 -0.04 0.00 0.00 0.00 6 8 -0.00 0.00 -0.03 -0.11 0.15 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.15 0.03 0.10 -0.00 -0.00 -0.00 -0.01 8 6 -0.00 -0.00 -0.20 -0.08 -0.00 0.00 0.00 0.00 0.05 9 6 0.00 -0.00 0.14 0.09 -0.11 -0.00 -0.00 0.00 -0.04 10 6 0.00 -0.00 -0.05 0.03 -0.04 0.00 -0.00 0.00 0.09 11 6 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 -0.11 12 6 0.00 0.00 0.02 0.04 0.07 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.05 0.02 -0.02 -0.00 -0.00 0.00 0.09 14 6 -0.00 0.00 -0.01 -0.09 0.02 0.00 0.00 0.00 0.02 15 6 -0.00 -0.00 -0.03 -0.08 -0.02 0.00 0.00 -0.00 -0.10 16 1 -0.00 0.00 0.25 -0.11 -0.00 -0.00 0.00 -0.00 0.50 17 1 -0.00 0.00 0.00 -0.09 0.13 0.00 0.00 -0.00 -0.07 18 1 0.00 -0.00 -0.27 0.03 -0.01 0.00 -0.00 0.00 -0.55 19 1 -0.00 0.00 -0.16 -0.01 0.11 0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.17 0.02 0.03 -0.00 0.00 0.00 0.55 21 1 0.00 -0.00 -0.28 0.10 -0.31 0.00 -0.00 0.00 -0.10 22 1 -0.00 -0.00 0.80 -0.07 -0.01 -0.00 0.00 -0.00 -0.30 23 8 0.00 -0.00 -0.03 0.06 -0.02 0.00 0.00 0.00 0.00 24 1 0.01 0.02 -0.01 0.12 0.16 0.01 -0.00 -0.00 0.00 25 1 -0.01 -0.02 -0.01 0.12 0.16 -0.01 0.00 0.00 0.00 28 29 30 A" A' A" Frequencies -- 979.1347 990.1512 997.6589 Red. masses -- 1.3794 4.6281 1.3008 Frc consts -- 0.7792 2.6733 0.7628 IR Inten -- 0.0031 3.8409 1.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.13 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.11 -0.15 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 -0.22 -0.21 -0.00 0.00 0.00 -0.00 4 1 -0.00 -0.00 0.00 -0.14 -0.14 0.02 0.00 0.00 -0.00 5 1 0.00 0.00 0.00 -0.14 -0.14 -0.02 -0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 0.15 0.15 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.12 0.03 -0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.01 0.27 -0.18 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.10 -0.02 -0.00 -0.00 0.00 0.02 10 6 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 11 6 -0.00 0.00 0.09 0.04 0.01 -0.00 0.00 -0.00 -0.03 12 6 0.00 0.00 -0.10 0.01 0.01 0.00 -0.00 -0.00 0.08 13 6 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.10 14 6 -0.00 -0.00 0.09 0.02 -0.01 -0.00 0.00 0.00 0.09 15 6 0.00 0.00 -0.09 0.04 0.01 0.00 -0.00 -0.00 -0.04 16 1 0.00 -0.00 0.45 0.10 -0.03 -0.00 -0.00 -0.00 0.25 17 1 -0.00 -0.00 -0.51 0.02 -0.08 0.00 0.00 -0.00 -0.51 18 1 -0.00 -0.00 -0.03 -0.08 -0.01 0.00 -0.00 0.00 0.56 19 1 0.00 0.00 0.52 -0.02 0.03 -0.00 0.00 -0.00 -0.49 20 1 -0.00 -0.00 -0.47 0.04 -0.01 0.00 0.00 -0.00 0.22 21 1 -0.00 0.00 0.02 -0.11 0.29 0.00 -0.00 0.00 -0.19 22 1 0.00 -0.00 0.06 0.31 -0.44 -0.00 0.00 -0.00 -0.10 23 8 -0.00 -0.00 0.00 -0.22 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 0.14 0.19 -0.01 -0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 0.14 0.19 0.01 0.00 -0.00 0.00 31 32 33 A' A" A' Frequencies -- 1019.4247 1024.3725 1047.1422 Red. masses -- 6.1758 1.1718 2.5400 Frc consts -- 3.7814 0.7245 1.6410 IR Inten -- 1.1291 28.8740 33.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.17 0.00 2 6 0.01 0.03 0.00 0.00 0.00 -0.00 -0.04 -0.08 -0.00 3 1 0.06 0.05 -0.00 -0.00 -0.00 0.00 -0.19 -0.16 0.00 4 1 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.08 0.01 0.03 5 1 0.02 -0.00 0.01 0.00 0.00 0.00 -0.08 0.01 -0.03 6 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.04 -0.09 -0.00 7 6 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 8 6 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.05 0.02 -0.00 9 6 -0.02 0.03 0.00 -0.00 0.00 -0.11 0.03 0.01 0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.03 0.00 11 6 0.40 -0.03 0.00 0.00 -0.00 -0.03 0.04 0.06 0.00 12 6 -0.03 -0.04 -0.00 -0.00 -0.00 0.02 -0.14 -0.10 -0.00 13 6 -0.17 0.35 0.00 -0.00 0.00 -0.01 0.04 -0.10 0.00 14 6 0.06 -0.01 -0.00 0.00 -0.00 0.01 0.16 0.05 0.00 15 6 -0.23 -0.31 0.00 -0.00 -0.00 -0.01 -0.08 -0.00 -0.00 16 1 -0.32 -0.26 -0.00 -0.00 -0.00 0.11 -0.34 0.18 0.00 17 1 0.04 -0.04 0.00 0.00 -0.00 -0.09 0.20 0.38 -0.00 18 1 -0.18 0.36 -0.00 -0.00 0.00 0.07 0.05 -0.11 -0.00 19 1 -0.03 -0.02 0.00 -0.00 -0.00 -0.09 -0.40 0.08 0.00 20 1 0.42 0.02 -0.00 0.00 0.00 0.15 0.06 0.34 -0.00 21 1 -0.02 -0.01 -0.00 -0.00 -0.00 0.83 0.03 -0.03 -0.00 22 1 0.02 -0.04 -0.00 -0.00 0.00 0.49 -0.07 0.14 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 24 1 -0.01 -0.06 0.00 0.00 -0.00 -0.00 0.04 0.24 -0.02 25 1 -0.01 -0.06 -0.00 -0.00 0.00 -0.00 0.04 0.24 0.02 34 35 36 A' A' A' Frequencies -- 1052.8526 1103.8879 1135.8040 Red. masses -- 2.8389 1.6130 2.1874 Frc consts -- 1.8541 1.1580 1.6626 IR Inten -- 37.4780 8.7806 5.6144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.23 -0.00 0.01 0.00 -0.00 0.22 0.02 0.00 2 6 -0.05 -0.11 0.00 -0.01 0.00 0.00 -0.19 0.04 -0.00 3 1 -0.25 -0.20 -0.00 0.01 0.01 -0.00 0.38 0.32 0.00 4 1 -0.11 0.01 0.04 -0.00 -0.02 -0.00 -0.12 -0.51 -0.08 5 1 -0.11 0.01 -0.04 -0.00 -0.02 0.00 -0.12 -0.51 0.08 6 8 0.05 -0.15 -0.00 -0.00 -0.00 0.00 -0.11 -0.02 -0.00 7 6 0.03 -0.06 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 8 6 -0.07 0.05 -0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 9 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 10 6 0.00 0.01 0.00 0.05 0.06 -0.00 0.00 -0.00 -0.00 11 6 -0.03 -0.05 -0.00 -0.09 0.08 0.00 0.00 -0.00 0.00 12 6 0.10 0.05 -0.00 -0.04 -0.09 0.00 0.00 0.00 -0.00 13 6 -0.04 0.10 0.00 0.08 0.04 -0.00 -0.00 -0.00 0.00 14 6 -0.12 -0.05 0.00 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 15 6 0.05 -0.02 -0.00 -0.00 -0.11 0.00 -0.00 0.00 -0.00 16 1 0.24 -0.16 0.00 0.31 -0.34 -0.00 -0.02 0.02 0.00 17 1 -0.15 -0.32 0.00 -0.05 0.24 -0.00 -0.00 -0.00 -0.00 18 1 -0.01 0.13 -0.00 0.52 0.25 0.00 -0.01 -0.01 0.00 19 1 0.35 -0.12 0.00 0.17 -0.24 0.00 -0.01 0.01 0.00 20 1 -0.05 -0.28 0.00 -0.07 0.44 -0.00 -0.00 -0.02 -0.00 21 1 0.01 0.02 -0.00 0.01 -0.09 -0.00 0.00 -0.04 0.00 22 1 -0.09 0.19 -0.00 0.03 -0.22 0.00 -0.02 0.02 0.00 23 8 0.05 0.00 -0.00 -0.01 0.00 -0.00 0.05 0.01 -0.00 24 1 0.05 0.33 -0.03 0.01 -0.01 0.00 0.21 0.03 0.02 25 1 0.05 0.33 0.03 0.01 -0.01 -0.00 0.21 0.03 -0.02 37 38 39 A" A' A' Frequencies -- 1178.0768 1183.7277 1185.6506 Red. masses -- 1.5503 2.2803 1.3039 Frc consts -- 1.2677 1.8825 1.0800 IR Inten -- 3.1794 583.4553 157.2161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.17 -0.02 0.05 0.00 -0.01 0.02 0.00 2 6 0.00 -0.00 -0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.00 -0.00 0.25 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 -0.22 0.11 -0.01 0.01 0.01 -0.00 0.01 0.00 5 1 0.32 0.22 0.11 -0.01 0.01 -0.01 -0.00 0.01 -0.00 6 8 0.00 0.00 -0.05 -0.03 -0.15 -0.00 -0.01 -0.05 -0.00 7 6 -0.00 -0.00 0.01 0.02 0.26 -0.00 0.01 0.10 0.00 8 6 -0.00 -0.00 0.00 0.02 0.02 0.00 0.01 0.00 0.00 9 6 0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.01 -0.00 10 6 -0.00 0.00 -0.00 0.04 -0.06 -0.00 0.02 -0.03 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 12 6 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.04 0.04 -0.00 13 6 -0.00 -0.00 -0.00 -0.04 -0.03 0.00 0.06 0.02 0.00 14 6 0.00 0.00 0.00 -0.01 0.04 -0.00 -0.01 -0.04 0.00 15 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 16 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.16 0.12 0.00 17 1 0.00 0.00 0.00 0.01 0.34 -0.00 -0.04 -0.42 -0.00 18 1 -0.00 -0.00 -0.00 -0.44 -0.22 0.00 0.55 0.25 -0.00 19 1 0.00 -0.00 -0.00 0.21 -0.12 0.00 -0.44 0.32 0.00 20 1 -0.00 -0.00 -0.00 0.01 0.10 -0.00 -0.02 -0.18 -0.00 21 1 -0.00 -0.00 -0.00 0.03 -0.11 0.00 0.00 -0.02 -0.00 22 1 -0.00 0.00 -0.01 0.13 -0.64 -0.00 0.05 -0.23 -0.00 23 8 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.01 -0.01 -0.00 24 1 0.43 -0.28 -0.14 0.00 -0.13 -0.01 0.00 -0.05 -0.00 25 1 -0.43 0.28 -0.14 0.00 -0.13 0.01 0.00 -0.05 0.00 40 41 42 A' A' A" Frequencies -- 1205.7535 1227.5968 1295.9044 Red. masses -- 1.1834 1.8880 1.1000 Frc consts -- 1.0136 1.6763 1.0884 IR Inten -- 16.1791 26.7432 0.8896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 3 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.11 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 -0.13 0.05 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.19 0.13 0.05 6 8 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.03 7 6 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 8 6 0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 9 6 -0.03 0.00 -0.00 0.09 -0.00 0.00 -0.00 0.00 0.00 10 6 0.02 -0.07 -0.00 -0.02 0.22 -0.00 -0.00 -0.00 0.00 11 6 0.01 0.06 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 12 6 0.05 -0.01 -0.00 -0.02 -0.06 -0.00 0.00 -0.00 -0.00 13 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 14 6 -0.02 -0.04 0.00 0.06 -0.07 0.00 -0.00 0.00 0.00 15 6 -0.03 0.03 0.00 -0.08 0.06 -0.00 0.00 -0.00 -0.00 16 1 -0.40 0.29 -0.00 -0.20 0.15 0.00 -0.00 0.00 0.00 17 1 -0.05 -0.44 0.00 0.04 -0.42 -0.00 -0.00 -0.00 -0.00 18 1 0.05 0.01 0.00 -0.08 -0.03 -0.00 0.00 0.00 0.00 19 1 0.33 -0.21 -0.00 0.27 -0.27 -0.00 0.00 -0.00 0.00 20 1 0.05 0.59 0.00 -0.05 -0.24 -0.00 0.00 0.00 0.00 21 1 -0.04 0.17 -0.00 0.12 -0.55 -0.00 -0.00 -0.00 0.00 22 1 -0.01 0.11 -0.00 0.05 -0.39 -0.00 0.00 0.00 0.00 23 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 24 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.04 0.66 0.01 25 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.04 -0.66 0.01 43 44 45 A' A' A' Frequencies -- 1308.7326 1341.4494 1349.3277 Red. masses -- 3.5051 1.5814 2.4794 Frc consts -- 3.5371 1.6766 2.6597 IR Inten -- 87.6960 120.5466 66.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.02 0.00 2 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 3 1 0.01 0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 0.00 4 1 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.02 -0.01 0.01 5 1 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.02 -0.01 -0.01 6 8 0.03 0.04 -0.00 -0.02 -0.03 -0.00 -0.01 -0.00 0.00 7 6 -0.02 -0.15 0.00 0.01 0.09 0.00 0.01 0.06 -0.00 8 6 0.05 0.10 0.00 0.13 -0.01 0.00 -0.06 -0.10 -0.00 9 6 -0.11 0.14 0.00 -0.11 -0.07 0.00 0.05 -0.06 0.00 10 6 0.28 -0.07 0.00 0.03 0.04 0.00 0.07 0.10 0.00 11 6 -0.04 -0.14 -0.00 -0.01 -0.00 -0.00 0.00 -0.13 -0.00 12 6 -0.08 0.11 0.00 -0.03 0.01 -0.00 -0.11 0.05 0.00 13 6 0.09 0.03 -0.00 0.02 0.01 0.00 0.13 0.06 0.00 14 6 -0.07 -0.09 -0.00 -0.00 -0.03 0.00 0.01 -0.13 0.00 15 6 -0.07 0.02 0.00 -0.01 0.00 -0.00 -0.12 0.10 -0.00 16 1 -0.36 0.22 -0.00 -0.02 0.01 0.00 0.28 -0.18 0.00 17 1 -0.04 0.43 0.00 0.01 0.08 0.00 0.02 0.04 0.00 18 1 -0.14 -0.08 -0.00 0.03 0.01 -0.00 -0.23 -0.11 -0.00 19 1 0.11 -0.03 -0.00 0.10 -0.08 -0.00 0.08 -0.08 0.00 20 1 -0.03 -0.00 0.00 -0.02 -0.08 0.00 0.03 0.19 -0.00 21 1 -0.09 -0.42 -0.00 -0.10 -0.51 -0.00 0.02 0.75 -0.00 22 1 0.11 -0.33 -0.00 0.03 0.75 -0.00 -0.10 0.17 -0.00 23 8 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 24 1 -0.00 0.16 -0.00 -0.01 -0.19 0.01 -0.00 -0.13 0.01 25 1 -0.00 0.16 0.00 -0.01 -0.19 -0.01 -0.00 -0.13 -0.01 46 47 48 A' A' A' Frequencies -- 1369.2181 1399.9158 1425.1889 Red. masses -- 1.3182 1.3352 1.3826 Frc consts -- 1.4561 1.5417 1.6546 IR Inten -- 24.8165 11.8855 4.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.11 -0.00 0.05 0.09 0.00 2 6 -0.01 0.00 -0.00 -0.07 -0.03 0.00 -0.07 -0.12 0.00 3 1 0.02 0.02 -0.00 0.37 0.20 -0.00 0.48 0.18 -0.00 4 1 0.01 0.01 -0.01 0.18 0.23 -0.15 0.11 0.45 -0.09 5 1 0.01 0.01 0.01 0.18 0.23 0.15 0.11 0.45 0.09 6 8 0.01 -0.00 -0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 7 6 -0.00 -0.02 0.00 -0.00 0.08 -0.00 0.00 -0.05 -0.00 8 6 0.03 0.06 0.00 0.02 -0.02 -0.00 -0.01 0.01 -0.00 9 6 -0.01 0.01 -0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 10 6 -0.08 -0.04 -0.00 0.00 0.02 0.00 0.00 -0.01 0.00 11 6 0.01 -0.07 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 13 6 0.06 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 15 6 -0.05 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.41 -0.27 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 17 1 -0.01 -0.32 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.00 18 1 -0.25 -0.12 0.00 0.03 0.01 -0.00 -0.02 -0.01 -0.00 19 1 -0.24 0.19 -0.00 0.05 -0.04 -0.00 -0.03 0.02 0.00 20 1 0.06 0.52 -0.00 -0.00 -0.05 -0.00 -0.00 0.02 -0.00 21 1 0.00 -0.41 0.00 -0.01 0.04 -0.00 0.01 -0.01 0.00 22 1 0.05 -0.03 0.00 0.00 0.13 0.00 -0.01 -0.07 0.00 23 8 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 24 1 0.00 0.08 -0.00 0.09 0.51 -0.07 -0.05 -0.35 0.06 25 1 0.00 0.08 0.00 0.09 0.51 0.07 -0.05 -0.35 -0.06 49 50 51 A' A" A' Frequencies -- 1485.1259 1487.4000 1498.4767 Red. masses -- 2.1871 1.0387 1.0476 Frc consts -- 2.8422 1.3539 1.3860 IR Inten -- 17.2151 7.1142 2.8845 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.04 0.02 0.00 3 1 0.01 0.00 -0.00 -0.00 -0.00 0.71 -0.26 -0.12 -0.00 4 1 -0.01 0.01 0.00 -0.06 0.49 0.05 0.44 -0.12 -0.34 5 1 -0.01 0.01 -0.00 0.06 -0.49 0.05 0.44 -0.12 0.34 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.14 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 0.10 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.08 0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.10 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.11 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.23 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.12 0.36 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.56 0.25 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.44 -0.21 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 0.13 0.13 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.03 -0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 0.03 -0.13 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.03 -0.02 0.02 -0.04 -0.01 0.00 -0.29 0.00 0.22 25 1 -0.03 -0.02 -0.02 0.04 0.01 0.00 -0.29 0.00 -0.22 52 53 54 A' A' A' Frequencies -- 1517.4587 1532.1715 1613.6959 Red. masses -- 1.0841 2.1623 4.9419 Frc consts -- 1.4708 2.9908 7.5821 IR Inten -- 6.8061 9.4418 11.9783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 1 -0.16 -0.07 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.26 -0.06 -0.20 0.01 -0.00 -0.01 0.00 0.00 -0.00 5 1 0.26 -0.06 0.20 0.01 -0.00 0.01 0.00 0.00 0.00 6 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.01 0.08 -0.00 9 6 0.00 0.01 0.00 -0.03 0.01 -0.00 0.01 -0.06 -0.00 10 6 -0.00 -0.00 0.00 0.08 -0.12 -0.00 -0.23 -0.10 -0.00 11 6 0.00 -0.00 -0.00 0.05 0.11 0.00 0.11 0.18 0.00 12 6 0.00 0.00 0.00 -0.14 0.04 -0.00 -0.19 -0.05 0.00 13 6 -0.00 0.00 0.00 0.05 -0.09 0.00 0.31 0.15 -0.00 14 6 0.00 -0.00 0.00 0.04 0.15 0.00 -0.15 -0.14 0.00 15 6 0.00 0.00 -0.00 -0.12 0.01 -0.00 0.19 -0.01 0.00 16 1 -0.00 0.01 0.00 0.32 -0.31 0.00 -0.19 0.27 -0.00 17 1 0.00 0.02 0.00 -0.00 -0.51 -0.00 -0.14 0.19 -0.00 18 1 0.01 0.01 0.00 0.01 -0.13 -0.00 -0.48 -0.23 -0.00 19 1 -0.00 0.01 -0.00 0.33 -0.30 -0.00 0.03 -0.23 -0.00 20 1 0.00 0.02 -0.00 0.01 -0.47 -0.00 0.07 -0.33 -0.00 21 1 0.00 -0.01 -0.00 -0.03 0.06 0.00 0.01 -0.06 0.00 22 1 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.04 -0.15 0.00 23 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.45 -0.17 -0.37 0.02 -0.02 -0.02 0.01 -0.01 -0.00 25 1 0.45 -0.17 0.37 0.02 -0.02 0.02 0.01 -0.01 0.00 55 56 57 A' A' A' Frequencies -- 1638.3317 1677.8861 1752.2193 Red. masses -- 5.2488 5.9804 10.1191 Frc consts -- 8.3007 9.9199 18.3050 IR Inten -- 10.7736 263.4661 228.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 3 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.05 0.04 -0.00 4 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 8 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.05 0.01 0.00 7 6 -0.03 0.00 0.00 -0.16 0.08 -0.00 0.70 -0.04 0.00 8 6 -0.00 -0.04 -0.00 -0.07 -0.42 -0.00 -0.11 -0.13 -0.00 9 6 -0.01 0.07 0.00 0.10 0.43 0.00 0.05 0.17 0.00 10 6 0.08 -0.19 0.00 -0.07 -0.08 -0.00 -0.02 -0.05 0.00 11 6 -0.05 0.28 -0.00 0.04 -0.04 0.00 0.02 0.01 -0.00 12 6 0.17 -0.20 0.00 -0.07 0.05 -0.00 -0.01 0.00 0.00 13 6 -0.07 0.12 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 14 6 0.06 -0.27 0.00 -0.03 0.03 -0.00 -0.00 -0.01 0.00 15 6 -0.19 0.23 0.00 0.07 -0.02 0.00 0.01 0.01 -0.00 16 1 0.40 -0.18 0.00 0.01 0.03 0.00 0.04 -0.01 0.00 17 1 0.12 0.33 0.00 -0.03 -0.00 0.00 -0.00 0.01 0.00 18 1 -0.04 0.14 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 19 1 -0.31 0.12 -0.00 0.08 -0.06 0.00 0.02 -0.01 0.00 20 1 -0.11 -0.38 -0.00 0.05 0.05 -0.00 0.02 -0.01 0.00 21 1 0.00 -0.08 -0.00 0.17 -0.55 -0.00 0.09 -0.22 0.00 22 1 -0.02 0.06 -0.00 -0.23 0.39 -0.00 -0.19 0.33 -0.00 23 8 0.02 -0.00 0.00 0.10 -0.01 0.00 -0.44 0.01 0.00 24 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.12 0.03 25 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.12 -0.03 58 59 60 A' A' A" Frequencies -- 3034.9553 3048.9593 3081.2048 Red. masses -- 1.0348 1.0577 1.1069 Frc consts -- 5.6160 5.7931 6.1914 IR Inten -- 21.6125 15.2373 1.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 0.00 -0.08 2 6 -0.03 -0.04 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.05 3 1 -0.28 0.52 -0.00 -0.06 0.10 0.00 0.00 -0.00 0.01 4 1 0.32 -0.04 0.46 -0.03 0.00 -0.04 -0.22 0.02 -0.30 5 1 0.32 -0.04 -0.46 -0.03 0.00 0.04 0.22 -0.02 -0.30 6 8 -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 6 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 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 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 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.00 -0.01 0.39 -0.02 0.58 0.36 -0.01 0.48 25 1 -0.01 -0.00 0.01 0.39 -0.02 -0.58 -0.36 0.01 0.48 61 62 63 A' A" A' Frequencies -- 3099.3168 3109.7600 3146.2052 Red. masses -- 1.1006 1.1054 1.0886 Frc consts -- 6.2289 6.2984 6.3487 IR Inten -- 26.5234 36.8418 0.3751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 0.00 0.00 2 6 0.07 -0.06 -0.00 -0.00 0.00 -0.08 -0.00 0.00 -0.00 3 1 -0.36 0.70 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 4 1 -0.23 0.01 -0.35 0.36 -0.03 0.48 -0.00 0.00 0.00 5 1 -0.23 0.01 0.35 -0.36 0.03 0.48 -0.00 0.00 -0.00 6 8 -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 0.01 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.01 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 0.01 -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 6 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 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.12 0.01 -0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.98 0.04 0.00 22 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.01 -0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 1 -0.06 0.00 -0.08 0.22 -0.00 0.30 0.00 -0.00 0.00 25 1 -0.06 0.00 0.08 -0.22 0.00 0.30 0.00 -0.00 -0.00 64 65 66 A' A' A' Frequencies -- 3160.9102 3166.2647 3175.0518 Red. masses -- 1.0858 1.0876 1.0905 Frc consts -- 6.3921 6.4242 6.4769 IR Inten -- 3.0896 0.0101 10.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 8 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 -0.01 -0.00 -0.00 0.01 0.00 -0.00 9 6 -0.01 -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 -0.05 0.00 0.00 0.05 -0.00 0.00 0.04 -0.00 -0.00 12 6 0.03 0.04 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.00 13 6 0.02 -0.03 -0.00 0.01 -0.02 0.00 0.02 -0.04 -0.00 14 6 -0.03 0.00 -0.00 -0.05 0.00 0.00 0.03 0.00 -0.00 15 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.02 -0.03 -0.00 16 1 -0.10 -0.14 0.00 -0.21 -0.30 0.00 0.27 0.38 -0.00 17 1 0.38 -0.03 -0.00 0.61 -0.05 -0.00 -0.29 0.02 0.00 18 1 -0.19 0.40 -0.00 -0.14 0.29 -0.00 -0.23 0.49 0.00 19 1 -0.30 -0.43 0.00 0.10 0.14 -0.00 -0.23 -0.34 0.00 20 1 0.58 -0.05 -0.00 -0.58 0.05 -0.00 -0.44 0.04 0.00 21 1 0.11 0.00 0.00 -0.05 -0.00 0.00 -0.06 -0.00 -0.00 22 1 0.01 0.00 -0.00 0.09 0.01 0.00 -0.13 -0.02 0.00 23 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 68 69 A' A' A' Frequencies -- 3182.4682 3189.1755 3192.4981 Red. masses -- 1.0934 1.0950 1.0919 Frc consts -- 6.5248 6.5617 6.5569 IR Inten -- 16.7885 7.0544 12.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 -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 0.03 0.01 0.00 -0.05 -0.01 -0.00 -0.06 -0.01 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 -0.02 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 12 6 -0.03 -0.04 -0.00 -0.02 -0.03 -0.00 0.01 0.01 -0.00 13 6 0.01 -0.01 0.00 0.02 -0.04 -0.00 -0.01 0.02 -0.00 14 6 -0.03 0.00 -0.00 0.03 -0.00 0.00 -0.03 0.00 0.00 15 6 -0.03 -0.04 -0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 16 1 0.34 0.48 0.00 -0.06 -0.08 -0.00 0.29 0.41 0.00 17 1 0.37 -0.03 0.00 -0.36 0.03 -0.00 0.33 -0.03 -0.00 18 1 -0.09 0.18 0.00 -0.23 0.49 -0.00 0.11 -0.23 -0.00 19 1 0.30 0.43 0.00 0.26 0.38 -0.00 -0.10 -0.14 -0.00 20 1 0.25 -0.02 0.00 0.19 -0.02 -0.00 -0.06 0.01 -0.00 21 1 -0.03 -0.00 -0.00 0.06 0.00 0.00 0.05 0.00 -0.00 22 1 -0.36 -0.05 0.00 0.55 0.08 -0.00 0.72 0.10 -0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 176.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 639.369886 6611.301533 7228.203221 X -0.175240 0.984526 0.000000 Y 0.984526 0.175240 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13547 0.01310 0.01198 Rotational constants (GHZ): 2.82269 0.27298 0.24968 Zero-point vibrational energy 536037.2 (Joules/Mol) 128.11595 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.61 88.31 97.11 99.40 145.18 (Kelvin) 258.67 266.74 335.94 377.53 408.33 456.83 556.89 592.06 716.31 740.58 842.58 915.08 1001.52 1040.88 1079.43 1128.83 1169.81 1219.63 1220.74 1288.02 1291.90 1343.56 1408.76 1424.61 1435.41 1466.72 1473.84 1506.60 1514.82 1588.25 1634.17 1694.99 1703.12 1705.89 1734.81 1766.24 1864.52 1882.97 1930.05 1941.38 1970.00 2014.17 2050.53 2136.76 2140.04 2155.97 2183.28 2204.45 2321.75 2357.19 2414.10 2521.05 4366.62 4386.77 4433.17 4459.23 4474.25 4526.69 4547.84 4555.55 4568.19 4578.86 4588.51 4593.29 Zero-point correction= 0.204166 (Hartree/Particle) Thermal correction to Energy= 0.216624 Thermal correction to Enthalpy= 0.217568 Thermal correction to Gibbs Free Energy= 0.163412 Sum of electronic and zero-point Energies= -576.821508 Sum of electronic and thermal Energies= -576.809050 Sum of electronic and thermal Enthalpies= -576.808106 Sum of electronic and thermal Free Energies= -576.862262 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.934 45.620 113.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.405 Rotational 0.889 2.981 31.791 Vibrational 134.156 39.659 40.786 Vibration 1 0.593 1.985 6.326 Vibration 2 0.597 1.973 4.412 Vibration 3 0.598 1.970 4.225 Vibration 4 0.598 1.969 4.179 Vibration 5 0.604 1.948 3.437 Vibration 6 0.629 1.867 2.331 Vibration 7 0.631 1.860 2.273 Vibration 8 0.654 1.790 1.852 Vibration 9 0.670 1.742 1.646 Vibration 10 0.682 1.704 1.511 Vibration 11 0.704 1.640 1.323 Vibration 12 0.755 1.498 1.011 Vibration 13 0.775 1.445 0.921 Vibration 14 0.853 1.255 0.663 Vibration 15 0.870 1.217 0.622 Vibration 16 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.685341D-75 -75.164093 -173.071720 Total V=0 0.556619D+19 18.745558 43.163242 Vib (Bot) 0.377132D-89 -89.423506 -205.905232 Vib (Bot) 1 0.886589D+01 0.947722 2.182211 Vib (Bot) 2 0.336379D+01 0.526829 1.213068 Vib (Bot) 3 0.305681D+01 0.485268 1.117371 Vib (Bot) 4 0.298572D+01 0.475050 1.093842 Vib (Bot) 5 0.203350D+01 0.308245 0.709760 Vib (Bot) 6 0.111725D+01 0.048149 0.110867 Vib (Bot) 7 0.108134D+01 0.033961 0.078199 Vib (Bot) 8 0.842237D+00 -0.074566 -0.171694 Vib (Bot) 9 0.739338D+00 -0.131157 -0.302000 Vib (Bot) 10 0.676074D+00 -0.170006 -0.391453 Vib (Bot) 11 0.592921D+00 -0.227003 -0.522694 Vib (Bot) 12 0.464809D+00 -0.332725 -0.766128 Vib (Bot) 13 0.429453D+00 -0.367084 -0.845243 Vib (Bot) 14 0.330747D+00 -0.480505 -1.106403 Vib (Bot) 15 0.315103D+00 -0.501547 -1.154856 Vib (Bot) 16 0.258738D+00 -0.587139 -1.351938 Vib (V=0) 0.306299D+05 4.486145 10.329730 Vib (V=0) 1 0.937998D+01 0.972202 2.238577 Vib (V=0) 2 0.390075D+01 0.591148 1.361168 Vib (V=0) 3 0.359743D+01 0.555992 1.280219 Vib (V=0) 4 0.352730D+01 0.547442 1.260533 Vib (V=0) 5 0.259407D+01 0.413982 0.953229 Vib (V=0) 6 0.172403D+01 0.236544 0.544662 Vib (V=0) 7 0.169134D+01 0.228231 0.525521 Vib (V=0) 8 0.147947D+01 0.170106 0.391684 Vib (V=0) 9 0.139254D+01 0.143806 0.331127 Vib (V=0) 10 0.134088D+01 0.127389 0.293325 Vib (V=0) 11 0.127560D+01 0.105714 0.243416 Vib (V=0) 12 0.118268D+01 0.072866 0.167780 Vib (V=0) 13 0.115911D+01 0.064126 0.147655 Vib (V=0) 14 0.109949D+01 0.041193 0.094850 Vib (V=0) 15 0.109101D+01 0.037828 0.087102 Vib (V=0) 16 0.106298D+01 0.026525 0.061076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.918402D+08 7.963033 18.335560 Rotational 0.197870D+07 6.296380 14.497952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074699 -0.000000000 0.000042212 2 6 -0.000037228 0.000000000 -0.000054616 3 1 -0.000000716 -0.000000000 0.000008952 4 1 0.000010131 -0.000014923 0.000010623 5 1 0.000010131 0.000014923 0.000010623 6 8 0.000004828 0.000000000 -0.000039449 7 6 0.000074033 -0.000000000 0.000106160 8 6 -0.000134978 -0.000000000 -0.000021000 9 6 -0.000017159 0.000000000 -0.000056573 10 6 -0.000025582 0.000000000 -0.000104762 11 6 -0.000018683 -0.000000000 0.000021826 12 6 -0.000014776 -0.000000000 0.000038619 13 6 0.000031150 0.000000000 0.000005600 14 6 0.000012616 0.000000000 -0.000005055 15 6 -0.000052168 -0.000000000 0.000029067 16 1 0.000016492 0.000000000 -0.000026947 17 1 -0.000004800 0.000000000 -0.000006336 18 1 0.000002426 0.000000000 -0.000003470 19 1 -0.000007229 -0.000000000 -0.000001466 20 1 0.000003309 -0.000000000 0.000009948 21 1 0.000022584 -0.000000000 0.000056924 22 1 0.000038727 0.000000000 -0.000001096 23 8 0.000048445 0.000000000 -0.000008736 24 1 -0.000018127 0.000023457 -0.000005525 25 1 -0.000018127 -0.000023457 -0.000005525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134978 RMS 0.000033232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158857 RMS 0.000023911 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 --- 0.00148 0.00234 0.00265 0.00536 0.01544 Eigenvalues --- 0.01669 0.01744 0.01944 0.02033 0.02187 Eigenvalues --- 0.02288 0.02450 0.02574 0.02752 0.02782 Eigenvalues --- 0.02856 0.02958 0.04342 0.04486 0.04661 Eigenvalues --- 0.06080 0.06957 0.09416 0.10709 0.10963 Eigenvalues --- 0.11580 0.11924 0.11941 0.12390 0.12413 Eigenvalues --- 0.12772 0.12873 0.13396 0.16514 0.16948 Eigenvalues --- 0.17818 0.19368 0.19606 0.19950 0.20326 Eigenvalues --- 0.22070 0.23235 0.23848 0.25918 0.28331 Eigenvalues --- 0.30054 0.32363 0.32958 0.33118 0.33457 Eigenvalues --- 0.33504 0.34327 0.35001 0.35275 0.35350 Eigenvalues --- 0.35541 0.35641 0.35759 0.35889 0.36557 Eigenvalues --- 0.37447 0.40950 0.41715 0.43907 0.45320 Eigenvalues --- 0.45878 0.50390 0.58692 0.82554 Angle between quadratic step and forces= 33.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021098 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.27D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85960 -0.00002 0.00000 -0.00015 -0.00015 2.85945 R2 2.73169 0.00002 0.00000 0.00018 0.00018 2.73187 R3 2.06268 -0.00003 0.00000 -0.00008 -0.00008 2.06259 R4 2.06268 -0.00003 0.00000 -0.00008 -0.00008 2.06259 R5 2.06423 0.00000 0.00000 0.00002 0.00002 2.06425 R6 2.06273 -0.00001 0.00000 -0.00004 -0.00004 2.06269 R7 2.06273 -0.00001 0.00000 -0.00004 -0.00004 2.06269 R8 2.55886 -0.00003 0.00000 -0.00017 -0.00017 2.55869 R9 2.78680 0.00016 0.00000 0.00053 0.00053 2.78733 R10 2.28811 0.00004 0.00000 0.00006 0.00006 2.28817 R11 2.53039 0.00006 0.00000 0.00007 0.00007 2.53046 R12 2.04531 -0.00003 0.00000 -0.00007 -0.00007 2.04525 R13 2.76111 0.00007 0.00000 0.00016 0.00016 2.76127 R14 2.05355 -0.00002 0.00000 -0.00004 -0.00004 2.05351 R15 2.64926 -0.00004 0.00000 -0.00015 -0.00015 2.64911 R16 2.65262 0.00002 0.00000 0.00010 0.00010 2.65272 R17 2.62522 -0.00001 0.00000 0.00001 0.00001 2.62522 R18 2.04886 -0.00000 0.00000 -0.00001 -0.00001 2.04885 R19 2.62688 -0.00003 0.00000 -0.00010 -0.00010 2.62679 R20 2.04732 0.00000 0.00000 0.00001 0.00001 2.04733 R21 2.63514 -0.00003 0.00000 -0.00002 -0.00002 2.63512 R22 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04734 R23 2.61860 -0.00002 0.00000 -0.00007 -0.00007 2.61853 R24 2.04759 -0.00000 0.00000 -0.00000 -0.00000 2.04759 R25 2.04639 -0.00003 0.00000 -0.00007 -0.00007 2.04631 A1 1.88022 -0.00001 0.00000 -0.00007 -0.00007 1.88015 A2 1.95601 0.00002 0.00000 0.00018 0.00018 1.95619 A3 1.95601 0.00002 0.00000 0.00018 0.00018 1.95619 A4 1.89545 -0.00001 0.00000 -0.00014 -0.00014 1.89531 A5 1.89545 -0.00001 0.00000 -0.00014 -0.00014 1.89531 A6 1.87921 -0.00001 0.00000 -0.00003 -0.00003 1.87918 A7 1.91370 0.00000 0.00000 0.00004 0.00004 1.91374 A8 1.93823 0.00002 0.00000 0.00015 0.00015 1.93838 A9 1.93823 0.00002 0.00000 0.00015 0.00015 1.93838 A10 1.88985 -0.00001 0.00000 -0.00013 -0.00013 1.88971 A11 1.88985 -0.00001 0.00000 -0.00013 -0.00013 1.88971 A12 1.89265 -0.00002 0.00000 -0.00009 -0.00009 1.89256 A13 2.02457 -0.00000 0.00000 -0.00001 -0.00001 2.02457 A14 1.93093 0.00003 0.00000 0.00009 0.00009 1.93102 A15 2.15234 -0.00004 0.00000 -0.00007 -0.00007 2.15227 A16 2.19991 0.00001 0.00000 -0.00002 -0.00002 2.19989 A17 2.10265 0.00002 0.00000 -0.00002 -0.00002 2.10263 A18 2.03277 -0.00004 0.00000 -0.00035 -0.00035 2.03243 A19 2.14776 0.00002 0.00000 0.00037 0.00037 2.14813 A20 2.22916 0.00002 0.00000 0.00013 0.00013 2.22929 A21 2.03149 -0.00007 0.00000 -0.00054 -0.00054 2.03095 A22 2.02253 0.00005 0.00000 0.00041 0.00041 2.02294 A23 2.06929 0.00004 0.00000 0.00023 0.00023 2.06952 A24 2.15180 -0.00004 0.00000 -0.00027 -0.00027 2.15153 A25 2.06209 -0.00001 0.00000 0.00004 0.00004 2.06213 A26 2.11400 -0.00001 0.00000 -0.00007 -0.00007 2.11393 A27 2.07792 -0.00001 0.00000 -0.00003 -0.00003 2.07788 A28 2.09127 0.00001 0.00000 0.00011 0.00011 2.09137 A29 2.09374 0.00001 0.00000 0.00005 0.00005 2.09378 A30 2.09197 0.00000 0.00000 0.00003 0.00003 2.09200 A31 2.09748 -0.00001 0.00000 -0.00008 -0.00008 2.09740 A32 2.08848 0.00001 0.00000 0.00005 0.00005 2.08853 A33 2.09848 -0.00001 0.00000 -0.00006 -0.00006 2.09842 A34 2.09622 0.00000 0.00000 0.00002 0.00002 2.09624 A35 2.10056 -0.00001 0.00000 -0.00007 -0.00007 2.10048 A36 2.09320 -0.00000 0.00000 -0.00004 -0.00004 2.09316 A37 2.08943 0.00001 0.00000 0.00011 0.00011 2.08954 A38 2.10750 0.00001 0.00000 0.00001 0.00001 2.10751 A39 2.09425 -0.00002 0.00000 -0.00020 -0.00020 2.09405 A40 2.08143 0.00002 0.00000 0.00019 0.00019 2.08162 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.05378 -0.00000 0.00000 -0.00004 -0.00004 -1.05382 D3 1.05378 0.00000 0.00000 0.00004 0.00004 1.05382 D4 1.05757 0.00000 0.00000 0.00011 0.00011 1.05768 D5 -3.13780 0.00000 0.00000 0.00006 0.00006 -3.13773 D6 -1.03025 0.00001 0.00000 0.00015 0.00015 -1.03009 D7 -1.05757 -0.00000 0.00000 -0.00011 -0.00011 -1.05768 D8 1.03025 -0.00001 0.00000 -0.00015 -0.00015 1.03009 D9 3.13780 -0.00000 0.00000 -0.00006 -0.00006 3.13773 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01946 0.00001 0.00000 0.00009 0.00009 -1.01936 D12 1.01946 -0.00001 0.00000 -0.00009 -0.00009 1.01936 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D48 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.416646D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5132 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4455 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3541 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4747 -DE/DX = 0.0002 ! ! R10 R(7,23) 1.2108 -DE/DX = 0.0 ! ! R11 R(8,9) 1.339 -DE/DX = 0.0001 ! ! R12 R(8,22) 1.0823 -DE/DX = 0.0 ! ! R13 R(9,10) 1.4611 -DE/DX = 0.0001 ! ! R14 R(9,21) 1.0867 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4019 -DE/DX = 0.0 ! ! R16 R(10,15) 1.4037 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,20) 1.0842 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3901 -DE/DX = 0.0 ! ! R20 R(12,19) 1.0834 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3945 -DE/DX = 0.0 ! ! R22 R(13,18) 1.0834 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3857 -DE/DX = 0.0 ! ! R24 R(14,17) 1.0835 -DE/DX = 0.0 ! ! R25 R(15,16) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7286 -DE/DX = 0.0 ! ! A2 A(2,1,24) 112.071 -DE/DX = 0.0 ! ! A3 A(2,1,25) 112.071 -DE/DX = 0.0 ! ! A4 A(6,1,24) 108.6013 -DE/DX = 0.0 ! ! A5 A(6,1,25) 108.6013 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.6708 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6468 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0527 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0527 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2801 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2801 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4406 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.9995 -DE/DX = 0.0 ! ! A14 A(6,7,8) 110.6343 -DE/DX = 0.0 ! ! A15 A(6,7,23) 123.3201 -DE/DX = 0.0 ! ! A16 A(8,7,23) 126.0456 -DE/DX = 0.0 ! ! A17 A(7,8,9) 120.4729 -DE/DX = 0.0 ! ! A18 A(7,8,22) 116.4694 -DE/DX = 0.0 ! ! A19 A(9,8,22) 123.0577 -DE/DX = 0.0 ! ! A20 A(8,9,10) 127.7214 -DE/DX = 0.0 ! ! A21 A(8,9,21) 116.3959 -DE/DX = -0.0001 ! ! A22 A(10,9,21) 115.8827 -DE/DX = 0.0 ! ! A23 A(9,10,11) 118.5617 -DE/DX = 0.0 ! ! A24 A(9,10,15) 123.2891 -DE/DX = 0.0 ! ! A25 A(11,10,15) 118.1492 -DE/DX = 0.0 ! ! A26 A(10,11,12) 121.1234 -DE/DX = 0.0 ! ! A27 A(10,11,20) 119.0559 -DE/DX = 0.0 ! ! A28 A(12,11,20) 119.8207 -DE/DX = 0.0 ! ! A29 A(11,12,13) 119.9622 -DE/DX = 0.0 ! ! A30 A(11,12,19) 119.8613 -DE/DX = 0.0 ! ! A31 A(13,12,19) 120.1765 -DE/DX = 0.0 ! ! A32 A(12,13,14) 119.6611 -DE/DX = 0.0 ! ! A33 A(12,13,18) 120.2343 -DE/DX = 0.0 ! ! A34 A(14,13,18) 120.1046 -DE/DX = 0.0 ! ! A35 A(13,14,15) 120.3531 -DE/DX = 0.0 ! ! A36 A(13,14,17) 119.9314 -DE/DX = 0.0 ! ! A37 A(15,14,17) 119.7154 -DE/DX = 0.0 ! ! A38 A(10,15,14) 120.751 -DE/DX = 0.0 ! ! A39 A(10,15,16) 119.9919 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.2571 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.3769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.3769 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 60.5943 -DE/DX = 0.0 ! ! D5 D(24,1,2,4) -179.7826 -DE/DX = 0.0 ! ! D6 D(24,1,2,5) -59.0287 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -60.5943 -DE/DX = 0.0 ! ! D8 D(25,1,2,4) 59.0287 -DE/DX = 0.0 ! ! D9 D(25,1,2,5) 179.7826 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(24,1,6,7) -58.4105 -DE/DX = 0.0 ! ! D12 D(25,1,6,7) 58.4105 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,23) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,22) 0.0 -DE/DX = 0.0 ! ! D17 D(23,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(23,7,8,22) -180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,21) 0.0 -DE/DX = 0.0 ! ! D21 D(22,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(22,8,9,21) -180.0 -DE/DX = 0.0 ! ! D23 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D24 D(8,9,10,15) 0.0 -DE/DX = 0.0 ! ! D25 D(21,9,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(21,9,10,15) 180.0 -DE/DX = 0.0 ! ! D27 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(9,10,11,20) 0.0 -DE/DX = 0.0 ! ! D29 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(15,10,11,20) 180.0 -DE/DX = 0.0 ! ! D31 D(9,10,15,14) 180.0 -DE/DX = 0.0 ! ! D32 D(9,10,15,16) 0.0 -DE/DX = 0.0 ! ! D33 D(11,10,15,14) 0.0 -DE/DX = 0.0 ! ! D34 D(11,10,15,16) 180.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,19) 180.0 -DE/DX = 0.0 ! ! D37 D(20,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(20,11,12,19) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,18) 180.0 -DE/DX = 0.0 ! ! D41 D(19,12,13,14) 180.0 -DE/DX = 0.0 ! ! D42 D(19,12,13,18) 0.0 -DE/DX = 0.0 ! ! D43 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D44 D(12,13,14,17) 180.0 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 180.0 -DE/DX = 0.0 ! ! D46 D(18,13,14,17) 0.0 -DE/DX = 0.0 ! ! D47 D(13,14,15,10) 0.0 -DE/DX = 0.0 ! ! D48 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(17,14,15,10) 180.0 -DE/DX = 0.0 ! ! D50 D(17,14,15,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.828216D+00 0.210512D+01 0.702191D+01 x -0.763282D+00 -0.194007D+01 -0.647138D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.321469D+00 0.817093D+00 0.272553D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.153086D+03 0.226850D+02 0.252404D+02 aniso 0.139754D+03 0.207095D+02 0.230424D+02 xx 0.199577D+03 0.295743D+02 0.329059D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.831738D+02 0.123251D+02 0.137135D+02 zx 0.520731D+02 0.771643D+01 0.858569D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.176506D+03 0.261555D+02 0.291019D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.36861136 0.00000002 0.04314385 6 2.24281039 0.00000001 1.20839069 1 3.66879069 -0.00000000 -0.28413594 1 2.53175148 1.67343184 2.37928290 1 2.53175147 -1.67343183 2.37928290 8 -2.18850108 0.00000002 2.08032709 6 -4.65097543 0.00000004 1.38462697 6 -6.30512126 0.00000004 3.62740276 6 -8.82193760 0.00000005 3.36565181 6 -10.72810675 0.00000006 5.36321296 6 -13.28592468 0.00000007 4.67319428 6 -15.18135466 0.00000008 6.48953956 6 -14.55399096 0.00000008 9.04040600 6 -12.01895933 0.00000007 9.75984594 6 -10.12905173 0.00000006 7.94730268 1 -8.17145473 0.00000005 8.54355629 1 -11.52056603 0.00000007 11.74585930 1 -16.02544168 0.00000008 10.46392686 1 -17.14579099 0.00000009 5.91288973 1 -13.78015606 0.00000007 2.68483980 1 -9.53971126 0.00000006 1.44162707 1 -5.37274634 0.00000004 5.44783942 8 -5.34069879 0.00000004 -0.79705069 1 -0.69396731 -1.66525166 -1.12976699 1 -0.69396729 1.66525170 -1.12976699 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.828216D+00 0.210512D+01 0.702191D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.828216D+00 0.210512D+01 0.702191D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.153086D+03 0.226850D+02 0.252404D+02 aniso 0.139754D+03 0.207095D+02 0.230424D+02 xx 0.217237D+03 0.321911D+02 0.358175D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.831738D+02 0.123251D+02 0.137135D+02 zx -0.446356D+02 -0.661431D+01 -0.735941D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.158847D+03 0.235387D+02 0.261903D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C11H12O2\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C11H12O2 UW Bootcamp syn-ethyl trans-cinnamate\\0,1\C, -0.0967529159,0.0000000108,-0.1709058392\C,-0.1286487088,-0.0000000234 ,1.3419942026\H,0.8921332985,-0.0000000214,1.730865886\H,-0.6403313316 ,0.8855419523,1.7234067628\H,-0.6403313129,-0.885542027,1.7234067231\O 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FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 3 hours 28 minutes 58.9 seconds. Elapsed time: 0 days 0 hours 17 minutes 26.2 seconds. File lengths (MBytes): RWF= 349 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:33:30 2021.