Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672880/Gau-27855.inp" -scrdir="/scratch/webmo-13362/672880/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27856. 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; ------------------------------------------------ C11H14O2 C11H12O2 UW Bootcamp hydrocinnamic acid ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 O 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54 B2 1.54 B3 1.5 B4 1.5 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.275 B12 1.09 B13 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 A1 109.47122 A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 D1 -180. D2 -180. D3 -180. D4 180. D5 -60. D6 60. D7 60. D8 -60. D9 0. D10 120. D11 -120. D12 -180. D13 -180. D14 -180. D15 0. D16 0. D17 0. D18 -180. D19 -180. D20 -180. D21 180. D22 180. D23 60. D24 -60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,26) 1.09 estimate D2E/DX2 ! ! R4 R(1,27) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(3,12) 1.275 estimate D2E/DX2 ! ! R10 R(4,5) 1.5 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,11) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.4245 estimate D2E/DX2 ! ! R18 R(15,20) 1.4245 estimate D2E/DX2 ! ! R19 R(16,17) 1.4245 estimate D2E/DX2 ! ! R20 R(16,25) 1.09 estimate D2E/DX2 ! ! R21 R(17,18) 1.4245 estimate D2E/DX2 ! ! R22 R(17,24) 1.09 estimate D2E/DX2 ! ! R23 R(18,19) 1.4245 estimate D2E/DX2 ! ! R24 R(18,23) 1.09 estimate D2E/DX2 ! ! R25 R(19,20) 1.4245 estimate D2E/DX2 ! ! R26 R(19,22) 1.09 estimate D2E/DX2 ! ! R27 R(20,21) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,27) 109.4712 estimate D2E/DX2 ! ! A6 A(26,1,27) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A22 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A29 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A30 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A31 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A32 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A33 A(15,16,25) 120.0 estimate D2E/DX2 ! ! A34 A(17,16,25) 120.0 estimate D2E/DX2 ! ! A35 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A36 A(16,17,24) 120.0 estimate D2E/DX2 ! ! A37 A(18,17,24) 120.0 estimate D2E/DX2 ! ! A38 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A39 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A40 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A41 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A42 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A43 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A44 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A45 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A46 A(19,20,21) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(26,1,2,13) 180.0 estimate D2E/DX2 ! ! D6 D(26,1,2,14) -60.0 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(27,1,2,13) 60.0 estimate D2E/DX2 ! ! D9 D(27,1,2,14) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,15,20) 0.0 estimate D2E/DX2 ! ! D12 D(26,1,15,16) -60.0 estimate D2E/DX2 ! ! D13 D(26,1,15,20) 120.0 estimate D2E/DX2 ! ! D14 D(27,1,15,16) 60.0 estimate D2E/DX2 ! ! D15 D(27,1,15,20) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D18 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D19 D(13,2,3,12) -120.0 estimate D2E/DX2 ! ! D20 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D21 D(14,2,3,12) 120.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D25 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D29 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D30 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D31 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D33 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D34 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D35 D(11,5,6,9) 180.0 estimate D2E/DX2 ! ! D36 D(1,15,16,17) 180.0 estimate D2E/DX2 ! ! D37 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D38 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D39 D(20,15,16,25) 180.0 estimate D2E/DX2 ! ! D40 D(1,15,20,19) 180.0 estimate D2E/DX2 ! ! D41 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D42 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D43 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D44 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D45 D(15,16,17,24) 180.0 estimate D2E/DX2 ! ! D46 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D47 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D48 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D49 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D50 D(24,17,18,19) 180.0 estimate D2E/DX2 ! ! D51 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D52 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D53 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D54 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D56 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D57 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D58 D(22,19,20,15) -180.0 estimate D2E/DX2 ! ! D59 D(22,19,20,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 142 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 1.726020 -0.000000 3.528078 5 6 0 3.140234 -0.000000 4.028078 6 6 0 3.140234 -0.000000 5.568078 7 1 0 4.167895 -0.000000 5.931412 8 1 0 2.626403 0.889981 5.931412 9 1 0 2.626403 -0.889981 5.931412 10 1 0 3.654065 -0.889981 3.664745 11 1 0 3.654064 0.889981 3.664745 12 8 0 2.421027 0.000000 1.224800 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 6 0 -1.451926 0.000000 -0.513333 16 6 0 -1.712224 0.000000 -1.913849 17 6 0 -3.055255 0.000000 -2.388683 18 6 0 -4.137989 0.000000 -1.463000 19 6 0 -3.877691 0.000000 -0.062484 20 6 0 -2.534659 0.000000 0.412349 21 1 0 -2.335484 0.000000 1.483997 22 1 0 -4.706178 0.000000 0.645831 23 1 0 -5.165651 0.000000 -1.826333 24 1 0 -3.254430 0.000000 -3.460331 25 1 0 -0.883737 0.000000 -2.622164 26 1 0 0.513831 -0.889981 -0.363333 27 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 3.927656 2.632793 1.500000 0.000000 5 C 5.107493 4.006445 2.598076 1.500000 0.000000 6 C 6.392540 5.107493 3.899207 2.482257 1.540000 7 H 7.249344 6.054407 4.734552 3.426188 2.163046 8 H 6.547648 5.193703 4.148609 2.716389 2.163046 9 H 6.547648 5.193703 4.148609 2.716389 2.163046 10 H 5.251153 4.319583 2.870214 2.127933 1.090000 11 H 5.251153 4.319583 2.870214 2.127933 1.090000 12 O 2.713210 2.441460 1.275000 2.405852 2.894067 13 H 2.163046 1.090000 2.163046 2.906681 4.319583 14 H 2.163046 1.090000 2.163046 2.906681 4.319583 15 C 1.540000 2.514809 3.875582 5.141240 6.458510 16 C 2.567982 3.854969 5.074484 6.437088 7.671561 17 C 3.878194 4.976860 6.328206 7.607145 8.919580 18 C 4.389000 5.112823 6.603919 7.700485 9.117262 19 C 3.878194 4.195765 5.734239 6.655352 8.123051 20 C 2.567982 2.774184 4.311112 5.278367 6.728886 21 H 2.767081 2.336156 3.829963 4.546876 6.037867 22 H 4.750285 4.790370 6.316906 7.048441 8.544341 23 H 5.479000 6.165724 7.670993 8.727247 10.161784 24 H 4.750285 5.966123 7.249157 8.581535 9.847233 25 H 2.767081 4.254950 5.226433 6.681041 7.772906 26 H 1.090000 2.163046 2.740870 4.171876 5.193703 27 H 1.090000 2.163046 2.740870 4.171876 5.193703 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 O 4.402422 5.020332 4.794417 4.794417 2.875026 13 H 5.251153 6.239875 5.107493 5.408766 4.862323 14 H 5.251153 6.239875 5.408766 5.107493 4.524812 15 C 7.620466 8.550855 7.678513 7.678513 6.657292 16 C 8.917712 9.804281 9.009099 9.009099 7.791651 17 C 10.084351 11.018070 10.114211 10.114211 9.080255 18 C 10.119713 11.120478 10.061132 10.061132 9.370268 19 C 8.997472 10.032858 8.889437 8.889437 8.450541 20 C 7.667200 8.682413 7.608461 7.608461 7.047726 21 H 6.831047 7.878670 6.722491 6.722491 6.436025 22 H 9.262542 10.328918 9.082740 9.082740 8.933060 23 H 11.120478 12.136626 11.031354 11.031354 10.427434 24 H 11.063629 11.970620 11.116703 11.116703 9.964240 25 H 9.125372 9.933914 9.288531 9.288531 7.804418 26 H 6.547648 7.332671 6.874230 6.639787 5.107493 27 H 6.547648 7.332671 6.639787 6.874230 5.408766 11 12 13 14 15 11 H 0.000000 12 O 2.875026 0.000000 13 H 4.524812 3.140998 0.000000 14 H 4.862323 3.140998 1.779963 0.000000 15 C 6.657292 4.245100 2.740870 2.740870 0.000000 16 C 7.791651 5.189883 4.098670 4.098670 1.424500 17 C 9.080255 6.561016 5.066785 5.066785 2.467306 18 C 9.370268 7.088368 5.025812 5.025812 2.849000 19 C 8.450541 6.428915 3.996506 3.996506 2.467306 20 C 7.047726 5.021843 2.664366 2.664366 1.424500 21 H 6.436025 4.763569 2.070346 2.070346 2.184034 22 H 8.933060 7.150682 4.466447 4.466447 3.454536 23 H 10.427434 8.177231 6.028425 6.028425 3.939000 24 H 9.964240 7.359434 6.088665 6.088665 3.454536 25 H 7.804418 5.071548 4.626989 4.626989 2.184034 26 H 5.408766 2.636595 3.059760 2.488748 2.163046 27 H 5.107493 2.636595 2.488748 3.059760 2.163046 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 H 2.855081 4.199105 4.862177 4.490884 3.269104 27 H 2.855081 4.199105 4.862177 4.490884 3.269104 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 H 3.510455 5.390637 5.932027 4.958150 2.801353 27 H 3.510455 5.390637 5.932027 4.958150 2.801353 26 27 26 H 0.000000 27 H 1.779963 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -1.093233 -0.158205 -0.000000 2 6 0 0.358693 0.355128 0.000000 3 6 0 0.358693 1.895128 0.000000 4 8 0 1.657731 2.645128 0.000000 5 6 0 1.657731 4.145128 0.000000 6 6 0 3.109657 4.658462 0.000000 7 1 0 3.109657 5.748462 0.000000 8 1 0 3.623488 4.295128 0.889981 9 1 0 3.623488 4.295128 -0.889981 10 1 0 1.143900 4.508462 -0.889981 11 1 0 1.143900 4.508462 0.889981 12 8 0 -0.745489 2.532628 -0.000000 13 1 0 0.872524 -0.008205 0.889981 14 1 0 0.872524 -0.008205 -0.889981 15 6 0 -1.093233 -1.698205 -0.000000 16 6 0 -2.326886 -2.410455 -0.000000 17 6 0 -2.326886 -3.834955 -0.000000 18 6 0 -1.093233 -4.547205 0.000000 19 6 0 0.140420 -3.834955 0.000000 20 6 0 0.140420 -2.410455 0.000000 21 1 0 1.084388 -1.865455 0.000000 22 1 0 1.084388 -4.379955 0.000000 23 1 0 -1.093233 -5.637205 0.000000 24 1 0 -3.270854 -4.379955 -0.000000 25 1 0 -3.270854 -1.865455 -0.000000 26 1 0 -1.607064 0.205128 -0.889981 27 1 0 -1.607064 0.205128 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6641858 0.2575497 0.2362490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 713.6551467552 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 1.39D-06 NBF= 301 134 NBsUse= 434 1.00D-06 EigRej= 7.67D-07 NBFU= 300 134 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") (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') (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) = -578.206832341 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0062 ********************************************************************** 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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16326 -19.12617 -10.32533 -10.23315 -10.20609 Alpha occ. eigenvalues -- -10.19632 -10.18772 -10.18759 -10.18581 -10.18502 Alpha occ. eigenvalues -- -10.18497 -10.18469 -10.17355 -1.05223 -0.99075 Alpha occ. eigenvalues -- -0.85523 -0.80695 -0.76798 -0.74729 -0.73910 Alpha occ. eigenvalues -- -0.67006 -0.63036 -0.61048 -0.58439 -0.55553 Alpha occ. eigenvalues -- -0.52418 -0.49397 -0.49295 -0.47701 -0.46695 Alpha occ. eigenvalues -- -0.46125 -0.44748 -0.42539 -0.41482 -0.41043 Alpha occ. eigenvalues -- -0.40802 -0.38936 -0.38513 -0.38510 -0.36145 Alpha occ. eigenvalues -- -0.35573 -0.34948 -0.34470 -0.34444 -0.30016 Alpha occ. eigenvalues -- -0.28139 -0.25794 -0.24987 Alpha virt. eigenvalues -- -0.03643 -0.02343 -0.02109 -0.00126 0.00698 Alpha virt. eigenvalues -- 0.01570 0.01827 0.03039 0.03292 0.03658 Alpha virt. eigenvalues -- 0.03967 0.04714 0.04908 0.05867 0.06661 Alpha virt. eigenvalues -- 0.06989 0.07170 0.07270 0.08182 0.08690 Alpha virt. eigenvalues -- 0.08817 0.09419 0.10772 0.10910 0.11395 Alpha virt. eigenvalues -- 0.11660 0.12159 0.12656 0.13208 0.14342 Alpha virt. eigenvalues -- 0.14445 0.14943 0.15395 0.15614 0.16082 Alpha virt. eigenvalues -- 0.16430 0.16840 0.17280 0.17638 0.18398 Alpha virt. eigenvalues -- 0.18594 0.19322 0.19577 0.19665 0.19950 Alpha virt. eigenvalues -- 0.20032 0.20565 0.20610 0.21282 0.21625 Alpha virt. eigenvalues -- 0.22087 0.22645 0.23267 0.23455 0.23859 Alpha virt. eigenvalues -- 0.23879 0.24646 0.25081 0.25242 0.26009 Alpha virt. eigenvalues -- 0.26161 0.27523 0.28319 0.28498 0.29574 Alpha virt. eigenvalues -- 0.30227 0.30759 0.30879 0.31400 0.32423 Alpha virt. eigenvalues -- 0.32968 0.33263 0.34614 0.35741 0.36690 Alpha virt. eigenvalues -- 0.37309 0.38500 0.39664 0.40412 0.40586 Alpha virt. eigenvalues -- 0.42565 0.43519 0.43631 0.45807 0.47561 Alpha virt. eigenvalues -- 0.47717 0.48837 0.49143 0.50969 0.51557 Alpha virt. eigenvalues -- 0.51826 0.52000 0.52264 0.53287 0.54068 Alpha virt. eigenvalues -- 0.54403 0.54430 0.55689 0.57024 0.57606 Alpha virt. eigenvalues -- 0.58675 0.59310 0.59534 0.59810 0.60451 Alpha virt. eigenvalues -- 0.61933 0.62855 0.63009 0.63510 0.63565 Alpha virt. eigenvalues -- 0.63872 0.63881 0.64765 0.66180 0.66200 Alpha virt. eigenvalues -- 0.66979 0.67479 0.68365 0.69662 0.69883 Alpha virt. eigenvalues -- 0.70241 0.71382 0.71701 0.71953 0.73372 Alpha virt. eigenvalues -- 0.75305 0.75494 0.76012 0.77528 0.78123 Alpha virt. eigenvalues -- 0.79119 0.79398 0.80377 0.80681 0.81633 Alpha virt. eigenvalues -- 0.81806 0.82967 0.84336 0.84719 0.86125 Alpha virt. eigenvalues -- 0.86666 0.89427 0.90282 0.91605 0.92998 Alpha virt. eigenvalues -- 0.94572 0.95575 0.95751 0.98651 0.99233 Alpha virt. eigenvalues -- 1.00977 1.01424 1.03269 1.06538 1.07614 Alpha virt. eigenvalues -- 1.08902 1.09423 1.10996 1.11291 1.12580 Alpha virt. eigenvalues -- 1.14528 1.15100 1.16074 1.17114 1.17985 Alpha virt. eigenvalues -- 1.19196 1.20019 1.20518 1.21932 1.22163 Alpha virt. eigenvalues -- 1.23297 1.26031 1.26363 1.26975 1.28559 Alpha virt. eigenvalues -- 1.29652 1.29749 1.30401 1.32205 1.32666 Alpha virt. eigenvalues -- 1.32708 1.33909 1.34394 1.36620 1.39723 Alpha virt. eigenvalues -- 1.41288 1.42255 1.44330 1.44405 1.47376 Alpha virt. eigenvalues -- 1.49615 1.51871 1.52779 1.53573 1.53780 Alpha virt. eigenvalues -- 1.54276 1.55890 1.55999 1.56866 1.61397 Alpha virt. eigenvalues -- 1.62583 1.64886 1.66919 1.67390 1.70396 Alpha virt. eigenvalues -- 1.71198 1.72627 1.73065 1.73250 1.74837 Alpha virt. eigenvalues -- 1.76202 1.77998 1.80845 1.85782 1.85939 Alpha virt. eigenvalues -- 1.87479 1.93744 1.96787 1.96969 1.99954 Alpha virt. eigenvalues -- 2.01384 2.03960 2.04780 2.09295 2.13406 Alpha virt. eigenvalues -- 2.14323 2.15849 2.17742 2.20145 2.20938 Alpha virt. eigenvalues -- 2.21628 2.22423 2.25421 2.27570 2.29489 Alpha virt. eigenvalues -- 2.30709 2.31492 2.32122 2.34897 2.36973 Alpha virt. eigenvalues -- 2.37389 2.40195 2.42129 2.43185 2.45430 Alpha virt. eigenvalues -- 2.45699 2.47414 2.50791 2.53972 2.56919 Alpha virt. eigenvalues -- 2.60435 2.62572 2.62919 2.64265 2.64586 Alpha virt. eigenvalues -- 2.66959 2.68319 2.71120 2.73655 2.74674 Alpha virt. eigenvalues -- 2.75591 2.76662 2.79191 2.79927 2.82504 Alpha virt. eigenvalues -- 2.83335 2.84708 2.85127 2.86106 2.89989 Alpha virt. eigenvalues -- 2.91079 2.93947 2.95739 2.96963 2.97834 Alpha virt. eigenvalues -- 3.02357 3.07655 3.08330 3.11926 3.12073 Alpha virt. eigenvalues -- 3.16750 3.17069 3.18427 3.20796 3.23246 Alpha virt. eigenvalues -- 3.24274 3.25745 3.25815 3.27839 3.28936 Alpha virt. eigenvalues -- 3.29552 3.31303 3.31796 3.33219 3.34034 Alpha virt. eigenvalues -- 3.35854 3.36358 3.37339 3.39692 3.40650 Alpha virt. eigenvalues -- 3.41199 3.43345 3.43701 3.44380 3.45965 Alpha virt. eigenvalues -- 3.47093 3.49055 3.49685 3.51789 3.52698 Alpha virt. eigenvalues -- 3.53116 3.53821 3.55141 3.56501 3.56699 Alpha virt. eigenvalues -- 3.57648 3.58545 3.60557 3.61115 3.62782 Alpha virt. eigenvalues -- 3.64491 3.65549 3.67186 3.70103 3.70676 Alpha virt. eigenvalues -- 3.73620 3.74682 3.75213 3.76005 3.76765 Alpha virt. eigenvalues -- 3.77867 3.82320 3.86394 3.89276 3.91550 Alpha virt. eigenvalues -- 3.92635 3.94723 3.96494 4.03676 4.08391 Alpha virt. eigenvalues -- 4.10724 4.15053 4.18419 4.19151 4.20395 Alpha virt. eigenvalues -- 4.22551 4.24300 4.25689 4.31639 4.40862 Alpha virt. eigenvalues -- 4.47079 4.49622 4.56839 4.60050 4.75710 Alpha virt. eigenvalues -- 4.83307 5.00555 5.06452 5.16973 5.22469 Alpha virt. eigenvalues -- 5.30924 5.56542 5.87233 6.76804 6.87553 Alpha virt. eigenvalues -- 6.93344 6.96214 6.99787 7.07625 7.17282 Alpha virt. eigenvalues -- 7.24982 7.41350 7.47417 23.67092 23.83377 Alpha virt. eigenvalues -- 23.87465 23.88539 23.92046 23.96686 24.01325 Alpha virt. eigenvalues -- 24.02174 24.05343 24.07532 24.21416 49.95256 Alpha virt. eigenvalues -- 49.98239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.445680 -1.597233 0.258096 0.026557 0.009426 0.003604 2 C -1.597233 8.739724 -1.866767 0.001403 -0.234180 -0.009871 3 C 0.258096 -1.866767 7.086492 0.103316 0.004214 0.079020 4 O 0.026557 0.001403 0.103316 8.292623 0.148174 -0.056088 5 C 0.009426 -0.234180 0.004214 0.148174 5.127673 0.074125 6 C 0.003604 -0.009871 0.079020 -0.056088 0.074125 5.212879 7 H -0.000032 0.001053 0.004439 0.009036 -0.040902 0.403882 8 H -0.000519 0.000635 -0.006861 -0.000684 -0.030353 0.415545 9 H -0.000519 0.000635 -0.006861 -0.000684 -0.030353 0.415545 10 H -0.005488 0.013292 -0.028236 -0.030982 0.442927 -0.039567 11 H -0.005488 0.013292 -0.028236 -0.030982 0.442927 -0.039567 12 O -0.054056 0.040373 0.340021 -0.054104 -0.058170 0.008924 13 H -0.062614 0.422536 -0.028273 0.004130 0.000808 -0.000028 14 H -0.062614 0.422536 -0.028273 0.004130 0.000808 -0.000028 15 C -4.214708 1.046864 -0.263437 -0.002708 -0.015555 -0.002684 16 C 1.872184 -0.762183 -0.211866 0.003515 0.000898 -0.000565 17 C -1.053713 0.043755 0.042789 0.000224 0.000168 -0.000086 18 C 0.058033 -0.023746 -0.024233 0.000069 -0.000050 0.000012 19 C 0.319059 -0.563316 0.337263 0.001313 0.005401 -0.000026 20 C -0.229769 0.611802 -0.076254 0.011885 0.004796 0.001271 21 H 0.031423 -0.032934 -0.004843 -0.000118 -0.000021 -0.000021 22 H -0.002897 0.003375 -0.000534 0.000001 -0.000001 -0.000000 23 H -0.000662 -0.000099 -0.000076 0.000000 -0.000000 -0.000000 24 H 0.007784 -0.000257 -0.000017 0.000000 -0.000000 -0.000000 25 H 0.029521 0.000519 -0.000756 -0.000000 0.000001 0.000000 26 H 0.458595 -0.098090 0.036349 0.000176 0.000720 -0.000098 27 H 0.458595 -0.098090 0.036349 0.000176 0.000720 -0.000098 7 8 9 10 11 12 1 C -0.000032 -0.000519 -0.000519 -0.005488 -0.005488 -0.054056 2 C 0.001053 0.000635 0.000635 0.013292 0.013292 0.040373 3 C 0.004439 -0.006861 -0.006861 -0.028236 -0.028236 0.340021 4 O 0.009036 -0.000684 -0.000684 -0.030982 -0.030982 -0.054104 5 C -0.040902 -0.030353 -0.030353 0.442927 0.442927 -0.058170 6 C 0.403882 0.415545 0.415545 -0.039567 -0.039567 0.008924 7 H 0.554946 -0.027040 -0.027040 -0.003231 -0.003231 0.000277 8 H -0.027040 0.557060 -0.030614 0.007042 -0.007880 -0.000144 9 H -0.027040 -0.030614 0.557060 -0.007880 0.007042 -0.000144 10 H -0.003231 0.007042 -0.007880 0.568135 -0.043004 -0.000069 11 H -0.003231 -0.007880 0.007042 -0.043004 0.568135 -0.000069 12 O 0.000277 -0.000144 -0.000144 -0.000069 -0.000069 8.119617 13 H -0.000000 -0.000010 0.000002 -0.000008 0.000041 -0.001432 14 H -0.000000 0.000002 -0.000010 0.000041 -0.000008 -0.001432 15 C 0.000020 -0.000055 -0.000055 -0.000967 -0.000967 0.064605 16 C -0.000001 -0.000000 -0.000000 -0.000022 -0.000022 0.025119 17 C -0.000000 -0.000001 -0.000001 -0.000012 -0.000012 0.002434 18 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000380 19 C -0.000001 0.000004 0.000004 0.000013 0.000013 0.000848 20 C -0.000013 0.000028 0.000028 0.000173 0.000173 0.003025 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000109 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000063 26 H -0.000000 -0.000000 0.000000 -0.000009 0.000004 -0.001470 27 H -0.000000 0.000000 -0.000000 0.000004 -0.000009 -0.001470 13 14 15 16 17 18 1 C -0.062614 -0.062614 -4.214708 1.872184 -1.053713 0.058033 2 C 0.422536 0.422536 1.046864 -0.762183 0.043755 -0.023746 3 C -0.028273 -0.028273 -0.263437 -0.211866 0.042789 -0.024233 4 O 0.004130 0.004130 -0.002708 0.003515 0.000224 0.000069 5 C 0.000808 0.000808 -0.015555 0.000898 0.000168 -0.000050 6 C -0.000028 -0.000028 -0.002684 -0.000565 -0.000086 0.000012 7 H -0.000000 -0.000000 0.000020 -0.000001 -0.000000 -0.000000 8 H -0.000010 0.000002 -0.000055 -0.000000 -0.000001 0.000000 9 H 0.000002 -0.000010 -0.000055 -0.000000 -0.000001 0.000000 10 H -0.000008 0.000041 -0.000967 -0.000022 -0.000012 0.000001 11 H 0.000041 -0.000008 -0.000967 -0.000022 -0.000012 0.000001 12 O -0.001432 -0.001432 0.064605 0.025119 0.002434 0.000380 13 H 0.555444 -0.039113 -0.001741 0.002222 0.001187 -0.000439 14 H -0.039113 0.555444 -0.001741 0.002222 0.001187 -0.000439 15 C -0.001741 -0.001741 9.624091 -2.114857 1.081912 -0.490921 16 C 0.002222 0.002222 -2.114857 8.643990 -0.809558 0.230684 17 C 0.001187 0.001187 1.081912 -0.809558 6.115226 0.349319 18 C -0.000439 -0.000439 -0.490921 0.230684 0.349319 5.143656 19 C -0.004988 -0.004988 -0.268808 0.100062 0.182680 0.445115 20 C 0.008464 0.008464 0.496755 -1.319506 -0.122256 0.062125 21 H -0.002301 -0.002301 -0.090223 0.018370 -0.000811 0.018960 22 H 0.000022 0.000022 0.023236 -0.003150 0.015037 -0.055456 23 H 0.000001 0.000001 0.005079 0.017406 -0.064979 0.413962 24 H -0.000000 -0.000000 0.002283 -0.016702 0.383768 -0.052969 25 H 0.000034 0.000034 -0.079028 0.424732 -0.078486 0.018363 26 H 0.008240 -0.007917 -0.050149 -0.027147 0.006580 -0.002018 27 H -0.007917 0.008240 -0.050149 -0.027147 0.006580 -0.002018 19 20 21 22 23 24 1 C 0.319059 -0.229769 0.031423 -0.002897 -0.000662 0.007784 2 C -0.563316 0.611802 -0.032934 0.003375 -0.000099 -0.000257 3 C 0.337263 -0.076254 -0.004843 -0.000534 -0.000076 -0.000017 4 O 0.001313 0.011885 -0.000118 0.000001 0.000000 0.000000 5 C 0.005401 0.004796 -0.000021 -0.000001 -0.000000 -0.000000 6 C -0.000026 0.001271 -0.000021 -0.000000 -0.000000 -0.000000 7 H -0.000001 -0.000013 -0.000000 -0.000000 0.000000 -0.000000 8 H 0.000004 0.000028 0.000000 0.000000 -0.000000 0.000000 9 H 0.000004 0.000028 0.000000 0.000000 -0.000000 0.000000 10 H 0.000013 0.000173 0.000000 0.000000 -0.000000 0.000000 11 H 0.000013 0.000173 0.000000 0.000000 -0.000000 0.000000 12 O 0.000848 0.003025 -0.000109 0.000001 0.000000 0.000000 13 H -0.004988 0.008464 -0.002301 0.000022 0.000001 -0.000000 14 H -0.004988 0.008464 -0.002301 0.000022 0.000001 -0.000000 15 C -0.268808 0.496755 -0.090223 0.023236 0.005079 0.002283 16 C 0.100062 -1.319506 0.018370 -0.003150 0.017406 -0.016702 17 C 0.182680 -0.122256 -0.000811 0.015037 -0.064979 0.383768 18 C 0.445115 0.062125 0.018960 -0.055456 0.413962 -0.052969 19 C 6.511336 -1.079966 -0.024087 0.361302 -0.048198 0.013830 20 C -1.079966 7.960058 0.409354 -0.007392 0.011532 -0.004804 21 H -0.024087 0.409354 0.584456 -0.004609 -0.000387 0.000089 22 H 0.361302 -0.007392 -0.004609 0.586553 -0.004892 -0.000363 23 H -0.048198 0.011532 -0.000387 -0.004892 0.586648 -0.004909 24 H 0.013830 -0.004804 0.000089 -0.000363 -0.004909 0.585675 25 H -0.002739 0.018621 -0.000390 0.000085 -0.000354 -0.005114 26 H 0.003269 -0.002069 -0.000055 0.000016 -0.000000 -0.000013 27 H 0.003269 -0.002069 -0.000055 0.000016 -0.000000 -0.000013 25 26 27 1 C 0.029521 0.458595 0.458595 2 C 0.000519 -0.098090 -0.098090 3 C -0.000756 0.036349 0.036349 4 O -0.000000 0.000176 0.000176 5 C 0.000001 0.000720 0.000720 6 C 0.000000 -0.000098 -0.000098 7 H 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000009 0.000004 11 H 0.000000 0.000004 -0.000009 12 O -0.000063 -0.001470 -0.001470 13 H 0.000034 0.008240 -0.007917 14 H 0.000034 -0.007917 0.008240 15 C -0.079028 -0.050149 -0.050149 16 C 0.424732 -0.027147 -0.027147 17 C -0.078486 0.006580 0.006580 18 C 0.018363 -0.002018 -0.002018 19 C -0.002739 0.003269 0.003269 20 C 0.018621 -0.002069 -0.002069 21 H -0.000390 -0.000055 -0.000055 22 H 0.000085 0.000016 0.000016 23 H -0.000354 -0.000000 -0.000000 24 H -0.005114 -0.000013 -0.000013 25 H 0.575965 0.001715 0.001715 26 H 0.001715 0.562304 -0.037751 27 H 0.001715 -0.037751 0.562304 Mulliken charges: 1 1 C -0.688245 2 C -0.075030 3 C 0.247178 4 O -0.430377 5 C 0.145799 6 C -0.466081 7 H 0.127840 8 H 0.123844 9 H 0.123844 10 H 0.127847 11 H 0.127847 12 O -0.432894 13 H 0.145735 14 H 0.145735 15 C 1.303912 16 C -0.048678 17 C -0.102930 18 C -0.088390 19 C -0.287667 20 C -0.764457 21 H 0.100612 22 H 0.089630 23 H 0.089927 24 H 0.091732 25 H 0.095627 26 H 0.148820 27 H 0.148820 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.390604 2 C 0.216441 3 C 0.247178 4 O -0.430377 5 C 0.401493 6 C -0.090554 12 O -0.432894 15 C 1.303912 16 C 0.046949 17 C -0.011199 18 C 0.001538 19 C -0.198037 20 C -0.663845 Electronic spatial extent (au): = 4469.0233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3690 Y= -0.2878 Z= 0.0000 Tot= 1.3989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8511 YY= -70.5934 ZZ= -80.9165 XY= 7.3811 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0641 YY= 5.1936 ZZ= -5.1295 XY= 7.3811 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9401 YYY= 47.2892 ZZZ= 0.0000 XYY= 34.9530 XXY= -0.4887 XXZ= -0.0000 XZZ= 7.9583 YZZ= 27.0546 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1302.1979 YYYY= -4167.0486 ZZZZ= -118.0614 XXXY= -829.1262 XXXZ= -0.0000 YYYX= -673.1491 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -921.4952 XXZZ= -252.2428 YYZZ= -850.8822 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -307.6048 N-N= 7.136551467552D+02 E-N=-2.773551883618D+03 KE= 5.746597637625D+02 Symmetry A' KE= 5.518725684538D+02 Symmetry A" KE= 2.278719530867D+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 -0.022548925 -0.000000000 0.006300356 2 6 0.027760212 -0.000000000 0.007172955 3 6 0.095277951 0.000000000 -0.013575625 4 8 -0.012218316 0.000000000 -0.050124618 5 6 -0.011316210 0.000000000 -0.004200329 6 6 -0.012904625 0.000000000 -0.017545553 7 1 0.000918414 0.000000000 -0.000809775 8 1 0.000293853 -0.000350915 0.003080615 9 1 0.000293853 0.000350915 0.003080615 10 1 -0.002254568 0.000686555 -0.004920363 11 1 -0.002254568 -0.000686555 -0.004920363 12 8 -0.068399326 -0.000000001 0.069835633 13 1 0.000857711 -0.001227062 0.005674280 14 1 0.000857711 0.001227062 0.005674280 15 6 -0.007121075 -0.000000000 -0.001386146 16 6 -0.024439554 -0.000000000 0.013782929 17 6 0.006348110 -0.000000000 0.023827099 18 6 0.020685988 -0.000000000 0.009288279 19 6 0.017031475 0.000000000 -0.017514172 20 6 -0.011932152 0.000000000 -0.027417795 21 1 -0.006225512 0.000000000 -0.008254826 22 1 0.003493760 0.000000000 -0.003121185 23 1 0.004580243 -0.000000000 0.001615548 24 1 0.000893421 -0.000000000 0.004661531 25 1 -0.002976658 -0.000000000 0.003078253 26 1 0.002649394 0.002432021 -0.001640810 27 1 0.002649394 -0.002432020 -0.001640810 ------------------------------------------------------------------- Cartesian Forces: Max 0.095277951 RMS 0.018357435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097370176 RMS 0.014720302 Search for a local minimum. Step number 1 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00270 Eigenvalues --- 0.00369 0.00369 0.01154 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04356 0.04356 0.05007 0.05410 Eigenvalues --- 0.05410 0.05720 0.05720 0.05774 0.08669 Eigenvalues --- 0.08669 0.10955 0.12376 0.12376 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.22065 0.23483 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-6.44413514D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.11753578 RMS(Int)= 0.00225827 Iteration 2 RMS(Cart)= 0.00464077 RMS(Int)= 0.00015477 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00015477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015477 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00158 0.00000 -0.00340 -0.00340 2.90678 R2 2.91018 0.00016 0.00000 0.00035 0.00035 2.91053 R3 2.05980 -0.00019 0.00000 -0.00035 -0.00035 2.05946 R4 2.05980 -0.00019 0.00000 -0.00035 -0.00035 2.05946 R5 2.91018 -0.01854 0.00000 -0.03990 -0.03990 2.87028 R6 2.05980 0.00049 0.00000 0.00088 0.00088 2.06069 R7 2.05980 0.00049 0.00000 0.00088 0.00088 2.06069 R8 2.83459 -0.08228 0.00000 -0.15943 -0.15943 2.67516 R9 2.40940 -0.09737 0.00000 -0.09033 -0.09033 2.31907 R10 2.83459 -0.03441 0.00000 -0.06668 -0.06668 2.76791 R11 2.91018 -0.01219 0.00000 -0.02624 -0.02624 2.88394 R12 2.05980 0.00002 0.00000 0.00003 0.00003 2.05983 R13 2.05980 0.00002 0.00000 0.00003 0.00003 2.05983 R14 2.05980 0.00060 0.00000 0.00109 0.00109 2.06089 R15 2.05980 0.00060 0.00000 0.00110 0.00110 2.06090 R16 2.05980 0.00060 0.00000 0.00110 0.00110 2.06090 R17 2.69191 -0.02403 0.00000 -0.03726 -0.03725 2.65467 R18 2.69191 -0.02015 0.00000 -0.03104 -0.03104 2.66087 R19 2.69191 -0.02981 0.00000 -0.04666 -0.04665 2.64527 R20 2.05980 -0.00426 0.00000 -0.00777 -0.00777 2.05203 R21 2.69191 -0.03036 0.00000 -0.04773 -0.04773 2.64419 R22 2.05980 -0.00475 0.00000 -0.00865 -0.00865 2.05115 R23 2.69191 -0.03221 0.00000 -0.05044 -0.05046 2.64146 R24 2.05980 -0.00486 0.00000 -0.00886 -0.00886 2.05095 R25 2.69191 -0.02644 0.00000 -0.04107 -0.04108 2.65084 R26 2.05980 -0.00468 0.00000 -0.00854 -0.00854 2.05126 R27 2.05980 -0.00925 0.00000 -0.01687 -0.01687 2.04293 A1 1.91063 0.03121 0.00000 0.08895 0.08873 1.99937 A2 1.91063 -0.00771 0.00000 -0.01719 -0.01749 1.89314 A3 1.91063 -0.00771 0.00000 -0.01719 -0.01749 1.89314 A4 1.91063 -0.00874 0.00000 -0.01903 -0.01939 1.89124 A5 1.91063 -0.00874 0.00000 -0.01903 -0.01939 1.89124 A6 1.91063 0.00170 0.00000 -0.01651 -0.01724 1.89339 A7 1.91063 0.00649 0.00000 0.01960 0.01960 1.93023 A8 1.91063 0.00214 0.00000 0.01475 0.01484 1.92547 A9 1.91063 0.00214 0.00000 0.01475 0.01484 1.92547 A10 1.91063 -0.00468 0.00000 -0.01844 -0.01872 1.89191 A11 1.91063 -0.00468 0.00000 -0.01844 -0.01872 1.89191 A12 1.91063 -0.00142 0.00000 -0.01224 -0.01267 1.89796 A13 2.09440 -0.03220 0.00000 -0.07703 -0.07703 2.01736 A14 2.09440 0.02650 0.00000 0.06340 0.06340 2.15779 A15 2.09440 0.00570 0.00000 0.01364 0.01364 2.10803 A16 2.09440 -0.03246 0.00000 -0.07766 -0.07766 2.01674 A17 1.91063 -0.01255 0.00000 -0.03444 -0.03423 1.87640 A18 1.91063 0.00051 0.00000 -0.00677 -0.00649 1.90414 A19 1.91063 0.00051 0.00000 -0.00677 -0.00649 1.90414 A20 1.91063 0.00753 0.00000 0.02717 0.02683 1.93746 A21 1.91063 0.00753 0.00000 0.02717 0.02683 1.93746 A22 1.91063 -0.00353 0.00000 -0.00637 -0.00703 1.90360 A23 1.91063 -0.00322 0.00000 -0.01196 -0.01191 1.89873 A24 1.91063 0.00420 0.00000 0.01468 0.01461 1.92525 A25 1.91063 0.00420 0.00000 0.01468 0.01461 1.92525 A26 1.91063 -0.00101 0.00000 -0.00457 -0.00452 1.90611 A27 1.91063 -0.00101 0.00000 -0.00457 -0.00452 1.90611 A28 1.91063 -0.00316 0.00000 -0.00825 -0.00842 1.90221 A29 2.09440 -0.01459 0.00000 -0.03516 -0.03517 2.05922 A30 2.09440 0.02636 0.00000 0.06280 0.06279 2.15718 A31 2.09440 -0.01176 0.00000 -0.02763 -0.02762 2.06678 A32 2.09440 0.00665 0.00000 0.01717 0.01720 2.11159 A33 2.09440 -0.00374 0.00000 -0.00998 -0.01000 2.08440 A34 2.09440 -0.00291 0.00000 -0.00719 -0.00720 2.08719 A35 2.09440 0.00129 0.00000 0.00195 0.00196 2.09635 A36 2.09440 -0.00067 0.00000 -0.00107 -0.00107 2.09332 A37 2.09440 -0.00062 0.00000 -0.00088 -0.00089 2.09351 A38 2.09440 -0.00224 0.00000 -0.00745 -0.00747 2.08692 A39 2.09440 0.00112 0.00000 0.00372 0.00372 2.09812 A40 2.09440 0.00112 0.00000 0.00374 0.00375 2.09814 A41 2.09440 0.00211 0.00000 0.00503 0.00500 2.09939 A42 2.09440 -0.00116 0.00000 -0.00287 -0.00285 2.09154 A43 2.09440 -0.00095 0.00000 -0.00216 -0.00215 2.09225 A44 2.09440 0.00395 0.00000 0.01094 0.01093 2.10532 A45 2.09440 0.00277 0.00000 0.01045 0.01046 2.10485 A46 2.09440 -0.00673 0.00000 -0.02139 -0.02139 2.07301 D1 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.04720 -0.00044 0.00000 -0.00154 -0.00149 -1.04869 D3 1.04720 0.00044 0.00000 0.00154 0.00149 1.04869 D4 1.04720 -0.00368 0.00000 -0.02064 -0.02058 1.02662 D5 3.14159 -0.00412 0.00000 -0.02218 -0.02207 3.11952 D6 -1.04720 -0.00324 0.00000 -0.01910 -0.01909 -1.06628 D7 -1.04720 0.00368 0.00000 0.02064 0.02058 -1.02662 D8 1.04720 0.00324 0.00000 0.01910 0.01909 1.06628 D9 -3.14159 0.00412 0.00000 0.02218 0.02207 -3.11952 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 -1.04720 0.00431 0.00000 0.02176 0.02162 -1.02558 D13 2.09440 0.00431 0.00000 0.02176 0.02162 2.11602 D14 1.04720 -0.00431 0.00000 -0.02176 -0.02162 1.02558 D15 -2.09440 -0.00431 0.00000 -0.02176 -0.02162 -2.11602 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.04720 -0.00373 0.00000 -0.01878 -0.01853 1.02866 D19 -2.09440 -0.00373 0.00000 -0.01878 -0.01853 -2.11293 D20 -1.04720 0.00373 0.00000 0.01878 0.01853 -1.02866 D21 2.09440 0.00373 0.00000 0.01878 0.01853 2.11293 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D25 -1.04720 0.00185 0.00000 0.00805 0.00818 -1.03902 D26 1.04720 -0.00185 0.00000 -0.00805 -0.00818 1.03902 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.04720 -0.00064 0.00000 -0.00394 -0.00400 -1.05119 D29 1.04720 0.00064 0.00000 0.00394 0.00400 1.05119 D30 1.04720 0.00245 0.00000 0.01274 0.01301 1.06020 D31 3.14159 0.00181 0.00000 0.00880 0.00901 -3.13258 D32 -1.04720 0.00309 0.00000 0.01667 0.01700 -1.03020 D33 -1.04720 -0.00245 0.00000 -0.01274 -0.01301 -1.06020 D34 1.04720 -0.00309 0.00000 -0.01667 -0.01700 1.03020 D35 -3.14159 -0.00181 0.00000 -0.00880 -0.00901 3.13258 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.097370 0.000450 NO RMS Force 0.014720 0.000300 NO Maximum Displacement 0.399543 0.001800 NO RMS Displacement 0.117053 0.001200 NO Predicted change in Energy=-3.336694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060314 -0.000000 0.129746 2 6 0 0.044728 -0.000000 1.664358 3 6 0 1.499718 -0.000000 2.100274 4 8 0 1.718927 -0.000000 3.498832 5 6 0 3.122287 -0.000000 3.918324 6 6 0 3.145392 -0.000000 5.444266 7 1 0 4.183051 -0.000000 5.779852 8 1 0 2.643331 0.887797 5.830424 9 1 0 2.643331 -0.887797 5.830424 10 1 0 3.613591 -0.887776 3.520065 11 1 0 3.613591 0.887776 3.520065 12 8 0 2.444070 -0.000000 1.316551 13 1 0 -0.438197 0.886358 2.077001 14 1 0 -0.438197 -0.886358 2.077001 15 6 0 -1.501643 0.000000 -0.413150 16 6 0 -1.681242 0.000000 -1.806413 17 6 0 -2.963588 0.000000 -2.367727 18 6 0 -4.092036 0.000000 -1.540388 19 6 0 -3.929546 -0.000000 -0.152065 20 6 0 -2.644214 -0.000000 0.409773 21 1 0 -2.546913 -0.000000 1.486458 22 1 0 -4.801980 -0.000000 0.493789 23 1 0 -5.087038 0.000000 -1.973836 24 1 0 -3.082667 0.000000 -3.446595 25 1 0 -0.811425 0.000000 -2.456465 26 1 0 0.450015 -0.884374 -0.251235 27 1 0 0.450015 0.884374 -0.251235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538202 0.000000 3 C 2.513300 1.518887 0.000000 4 O 3.810043 2.483593 1.415633 0.000000 5 C 4.947956 3.814673 2.436809 1.464716 0.000000 6 C 6.206501 4.888949 3.726999 2.412367 1.526117 7 H 7.066104 5.836352 4.554072 3.357821 2.142547 8 H 6.371467 4.989692 4.001256 2.660644 2.161876 9 H 6.371467 4.989692 4.001256 2.660644 2.161876 10 H 5.077399 4.119293 2.696741 2.092450 1.090016 11 H 5.077399 4.119293 2.696741 2.092450 1.090016 12 O 2.771361 2.424420 1.227202 2.299605 2.688717 13 H 2.172608 1.090468 2.131123 2.731376 4.105258 14 H 2.172608 1.090468 2.131123 2.731376 4.105258 15 C 1.540184 2.589846 3.914776 5.067117 6.335803 16 C 2.525098 3.876238 5.037927 6.301330 7.473052 17 C 3.829670 5.030673 6.315388 7.506161 8.749417 18 C 4.363959 5.232897 6.672491 7.691621 9.046767 19 C 3.879481 4.369696 5.877919 6.725644 8.142261 20 C 2.599030 2.967219 4.475484 5.345959 6.749997 21 H 2.832639 2.597740 4.092920 4.716677 6.168777 22 H 4.755621 4.986061 6.503244 7.180007 8.632581 23 H 5.449130 6.290587 7.744916 8.733341 10.104978 24 H 4.682397 5.991865 7.194860 8.443593 9.630342 25 H 2.693076 4.208822 5.109330 6.470567 7.490796 26 H 1.089817 2.148459 2.722791 4.056508 5.030743 27 H 1.089817 2.148459 2.722791 4.056508 5.030743 6 7 8 9 10 6 C 0.000000 7 H 1.090575 0.000000 8 H 1.090581 1.778054 0.000000 9 H 1.090581 1.778054 1.775593 0.000000 10 H 2.170231 2.493806 3.071126 2.505825 0.000000 11 H 2.170231 2.493806 2.505825 3.071126 1.775552 12 O 4.186870 4.790105 4.604664 4.604664 2.647905 13 H 4.996620 5.987709 4.856336 5.170263 4.652630 14 H 4.996620 5.987709 5.170263 4.856336 4.301095 15 C 7.476915 8.406487 7.546602 7.546602 6.513367 16 C 8.710266 9.588605 8.821076 8.821076 7.562722 17 C 9.916998 10.837780 9.971729 9.971729 8.872064 18 C 10.058119 11.048212 10.024082 10.024082 9.261372 19 C 9.020735 10.049968 8.932025 8.932025 8.436326 20 C 7.672395 8.686155 7.624288 7.624288 7.044301 21 H 6.933006 7.982834 6.826189 6.826189 6.547939 22 H 9.363116 10.424646 9.203288 9.203288 8.987120 23 H 11.081568 12.085290 11.020584 11.020584 10.328216 24 H 10.855235 11.743849 10.937930 10.937930 9.703730 25 H 8.836173 9.632326 9.021976 9.021976 7.489180 26 H 6.362853 7.147845 6.703566 6.465077 4.922492 27 H 6.362853 7.147845 6.465077 6.703566 5.231771 11 12 13 14 15 11 H 0.000000 12 O 2.647905 0.000000 13 H 4.301095 3.109884 0.000000 14 H 4.652630 3.109884 1.772715 0.000000 15 C 6.513367 4.308192 2.849106 2.849106 0.000000 16 C 7.562722 5.174080 4.172732 4.172732 1.404790 17 C 8.872064 6.543445 5.188336 5.188336 2.440830 18 C 9.261372 7.133217 5.217440 5.217440 2.825031 19 C 8.436326 6.540628 4.236022 4.236022 2.441900 20 C 7.044301 5.168450 2.903754 2.903754 1.408074 21 H 6.547939 4.993874 2.362426 2.362426 2.168202 22 H 8.987120 7.292611 4.725970 4.725970 3.422684 23 H 10.328216 8.218530 6.229497 6.229497 3.910345 24 H 9.703730 7.296053 6.187808 6.187808 3.420735 25 H 7.489180 4.983362 4.634355 4.634355 2.156742 26 H 5.231771 2.686322 3.056976 2.491909 2.148791 27 H 4.922492 2.686322 2.491909 3.056976 2.148791 16 17 18 19 20 16 C 0.000000 17 C 1.399816 0.000000 18 C 2.425427 1.399244 0.000000 19 C 2.791368 2.417070 1.397800 0.000000 20 C 2.416360 2.795801 2.428851 1.402762 0.000000 21 H 3.404759 3.876642 3.398412 2.143929 1.081072 22 H 3.876846 3.401170 2.154507 1.085481 2.159401 23 H 3.409909 2.159674 1.085314 2.158388 3.413061 24 H 2.157357 1.085421 2.156954 3.401637 3.881214 25 H 1.085887 2.153992 3.406113 3.877233 3.402123 26 H 2.782616 4.112705 4.803568 4.469061 3.285317 27 H 2.782616 4.112705 4.803568 4.469061 3.285317 21 22 23 24 25 21 H 0.000000 22 H 2.463883 0.000000 23 H 4.292537 2.484035 0.000000 24 H 4.962061 4.299147 2.487273 0.000000 25 H 4.307965 4.962714 4.302767 2.477680 0.000000 26 H 3.575371 5.377791 5.865870 4.844821 2.690053 27 H 3.575371 5.377791 5.865870 4.844821 2.690053 26 27 26 H 0.000000 27 H 1.768749 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.541572 -0.813415 0.000000 2 6 0 0.000000 0.626295 -0.000000 3 6 0 -1.142683 1.626942 -0.000000 4 8 0 -0.761461 2.990278 -0.000000 5 6 0 -1.863993 3.954547 -0.000000 6 6 0 -1.251480 5.352353 -0.000000 7 1 0 -2.056154 6.088459 -0.000000 8 1 0 -0.634411 5.495213 0.887797 9 1 0 -0.634411 5.495213 -0.887797 10 1 0 -2.476299 3.796212 -0.887776 11 1 0 -2.476299 3.796212 0.887776 12 8 0 -2.327182 1.306028 -0.000000 13 1 0 0.610656 0.801196 0.886358 14 1 0 0.610656 0.801196 -0.886358 15 6 0 0.544268 -1.905715 0.000000 16 6 0 0.129209 -3.247789 0.000000 17 6 0 1.062769 -4.290837 0.000000 18 6 0 2.432855 -4.006677 0.000000 19 6 0 2.861428 -2.676200 0.000000 20 6 0 1.925370 -1.631434 0.000000 21 1 0 2.283864 -0.611533 -0.000000 22 1 0 3.923260 -2.450852 0.000000 23 1 0 3.158093 -4.814102 0.000000 24 1 0 0.723180 -5.321768 0.000000 25 1 0 -0.931986 -3.478042 0.000000 26 1 0 -1.164014 -0.948134 -0.884374 27 1 0 -1.164014 -0.948134 0.884374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8366411 0.2601507 0.2397291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 722.8011032142 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 1.13D-06 NBF= 301 134 NBsUse= 434 1.00D-06 EigRej= 7.86D-07 NBFU= 300 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/672880/Gau-27856.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.920620 0.000000 -0.000000 -0.390459 Ang= -45.97 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") (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') (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) = -578.240154018 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0049 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 -0.016543955 -0.000000000 0.005602431 2 6 0.008989648 0.000000000 -0.002452867 3 6 0.042027151 0.000000000 0.007529511 4 8 -0.008558538 0.000000000 -0.035051157 5 6 -0.007920470 -0.000000000 0.004405289 6 6 -0.003427050 0.000000000 -0.009616548 7 1 0.000390452 -0.000000000 0.001527558 8 1 0.000458598 -0.000085509 0.001508622 9 1 0.000458598 0.000085509 0.001508622 10 1 -0.000436608 0.000555471 -0.002348116 11 1 -0.000436608 -0.000555471 -0.002348116 12 8 -0.027215185 -0.000000000 0.023394232 13 1 -0.001460638 -0.000754209 0.004031100 14 1 -0.001460638 0.000754209 0.004031100 15 6 0.001487507 -0.000000000 0.003736493 16 6 -0.008967611 -0.000000000 0.002492326 17 6 0.002982433 -0.000000000 0.006827653 18 6 0.004860390 -0.000000000 0.003350114 19 6 0.005964496 0.000000000 -0.004694107 20 6 0.000429364 0.000000000 -0.011560458 21 1 0.000222561 -0.000000000 0.000717142 22 1 0.001331924 0.000000000 -0.000340857 23 1 0.001237042 -0.000000000 0.000558204 24 1 0.000465614 -0.000000000 0.001193322 25 1 -0.000552169 -0.000000000 0.000556330 26 1 0.002836845 0.001579644 -0.002278911 27 1 0.002836845 -0.001579644 -0.002278911 ------------------------------------------------------------------- Cartesian Forces: Max 0.042027151 RMS 0.008218523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042938444 RMS 0.005954224 Search for a local minimum. Step number 2 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.33D-02 DEPred=-3.34D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3430D-01 Trust test= 9.99D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00268 Eigenvalues --- 0.00369 0.00369 0.01138 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03806 0.04202 0.05168 0.05266 Eigenvalues --- 0.05354 0.05577 0.05614 0.05737 0.08951 Eigenvalues --- 0.09467 0.10912 0.12523 0.12941 0.13457 Eigenvalues --- 0.15949 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.21450 0.21991 Eigenvalues --- 0.22000 0.22000 0.22236 0.23092 0.23659 Eigenvalues --- 0.25000 0.25000 0.27276 0.27610 0.28519 Eigenvalues --- 0.28519 0.28939 0.31250 0.32993 0.34802 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35349 0.38264 0.38826 Eigenvalues --- 0.41645 0.41790 0.41790 0.44270 0.72618 RFO step: Lambda=-7.47972432D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.49783. Iteration 1 RMS(Cart)= 0.13934966 RMS(Int)= 0.00247302 Iteration 2 RMS(Cart)= 0.00582432 RMS(Int)= 0.00013528 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00013516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013516 ClnCor: largest displacement from symmetrization is 4.77D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90678 -0.00377 -0.00169 -0.01691 -0.01860 2.88818 R2 2.91053 -0.00986 0.00017 -0.05058 -0.05041 2.86012 R3 2.05946 0.00084 -0.00017 0.00377 0.00360 2.06306 R4 2.05946 0.00084 -0.00017 0.00377 0.00360 2.06306 R5 2.87028 -0.00719 -0.01986 -0.00908 -0.02895 2.84133 R6 2.06069 0.00156 0.00044 0.00597 0.00641 2.06710 R7 2.06069 0.00156 0.00044 0.00597 0.00641 2.06710 R8 2.67516 -0.04294 -0.07937 -0.08700 -0.16637 2.50879 R9 2.31907 -0.03588 -0.04497 -0.01952 -0.06448 2.25459 R10 2.76791 -0.01199 -0.03319 -0.00947 -0.04267 2.72525 R11 2.88394 -0.00510 -0.01306 -0.00788 -0.02094 2.86300 R12 2.05983 0.00021 0.00002 0.00086 0.00087 2.06070 R13 2.05983 0.00021 0.00002 0.00086 0.00087 2.06070 R14 2.06089 0.00084 0.00054 0.00282 0.00336 2.06425 R15 2.06090 0.00025 0.00055 0.00035 0.00089 2.06179 R16 2.06090 0.00025 0.00055 0.00035 0.00089 2.06179 R17 2.65467 -0.00645 -0.01854 0.00069 -0.01784 2.63683 R18 2.66087 -0.01114 -0.01545 -0.01992 -0.03537 2.62551 R19 2.64527 -0.00977 -0.02322 -0.00471 -0.02793 2.61733 R20 2.05203 -0.00077 -0.00387 0.00185 -0.00201 2.05001 R21 2.64419 -0.00726 -0.02376 0.00497 -0.01880 2.62539 R22 2.05115 -0.00124 -0.00431 0.00049 -0.00382 2.04733 R23 2.64146 -0.00841 -0.02512 0.00242 -0.02271 2.61875 R24 2.05095 -0.00136 -0.00441 0.00012 -0.00429 2.04666 R25 2.65084 -0.00842 -0.02045 -0.00387 -0.02432 2.62651 R26 2.05126 -0.00127 -0.00425 0.00026 -0.00399 2.04727 R27 2.04293 0.00073 -0.00840 0.01418 0.00578 2.04871 A1 1.99937 0.00044 0.04417 -0.05919 -0.01507 1.98430 A2 1.89314 0.00069 -0.00871 0.02139 0.01254 1.90568 A3 1.89314 0.00069 -0.00871 0.02139 0.01254 1.90568 A4 1.89124 0.00016 -0.00965 0.01672 0.00694 1.89818 A5 1.89124 0.00016 -0.00965 0.01672 0.00694 1.89818 A6 1.89339 -0.00233 -0.00858 -0.01610 -0.02507 1.86832 A7 1.93023 0.00365 0.00975 0.01846 0.02789 1.95812 A8 1.92547 0.00115 0.00739 0.00803 0.01545 1.94092 A9 1.92547 0.00115 0.00739 0.00803 0.01545 1.94092 A10 1.89191 -0.00211 -0.00932 -0.00078 -0.01072 1.88119 A11 1.89191 -0.00211 -0.00932 -0.00078 -0.01072 1.88119 A12 1.89796 -0.00194 -0.00631 -0.03415 -0.04085 1.85712 A13 2.01736 -0.02000 -0.03835 -0.06064 -0.09899 1.91837 A14 2.15779 0.01072 0.03156 0.01660 0.04816 2.20595 A15 2.10803 0.00928 0.00679 0.04404 0.05083 2.15886 A16 2.01674 -0.00546 -0.03866 0.02420 -0.01446 2.00228 A17 1.87640 -0.00170 -0.01704 0.01725 0.00032 1.87672 A18 1.90414 -0.00071 -0.00323 -0.00278 -0.00591 1.89823 A19 1.90414 -0.00071 -0.00323 -0.00278 -0.00591 1.89823 A20 1.93746 0.00239 0.01336 0.00241 0.01556 1.95302 A21 1.93746 0.00239 0.01336 0.00241 0.01556 1.95302 A22 1.90360 -0.00173 -0.00350 -0.01620 -0.02016 1.88344 A23 1.89873 0.00118 -0.00593 0.02045 0.01448 1.91320 A24 1.92525 0.00164 0.00727 0.00240 0.00958 1.93483 A25 1.92525 0.00164 0.00727 0.00240 0.00958 1.93483 A26 1.90611 -0.00155 -0.00225 -0.01012 -0.01242 1.89369 A27 1.90611 -0.00155 -0.00225 -0.01012 -0.01242 1.89369 A28 1.90221 -0.00142 -0.00419 -0.00528 -0.00961 1.89261 A29 2.05922 0.00068 -0.01751 0.02968 0.01216 2.07138 A30 2.15718 0.00043 0.03126 -0.04224 -0.01099 2.14620 A31 2.06678 -0.00111 -0.01375 0.01256 -0.00118 2.06560 A32 2.11159 0.00089 0.00856 -0.00701 0.00156 2.11316 A33 2.08440 -0.00056 -0.00498 0.00362 -0.00136 2.08304 A34 2.08719 -0.00032 -0.00358 0.00338 -0.00021 2.08699 A35 2.09635 -0.00022 0.00098 -0.00190 -0.00093 2.09543 A36 2.09332 -0.00023 -0.00053 -0.00202 -0.00255 2.09078 A37 2.09351 0.00045 -0.00044 0.00392 0.00348 2.09698 A38 2.08692 -0.00093 -0.00372 0.00043 -0.00330 2.08362 A39 2.09812 0.00048 0.00185 -0.00005 0.00181 2.09993 A40 2.09814 0.00045 0.00187 -0.00038 0.00149 2.09963 A41 2.09939 0.00044 0.00249 -0.00095 0.00153 2.10092 A42 2.09154 0.00031 -0.00142 0.00551 0.00410 2.09564 A43 2.09225 -0.00075 -0.00107 -0.00456 -0.00563 2.08662 A44 2.10532 0.00093 0.00544 -0.00313 0.00231 2.10764 A45 2.10485 -0.00062 0.00520 -0.01325 -0.00805 2.09680 A46 2.07301 -0.00030 -0.01065 0.01638 0.00574 2.07875 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.04869 0.00046 -0.00074 0.01610 0.01553 -1.03316 D3 1.04869 -0.00046 0.00074 -0.01610 -0.01553 1.03316 D4 1.02662 -0.00101 -0.01024 0.00222 -0.00797 1.01865 D5 3.11952 -0.00054 -0.01099 0.01832 0.00756 3.12708 D6 -1.06628 -0.00147 -0.00950 -0.01387 -0.02350 -1.08979 D7 -1.02662 0.00101 0.01024 -0.00222 0.00797 -1.01865 D8 1.06628 0.00147 0.00950 0.01387 0.02350 1.08979 D9 -3.11952 0.00054 0.01099 -0.01832 -0.00756 -3.12708 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -1.02558 0.00130 0.01076 0.00041 0.01110 -1.01448 D13 2.11602 0.00130 0.01076 0.00041 0.01110 2.12711 D14 1.02558 -0.00130 -0.01076 -0.00041 -0.01110 1.01448 D15 -2.11602 -0.00130 -0.01076 -0.00041 -0.01110 -2.12711 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 1.02866 -0.00232 -0.00923 -0.02074 -0.02964 0.99902 D19 -2.11293 -0.00232 -0.00923 -0.02074 -0.02964 -2.14257 D20 -1.02866 0.00232 0.00923 0.02074 0.02964 -0.99902 D21 2.11293 0.00232 0.00923 0.02074 0.02964 2.14257 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 -1.03902 0.00147 0.00407 0.01144 0.01551 -1.02351 D26 1.03902 -0.00147 -0.00407 -0.01144 -0.01551 1.02351 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.05119 -0.00017 -0.00199 0.00174 -0.00027 -1.05146 D29 1.05119 0.00017 0.00199 -0.00174 0.00027 1.05146 D30 1.06020 0.00054 0.00647 -0.00865 -0.00204 1.05817 D31 -3.13258 0.00036 0.00449 -0.00691 -0.00230 -3.13489 D32 -1.03020 0.00071 0.00846 -0.01040 -0.00177 -1.03196 D33 -1.06020 -0.00054 -0.00647 0.00865 0.00204 -1.05817 D34 1.03020 -0.00071 -0.00846 0.01040 0.00177 1.03196 D35 3.13258 -0.00036 -0.00449 0.00691 0.00230 3.13489 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.042938 0.000450 NO RMS Force 0.005954 0.000300 NO Maximum Displacement 0.513445 0.001800 NO RMS Displacement 0.139603 0.001200 NO Predicted change in Energy=-8.879052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009239 -0.000000 0.063317 2 6 0 0.156471 -0.000000 1.584568 3 6 0 1.596896 -0.000000 2.015726 4 8 0 1.672182 -0.000000 3.341184 5 6 0 3.014240 -0.000000 3.869050 6 6 0 2.910061 -0.000000 5.380498 7 1 0 3.911347 -0.000000 5.817148 8 1 0 2.378538 0.885127 5.733244 9 1 0 2.378538 -0.885127 5.733244 10 1 0 3.537285 -0.881728 3.497404 11 1 0 3.537284 0.881728 3.497404 12 8 0 2.550426 -0.000000 1.298636 13 1 0 -0.325224 0.875918 2.028720 14 1 0 -0.325224 -0.875918 2.028720 15 6 0 -1.428853 0.000000 -0.408494 16 6 0 -1.683564 0.000000 -1.780399 17 6 0 -2.980402 0.000000 -2.266742 18 6 0 -4.054206 0.000000 -1.385217 19 6 0 -3.813542 -0.000000 -0.020492 20 6 0 -2.510595 -0.000000 0.463372 21 1 0 -2.346041 -0.000000 1.534943 22 1 0 -4.642570 -0.000000 0.676934 23 1 0 -5.069987 0.000000 -1.760949 24 1 0 -3.154279 0.000000 -3.336099 25 1 0 -0.850928 0.000000 -2.475780 26 1 0 0.512977 -0.877854 -0.345922 27 1 0 0.512977 0.877854 -0.345922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528359 0.000000 3 C 2.516457 1.503569 0.000000 4 O 3.675567 2.320147 1.327595 0.000000 5 C 4.849086 3.658648 2.333168 1.442138 0.000000 6 C 6.056995 4.689493 3.611938 2.385612 1.515035 7 H 6.952196 5.658077 4.450561 3.338301 2.144735 8 H 6.208470 4.788794 3.900559 2.646571 2.159349 9 H 6.208470 4.788794 3.900559 2.646571 2.159349 10 H 5.001750 3.983251 2.595751 2.068926 1.090477 11 H 5.001750 3.983251 2.595751 2.068926 1.090477 12 O 2.825534 2.410970 1.193078 2.223356 2.611924 13 H 2.177592 1.093862 2.112332 2.545471 3.912296 14 H 2.177592 1.093862 2.112332 2.545471 3.912296 15 C 1.513510 2.546674 3.877112 4.865851 6.167532 16 C 2.502972 3.835196 5.017168 6.123042 7.347492 17 C 3.790399 4.967148 6.268268 7.286657 8.578092 18 C 4.313912 5.152613 6.595556 7.424984 8.807397 19 C 3.823700 4.282199 5.780919 6.433820 7.857936 20 C 2.551393 2.893151 4.391046 5.077148 6.490180 21 H 2.777234 2.503005 3.972142 4.405523 5.846424 22 H 4.692106 4.884117 6.381481 6.853782 8.295562 23 H 5.396895 6.205509 7.662284 8.455093 9.851477 24 H 4.643692 5.930770 7.156514 8.238983 9.484978 25 H 2.680840 4.183453 5.115220 6.340597 7.429428 26 H 1.091722 2.150469 2.742789 3.963476 4.979250 27 H 1.091722 2.150469 2.742789 3.963476 4.979250 6 7 8 9 10 6 C 0.000000 7 H 1.092354 0.000000 8 H 1.091052 1.772003 0.000000 9 H 1.091052 1.772003 1.770253 0.000000 10 H 2.171842 2.509697 3.076272 2.518271 0.000000 11 H 2.171842 2.509697 2.518271 3.076272 1.763456 12 O 4.097674 4.719010 4.525344 4.525344 2.566303 13 H 4.740117 5.750474 4.586274 4.912749 4.490581 14 H 4.740117 5.750474 4.912749 4.586274 4.132316 15 C 7.234542 8.202216 7.280152 7.280152 6.379342 16 C 8.507634 9.435346 8.587139 8.587139 7.475955 17 C 9.652866 10.622875 9.669615 9.669615 8.745459 18 C 9.709578 10.738906 9.635151 9.635151 9.069077 19 C 8.624241 9.682560 8.498870 8.498870 8.196810 20 C 7.318582 8.360877 7.242832 7.242832 6.823462 21 H 6.512673 7.582361 6.382071 6.382071 6.264361 22 H 8.897514 9.979544 8.697453 8.697453 8.697271 23 H 10.708941 11.751251 10.603155 10.603155 10.124862 24 H 10.618629 11.563088 10.660605 10.660605 9.604750 25 H 8.710118 9.563050 8.865720 8.865720 7.464100 26 H 6.269652 7.092460 6.598839 6.358980 4.890563 27 H 6.269652 7.092460 6.358980 6.598839 5.197472 11 12 13 14 15 11 H 0.000000 12 O 2.566303 0.000000 13 H 4.132316 3.093479 0.000000 14 H 4.490581 3.093479 1.751836 0.000000 15 C 6.379342 4.330006 2.815181 2.815181 0.000000 16 C 7.475955 5.235182 4.137839 4.137839 1.395350 17 C 8.745459 6.580423 5.125251 5.125251 2.420824 18 C 9.069077 7.129111 5.131034 5.131034 2.801155 19 C 8.196810 6.499245 4.139429 4.139429 2.416048 20 C 6.823462 5.129483 2.827259 2.827259 1.389358 21 H 6.264361 4.902166 2.257156 2.257156 2.148995 22 H 8.697271 7.219813 4.608041 4.608041 3.392069 23 H 10.124862 8.211683 6.135275 6.135275 3.884197 24 H 9.604750 7.350131 6.127975 6.127975 3.398230 25 H 7.464100 5.080889 4.618888 4.618888 2.146548 26 H 5.197472 2.761594 3.068750 2.518235 2.131958 27 H 4.890563 2.761594 2.518235 3.068750 2.131958 16 17 18 19 20 16 C 0.000000 17 C 1.385034 0.000000 18 C 2.403355 1.389296 0.000000 19 C 2.762984 2.395780 1.385782 0.000000 20 C 2.391336 2.770242 2.408322 1.389891 0.000000 21 H 3.380883 3.854247 3.383069 2.138443 1.084132 22 H 3.846324 3.380537 2.144443 1.083370 2.142645 23 H 3.386479 2.149928 1.083044 2.146588 3.390883 24 H 2.140842 1.083401 2.148444 3.380514 3.853610 25 H 1.084821 2.139709 3.383832 3.847794 3.375368 26 H 2.766431 4.082140 4.765493 4.426658 3.250780 27 H 2.766431 4.082140 4.765493 4.426658 3.250780 21 22 23 24 25 21 H 0.000000 22 H 2.451576 0.000000 23 H 4.275836 2.475067 0.000000 24 H 4.937641 4.280122 2.480128 0.000000 25 H 4.280334 4.931141 4.279186 2.458774 0.000000 26 H 3.533025 5.328839 5.826011 4.812541 2.677156 27 H 3.533025 5.328839 5.826011 4.812541 2.677156 26 27 26 H 0.000000 27 H 1.755709 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.762057 -0.715929 0.000000 2 6 0 0.000000 0.608892 -0.000000 3 6 0 -0.923619 1.795336 -0.000000 4 8 0 -0.216463 2.918919 -0.000000 5 6 0 -1.003865 4.127124 -0.000000 6 6 0 -0.042651 5.298191 -0.000000 7 1 0 -0.605292 6.234498 -0.000000 8 1 0 0.594935 5.277419 0.885127 9 1 0 0.594935 5.277419 -0.885127 10 1 0 -1.645500 4.127580 -0.881728 11 1 0 -1.645500 4.127580 0.881728 12 8 0 -2.116283 1.763933 -0.000000 13 1 0 0.649984 0.691485 0.875918 14 1 0 0.649984 0.691485 -0.875918 15 6 0 0.136090 -1.934143 0.000000 16 6 0 -0.451807 -3.199599 0.000000 17 6 0 0.322826 -4.347754 0.000000 18 6 0 1.708826 -4.252110 0.000000 19 6 0 2.304005 -3.000649 0.000000 20 6 0 1.522956 -1.850971 0.000000 21 1 0 2.010178 -0.882489 0.000000 22 1 0 3.383830 -2.913081 0.000000 23 1 0 2.318597 -5.147188 0.000000 24 1 0 -0.155515 -5.319839 0.000000 25 1 0 -1.533386 -3.283410 0.000000 26 1 0 -1.409758 -0.757296 -0.877854 27 1 0 -1.409758 -0.757296 0.877854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7092424 0.2750918 0.2512854 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.9181874035 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 1.01D-06 NBF= 301 134 NBsUse= 434 1.00D-06 EigRej= 7.42D-07 NBFU= 300 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/672880/Gau-27856.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995649 -0.000000 0.000000 0.093184 Ang= 10.69 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") (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') (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) = -578.245297371 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0038 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 -0.006349359 -0.000000000 0.005939359 2 6 -0.000260584 0.000000000 -0.008552666 3 6 -0.019488282 -0.000000000 0.001077366 4 8 0.004294090 -0.000000000 0.015828911 5 6 0.002396902 -0.000000000 0.007593809 6 6 0.000582607 0.000000000 -0.001280124 7 1 -0.000299135 -0.000000000 0.000324705 8 1 0.000095146 0.000222440 0.000450025 9 1 0.000095146 -0.000222440 0.000450025 10 1 0.000212640 -0.000124410 -0.000403657 11 1 0.000212640 0.000124410 -0.000403657 12 8 0.018487267 0.000000000 -0.016614951 13 1 0.000284819 -0.000577217 0.000552581 14 1 0.000284819 0.000577217 0.000552581 15 6 0.004188544 0.000000000 -0.001406857 16 6 0.000408100 0.000000000 -0.002211629 17 6 0.000104918 0.000000000 -0.002921332 18 6 -0.003161554 -0.000000000 -0.000253244 19 6 -0.003181936 -0.000000000 0.001346428 20 6 -0.001179766 -0.000000000 0.003328882 21 1 -0.001609495 0.000000000 -0.001555085 22 1 -0.000471106 -0.000000000 0.000172561 23 1 -0.000338128 0.000000000 -0.000135752 24 1 -0.000199190 0.000000000 -0.000372866 25 1 0.000348573 0.000000000 -0.000074355 26 1 0.002271160 0.000792025 -0.000715530 27 1 0.002271160 -0.000792025 -0.000715530 ------------------------------------------------------------------- Cartesian Forces: Max 0.019488282 RMS 0.004403243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024761573 RMS 0.003692594 Search for a local minimum. Step number 3 out of a maximum of 142 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= -5.14D-03 DEPred=-8.88D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9219D-01 Trust test= 5.79D-01 RLast= 2.64D-01 DXMaxT set to 7.92D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00268 Eigenvalues --- 0.00369 0.00369 0.01137 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03827 0.03936 0.05066 0.05095 Eigenvalues --- 0.05258 0.05465 0.05490 0.05608 0.09265 Eigenvalues --- 0.09403 0.10997 0.12754 0.12889 0.13485 Eigenvalues --- 0.15903 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16086 0.21239 0.21960 Eigenvalues --- 0.22000 0.22001 0.22420 0.23218 0.24280 Eigenvalues --- 0.25000 0.25836 0.27294 0.28400 0.28519 Eigenvalues --- 0.28797 0.30121 0.32735 0.34740 0.34800 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35210 0.37265 0.38206 0.39189 Eigenvalues --- 0.41731 0.41790 0.41931 0.45127 0.81088 RFO step: Lambda=-1.71780383D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.27757. Iteration 1 RMS(Cart)= 0.05242588 RMS(Int)= 0.00032491 Iteration 2 RMS(Cart)= 0.00057890 RMS(Int)= 0.00007140 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007140 ClnCor: largest displacement from symmetrization is 1.55D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88818 0.00024 0.00516 -0.00530 -0.00014 2.88804 R2 2.86012 0.00611 0.01399 -0.00027 0.01372 2.87384 R3 2.06306 0.00068 -0.00100 0.00250 0.00150 2.06456 R4 2.06306 0.00068 -0.00100 0.00250 0.00150 2.06456 R5 2.84133 0.00833 0.00803 0.01104 0.01907 2.86041 R6 2.06710 -0.00036 -0.00178 0.00121 -0.00057 2.06653 R7 2.06710 -0.00036 -0.00178 0.00121 -0.00057 2.06653 R8 2.50879 0.02295 0.04618 -0.00323 0.04295 2.55174 R9 2.25459 0.02476 0.01790 0.00553 0.02343 2.27802 R10 2.72525 0.00553 0.01184 -0.00219 0.00965 2.73489 R11 2.86300 -0.00009 0.00581 -0.00747 -0.00166 2.86134 R12 2.06070 0.00034 -0.00024 0.00097 0.00073 2.06144 R13 2.06070 0.00034 -0.00024 0.00097 0.00073 2.06144 R14 2.06425 -0.00014 -0.00093 0.00074 -0.00019 2.06406 R15 2.06179 0.00028 -0.00025 0.00088 0.00063 2.06242 R16 2.06179 0.00028 -0.00025 0.00088 0.00063 2.06242 R17 2.63683 0.00434 0.00495 0.00174 0.00670 2.64352 R18 2.62551 0.00645 0.00982 0.00039 0.01021 2.63572 R19 2.61733 0.00326 0.00775 -0.00342 0.00433 2.62167 R20 2.05001 0.00032 0.00056 -0.00011 0.00045 2.05046 R21 2.62539 0.00310 0.00522 -0.00108 0.00413 2.62952 R22 2.04733 0.00040 0.00106 -0.00050 0.00056 2.04789 R23 2.61875 0.00205 0.00630 -0.00404 0.00226 2.62101 R24 2.04666 0.00036 0.00119 -0.00072 0.00047 2.04713 R25 2.62651 0.00429 0.00675 -0.00032 0.00643 2.63294 R26 2.04727 0.00047 0.00111 -0.00040 0.00071 2.04798 R27 2.04871 -0.00178 -0.00160 -0.00229 -0.00389 2.04482 A1 1.98430 0.01037 0.00418 0.04165 0.04549 2.02978 A2 1.90568 -0.00304 -0.00348 -0.00500 -0.00890 1.89678 A3 1.90568 -0.00304 -0.00348 -0.00500 -0.00890 1.89678 A4 1.89818 -0.00242 -0.00193 0.00240 0.00029 1.89847 A5 1.89818 -0.00242 -0.00193 0.00240 0.00029 1.89847 A6 1.86832 0.00003 0.00696 -0.04149 -0.03473 1.83359 A7 1.95812 0.00280 -0.00774 0.02319 0.01547 1.97358 A8 1.94092 -0.00024 -0.00429 0.00976 0.00547 1.94639 A9 1.94092 -0.00024 -0.00429 0.00976 0.00547 1.94639 A10 1.88119 -0.00126 0.00298 -0.00857 -0.00557 1.87562 A11 1.88119 -0.00126 0.00298 -0.00857 -0.00557 1.87562 A12 1.85712 -0.00001 0.01134 -0.02926 -0.01791 1.83921 A13 1.91837 0.00431 0.02748 -0.02164 0.00583 1.92421 A14 2.20595 -0.00460 -0.01337 0.00409 -0.00928 2.19667 A15 2.15886 0.00029 -0.01411 0.01756 0.00345 2.16231 A16 2.00228 0.01178 0.00401 0.02707 0.03108 2.03336 A17 1.87672 0.00124 -0.00009 0.00348 0.00339 1.88010 A18 1.89823 -0.00053 0.00164 -0.00542 -0.00378 1.89445 A19 1.89823 -0.00053 0.00164 -0.00542 -0.00378 1.89445 A20 1.95302 -0.00004 -0.00432 0.00852 0.00421 1.95723 A21 1.95302 -0.00004 -0.00432 0.00852 0.00421 1.95723 A22 1.88344 -0.00014 0.00560 -0.01031 -0.00469 1.87875 A23 1.91320 0.00038 -0.00402 0.00537 0.00138 1.91458 A24 1.93483 0.00038 -0.00266 0.00627 0.00362 1.93845 A25 1.93483 0.00038 -0.00266 0.00627 0.00362 1.93845 A26 1.89369 -0.00046 0.00345 -0.00754 -0.00407 1.88962 A27 1.89369 -0.00046 0.00345 -0.00754 -0.00407 1.88962 A28 1.89261 -0.00027 0.00267 -0.00352 -0.00086 1.89175 A29 2.07138 -0.00234 -0.00338 -0.00407 -0.00745 2.06393 A30 2.14620 0.00553 0.00305 0.01432 0.01737 2.16357 A31 2.06560 -0.00319 0.00033 -0.01025 -0.00991 2.05569 A32 2.11316 0.00162 -0.00043 0.00623 0.00580 2.11896 A33 2.08304 -0.00098 0.00038 -0.00416 -0.00379 2.07925 A34 2.08699 -0.00064 0.00006 -0.00207 -0.00201 2.08498 A35 2.09543 0.00050 0.00026 0.00070 0.00096 2.09638 A36 2.09078 -0.00011 0.00071 -0.00079 -0.00008 2.09069 A37 2.09698 -0.00039 -0.00097 0.00009 -0.00087 2.09611 A38 2.08362 -0.00035 0.00092 -0.00321 -0.00230 2.08132 A39 2.09993 0.00017 -0.00050 0.00162 0.00112 2.10104 A40 2.09963 0.00019 -0.00041 0.00160 0.00119 2.10082 A41 2.10092 0.00024 -0.00042 0.00124 0.00081 2.10174 A42 2.09564 -0.00030 -0.00114 0.00029 -0.00084 2.09480 A43 2.08662 0.00006 0.00156 -0.00153 0.00003 2.08665 A44 2.10764 0.00119 -0.00064 0.00529 0.00465 2.11229 A45 2.09680 0.00079 0.00223 0.00200 0.00424 2.10104 A46 2.07875 -0.00198 -0.00159 -0.00729 -0.00889 2.06986 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.03316 0.00016 -0.00431 0.01200 0.00768 -1.02548 D3 1.03316 -0.00016 0.00431 -0.01200 -0.00768 1.02548 D4 1.01865 -0.00170 0.00221 -0.02772 -0.02545 0.99320 D5 3.12708 -0.00154 -0.00210 -0.01572 -0.01776 3.10931 D6 -1.08979 -0.00186 0.00652 -0.03972 -0.03313 -1.12291 D7 -1.01865 0.00170 -0.00221 0.02772 0.02545 -0.99320 D8 1.08979 0.00186 -0.00652 0.03972 0.03313 1.12291 D9 -3.12708 0.00154 0.00210 0.01572 0.01776 -3.10931 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -1.01448 0.00131 -0.00308 0.02335 0.02040 -0.99408 D13 2.12711 0.00131 -0.00308 0.02335 0.02040 2.14752 D14 1.01448 -0.00131 0.00308 -0.02335 -0.02040 0.99408 D15 -2.12711 -0.00131 0.00308 -0.02335 -0.02040 -2.14752 D16 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.99902 -0.00063 0.00823 -0.02128 -0.01307 0.98596 D19 -2.14257 -0.00063 0.00823 -0.02128 -0.01307 -2.15564 D20 -0.99902 0.00063 -0.00823 0.02128 0.01307 -0.98596 D21 2.14257 0.00063 -0.00823 0.02128 0.01307 2.15564 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -1.02351 0.00038 -0.00430 0.00918 0.00487 -1.01864 D26 1.02351 -0.00038 0.00430 -0.00918 -0.00487 1.01864 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.05146 -0.00009 0.00007 -0.00196 -0.00189 -1.05335 D29 1.05146 0.00009 -0.00007 0.00196 0.00189 1.05335 D30 1.05817 -0.00011 0.00057 -0.00058 -0.00002 1.05815 D31 -3.13489 -0.00020 0.00064 -0.00254 -0.00191 -3.13679 D32 -1.03196 -0.00003 0.00049 0.00138 0.00187 -1.03009 D33 -1.05817 0.00011 -0.00057 0.00058 0.00002 -1.05815 D34 1.03196 0.00003 -0.00049 -0.00138 -0.00187 1.03009 D35 3.13489 0.00020 -0.00064 0.00254 0.00191 3.13679 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D52 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024762 0.000450 NO RMS Force 0.003693 0.000300 NO Maximum Displacement 0.207263 0.001800 NO RMS Displacement 0.052273 0.001200 NO Predicted change in Energy=-1.886679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033712 -0.000000 0.090674 2 6 0 0.164528 -0.000000 1.606047 3 6 0 1.622253 -0.000000 2.013737 4 8 0 1.731112 -0.000000 3.359666 5 6 0 3.074117 -0.000000 3.898974 6 6 0 2.964360 -0.000000 5.409148 7 1 0 3.963311 -0.000000 5.850866 8 1 0 2.433461 0.885123 5.763867 9 1 0 2.433461 -0.885123 5.763867 10 1 0 3.598214 -0.880533 3.524848 11 1 0 3.598214 0.880533 3.524848 12 8 0 2.565468 -0.000000 1.263060 13 1 0 -0.306656 0.869777 2.072254 14 1 0 -0.306656 -0.869777 2.072254 15 6 0 -1.472965 0.000000 -0.400545 16 6 0 -1.701672 0.000000 -1.780615 17 6 0 -2.988001 0.000000 -2.300263 18 6 0 -4.086168 0.000000 -1.445714 19 6 0 -3.877860 -0.000000 -0.074466 20 6 0 -2.584054 -0.000000 0.442570 21 1 0 -2.455720 -0.000000 1.517004 22 1 0 -4.724109 -0.000000 0.602559 23 1 0 -5.092477 0.000000 -1.846793 24 1 0 -3.134893 0.000000 -3.373959 25 1 0 -0.852993 0.000000 -2.456703 26 1 0 0.481241 -0.867083 -0.329546 27 1 0 0.481241 0.867083 -0.329546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528285 0.000000 3 C 2.537792 1.513662 0.000000 4 O 3.714957 2.351459 1.350324 0.000000 5 C 4.915460 3.704486 2.379501 1.447244 0.000000 6 C 6.105293 4.722566 3.651037 2.391920 1.514158 7 H 7.011134 5.696423 4.494899 3.344965 2.144890 8 H 6.249440 4.818606 3.937636 2.656486 2.161414 9 H 6.249440 4.818606 3.937636 2.656486 2.161414 10 H 5.075409 4.030798 2.638791 2.070916 1.090865 11 H 5.075409 4.030798 2.638791 2.070916 1.090865 12 O 2.851355 2.425315 1.205475 2.256525 2.684542 13 H 2.181208 1.093560 2.116749 2.562507 3.939929 14 H 2.181208 1.093560 2.116749 2.562507 3.939929 15 C 1.520771 2.589941 3.925446 4.940171 6.257940 16 C 2.506754 3.866806 5.044362 6.181141 7.420640 17 C 3.800579 5.019731 6.313876 7.369180 8.670629 18 C 4.333923 5.232750 6.674869 7.545358 8.935064 19 C 3.847694 4.377789 5.883183 6.576765 8.007385 20 C 2.574505 2.984692 4.490165 5.208657 6.630356 21 H 2.810790 2.621761 4.108115 4.574382 6.021037 22 H 4.718247 4.990568 6.501364 7.019367 8.466326 23 H 5.417092 6.289532 7.745405 8.583041 9.985344 24 H 4.649840 5.973830 7.187329 8.307810 9.562811 25 H 2.675884 4.188233 5.109959 6.364570 7.471066 26 H 1.092518 2.144449 2.746764 3.990525 5.035396 27 H 1.092518 2.144449 2.746764 3.990525 5.035396 6 7 8 9 10 6 C 0.000000 7 H 1.092253 0.000000 8 H 1.091385 1.769591 0.000000 9 H 1.091385 1.769591 1.770246 0.000000 10 H 2.174327 2.513761 3.080161 2.523861 0.000000 11 H 2.174327 2.513761 2.523861 3.080161 1.761066 12 O 4.165233 4.796033 4.588914 4.588914 2.637724 13 H 4.752991 5.767759 4.597443 4.920968 4.519029 14 H 4.752991 5.767759 4.920968 4.597443 4.166312 15 C 7.310430 8.284518 7.351434 7.351434 6.473090 16 C 8.571147 9.504291 8.648814 8.648814 7.550634 17 C 9.739898 10.712686 9.757350 9.757350 8.836599 18 C 9.833570 10.864355 9.760485 9.760485 9.194104 19 C 8.768467 9.828201 8.643052 8.643052 8.343985 20 C 7.446596 8.492211 7.367164 7.367164 6.963922 21 H 6.672785 7.745084 6.536313 6.536313 6.438703 22 H 9.067296 10.149679 8.868672 8.868672 8.864320 23 H 10.842569 11.885338 10.739895 10.739895 10.254656 24 H 10.693169 11.639669 10.737312 10.737312 9.680062 25 H 8.743215 9.602734 8.897303 8.897303 7.507832 26 H 6.312711 7.146617 6.634084 6.398528 4.957020 27 H 6.312711 7.146617 6.398528 6.634084 5.256047 11 12 13 14 15 11 H 0.000000 12 O 2.637724 0.000000 13 H 4.166312 3.108119 0.000000 14 H 4.519029 3.108119 1.739553 0.000000 15 C 6.473090 4.367668 2.869063 2.869063 0.000000 16 C 7.550634 5.241417 4.188936 4.188936 1.398893 17 C 8.836599 6.598355 5.202406 5.202406 2.429869 18 C 9.194104 7.182042 5.236156 5.236156 2.814465 19 C 8.343985 6.580688 4.256574 4.256574 2.426902 20 C 6.963922 5.214478 2.932392 2.932392 1.394762 21 H 6.438703 5.027606 2.383965 2.383965 2.154716 22 H 8.864320 7.319440 4.736075 4.736075 3.402376 23 H 10.254656 8.265308 6.246561 6.246561 3.897757 24 H 9.680062 7.348201 6.198118 6.198118 3.406347 25 H 7.507832 5.051981 4.643969 4.643969 2.147592 26 H 5.256047 2.762649 3.066937 2.527732 2.139110 27 H 4.957020 2.762649 2.527732 3.066937 2.139110 16 17 18 19 20 16 C 0.000000 17 C 1.387326 0.000000 18 C 2.407899 1.391483 0.000000 19 C 2.765274 2.397086 1.386980 0.000000 20 C 2.391893 2.772419 2.412875 1.393292 0.000000 21 H 3.382733 3.854199 3.381724 2.134305 1.082071 22 H 3.848980 3.382374 2.145319 1.083744 2.146027 23 H 3.391451 2.152779 1.083292 2.148589 3.396082 24 H 2.143097 1.083698 2.150129 3.382108 3.856076 25 H 1.085058 2.140731 3.387554 3.850309 3.376738 26 H 2.760896 4.083038 4.781097 4.451816 3.277808 27 H 2.760896 4.083038 4.781097 4.451816 3.277808 21 22 23 24 25 21 H 0.000000 22 H 2.445771 0.000000 23 H 4.274063 2.476897 0.000000 24 H 4.937894 4.282325 2.482816 0.000000 25 H 4.284750 4.934028 4.283132 2.459355 0.000000 26 H 3.575936 5.358761 5.841251 4.805904 2.656466 27 H 3.575936 5.358761 5.841251 4.805904 2.656466 26 27 26 H 0.000000 27 H 1.734166 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.702261 -0.721955 0.000000 2 6 0 -0.000000 0.635426 0.000000 3 6 0 -0.964162 1.802286 0.000000 4 8 0 -0.285238 2.969521 0.000000 5 6 0 -1.080075 4.178963 0.000000 6 6 0 -0.127895 5.356260 0.000000 7 1 0 -0.695950 6.289176 0.000000 8 1 0 0.510493 5.344451 0.885123 9 1 0 0.510493 5.344451 -0.885123 10 1 0 -1.723956 4.170955 -0.880533 11 1 0 -1.723956 4.170955 0.880533 12 8 0 -2.167115 1.724354 0.000000 13 1 0 0.653000 0.749242 0.869777 14 1 0 0.653000 0.749242 -0.869777 15 6 0 0.199052 -1.946855 0.000000 16 6 0 -0.400958 -3.210536 0.000000 17 6 0 0.358567 -4.371482 0.000000 18 6 0 1.748040 -4.296717 0.000000 19 6 0 2.359763 -3.051924 0.000000 20 6 0 1.592608 -1.888853 0.000000 21 1 0 2.100563 -0.933416 0.000000 22 1 0 3.441059 -2.979112 0.000000 23 1 0 2.345335 -5.200465 0.000000 24 1 0 -0.133730 -5.336907 0.000000 25 1 0 -1.483713 -3.281191 0.000000 26 1 0 -1.364947 -0.773029 -0.867083 27 1 0 -1.364947 -0.773029 0.867083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7010233 0.2681228 0.2453748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 729.2134153636 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 1.02D-06 NBF= 301 134 NBsUse= 434 1.00D-06 EigRej= 8.50D-07 NBFU= 300 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/672880/Gau-27856.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000000 0.000000 -0.006212 Ang= -0.71 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") (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') (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) = -578.246924526 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0042 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 -0.001256760 -0.000000000 0.001838865 2 6 -0.001997739 0.000000000 -0.002301776 3 6 -0.001957423 -0.000000000 0.000767376 4 8 0.000238609 0.000000000 -0.000681834 5 6 0.000418993 -0.000000000 0.000185887 6 6 -0.000024656 0.000000000 -0.000607199 7 1 0.000059828 0.000000000 -0.000094643 8 1 -0.000001654 0.000087118 -0.000053378 9 1 -0.000001654 -0.000087118 -0.000053378 10 1 0.000146546 -0.000389699 0.000106752 11 1 0.000146546 0.000389699 0.000106752 12 8 0.000744804 -0.000000000 0.000486989 13 1 0.000171836 0.000595902 0.000066437 14 1 0.000171836 -0.000595902 0.000066437 15 6 0.001698963 -0.000000000 0.000977060 16 6 0.000588029 0.000000000 -0.000839448 17 6 0.000424737 0.000000000 -0.000763718 18 6 -0.000975382 -0.000000000 -0.000104224 19 6 -0.000688274 -0.000000000 0.000525074 20 6 0.001012685 -0.000000000 0.000611868 21 1 0.000272427 -0.000000000 0.000612975 22 1 -0.000022821 -0.000000000 0.000165852 23 1 -0.000101897 0.000000000 -0.000078151 24 1 0.000045753 0.000000000 -0.000126638 25 1 0.000121351 0.000000000 -0.000141525 26 1 0.000382657 -0.000559039 -0.000336205 27 1 0.000382657 0.000559039 -0.000336205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301776 RMS 0.000630526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002520060 RMS 0.000572367 Search for a local minimum. Step number 4 out of a maximum of 142 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= -1.63D-03 DEPred=-1.89D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.3323D+00 3.7903D-01 Trust test= 8.62D-01 RLast= 1.26D-01 DXMaxT set to 7.92D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00269 Eigenvalues --- 0.00369 0.00369 0.01131 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03500 0.03804 0.04778 0.05057 Eigenvalues --- 0.05151 0.05423 0.05445 0.05589 0.09270 Eigenvalues --- 0.09857 0.11037 0.12871 0.13196 0.13507 Eigenvalues --- 0.15866 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16092 0.21629 0.21956 Eigenvalues --- 0.22000 0.22001 0.22607 0.23242 0.24309 Eigenvalues --- 0.25010 0.25756 0.27110 0.28319 0.28519 Eigenvalues --- 0.28837 0.31154 0.33067 0.34729 0.34801 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35477 0.38180 0.38304 0.41401 Eigenvalues --- 0.41742 0.41790 0.44379 0.45755 0.82348 RFO step: Lambda=-1.17955335D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08078. Iteration 1 RMS(Cart)= 0.01021619 RMS(Int)= 0.00002789 Iteration 2 RMS(Cart)= 0.00007990 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 ClnCor: largest displacement from symmetrization is 6.07D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88804 -0.00223 0.00001 -0.00633 -0.00632 2.88172 R2 2.87384 -0.00252 -0.00111 -0.00509 -0.00620 2.86764 R3 2.06456 0.00075 -0.00012 0.00191 0.00179 2.06634 R4 2.06456 0.00075 -0.00012 0.00191 0.00179 2.06634 R5 2.86041 -0.00018 -0.00154 0.00134 -0.00020 2.86020 R6 2.06653 0.00043 0.00005 0.00086 0.00091 2.06744 R7 2.06653 0.00043 0.00005 0.00086 0.00091 2.06744 R8 2.55174 -0.00101 -0.00347 0.00328 -0.00019 2.55155 R9 2.27802 0.00028 -0.00189 0.00290 0.00101 2.27902 R10 2.73489 0.00054 -0.00078 0.00250 0.00172 2.73661 R11 2.86134 -0.00081 0.00013 -0.00240 -0.00227 2.85908 R12 2.06144 0.00035 -0.00006 0.00091 0.00085 2.06228 R13 2.06144 0.00035 -0.00006 0.00091 0.00085 2.06228 R14 2.06406 0.00002 0.00002 -0.00005 -0.00003 2.06403 R15 2.06242 0.00005 -0.00005 0.00018 0.00013 2.06255 R16 2.06242 0.00005 -0.00005 0.00018 0.00013 2.06255 R17 2.64352 0.00090 -0.00054 0.00240 0.00186 2.64538 R18 2.63572 0.00003 -0.00083 0.00140 0.00057 2.63629 R19 2.62167 0.00054 -0.00035 0.00162 0.00127 2.62294 R20 2.05046 0.00018 -0.00004 0.00044 0.00041 2.05087 R21 2.62952 0.00142 -0.00033 0.00323 0.00289 2.63242 R22 2.04789 0.00012 -0.00005 0.00033 0.00028 2.04818 R23 2.62101 0.00111 -0.00018 0.00246 0.00228 2.62329 R24 2.04713 0.00012 -0.00004 0.00034 0.00030 2.04743 R25 2.63294 0.00083 -0.00052 0.00235 0.00183 2.63477 R26 2.04798 0.00012 -0.00006 0.00035 0.00030 2.04827 R27 2.04482 0.00064 0.00031 0.00088 0.00119 2.04601 A1 2.02978 -0.00183 -0.00367 -0.00224 -0.00589 2.02389 A2 1.89678 0.00055 0.00072 0.00062 0.00137 1.89816 A3 1.89678 0.00055 0.00072 0.00062 0.00137 1.89816 A4 1.89847 0.00057 -0.00002 0.00112 0.00111 1.89958 A5 1.89847 0.00057 -0.00002 0.00112 0.00111 1.89958 A6 1.83359 -0.00027 0.00281 -0.00118 0.00164 1.83523 A7 1.97358 -0.00113 -0.00125 -0.00537 -0.00662 1.96696 A8 1.94639 0.00032 -0.00044 0.00154 0.00108 1.94747 A9 1.94639 0.00032 -0.00044 0.00154 0.00108 1.94747 A10 1.87562 0.00024 0.00045 -0.00128 -0.00083 1.87479 A11 1.87562 0.00024 0.00045 -0.00128 -0.00083 1.87479 A12 1.83921 0.00009 0.00145 0.00542 0.00686 1.84607 A13 1.92421 0.00211 -0.00047 0.00943 0.00896 1.93317 A14 2.19667 -0.00009 0.00075 -0.00153 -0.00078 2.19588 A15 2.16231 -0.00202 -0.00028 -0.00790 -0.00817 2.15413 A16 2.03336 -0.00141 -0.00251 -0.00293 -0.00544 2.02791 A17 1.88010 -0.00012 -0.00027 -0.00108 -0.00136 1.87874 A18 1.89445 0.00014 0.00031 0.00049 0.00080 1.89525 A19 1.89445 0.00014 0.00031 0.00049 0.00080 1.89525 A20 1.95723 -0.00016 -0.00034 -0.00099 -0.00133 1.95589 A21 1.95723 -0.00016 -0.00034 -0.00099 -0.00133 1.95589 A22 1.87875 0.00018 0.00038 0.00216 0.00254 1.88128 A23 1.91458 -0.00014 -0.00011 -0.00145 -0.00157 1.91301 A24 1.93845 -0.00006 -0.00029 0.00000 -0.00029 1.93816 A25 1.93845 -0.00006 -0.00029 0.00000 -0.00029 1.93816 A26 1.88962 0.00009 0.00033 0.00028 0.00061 1.89023 A27 1.88962 0.00009 0.00033 0.00028 0.00061 1.89023 A28 1.89175 0.00010 0.00007 0.00093 0.00100 1.89275 A29 2.06393 0.00087 0.00060 0.00155 0.00215 2.06608 A30 2.16357 -0.00167 -0.00140 -0.00301 -0.00442 2.15915 A31 2.05569 0.00081 0.00080 0.00146 0.00226 2.05795 A32 2.11896 -0.00048 -0.00047 -0.00113 -0.00160 2.11736 A33 2.07925 0.00027 0.00031 0.00068 0.00099 2.08024 A34 2.08498 0.00020 0.00016 0.00045 0.00062 2.08559 A35 2.09638 -0.00002 -0.00008 0.00024 0.00017 2.09655 A36 2.09069 -0.00005 0.00001 -0.00034 -0.00034 2.09036 A37 2.09611 0.00008 0.00007 0.00010 0.00017 2.09628 A38 2.08132 0.00006 0.00019 0.00024 0.00043 2.08175 A39 2.10104 -0.00006 -0.00009 -0.00032 -0.00041 2.10063 A40 2.10082 0.00001 -0.00010 0.00008 -0.00001 2.10081 A41 2.10174 -0.00017 -0.00007 -0.00047 -0.00054 2.10120 A42 2.09480 0.00020 0.00007 0.00068 0.00075 2.09555 A43 2.08665 -0.00003 -0.00000 -0.00021 -0.00021 2.08644 A44 2.11229 -0.00019 -0.00038 -0.00034 -0.00072 2.11157 A45 2.10104 -0.00011 -0.00034 0.00012 -0.00023 2.10081 A46 2.06986 0.00030 0.00072 0.00022 0.00094 2.07080 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02548 -0.00026 -0.00062 -0.00440 -0.00503 -1.03051 D3 1.02548 0.00026 0.00062 0.00440 0.00503 1.03051 D4 0.99320 0.00013 0.00206 -0.00037 0.00168 0.99488 D5 3.10931 -0.00013 0.00143 -0.00477 -0.00335 3.10597 D6 -1.12291 0.00039 0.00268 0.00403 0.00671 -1.11621 D7 -0.99320 -0.00013 -0.00206 0.00037 -0.00168 -0.99488 D8 1.12291 -0.00039 -0.00268 -0.00403 -0.00671 1.11621 D9 -3.10931 0.00013 -0.00143 0.00477 0.00335 -3.10597 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99408 -0.00014 -0.00165 0.00011 -0.00155 -0.99563 D13 2.14752 -0.00014 -0.00165 0.00011 -0.00155 2.14597 D14 0.99408 0.00014 0.00165 -0.00011 0.00155 0.99563 D15 -2.14752 0.00014 0.00165 -0.00011 0.00155 -2.14597 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.98596 0.00017 0.00106 0.00251 0.00356 0.98951 D19 -2.15564 0.00017 0.00106 0.00251 0.00356 -2.15208 D20 -0.98596 -0.00017 -0.00106 -0.00251 -0.00356 -0.98951 D21 2.15564 -0.00017 -0.00106 -0.00251 -0.00356 2.15208 D22 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D25 -1.01864 -0.00019 -0.00039 -0.00155 -0.00194 -1.02058 D26 1.01864 0.00019 0.00039 0.00155 0.00194 1.02058 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.05335 -0.00002 0.00015 -0.00059 -0.00044 -1.05379 D29 1.05335 0.00002 -0.00015 0.00059 0.00044 1.05379 D30 1.05815 -0.00000 0.00000 0.00068 0.00069 1.05883 D31 -3.13679 -0.00002 0.00015 0.00009 0.00025 -3.13655 D32 -1.03009 0.00002 -0.00015 0.00128 0.00112 -1.02897 D33 -1.05815 0.00000 -0.00000 -0.00068 -0.00069 -1.05883 D34 1.03009 -0.00002 0.00015 -0.00128 -0.00112 1.02897 D35 3.13679 0.00002 -0.00015 -0.00009 -0.00025 3.13655 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.034541 0.001800 NO RMS Displacement 0.010226 0.001200 NO Predicted change in Energy=-6.943769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034478 -0.000000 0.096231 2 6 0 0.147837 -0.000000 1.610235 3 6 0 1.603975 -0.000000 2.023163 4 8 0 1.720016 -0.000000 3.368388 5 6 0 3.069607 -0.000000 3.893506 6 6 0 2.974172 -0.000000 5.403451 7 1 0 3.977904 -0.000000 5.834150 8 1 0 2.446959 0.885499 5.762909 9 1 0 2.446959 -0.885499 5.762909 10 1 0 3.589947 -0.881712 3.515623 11 1 0 3.589947 0.881712 3.515623 12 8 0 2.549729 -0.000000 1.274829 13 1 0 -0.323601 0.872429 2.072336 14 1 0 -0.323601 -0.872429 2.072336 15 6 0 -1.468483 0.000000 -0.400166 16 6 0 -1.694321 0.000000 -1.781704 17 6 0 -2.980964 0.000000 -2.302366 18 6 0 -4.080988 0.000000 -1.447711 19 6 0 -3.874127 -0.000000 -0.075023 20 6 0 -2.579755 -0.000000 0.443210 21 1 0 -2.451029 -0.000000 1.518231 22 1 0 -4.720795 -0.000000 0.601729 23 1 0 -5.086976 0.000000 -1.850028 24 1 0 -3.126879 0.000000 -3.376348 25 1 0 -0.844657 0.000000 -2.456901 26 1 0 0.483322 -0.868377 -0.320259 27 1 0 0.483322 0.868377 -0.320259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524941 0.000000 3 C 2.529347 1.513554 0.000000 4 O 3.712851 2.358570 1.350221 0.000000 5 C 4.904553 3.708108 2.376186 1.448152 0.000000 6 C 6.100702 4.730398 3.647436 2.390479 1.512958 7 H 7.001637 5.701831 4.489896 3.343357 2.142686 8 H 6.249230 4.828537 3.934518 2.654483 2.160201 9 H 6.249230 4.828537 3.934518 2.654483 2.160201 10 H 5.060248 4.031878 2.636084 2.072616 1.091314 11 H 5.060248 4.031878 2.636084 2.072616 1.091314 12 O 2.840285 2.425197 1.206007 2.251980 2.669783 13 H 2.179384 1.094040 2.116388 2.572402 3.948626 14 H 2.179384 1.094040 2.116388 2.572402 3.948626 15 C 1.517491 2.579574 3.913121 4.936449 6.247390 16 C 2.506336 3.859896 5.035451 6.179090 7.409657 17 C 3.799348 5.009775 6.303322 7.365913 8.660153 18 C 4.331051 5.218620 6.660764 7.539659 8.925223 19 C 3.843466 4.360767 5.866173 6.568982 7.997791 20 C 2.568819 2.966767 4.472119 5.200452 6.619656 21 H 2.803890 2.600494 4.086320 4.562970 6.009938 22 H 4.713501 4.971988 6.482530 7.009883 8.457314 23 H 5.414394 6.275085 7.731134 8.577121 9.975872 24 H 4.649919 5.965716 7.178836 8.305652 9.552340 25 H 2.678595 4.186483 5.105562 6.364868 7.459834 26 H 1.093462 2.143230 2.738899 3.986178 5.019837 27 H 1.093462 2.143230 2.738899 3.986178 5.019837 6 7 8 9 10 6 C 0.000000 7 H 1.092236 0.000000 8 H 1.091454 1.770022 0.000000 9 H 1.091454 1.770022 1.770998 0.000000 10 H 2.172669 2.510677 3.078921 2.521256 0.000000 11 H 2.172669 2.510677 2.521256 3.078921 1.763425 12 O 4.150382 4.777770 4.575754 4.575754 2.623095 13 H 4.767889 5.780598 4.614813 4.938283 4.525035 14 H 4.767889 5.780598 4.938283 4.614813 4.171213 15 C 7.308841 8.278274 7.355153 7.355153 6.457440 16 C 8.568622 9.496072 8.651907 8.651907 7.534094 17 C 9.738751 10.706481 9.761922 9.761922 8.820617 18 C 9.834313 10.861457 9.766844 9.766844 9.179071 19 C 8.769999 9.827142 8.649953 8.649953 8.329619 20 C 7.446483 8.489118 7.372324 7.372324 6.948551 21 H 6.672911 7.743276 6.541535 6.541535 6.423424 22 H 9.070229 10.151138 8.876857 8.876857 8.850798 23 H 10.844126 11.883545 10.747143 10.747143 10.239952 24 H 10.691477 11.632335 10.741405 10.741405 9.663975 25 H 8.738912 9.591591 8.898545 8.898545 7.490939 26 H 6.302323 7.130424 6.628491 6.392269 4.936121 27 H 6.302323 7.130424 6.392269 6.628491 5.237168 11 12 13 14 15 11 H 0.000000 12 O 2.623095 0.000000 13 H 4.171213 3.106955 0.000000 14 H 4.525035 3.106955 1.744858 0.000000 15 C 6.457440 4.353347 2.860971 2.860971 0.000000 16 C 7.534094 5.230139 4.182539 4.182539 1.399875 17 C 8.820617 6.586721 5.192373 5.192373 2.430219 18 C 9.179071 7.167889 5.222052 5.222052 2.814700 19 C 8.329619 6.564147 4.240109 4.240109 2.427518 20 C 6.948551 5.196460 2.916405 2.916405 1.395066 21 H 6.423424 5.006677 2.365188 2.365188 2.155376 22 H 8.850798 7.301615 4.717959 4.717959 3.403135 23 H 10.239952 8.251302 6.231839 6.231839 3.898152 24 H 9.663975 7.338755 6.189318 6.189318 3.407042 25 H 7.490939 5.044568 4.641834 4.641834 2.149260 26 H 5.237168 2.751077 3.066927 2.525006 2.137757 27 H 4.936121 2.751077 2.525006 3.066927 2.137757 16 17 18 19 20 16 C 0.000000 17 C 1.387998 0.000000 18 C 2.409924 1.393014 0.000000 19 C 2.768450 2.399749 1.388187 0.000000 20 C 2.394627 2.774735 2.414391 1.394261 0.000000 21 H 3.385584 3.857175 3.384314 2.136275 1.082701 22 H 3.852311 3.385377 2.146988 1.083900 2.146900 23 H 3.393343 2.154042 1.083453 2.149801 3.397807 24 H 2.143621 1.083848 2.151735 3.384837 3.858544 25 H 1.085274 2.141889 3.390030 3.853703 3.379528 26 H 2.762613 4.084618 4.781020 4.449896 3.274050 27 H 2.762613 4.084618 4.781020 4.449896 3.274050 21 22 23 24 25 21 H 0.000000 22 H 2.447819 0.000000 23 H 4.277077 2.478951 0.000000 24 H 4.941020 4.285517 2.484277 0.000000 25 H 4.287436 4.937577 4.285506 2.460471 0.000000 26 H 3.569949 5.356022 5.841445 4.809085 2.661361 27 H 3.569949 5.356022 5.841445 4.809085 2.661361 26 27 26 H 0.000000 27 H 1.736755 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.685251 -0.733122 0.000000 2 6 0 0.000000 0.629184 -0.000000 3 6 0 -0.984955 1.778406 -0.000000 4 8 0 -0.337808 2.963437 -0.000000 5 6 0 -1.171952 4.147223 -0.000000 6 6 0 -0.257518 5.352567 -0.000000 7 1 0 -0.855694 6.266441 -0.000000 8 1 0 0.380525 5.360554 0.885499 9 1 0 0.380525 5.360554 -0.885499 10 1 0 -1.814457 4.120082 -0.881712 11 1 0 -1.814457 4.120082 0.881712 12 8 0 -2.186760 1.677830 0.000000 13 1 0 0.648327 0.753537 0.872429 14 1 0 0.648327 0.753537 -0.872429 15 6 0 0.235109 -1.939653 0.000000 16 6 0 -0.340632 -3.215652 0.000000 17 6 0 0.443526 -4.360919 0.000000 18 6 0 1.832663 -4.257056 0.000000 19 6 0 2.419322 -2.998925 0.000000 20 6 0 1.627381 -1.851408 0.000000 21 1 0 2.114550 -0.884502 -0.000000 22 1 0 3.498987 -2.903203 -0.000000 23 1 0 2.448411 -5.148529 0.000000 24 1 0 -0.028747 -5.336463 0.000000 25 1 0 -1.421934 -3.308422 0.000000 26 1 0 -1.346987 -0.793835 -0.868377 27 1 0 -1.346987 -0.793835 0.868377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7215107 0.2685701 0.2459224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 729.7315048439 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 1.00D-06 NBF= 301 134 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 300 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/672880/Gau-27856.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999946 0.000000 -0.000000 -0.010436 Ang= -1.20 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") (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') (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) = -578.246994535 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0042 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 -0.000721378 -0.000000000 0.000527880 2 6 -0.000039020 0.000000000 -0.000480569 3 6 0.000228413 -0.000000000 0.001027090 4 8 -0.000357609 0.000000000 -0.000832301 5 6 0.000127078 -0.000000000 0.000246202 6 6 -0.000010087 0.000000000 -0.000122530 7 1 0.000024563 -0.000000000 0.000085141 8 1 0.000018696 -0.000002190 0.000048324 9 1 0.000018696 0.000002190 0.000048324 10 1 -0.000033866 0.000046931 -0.000043242 11 1 -0.000033866 -0.000046931 -0.000043242 12 8 -0.000082209 0.000000000 -0.000368762 13 1 0.000024696 0.000006497 0.000122553 14 1 0.000024696 -0.000006497 0.000122553 15 6 0.000353762 0.000000000 0.000061795 16 6 -0.000320128 0.000000000 -0.000189211 17 6 0.000181822 -0.000000000 0.000098960 18 6 -0.000024084 -0.000000000 0.000194211 19 6 -0.000100562 0.000000000 -0.000200066 20 6 0.000177005 0.000000000 -0.000083056 21 1 0.000029199 -0.000000000 0.000031341 22 1 0.000013698 -0.000000000 0.000007480 23 1 0.000017766 0.000000000 -0.000021557 24 1 -0.000022934 -0.000000000 -0.000000817 25 1 0.000006577 -0.000000000 0.000025673 26 1 0.000249539 0.000033969 -0.000131088 27 1 0.000249539 -0.000033969 -0.000131088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027090 RMS 0.000218042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632837 RMS 0.000107914 Search for a local minimum. Step number 5 out of a maximum of 142 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= -7.00D-05 DEPred=-6.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.3323D+00 8.1096D-02 Trust test= 1.01D+00 RLast= 2.70D-02 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00268 Eigenvalues --- 0.00369 0.00369 0.01133 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03535 0.03858 0.04730 0.05025 Eigenvalues --- 0.05073 0.05427 0.05450 0.05601 0.09085 Eigenvalues --- 0.09801 0.11057 0.12822 0.13161 0.13498 Eigenvalues --- 0.15865 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16020 0.16096 0.21679 0.21950 Eigenvalues --- 0.22000 0.22017 0.22638 0.23335 0.24016 Eigenvalues --- 0.25399 0.25862 0.27777 0.28395 0.28585 Eigenvalues --- 0.29804 0.30638 0.32713 0.34466 0.34800 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34920 0.35260 0.38007 0.38222 0.40766 Eigenvalues --- 0.41635 0.41818 0.42308 0.46695 0.83097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.37466637D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95714 0.04286 Iteration 1 RMS(Cart)= 0.00123643 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.10D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88172 -0.00020 0.00027 -0.00152 -0.00124 2.88048 R2 2.86764 -0.00027 0.00027 -0.00158 -0.00131 2.86633 R3 2.06634 0.00014 -0.00008 0.00066 0.00058 2.06692 R4 2.06634 0.00014 -0.00008 0.00066 0.00058 2.06692 R5 2.86020 -0.00008 0.00001 -0.00009 -0.00008 2.86012 R6 2.06744 0.00005 -0.00004 0.00025 0.00022 2.06765 R7 2.06744 0.00005 -0.00004 0.00025 0.00022 2.06765 R8 2.55155 -0.00063 0.00001 -0.00204 -0.00204 2.54951 R9 2.27902 0.00016 -0.00004 0.00036 0.00032 2.27934 R10 2.73661 0.00018 -0.00007 0.00067 0.00059 2.73721 R11 2.85908 0.00006 0.00010 -0.00024 -0.00014 2.85894 R12 2.06228 -0.00004 -0.00004 0.00001 -0.00003 2.06225 R13 2.06228 -0.00004 -0.00004 0.00001 -0.00003 2.06225 R14 2.06403 0.00006 0.00000 0.00017 0.00017 2.06420 R15 2.06255 0.00001 -0.00001 0.00005 0.00004 2.06259 R16 2.06255 0.00001 -0.00001 0.00005 0.00004 2.06259 R17 2.64538 0.00011 -0.00008 0.00048 0.00040 2.64578 R18 2.63629 -0.00015 -0.00002 -0.00027 -0.00029 2.63600 R19 2.62294 -0.00015 -0.00005 -0.00033 -0.00039 2.62255 R20 2.05087 -0.00001 -0.00002 0.00000 -0.00001 2.05086 R21 2.63242 0.00001 -0.00012 0.00027 0.00015 2.63256 R22 2.04818 0.00000 -0.00001 0.00002 0.00001 2.04819 R23 2.62329 -0.00019 -0.00010 -0.00034 -0.00044 2.62285 R24 2.04743 -0.00001 -0.00001 -0.00001 -0.00003 2.04740 R25 2.63477 0.00006 -0.00008 0.00031 0.00023 2.63500 R26 2.04827 -0.00001 -0.00001 -0.00000 -0.00001 2.04826 R27 2.04601 0.00003 -0.00005 0.00015 0.00010 2.04611 A1 2.02389 -0.00010 0.00025 0.00037 0.00062 2.02451 A2 1.89816 0.00003 -0.00006 0.00014 0.00008 1.89824 A3 1.89816 0.00003 -0.00006 0.00014 0.00008 1.89824 A4 1.89958 0.00009 -0.00005 0.00104 0.00099 1.90057 A5 1.89958 0.00009 -0.00005 0.00104 0.00099 1.90057 A6 1.83523 -0.00015 -0.00007 -0.00310 -0.00317 1.83206 A7 1.96696 -0.00003 0.00028 -0.00040 -0.00012 1.96684 A8 1.94747 0.00009 -0.00005 0.00118 0.00114 1.94861 A9 1.94747 0.00009 -0.00005 0.00118 0.00114 1.94861 A10 1.87479 -0.00005 0.00004 -0.00093 -0.00090 1.87389 A11 1.87479 -0.00005 0.00004 -0.00093 -0.00090 1.87389 A12 1.84607 -0.00005 -0.00029 -0.00022 -0.00052 1.84556 A13 1.93317 -0.00018 -0.00038 -0.00013 -0.00051 1.93265 A14 2.19588 -0.00030 0.00003 -0.00117 -0.00113 2.19475 A15 2.15413 0.00048 0.00035 0.00129 0.00164 2.15578 A16 2.02791 0.00017 0.00023 0.00057 0.00080 2.02871 A17 1.87874 0.00015 0.00006 0.00064 0.00070 1.87944 A18 1.89525 -0.00008 -0.00003 -0.00049 -0.00053 1.89472 A19 1.89525 -0.00008 -0.00003 -0.00049 -0.00053 1.89472 A20 1.95589 0.00002 0.00006 0.00032 0.00037 1.95627 A21 1.95589 0.00002 0.00006 0.00032 0.00037 1.95627 A22 1.88128 -0.00002 -0.00011 -0.00034 -0.00045 1.88083 A23 1.91301 0.00007 0.00007 0.00034 0.00040 1.91342 A24 1.93816 0.00005 0.00001 0.00040 0.00041 1.93856 A25 1.93816 0.00005 0.00001 0.00040 0.00041 1.93856 A26 1.89023 -0.00006 -0.00003 -0.00051 -0.00054 1.88969 A27 1.89023 -0.00006 -0.00003 -0.00051 -0.00054 1.88969 A28 1.89275 -0.00004 -0.00004 -0.00015 -0.00020 1.89255 A29 2.06608 0.00036 -0.00009 0.00150 0.00141 2.06749 A30 2.15915 -0.00029 0.00019 -0.00124 -0.00105 2.15810 A31 2.05795 -0.00007 -0.00010 -0.00026 -0.00036 2.05759 A32 2.11736 -0.00000 0.00007 -0.00004 0.00003 2.11738 A33 2.08024 -0.00002 -0.00004 -0.00014 -0.00018 2.08006 A34 2.08559 0.00003 -0.00003 0.00018 0.00015 2.08574 A35 2.09655 0.00004 -0.00001 0.00022 0.00021 2.09676 A36 2.09036 0.00000 0.00001 0.00000 0.00002 2.09037 A37 2.09628 -0.00004 -0.00001 -0.00022 -0.00023 2.09606 A38 2.08175 -0.00001 -0.00002 -0.00011 -0.00013 2.08162 A39 2.10063 -0.00002 0.00002 -0.00014 -0.00012 2.10051 A40 2.10081 0.00003 0.00000 0.00025 0.00025 2.10106 A41 2.10120 -0.00001 0.00002 -0.00009 -0.00007 2.10113 A42 2.09555 0.00002 -0.00003 0.00021 0.00017 2.09572 A43 2.08644 -0.00001 0.00001 -0.00011 -0.00010 2.08634 A44 2.11157 0.00006 0.00003 0.00029 0.00032 2.11190 A45 2.10081 -0.00005 0.00001 -0.00025 -0.00024 2.10057 A46 2.07080 -0.00000 -0.00004 -0.00004 -0.00008 2.07072 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03051 -0.00003 0.00022 -0.00064 -0.00042 -1.03093 D3 1.03051 0.00003 -0.00022 0.00064 0.00042 1.03093 D4 0.99488 -0.00007 -0.00007 -0.00175 -0.00182 0.99306 D5 3.10597 -0.00010 0.00014 -0.00239 -0.00225 3.10372 D6 -1.11621 -0.00005 -0.00029 -0.00111 -0.00140 -1.11761 D7 -0.99488 0.00007 0.00007 0.00175 0.00182 -0.99306 D8 1.11621 0.00005 0.00029 0.00111 0.00140 1.11761 D9 -3.10597 0.00010 -0.00014 0.00239 0.00225 -3.10372 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.99563 0.00004 0.00007 0.00128 0.00135 -0.99428 D13 2.14597 0.00004 0.00007 0.00128 0.00135 2.14732 D14 0.99563 -0.00004 -0.00007 -0.00128 -0.00135 0.99428 D15 -2.14597 -0.00004 -0.00007 -0.00128 -0.00135 -2.14732 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.98951 -0.00005 -0.00015 -0.00057 -0.00072 0.98879 D19 -2.15208 -0.00005 -0.00015 -0.00057 -0.00072 -2.15280 D20 -0.98951 0.00005 0.00015 0.00057 0.00072 -0.98879 D21 2.15208 0.00005 0.00015 0.00057 0.00072 2.15280 D22 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D25 -1.02058 0.00006 0.00008 0.00047 0.00056 -1.02002 D26 1.02058 -0.00006 -0.00008 -0.00047 -0.00056 1.02002 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 -1.05379 -0.00000 0.00002 -0.00017 -0.00015 -1.05394 D29 1.05379 0.00000 -0.00002 0.00017 0.00015 1.05394 D30 1.05883 -0.00000 -0.00003 0.00001 -0.00002 1.05881 D31 -3.13655 -0.00001 -0.00001 -0.00016 -0.00017 -3.13672 D32 -1.02897 0.00000 -0.00005 0.00018 0.00013 -1.02884 D33 -1.05883 0.00000 0.00003 -0.00001 0.00002 -1.05881 D34 1.02897 -0.00000 0.00005 -0.00018 -0.00013 1.02884 D35 3.13655 0.00001 0.00001 0.00016 0.00017 3.13672 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D52 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004311 0.001800 NO RMS Displacement 0.001238 0.001200 NO Predicted change in Energy=-3.687785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034408 -0.000000 0.096356 2 6 0 0.147865 -0.000000 1.609701 3 6 0 1.604019 -0.000000 2.022411 4 8 0 1.719469 -0.000000 3.366606 5 6 0 3.068737 -0.000000 3.893418 6 6 0 2.972594 -0.000000 5.403244 7 1 0 3.976031 -0.000000 5.834858 8 1 0 2.445386 0.885455 5.762889 9 1 0 2.445386 -0.885455 5.762889 10 1 0 3.589217 -0.881555 3.515407 11 1 0 3.589217 0.881555 3.515407 12 8 0 2.548951 -0.000000 1.272769 13 1 0 -0.322872 0.872349 2.072936 14 1 0 -0.322872 -0.872349 2.072936 15 6 0 -1.467461 0.000000 -0.400665 16 6 0 -1.694458 0.000000 -1.782226 17 6 0 -2.981320 0.000000 -2.301799 18 6 0 -4.080913 0.000000 -1.446460 19 6 0 -3.873115 -0.000000 -0.074150 20 6 0 -2.578226 -0.000000 0.443122 21 1 0 -2.448747 -0.000000 1.518105 22 1 0 -4.719180 -0.000000 0.603344 23 1 0 -5.087072 0.000000 -1.848309 24 1 0 -3.128099 0.000000 -3.375669 25 1 0 -0.845230 0.000000 -2.457958 26 1 0 0.485074 -0.867567 -0.320534 27 1 0 0.485074 0.867567 -0.320534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524283 0.000000 3 C 2.528662 1.513511 0.000000 4 O 3.710879 2.357256 1.349144 0.000000 5 C 4.903794 3.707676 2.376145 1.448467 0.000000 6 C 6.099601 4.729700 3.647332 2.391279 1.512885 7 H 7.001002 5.701474 4.490122 3.344299 2.142982 8 H 6.248440 4.828209 3.934857 2.655778 2.160444 9 H 6.248440 4.828209 3.934857 2.655778 2.160444 10 H 5.059417 4.031347 2.635751 2.072496 1.091297 11 H 5.059417 4.031347 2.635751 2.072496 1.091297 12 O 2.838607 2.424611 1.206175 2.252153 2.671700 13 H 2.179696 1.094154 2.115764 2.570162 3.946918 14 H 2.179696 1.094154 2.115764 2.570162 3.946918 15 C 1.516796 2.578923 3.912197 4.934455 6.246298 16 C 2.506957 3.859964 5.035396 6.177813 7.409518 17 C 3.799400 5.009155 6.302708 7.363983 8.659326 18 C 4.330644 5.217536 6.659693 7.537243 8.923665 19 C 3.842492 4.359315 5.864688 6.566262 7.995680 20 C 2.567345 2.965211 4.470495 5.197782 6.617608 21 H 2.801857 2.598227 4.084022 4.559713 6.007058 22 H 4.712126 4.969998 6.480479 7.006556 8.454363 23 H 5.413976 6.273946 7.730018 8.574634 9.974200 24 H 4.650364 5.965388 7.178594 8.304047 9.551985 25 H 2.679916 4.187134 5.106127 6.364215 7.460504 26 H 1.093769 2.142940 2.737536 3.983894 5.018504 27 H 1.093769 2.142940 2.737536 3.983894 5.018504 6 7 8 9 10 6 C 0.000000 7 H 1.092326 0.000000 8 H 1.091477 1.769770 0.000000 9 H 1.091477 1.769770 1.770910 0.000000 10 H 2.172854 2.511298 3.079261 2.521813 0.000000 11 H 2.172854 2.511298 2.521813 3.079261 1.763109 12 O 4.152144 4.780085 4.577765 4.577765 2.624636 13 H 4.765716 5.778721 4.612936 4.936484 4.523421 14 H 4.765716 5.778721 4.936484 4.612936 4.169562 15 C 7.307492 8.277279 7.354168 7.354168 6.456217 16 C 8.568101 9.496021 8.651652 8.651652 7.533875 17 C 9.737392 10.705603 9.760756 9.760756 8.819806 18 C 9.832111 10.859647 9.764800 9.764800 9.177589 19 C 8.767301 9.824737 8.647456 8.647456 8.327571 20 C 7.444086 8.486996 7.370253 7.370253 6.946468 21 H 6.669726 7.740293 6.538712 6.538712 6.420542 22 H 9.066556 10.147682 8.873327 8.873327 8.847978 23 H 10.841736 11.881536 10.744872 10.744872 10.238387 24 H 10.690546 11.631959 10.740624 10.740624 9.663664 25 H 8.739238 9.592464 8.899130 8.899130 7.491498 26 H 6.300958 7.129397 6.627514 6.391493 4.934607 27 H 6.300958 7.129397 6.391493 6.627514 5.235415 11 12 13 14 15 11 H 0.000000 12 O 2.624636 0.000000 13 H 4.169562 3.106224 0.000000 14 H 4.523421 3.106224 1.744699 0.000000 15 C 6.456217 4.351085 2.861778 2.861778 0.000000 16 C 7.533875 5.228720 4.183840 4.183840 1.400085 17 C 8.819806 6.584940 5.192942 5.192942 2.430244 18 C 9.177589 7.165842 5.222069 5.222069 2.814928 19 C 8.327571 6.561792 4.239716 4.239716 2.427711 20 C 6.946468 5.193867 2.916146 2.916146 1.394910 21 H 6.420542 5.003716 2.363932 2.363932 2.155133 22 H 8.847978 7.298894 4.716802 4.716802 3.403192 23 H 10.238387 8.249241 6.231754 6.231754 3.898366 24 H 9.663664 7.337362 6.190120 6.190120 3.407106 25 H 7.491498 5.043688 4.643582 4.643582 2.149332 26 H 5.235415 2.747886 3.067374 2.526163 2.138103 27 H 4.934607 2.747886 2.526163 3.067374 2.138103 16 17 18 19 20 16 C 0.000000 17 C 1.387794 0.000000 18 C 2.409959 1.393093 0.000000 19 C 2.768405 2.399525 1.387954 0.000000 20 C 2.394414 2.774361 2.414247 1.394384 0.000000 21 H 3.385430 3.856851 3.384170 2.136375 1.082753 22 H 3.852258 3.385265 2.146877 1.083894 2.146941 23 H 3.393258 2.154030 1.083439 2.149729 3.397788 24 H 2.143452 1.083854 2.151674 3.384535 3.858176 25 H 1.085266 2.141791 3.390099 3.853652 3.379281 26 H 2.763978 4.085826 4.782114 4.450526 3.274088 27 H 2.763978 4.085826 4.782114 4.450526 3.274088 21 22 23 24 25 21 H 0.000000 22 H 2.447786 0.000000 23 H 4.277090 2.479102 0.000000 24 H 4.940703 4.285334 2.484030 0.000000 25 H 4.287231 4.937516 4.285429 2.460424 0.000000 26 H 3.569394 5.356350 5.842566 4.810566 2.662886 27 H 3.569394 5.356350 5.842566 4.810566 2.662886 26 27 26 H 0.000000 27 H 1.735134 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.685378 -0.732493 0.000000 2 6 0 0.000000 0.629012 0.000000 3 6 0 -0.984705 1.778391 0.000000 4 8 0 -0.337238 2.962020 0.000000 5 6 0 -1.169780 4.147318 0.000000 6 6 0 -0.254419 5.351865 0.000000 7 1 0 -0.851537 6.266537 0.000000 8 1 0 0.383727 5.359797 0.885455 9 1 0 0.383727 5.359797 -0.885455 10 1 0 -1.812481 4.120363 -0.881555 11 1 0 -1.812481 4.120363 0.881555 12 8 0 -2.186583 1.676672 0.000000 13 1 0 0.648411 0.754480 0.872349 14 1 0 0.648411 0.754480 -0.872349 15 6 0 0.233439 -1.939325 -0.000000 16 6 0 -0.341776 -3.215791 -0.000000 17 6 0 0.442784 -4.360535 -0.000000 18 6 0 1.831974 -4.256328 -0.000000 19 6 0 2.418065 -2.998190 -0.000000 20 6 0 1.625546 -1.850923 -0.000000 21 1 0 2.112391 -0.883796 -0.000000 22 1 0 3.497671 -2.901878 -0.000000 23 1 0 2.447826 -5.147712 -0.000000 24 1 0 -0.029034 -5.336306 -0.000000 25 1 0 -1.423042 -3.308886 -0.000000 26 1 0 -1.348757 -0.792387 -0.867567 27 1 0 -1.348757 -0.792387 0.867567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7205182 0.2686986 0.2460211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 729.8146073229 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 2.82D-06 NBF= 301 134 NBsUse= 433 1.00D-06 EigRej= 9.97D-07 NBFU= 299 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/672880/Gau-27856.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000146 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") (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') (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) = -578.246982919 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0042 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 -0.000124600 -0.000000000 0.000007601 2 6 -0.000024074 0.000000000 -0.000043910 3 6 0.000064228 -0.000000000 0.000197446 4 8 -0.000050535 0.000000000 -0.000080878 5 6 0.000133261 0.000000000 0.000029766 6 6 -0.000026251 0.000000000 -0.000007350 7 1 0.000002770 0.000000000 -0.000005359 8 1 0.000003615 -0.000002383 0.000000913 9 1 0.000003615 0.000002383 0.000000913 10 1 -0.000027863 0.000018435 0.000002760 11 1 -0.000027863 -0.000018435 0.000002760 12 8 0.000024646 0.000000000 -0.000053415 13 1 -0.000018420 -0.000019422 0.000000038 14 1 -0.000018420 0.000019422 0.000000038 15 6 0.000049279 0.000000000 -0.000062743 16 6 -0.000090109 0.000000000 -0.000026219 17 6 0.000068719 -0.000000000 0.000027532 18 6 -0.000004985 -0.000000000 0.000060738 19 6 -0.000015308 0.000000000 -0.000040040 20 6 0.000014165 -0.000000000 0.000007795 21 1 0.000000414 0.000000000 -0.000008556 22 1 0.000005240 -0.000000000 0.000006502 23 1 0.000005298 0.000000000 -0.000015157 24 1 -0.000010117 -0.000000000 -0.000001451 25 1 0.000003872 -0.000000000 0.000008380 26 1 0.000029710 0.000012591 -0.000004052 27 1 0.000029710 -0.000012591 -0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197446 RMS 0.000039452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120188 RMS 0.000021597 Search for a local minimum. Step number 6 out of a maximum of 142 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= 1.16D-05 DEPred=-3.69D-06 R=-3.15D+00 Trust test=-3.15D+00 RLast= 8.28D-03 DXMaxT set to 3.96D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00269 Eigenvalues --- 0.00369 0.00369 0.01133 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.03524 0.03857 0.04465 0.05067 Eigenvalues --- 0.05124 0.05423 0.05445 0.05598 0.09185 Eigenvalues --- 0.09795 0.11025 0.12822 0.13169 0.13502 Eigenvalues --- 0.15819 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16032 0.16101 0.21599 0.21735 Eigenvalues --- 0.22002 0.22045 0.22445 0.23019 0.23699 Eigenvalues --- 0.25674 0.25925 0.27386 0.28392 0.28908 Eigenvalues --- 0.30228 0.30916 0.32313 0.34588 0.34801 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34899 0.35281 0.38085 0.38298 0.40734 Eigenvalues --- 0.41507 0.41845 0.42644 0.46508 0.82882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.13840487D-07. EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034556 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88048 0.00005 0.00000 0.00008 0.00008 2.88055 R2 2.86633 -0.00001 0.00000 -0.00014 -0.00014 2.86619 R3 2.06692 0.00001 0.00000 0.00006 0.00006 2.06698 R4 2.06692 0.00001 0.00000 0.00006 0.00006 2.06698 R5 2.86012 0.00012 0.00000 0.00046 0.00046 2.86058 R6 2.06765 -0.00001 0.00000 -0.00001 -0.00001 2.06764 R7 2.06765 -0.00001 0.00000 -0.00001 -0.00001 2.06764 R8 2.54951 -0.00006 0.00000 -0.00030 -0.00030 2.54922 R9 2.27934 0.00005 0.00000 0.00009 0.00009 2.27943 R10 2.73721 0.00007 0.00000 0.00024 0.00024 2.73745 R11 2.85894 -0.00001 0.00000 -0.00008 -0.00008 2.85886 R12 2.06225 -0.00003 0.00000 -0.00008 -0.00008 2.06217 R13 2.06225 -0.00003 0.00000 -0.00008 -0.00008 2.06217 R14 2.06420 0.00000 0.00000 0.00001 0.00001 2.06421 R15 2.06259 -0.00000 0.00000 -0.00001 -0.00001 2.06259 R16 2.06259 -0.00000 0.00000 -0.00001 -0.00001 2.06259 R17 2.64578 -0.00000 0.00000 0.00001 0.00001 2.64579 R18 2.63600 -0.00001 0.00000 -0.00002 -0.00002 2.63598 R19 2.62255 -0.00006 0.00000 -0.00016 -0.00016 2.62239 R20 2.05086 -0.00000 0.00000 -0.00001 -0.00001 2.05085 R21 2.63256 0.00001 0.00000 0.00004 0.00004 2.63260 R22 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R23 2.62285 -0.00004 0.00000 -0.00013 -0.00013 2.62272 R24 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R25 2.63500 -0.00000 0.00000 0.00001 0.00001 2.63501 R26 2.04826 0.00000 0.00000 -0.00000 -0.00000 2.04826 R27 2.04611 -0.00001 0.00000 -0.00002 -0.00002 2.04608 A1 2.02451 -0.00001 0.00000 0.00009 0.00009 2.02459 A2 1.89824 -0.00000 0.00000 -0.00005 -0.00005 1.89818 A3 1.89824 -0.00000 0.00000 -0.00005 -0.00005 1.89818 A4 1.90057 0.00002 0.00000 0.00023 0.00023 1.90080 A5 1.90057 0.00002 0.00000 0.00023 0.00023 1.90080 A6 1.83206 -0.00002 0.00000 -0.00049 -0.00049 1.83157 A7 1.96684 0.00004 0.00000 0.00027 0.00027 1.96711 A8 1.94861 -0.00001 0.00000 -0.00003 -0.00003 1.94858 A9 1.94861 -0.00001 0.00000 -0.00003 -0.00003 1.94858 A10 1.87389 -0.00000 0.00000 0.00004 0.00004 1.87394 A11 1.87389 -0.00000 0.00000 0.00004 0.00004 1.87394 A12 1.84556 -0.00001 0.00000 -0.00032 -0.00032 1.84524 A13 1.93265 0.00005 0.00000 0.00025 0.00025 1.93291 A14 2.19475 -0.00006 0.00000 -0.00027 -0.00027 2.19448 A15 2.15578 0.00000 0.00000 0.00002 0.00002 2.15580 A16 2.02871 -0.00001 0.00000 -0.00004 -0.00004 2.02867 A17 1.87944 -0.00000 0.00000 -0.00005 -0.00005 1.87939 A18 1.89472 -0.00001 0.00000 -0.00015 -0.00015 1.89457 A19 1.89472 -0.00001 0.00000 -0.00015 -0.00015 1.89457 A20 1.95627 0.00001 0.00000 0.00012 0.00012 1.95639 A21 1.95627 0.00001 0.00000 0.00012 0.00012 1.95639 A22 1.88083 0.00000 0.00000 0.00010 0.00010 1.88094 A23 1.91342 -0.00001 0.00000 -0.00009 -0.00009 1.91332 A24 1.93856 0.00000 0.00000 0.00006 0.00006 1.93863 A25 1.93856 0.00000 0.00000 0.00006 0.00006 1.93863 A26 1.88969 0.00000 0.00000 -0.00003 -0.00003 1.88966 A27 1.88969 0.00000 0.00000 -0.00003 -0.00003 1.88966 A28 1.89255 -0.00000 0.00000 0.00002 0.00002 1.89258 A29 2.06749 0.00009 0.00000 0.00043 0.00043 2.06792 A30 2.15810 -0.00008 0.00000 -0.00037 -0.00037 2.15774 A31 2.05759 -0.00001 0.00000 -0.00006 -0.00006 2.05753 A32 2.11738 -0.00000 0.00000 -0.00001 -0.00001 2.11737 A33 2.08006 -0.00001 0.00000 -0.00006 -0.00006 2.08000 A34 2.08574 0.00001 0.00000 0.00008 0.00008 2.08582 A35 2.09676 0.00001 0.00000 0.00007 0.00007 2.09682 A36 2.09037 0.00000 0.00000 0.00004 0.00004 2.09041 A37 2.09606 -0.00002 0.00000 -0.00010 -0.00010 2.09595 A38 2.08162 0.00000 0.00000 -0.00001 -0.00001 2.08161 A39 2.10051 -0.00002 0.00000 -0.00011 -0.00011 2.10040 A40 2.10106 0.00002 0.00000 0.00012 0.00012 2.10118 A41 2.10113 -0.00001 0.00000 -0.00006 -0.00006 2.10107 A42 2.09572 0.00001 0.00000 0.00010 0.00010 2.09582 A43 2.08634 -0.00000 0.00000 -0.00004 -0.00004 2.08630 A44 2.11190 0.00001 0.00000 0.00008 0.00008 2.11198 A45 2.10057 -0.00001 0.00000 -0.00005 -0.00005 2.10053 A46 2.07072 -0.00000 0.00000 -0.00004 -0.00004 2.07068 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03093 0.00001 0.00000 0.00022 0.00022 -1.03071 D3 1.03093 -0.00001 0.00000 -0.00022 -0.00022 1.03071 D4 0.99306 -0.00001 0.00000 -0.00032 -0.00032 0.99274 D5 3.10372 0.00000 0.00000 -0.00010 -0.00010 3.10362 D6 -1.11761 -0.00003 0.00000 -0.00054 -0.00054 -1.11815 D7 -0.99306 0.00001 0.00000 0.00032 0.00032 -0.99274 D8 1.11761 0.00003 0.00000 0.00054 0.00054 1.11815 D9 -3.10372 -0.00000 0.00000 0.00010 0.00010 -3.10362 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.99428 0.00000 0.00000 0.00017 0.00017 -0.99411 D13 2.14732 0.00000 0.00000 0.00017 0.00017 2.14749 D14 0.99428 -0.00000 0.00000 -0.00017 -0.00017 0.99411 D15 -2.14732 -0.00000 0.00000 -0.00017 -0.00017 -2.14749 D16 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.98879 -0.00001 0.00000 -0.00016 -0.00016 0.98863 D19 -2.15280 -0.00001 0.00000 -0.00016 -0.00016 -2.15297 D20 -0.98879 0.00001 0.00000 0.00016 0.00016 -0.98863 D21 2.15280 0.00001 0.00000 0.00016 0.00016 2.15297 D22 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D25 -1.02002 0.00000 0.00000 0.00002 0.00002 -1.02000 D26 1.02002 -0.00000 0.00000 -0.00002 -0.00002 1.02000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.05394 -0.00000 0.00000 -0.00006 -0.00006 -1.05400 D29 1.05394 0.00000 0.00000 0.00006 0.00006 1.05400 D30 1.05881 0.00001 0.00000 0.00015 0.00015 1.05896 D31 -3.13672 0.00001 0.00000 0.00009 0.00009 -3.13663 D32 -1.02884 0.00001 0.00000 0.00021 0.00021 -1.02863 D33 -1.05881 -0.00001 0.00000 -0.00015 -0.00015 -1.05896 D34 1.02884 -0.00001 0.00000 -0.00021 -0.00021 1.02863 D35 3.13672 -0.00001 0.00000 -0.00009 -0.00009 3.13663 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.569214D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5243 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5168 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5135 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3491 -DE/DX = -0.0001 ! ! R9 R(3,12) 1.2062 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.4485 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.5129 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0913 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0915 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3949 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3878 -DE/DX = -0.0001 ! ! R20 R(16,25) 1.0853 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3931 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0839 -DE/DX = 0.0 ! ! R23 R(18,19) 1.388 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3944 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0839 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,15) 115.9957 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.761 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.761 -DE/DX = 0.0 ! ! A4 A(15,1,26) 108.8947 -DE/DX = 0.0 ! ! A5 A(15,1,27) 108.8947 -DE/DX = 0.0 ! ! A6 A(26,1,27) 104.9693 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6918 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.6471 -DE/DX = 0.0 ! ! A9 A(1,2,14) 111.6471 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.3662 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.3662 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7427 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.733 -DE/DX = 0.0001 ! ! A14 A(2,3,12) 125.75 -DE/DX = -0.0001 ! ! A15 A(4,3,12) 123.517 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.2367 -DE/DX = 0.0 ! ! A17 A(4,5,6) 107.6842 -DE/DX = 0.0 ! ! A18 A(4,5,10) 108.5596 -DE/DX = 0.0 ! ! A19 A(4,5,11) 108.5596 -DE/DX = 0.0 ! ! A20 A(6,5,10) 112.0859 -DE/DX = 0.0 ! ! A21 A(6,5,11) 112.0859 -DE/DX = 0.0 ! ! A22 A(10,5,11) 107.7639 -DE/DX = 0.0 ! ! A23 A(5,6,7) 109.6306 -DE/DX = 0.0 ! ! A24 A(5,6,8) 111.0715 -DE/DX = 0.0 ! ! A25 A(5,6,9) 111.0715 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.2714 -DE/DX = 0.0 ! ! A27 A(7,6,9) 108.2714 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.4354 -DE/DX = 0.0 ! ! A29 A(1,15,16) 118.4585 -DE/DX = 0.0001 ! ! A30 A(1,15,20) 123.6502 -DE/DX = -0.0001 ! ! A31 A(16,15,20) 117.8913 -DE/DX = 0.0 ! ! A32 A(15,16,17) 121.3171 -DE/DX = 0.0 ! ! A33 A(15,16,25) 119.1787 -DE/DX = 0.0 ! ! A34 A(17,16,25) 119.5042 -DE/DX = 0.0 ! ! A35 A(16,17,18) 120.1352 -DE/DX = 0.0 ! ! A36 A(16,17,24) 119.7696 -DE/DX = 0.0 ! ! A37 A(18,17,24) 120.0952 -DE/DX = 0.0 ! ! A38 A(17,18,19) 119.2678 -DE/DX = 0.0 ! ! A39 A(17,18,23) 120.3505 -DE/DX = 0.0 ! ! A40 A(19,18,23) 120.3817 -DE/DX = 0.0 ! ! A41 A(18,19,20) 120.3858 -DE/DX = 0.0 ! ! A42 A(18,19,22) 120.0758 -DE/DX = 0.0 ! ! A43 A(20,19,22) 119.5384 -DE/DX = 0.0 ! ! A44 A(15,20,19) 121.0028 -DE/DX = 0.0 ! ! A45 A(15,20,21) 120.3539 -DE/DX = 0.0 ! ! A46 A(19,20,21) 118.6434 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -59.068 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 59.068 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 56.8979 -DE/DX = 0.0 ! ! D5 D(26,1,2,13) 177.8299 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) -64.0341 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -56.8979 -DE/DX = 0.0 ! ! D8 D(27,1,2,13) 64.0341 -DE/DX = 0.0 ! ! D9 D(27,1,2,14) -177.8299 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) 0.0 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -56.9679 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 123.0321 -DE/DX = 0.0 ! ! D14 D(27,1,15,16) 56.9679 -DE/DX = 0.0 ! ! D15 D(27,1,15,20) -123.0321 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 56.6534 -DE/DX = 0.0 ! ! D19 D(13,2,3,12) -123.3466 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -56.6534 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 123.3466 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -180.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,10) -58.4431 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 58.4431 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,8) -60.3864 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 60.3864 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 60.6654 -DE/DX = 0.0 ! ! D31 D(10,5,6,8) -179.7209 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -58.9482 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) -60.6654 -DE/DX = 0.0 ! ! D34 D(11,5,6,8) 58.9482 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) 179.7209 -DE/DX = 0.0 ! ! D36 D(1,15,16,17) 180.0 -DE/DX = 0.0 ! ! D37 D(1,15,16,25) 0.0 -DE/DX = 0.0 ! ! D38 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D39 D(20,15,16,25) 180.0 -DE/DX = 0.0 ! ! D40 D(1,15,20,19) 180.0 -DE/DX = 0.0 ! ! D41 D(1,15,20,21) 0.0 -DE/DX = 0.0 ! ! D42 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D45 D(15,16,17,24) 180.0 -DE/DX = 0.0 ! ! D46 D(25,16,17,18) 180.0 -DE/DX = 0.0 ! ! D47 D(25,16,17,24) 0.0 -DE/DX = 0.0 ! ! D48 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D49 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D50 D(24,17,18,19) 180.0 -DE/DX = 0.0 ! ! D51 D(24,17,18,23) 0.0 -DE/DX = 0.0 ! ! D52 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D54 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D56 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D58 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D59 D(22,19,20,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034408 -0.000000 0.096356 2 6 0 0.147865 -0.000000 1.609701 3 6 0 1.604019 -0.000000 2.022411 4 8 0 1.719469 -0.000000 3.366606 5 6 0 3.068737 -0.000000 3.893418 6 6 0 2.972594 -0.000000 5.403244 7 1 0 3.976031 -0.000000 5.834858 8 1 0 2.445386 0.885455 5.762889 9 1 0 2.445386 -0.885455 5.762889 10 1 0 3.589217 -0.881555 3.515407 11 1 0 3.589217 0.881555 3.515407 12 8 0 2.548951 -0.000000 1.272769 13 1 0 -0.322872 0.872349 2.072936 14 1 0 -0.322872 -0.872349 2.072936 15 6 0 -1.467461 0.000000 -0.400665 16 6 0 -1.694458 0.000000 -1.782226 17 6 0 -2.981320 0.000000 -2.301799 18 6 0 -4.080913 0.000000 -1.446460 19 6 0 -3.873115 -0.000000 -0.074150 20 6 0 -2.578226 -0.000000 0.443122 21 1 0 -2.448747 -0.000000 1.518105 22 1 0 -4.719180 -0.000000 0.603344 23 1 0 -5.087072 0.000000 -1.848309 24 1 0 -3.128099 0.000000 -3.375669 25 1 0 -0.845230 0.000000 -2.457958 26 1 0 0.485074 -0.867567 -0.320534 27 1 0 0.485074 0.867567 -0.320534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524283 0.000000 3 C 2.528662 1.513511 0.000000 4 O 3.710879 2.357256 1.349144 0.000000 5 C 4.903794 3.707676 2.376145 1.448467 0.000000 6 C 6.099601 4.729700 3.647332 2.391279 1.512885 7 H 7.001002 5.701474 4.490122 3.344299 2.142982 8 H 6.248440 4.828209 3.934857 2.655778 2.160444 9 H 6.248440 4.828209 3.934857 2.655778 2.160444 10 H 5.059417 4.031347 2.635751 2.072496 1.091297 11 H 5.059417 4.031347 2.635751 2.072496 1.091297 12 O 2.838607 2.424611 1.206175 2.252153 2.671700 13 H 2.179696 1.094154 2.115764 2.570162 3.946918 14 H 2.179696 1.094154 2.115764 2.570162 3.946918 15 C 1.516796 2.578923 3.912197 4.934455 6.246298 16 C 2.506957 3.859964 5.035396 6.177813 7.409518 17 C 3.799400 5.009155 6.302708 7.363983 8.659326 18 C 4.330644 5.217536 6.659693 7.537243 8.923665 19 C 3.842492 4.359315 5.864688 6.566262 7.995680 20 C 2.567345 2.965211 4.470495 5.197782 6.617608 21 H 2.801857 2.598227 4.084022 4.559713 6.007058 22 H 4.712126 4.969998 6.480479 7.006556 8.454363 23 H 5.413976 6.273946 7.730018 8.574634 9.974200 24 H 4.650364 5.965388 7.178594 8.304047 9.551985 25 H 2.679916 4.187134 5.106127 6.364215 7.460504 26 H 1.093769 2.142940 2.737536 3.983894 5.018504 27 H 1.093769 2.142940 2.737536 3.983894 5.018504 6 7 8 9 10 6 C 0.000000 7 H 1.092326 0.000000 8 H 1.091477 1.769770 0.000000 9 H 1.091477 1.769770 1.770910 0.000000 10 H 2.172854 2.511298 3.079261 2.521813 0.000000 11 H 2.172854 2.511298 2.521813 3.079261 1.763109 12 O 4.152144 4.780085 4.577765 4.577765 2.624636 13 H 4.765716 5.778721 4.612936 4.936484 4.523421 14 H 4.765716 5.778721 4.936484 4.612936 4.169562 15 C 7.307492 8.277279 7.354168 7.354168 6.456217 16 C 8.568101 9.496021 8.651652 8.651652 7.533875 17 C 9.737392 10.705603 9.760756 9.760756 8.819806 18 C 9.832111 10.859647 9.764800 9.764800 9.177589 19 C 8.767301 9.824737 8.647456 8.647456 8.327571 20 C 7.444086 8.486996 7.370253 7.370253 6.946468 21 H 6.669726 7.740293 6.538712 6.538712 6.420542 22 H 9.066556 10.147682 8.873327 8.873327 8.847978 23 H 10.841736 11.881536 10.744872 10.744872 10.238387 24 H 10.690546 11.631959 10.740624 10.740624 9.663664 25 H 8.739238 9.592464 8.899130 8.899130 7.491498 26 H 6.300958 7.129397 6.627514 6.391493 4.934607 27 H 6.300958 7.129397 6.391493 6.627514 5.235415 11 12 13 14 15 11 H 0.000000 12 O 2.624636 0.000000 13 H 4.169562 3.106224 0.000000 14 H 4.523421 3.106224 1.744699 0.000000 15 C 6.456217 4.351085 2.861778 2.861778 0.000000 16 C 7.533875 5.228720 4.183840 4.183840 1.400085 17 C 8.819806 6.584940 5.192942 5.192942 2.430244 18 C 9.177589 7.165842 5.222069 5.222069 2.814928 19 C 8.327571 6.561792 4.239716 4.239716 2.427711 20 C 6.946468 5.193867 2.916146 2.916146 1.394910 21 H 6.420542 5.003716 2.363932 2.363932 2.155133 22 H 8.847978 7.298894 4.716802 4.716802 3.403192 23 H 10.238387 8.249241 6.231754 6.231754 3.898366 24 H 9.663664 7.337362 6.190120 6.190120 3.407106 25 H 7.491498 5.043688 4.643582 4.643582 2.149332 26 H 5.235415 2.747886 3.067374 2.526163 2.138103 27 H 4.934607 2.747886 2.526163 3.067374 2.138103 16 17 18 19 20 16 C 0.000000 17 C 1.387794 0.000000 18 C 2.409959 1.393093 0.000000 19 C 2.768405 2.399525 1.387954 0.000000 20 C 2.394414 2.774361 2.414247 1.394384 0.000000 21 H 3.385430 3.856851 3.384170 2.136375 1.082753 22 H 3.852258 3.385265 2.146877 1.083894 2.146941 23 H 3.393258 2.154030 1.083439 2.149729 3.397788 24 H 2.143452 1.083854 2.151674 3.384535 3.858176 25 H 1.085266 2.141791 3.390099 3.853652 3.379281 26 H 2.763978 4.085826 4.782114 4.450526 3.274088 27 H 2.763978 4.085826 4.782114 4.450526 3.274088 21 22 23 24 25 21 H 0.000000 22 H 2.447786 0.000000 23 H 4.277090 2.479102 0.000000 24 H 4.940703 4.285334 2.484030 0.000000 25 H 4.287231 4.937516 4.285429 2.460424 0.000000 26 H 3.569394 5.356350 5.842566 4.810566 2.662886 27 H 3.569394 5.356350 5.842566 4.810566 2.662886 26 27 26 H 0.000000 27 H 1.735134 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.685378 -0.732493 0.000000 2 6 0 0.000000 0.629012 -0.000000 3 6 0 -0.984705 1.778391 -0.000000 4 8 0 -0.337238 2.962020 -0.000000 5 6 0 -1.169780 4.147318 -0.000000 6 6 0 -0.254419 5.351865 -0.000000 7 1 0 -0.851537 6.266537 -0.000000 8 1 0 0.383727 5.359797 0.885455 9 1 0 0.383727 5.359797 -0.885455 10 1 0 -1.812481 4.120363 -0.881555 11 1 0 -1.812481 4.120363 0.881555 12 8 0 -2.186583 1.676672 -0.000000 13 1 0 0.648411 0.754480 0.872349 14 1 0 0.648411 0.754480 -0.872349 15 6 0 0.233439 -1.939325 0.000000 16 6 0 -0.341776 -3.215791 0.000000 17 6 0 0.442784 -4.360535 0.000000 18 6 0 1.831974 -4.256328 0.000000 19 6 0 2.418065 -2.998190 0.000000 20 6 0 1.625546 -1.850923 0.000000 21 1 0 2.112391 -0.883796 0.000000 22 1 0 3.497671 -2.901878 0.000000 23 1 0 2.447826 -5.147712 0.000000 24 1 0 -0.029034 -5.336306 0.000000 25 1 0 -1.423042 -3.308886 0.000000 26 1 0 -1.348757 -0.792387 -0.867567 27 1 0 -1.348757 -0.792387 0.867567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7205182 0.2686986 0.2460211 ********************************************************************** 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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17068 -19.11489 -10.30352 -10.23245 -10.18977 Alpha occ. eigenvalues -- -10.18575 -10.17906 -10.17505 -10.17487 -10.17363 Alpha occ. eigenvalues -- -10.17354 -10.17261 -10.17218 -1.11125 -1.02559 Alpha occ. eigenvalues -- -0.86470 -0.81094 -0.78316 -0.75087 -0.74395 Alpha occ. eigenvalues -- -0.67763 -0.63589 -0.60915 -0.58736 -0.56757 Alpha occ. eigenvalues -- -0.52526 -0.50737 -0.50068 -0.47892 -0.47438 Alpha occ. eigenvalues -- -0.45853 -0.45490 -0.42540 -0.42339 -0.42234 Alpha occ. eigenvalues -- -0.40904 -0.39396 -0.38384 -0.38043 -0.36500 Alpha occ. eigenvalues -- -0.36175 -0.35376 -0.34464 -0.34271 -0.31207 Alpha occ. eigenvalues -- -0.28470 -0.25857 -0.24918 Alpha virt. eigenvalues -- -0.01953 -0.01287 -0.00122 0.00129 0.00714 Alpha virt. eigenvalues -- 0.01764 0.01947 0.03061 0.03202 0.03940 Alpha virt. eigenvalues -- 0.04242 0.04865 0.05299 0.06500 0.06885 Alpha virt. eigenvalues -- 0.07195 0.07247 0.07489 0.08641 0.08766 Alpha virt. eigenvalues -- 0.09332 0.10031 0.10868 0.11402 0.12254 Alpha virt. eigenvalues -- 0.12471 0.12710 0.13297 0.14077 0.14394 Alpha virt. eigenvalues -- 0.14853 0.15456 0.15688 0.16193 0.17060 Alpha virt. eigenvalues -- 0.17354 0.17432 0.17729 0.18339 0.18890 Alpha virt. eigenvalues -- 0.19290 0.19871 0.20019 0.20186 0.20311 Alpha virt. eigenvalues -- 0.20821 0.20825 0.21556 0.22018 0.22681 Alpha virt. eigenvalues -- 0.22795 0.23173 0.23937 0.24143 0.24402 Alpha virt. eigenvalues -- 0.24544 0.25754 0.26168 0.26547 0.26985 Alpha virt. eigenvalues -- 0.28290 0.28545 0.28705 0.29682 0.30605 Alpha virt. eigenvalues -- 0.30734 0.32205 0.32496 0.32791 0.33679 Alpha virt. eigenvalues -- 0.34497 0.34942 0.35795 0.36393 0.37844 Alpha virt. eigenvalues -- 0.39363 0.39369 0.40604 0.41394 0.43832 Alpha virt. eigenvalues -- 0.45194 0.45887 0.46784 0.47388 0.48946 Alpha virt. eigenvalues -- 0.49955 0.50176 0.51125 0.52279 0.52319 Alpha virt. eigenvalues -- 0.52454 0.53313 0.54198 0.54321 0.54465 Alpha virt. eigenvalues -- 0.54971 0.55026 0.57311 0.58001 0.59045 Alpha virt. eigenvalues -- 0.59620 0.59713 0.60320 0.61777 0.61857 Alpha virt. eigenvalues -- 0.62433 0.62972 0.63986 0.64062 0.64227 Alpha virt. eigenvalues -- 0.64859 0.65231 0.66140 0.66656 0.69005 Alpha virt. eigenvalues -- 0.69253 0.69483 0.70452 0.71129 0.71136 Alpha virt. eigenvalues -- 0.71839 0.72932 0.73230 0.75566 0.76809 Alpha virt. eigenvalues -- 0.76982 0.77388 0.78394 0.79633 0.80204 Alpha virt. eigenvalues -- 0.80739 0.81230 0.81848 0.82684 0.83556 Alpha virt. eigenvalues -- 0.84004 0.84928 0.85261 0.86389 0.88156 Alpha virt. eigenvalues -- 0.89868 0.90873 0.90904 0.92418 0.93024 Alpha virt. eigenvalues -- 0.94358 0.96821 0.99441 0.99518 1.02335 Alpha virt. eigenvalues -- 1.02631 1.03447 1.05056 1.08729 1.09455 Alpha virt. eigenvalues -- 1.09888 1.10922 1.11187 1.13757 1.14165 Alpha virt. eigenvalues -- 1.15299 1.16940 1.17158 1.19159 1.20792 Alpha virt. eigenvalues -- 1.21299 1.21710 1.22181 1.23002 1.23558 Alpha virt. eigenvalues -- 1.25848 1.27471 1.27709 1.30449 1.31528 Alpha virt. eigenvalues -- 1.32606 1.32640 1.33535 1.34486 1.35811 Alpha virt. eigenvalues -- 1.36001 1.36685 1.38792 1.40289 1.43374 Alpha virt. eigenvalues -- 1.44629 1.44855 1.46278 1.49338 1.50347 Alpha virt. eigenvalues -- 1.52368 1.54065 1.55028 1.55981 1.57343 Alpha virt. eigenvalues -- 1.58701 1.59243 1.61556 1.63460 1.66318 Alpha virt. eigenvalues -- 1.68090 1.68666 1.70538 1.71548 1.73526 Alpha virt. eigenvalues -- 1.74515 1.75253 1.76878 1.77102 1.78556 Alpha virt. eigenvalues -- 1.81235 1.84638 1.86717 1.89832 1.92625 Alpha virt. eigenvalues -- 1.93642 1.99645 2.01710 2.02117 2.05844 Alpha virt. eigenvalues -- 2.07093 2.12386 2.13263 2.13689 2.16750 Alpha virt. eigenvalues -- 2.17007 2.20969 2.21041 2.22524 2.23249 Alpha virt. eigenvalues -- 2.24003 2.28177 2.29642 2.31655 2.32905 Alpha virt. eigenvalues -- 2.33559 2.34837 2.37616 2.38087 2.40254 Alpha virt. eigenvalues -- 2.43537 2.45801 2.46789 2.47563 2.48501 Alpha virt. eigenvalues -- 2.52664 2.54859 2.58545 2.59777 2.64169 Alpha virt. eigenvalues -- 2.65844 2.66434 2.67116 2.68181 2.68506 Alpha virt. eigenvalues -- 2.71114 2.73154 2.74821 2.75322 2.76640 Alpha virt. eigenvalues -- 2.77692 2.80593 2.83057 2.84415 2.84419 Alpha virt. eigenvalues -- 2.85913 2.88276 2.88386 2.92557 2.93412 Alpha virt. eigenvalues -- 2.95902 2.97769 2.98379 3.01794 3.06522 Alpha virt. eigenvalues -- 3.08566 3.11705 3.11711 3.15633 3.15720 Alpha virt. eigenvalues -- 3.18733 3.18842 3.19879 3.23530 3.25275 Alpha virt. eigenvalues -- 3.26529 3.28327 3.29150 3.29217 3.30640 Alpha virt. eigenvalues -- 3.30929 3.32310 3.32723 3.35154 3.35643 Alpha virt. eigenvalues -- 3.36099 3.38614 3.38830 3.41967 3.42717 Alpha virt. eigenvalues -- 3.44229 3.44791 3.48398 3.49140 3.49709 Alpha virt. eigenvalues -- 3.50263 3.51951 3.53071 3.54249 3.55960 Alpha virt. eigenvalues -- 3.56489 3.57237 3.57932 3.58334 3.60030 Alpha virt. eigenvalues -- 3.60486 3.61172 3.63634 3.65774 3.67606 Alpha virt. eigenvalues -- 3.68048 3.69585 3.72428 3.72617 3.74908 Alpha virt. eigenvalues -- 3.76411 3.76962 3.80081 3.80243 3.83566 Alpha virt. eigenvalues -- 3.86178 3.89297 3.92238 3.93918 3.95425 Alpha virt. eigenvalues -- 3.96800 3.98720 4.04381 4.08394 4.11719 Alpha virt. eigenvalues -- 4.14809 4.19818 4.21089 4.21239 4.22434 Alpha virt. eigenvalues -- 4.23386 4.24050 4.37811 4.49895 4.53575 Alpha virt. eigenvalues -- 4.54824 4.63079 4.68132 4.83853 4.92191 Alpha virt. eigenvalues -- 5.01503 5.08369 5.30430 5.32873 5.42489 Alpha virt. eigenvalues -- 5.78452 6.10532 6.78384 6.90410 6.94720 Alpha virt. eigenvalues -- 7.00897 7.03832 7.12817 7.22717 7.26486 Alpha virt. eigenvalues -- 7.45232 7.50802 23.65909 23.90947 23.93206 Alpha virt. eigenvalues -- 23.99156 24.00739 24.02224 24.07890 24.10207 Alpha virt. eigenvalues -- 24.11456 24.17679 24.25126 50.00434 50.01594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.177059 0.033600 -0.227207 0.020007 -0.063633 0.009548 2 C 0.033600 7.649547 -1.308697 0.053888 -0.180878 -0.046027 3 C -0.227207 -1.308697 6.876210 0.038975 -0.045453 0.116583 4 O 0.020007 0.053888 0.038975 8.376419 0.118196 -0.072335 5 C -0.063633 -0.180878 -0.045453 0.118196 5.212004 0.078227 6 C 0.009548 -0.046027 0.116583 -0.072335 0.078227 5.220456 7 H -0.000036 0.001785 0.005103 0.011491 -0.054240 0.414073 8 H -0.000926 0.000841 -0.007244 -0.000794 -0.029623 0.416968 9 H -0.000926 0.000841 -0.007244 -0.000794 -0.029623 0.416968 10 H -0.005837 0.007924 -0.016742 -0.037630 0.442424 -0.036721 11 H -0.005837 0.007924 -0.016742 -0.037630 0.442424 -0.036721 12 O -0.036698 0.142199 0.251066 -0.063395 -0.078251 0.005365 13 H -0.052769 0.433999 -0.028409 0.002548 0.001579 -0.000718 14 H -0.052769 0.433999 -0.028409 0.002548 0.001579 -0.000718 15 C 0.046784 -0.578779 0.067317 -0.001728 0.006989 -0.004464 16 C -0.708319 -0.221872 -0.189745 0.000547 0.000019 -0.001862 17 C -0.166570 -0.192423 0.024725 -0.000073 0.000314 -0.000103 18 C -0.074940 0.013677 -0.015984 0.000251 0.000103 -0.000006 19 C -0.262030 -0.132205 0.190745 -0.000471 0.004418 0.000127 20 C 0.741304 0.393030 -0.163677 0.015605 -0.003094 0.002676 21 H -0.003582 -0.007754 -0.004891 -0.000168 -0.000084 -0.000031 22 H 0.001745 0.001661 -0.000336 0.000001 -0.000000 -0.000001 23 H -0.000586 -0.000342 -0.000070 0.000000 -0.000000 -0.000000 24 H 0.003548 0.000405 -0.000043 0.000000 -0.000000 -0.000000 25 H 0.000888 0.005846 -0.002061 -0.000002 -0.000011 0.000000 26 H 0.439518 -0.087737 0.034960 0.000026 0.001094 -0.000188 27 H 0.439518 -0.087737 0.034960 0.000026 0.001094 -0.000188 7 8 9 10 11 12 1 C -0.000036 -0.000926 -0.000926 -0.005837 -0.005837 -0.036698 2 C 0.001785 0.000841 0.000841 0.007924 0.007924 0.142199 3 C 0.005103 -0.007244 -0.007244 -0.016742 -0.016742 0.251066 4 O 0.011491 -0.000794 -0.000794 -0.037630 -0.037630 -0.063395 5 C -0.054240 -0.029623 -0.029623 0.442424 0.442424 -0.078251 6 C 0.414073 0.416968 0.416968 -0.036721 -0.036721 0.005365 7 H 0.554156 -0.027203 -0.027203 -0.003290 -0.003290 0.000447 8 H -0.027203 0.557633 -0.032157 0.006852 -0.007465 -0.000180 9 H -0.027203 -0.032157 0.557633 -0.007465 0.006852 -0.000180 10 H -0.003290 0.006852 -0.007465 0.565258 -0.042761 -0.000435 11 H -0.003290 -0.007465 0.006852 -0.042761 0.565258 -0.000435 12 O 0.000447 -0.000180 -0.000180 -0.000435 -0.000435 8.172797 13 H 0.000001 -0.000034 0.000011 -0.000045 0.000157 -0.002771 14 H 0.000001 0.000011 -0.000034 0.000157 -0.000045 -0.002771 15 C 0.000020 -0.000074 -0.000074 -0.000651 -0.000651 0.027346 16 C 0.000000 -0.000010 -0.000010 -0.000237 -0.000237 0.030422 17 C -0.000000 -0.000001 -0.000001 -0.000010 -0.000010 0.000821 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000654 19 C -0.000002 -0.000002 -0.000002 -0.000013 -0.000013 0.000777 20 C -0.000016 0.000027 0.000027 0.000157 0.000157 -0.000490 21 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000009 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000042 26 H -0.000000 -0.000000 0.000000 -0.000015 0.000011 0.001032 27 H -0.000000 0.000000 -0.000000 0.000011 -0.000015 0.001032 13 14 15 16 17 18 1 C -0.052769 -0.052769 0.046784 -0.708319 -0.166570 -0.074940 2 C 0.433999 0.433999 -0.578779 -0.221872 -0.192423 0.013677 3 C -0.028409 -0.028409 0.067317 -0.189745 0.024725 -0.015984 4 O 0.002548 0.002548 -0.001728 0.000547 -0.000073 0.000251 5 C 0.001579 0.001579 0.006989 0.000019 0.000314 0.000103 6 C -0.000718 -0.000718 -0.004464 -0.001862 -0.000103 -0.000006 7 H 0.000001 0.000001 0.000020 0.000000 -0.000000 -0.000000 8 H -0.000034 0.000011 -0.000074 -0.000010 -0.000001 0.000000 9 H 0.000011 -0.000034 -0.000074 -0.000010 -0.000001 0.000000 10 H -0.000045 0.000157 -0.000651 -0.000237 -0.000010 -0.000000 11 H 0.000157 -0.000045 -0.000651 -0.000237 -0.000010 -0.000000 12 O -0.002771 -0.002771 0.027346 0.030422 0.000821 0.000654 13 H 0.559957 -0.041129 -0.021854 -0.000740 -0.000001 0.000203 14 H -0.041129 0.559957 -0.021854 -0.000740 -0.000001 0.000203 15 C -0.021854 -0.021854 5.681780 0.803546 -0.051744 -0.378570 16 C -0.000740 -0.000740 0.803546 6.016438 0.547005 0.021181 17 C -0.000001 -0.000001 -0.051744 0.547005 5.526588 0.474710 18 C 0.000203 0.000203 -0.378570 0.021181 0.474710 5.145882 19 C -0.002025 -0.002025 0.180442 -0.082166 0.194841 0.500964 20 C 0.014031 0.014031 -0.460389 -0.764171 -0.517812 0.079520 21 H -0.000477 -0.000477 -0.079546 0.003748 0.001550 0.021962 22 H 0.000024 0.000024 0.023180 0.003648 0.012139 -0.058120 23 H 0.000000 0.000000 0.002823 0.018461 -0.064481 0.421067 24 H -0.000000 -0.000000 0.010548 -0.023675 0.390795 -0.059829 25 H 0.000041 0.000041 -0.041959 0.403845 -0.079810 0.019588 26 H 0.008794 -0.008139 -0.037642 -0.042963 0.005340 -0.001504 27 H -0.008139 0.008794 -0.037642 -0.042963 0.005340 -0.001504 19 20 21 22 23 24 1 C -0.262030 0.741304 -0.003582 0.001745 -0.000586 0.003548 2 C -0.132205 0.393030 -0.007754 0.001661 -0.000342 0.000405 3 C 0.190745 -0.163677 -0.004891 -0.000336 -0.000070 -0.000043 4 O -0.000471 0.015605 -0.000168 0.000001 0.000000 0.000000 5 C 0.004418 -0.003094 -0.000084 -0.000000 -0.000000 -0.000000 6 C 0.000127 0.002676 -0.000031 -0.000001 -0.000000 -0.000000 7 H -0.000002 -0.000016 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000013 0.000157 -0.000000 0.000000 0.000000 0.000000 11 H -0.000013 0.000157 -0.000000 0.000000 0.000000 0.000000 12 O 0.000777 -0.000490 0.000009 0.000001 0.000000 0.000001 13 H -0.002025 0.014031 -0.000477 0.000024 0.000000 -0.000000 14 H -0.002025 0.014031 -0.000477 0.000024 0.000000 -0.000000 15 C 0.180442 -0.460389 -0.079546 0.023180 0.002823 0.010548 16 C -0.082166 -0.764171 0.003748 0.003648 0.018461 -0.023675 17 C 0.194841 -0.517812 0.001550 0.012139 -0.064481 0.390795 18 C 0.500964 0.079520 0.021962 -0.058120 0.421067 -0.059829 19 C 5.569209 -0.240872 -0.033243 0.379621 -0.044921 0.013862 20 C -0.240872 7.359623 0.428041 -0.028760 0.003800 -0.000957 21 H -0.033243 0.428041 0.595725 -0.006444 -0.000446 0.000111 22 H 0.379621 -0.028760 -0.006444 0.596689 -0.005912 -0.000432 23 H -0.044921 0.003800 -0.000446 -0.005912 0.594960 -0.005738 24 H 0.013862 -0.000957 0.000111 -0.000432 -0.005738 0.595588 25 H -0.002468 0.025937 -0.000465 0.000106 -0.000411 -0.006779 26 H 0.000502 0.007621 -0.000085 0.000018 -0.000000 -0.000018 27 H 0.000502 0.007621 -0.000085 0.000018 -0.000000 -0.000018 25 26 27 1 C 0.000888 0.439518 0.439518 2 C 0.005846 -0.087737 -0.087737 3 C -0.002061 0.034960 0.034960 4 O -0.000002 0.000026 0.000026 5 C -0.000011 0.001094 0.001094 6 C 0.000000 -0.000188 -0.000188 7 H -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000015 0.000011 11 H 0.000000 0.000011 -0.000015 12 O -0.000042 0.001032 0.001032 13 H 0.000041 0.008794 -0.008139 14 H 0.000041 -0.008139 0.008794 15 C -0.041959 -0.037642 -0.037642 16 C 0.403845 -0.042963 -0.042963 17 C -0.079810 0.005340 0.005340 18 C 0.019588 -0.001504 -0.001504 19 C -0.002468 0.000502 0.000502 20 C 0.025937 0.007621 0.007621 21 H -0.000465 -0.000085 -0.000085 22 H 0.000106 0.000018 0.000018 23 H -0.000411 -0.000000 -0.000000 24 H -0.006779 -0.000018 -0.000018 25 H 0.589288 0.002169 0.002169 26 H 0.002169 0.575036 -0.042891 27 H 0.002169 -0.042891 0.575036 Mulliken charges: 1 1 C -0.250854 2 C -0.336711 3 C 0.422308 4 O -0.425508 5 C 0.174425 6 C -0.480910 7 H 0.128204 8 H 0.123380 9 H 0.123380 10 H 0.129068 11 H 0.129068 12 O -0.448323 13 H 0.137765 14 H 0.137765 15 C 0.866845 16 C 0.230849 17 C -0.111125 18 C -0.109509 19 C -0.233554 20 C -0.912969 21 H 0.086634 22 H 0.081134 23 H 0.081796 24 H 0.082634 25 H 0.084090 26 H 0.145059 27 H 0.145059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039264 2 C -0.061181 3 C 0.422308 4 O -0.425508 5 C 0.432562 6 C -0.105946 12 O -0.448323 15 C 0.866845 16 C 0.314940 17 C -0.028490 18 C -0.027713 19 C -0.152419 20 C -0.826336 Electronic spatial extent (au): = 4293.4576 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3553 Y= 1.2167 Z= -0.0000 Tot= 1.8213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6704 YY= -65.2157 ZZ= -80.2871 XY= 0.3800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9460 YY= 10.5087 ZZ= -4.5627 XY= 0.3800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1222 YYY= 61.3048 ZZZ= 0.0000 XYY= -17.7123 XXY= -7.8785 XXZ= 0.0000 XZZ= -9.9425 YZZ= 25.6307 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.8656 YYYY= -4374.1566 ZZZZ= -116.1106 XXXY= 561.3314 XXXZ= -0.0000 YYYX= 445.7522 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -916.6510 XXZZ= -174.0165 YYZZ= -878.4151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 202.4561 N-N= 7.298146073229D+02 E-N=-2.806722251174D+03 KE= 5.758313417818D+02 Symmetry A' KE= 5.529340532494D+02 Symmetry A" KE= 2.289728853245D+01 B after Tr= -0.021420 0.000000 -0.002951 Rot= 0.999998 -0.000000 0.001750 -0.000000 Ang= 0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 O,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,17,A23,18,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.52428282 B2=1.51351104 B3=1.34914427 B4=1.44846685 B5=1.51288451 B6=1.09232632 B7=1.09147711 B8=1.09147711 B9=1.09129737 B10=1.09129737 B11=1.20617504 B12=1.09415394 B13=1.09415394 B14=1.51679589 B15=1.40008547 B16=1.38779374 B17=1.39309327 B18=1.38795378 B19=1.3949104 B20=1.08275255 B21=1.08389362 B22=1.08343876 B23=1.08385431 B24=1.0852663 B25=1.09376907 B26=1.09376907 A1=112.69183231 A2=110.7329638 A3=116.23672303 A4=107.68418627 A5=109.63062252 A6=111.07147187 A7=111.07147187 A8=112.08589154 A9=112.08589154 A10=125.7499875 A11=111.64707518 A12=111.64707518 A13=115.99569247 A14=118.45848941 A15=121.31711523 A16=120.13522877 A17=119.26782915 A18=117.89130174 A19=120.35386396 A20=119.53841237 A21=120.35051891 A22=120.09518609 A23=119.50415685 A24=108.76100445 A25=108.76100445 D1=180. D2=180. D3=180. D4=180. D5=-60.38637276 D6=60.38637276 D7=60.66544031 D8=-60.66544031 D9=0. D10=120.93200255 D11=-120.93200255 D12=180. D13=180. D14=180. D15=0. D16=0. D17=0. D18=180. D19=180. D20=180. D21=180. D22=180. D23=56.89786096 D24=-56.89786096 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C11H14O2\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C11H14O2 C11H12O2 UW Bootcamp hydrocinnamic acid\\0,1\C,-0.0344078573,-0.00000 00007,0.0963555993\C,0.1478645419,-0.0000000124,1.609701196\C,1.604019 2097,-0.000000013,2.0224108335\O,1.7194688077,-0.0000000236,3.36660636 94\C,3.0687374075,-0.0000000253,3.8934179558\C,2.9725938575,-0.0000000 375,5.4032444231\H,3.9760313591,-0.0000000391,5.8348576461\H,2.4453859 481,0.8854547349,5.7628886269\H,2.4453859514,-0.8854548176,5.762888612 8\H,3.5892168439,-0.8815546683,3.5154066795\H,3.5892168406,0.881554625 7,3.5154066936\O,2.5489507046,-0.0000000053,1.2727691238\H,-0.32287221 88,0.8723492719,2.0729359913\H,-0.3228722156,-0.872349306,2.0729359774 \C,-1.4674608133,0.0000000006,-0.4006645308\C,-1.6944581006,0.00000001 12,-1.7822258092\C,-2.9813204639,0.000000013,-2.3017994184\C,-4.080912 7248,0.0000000041,-1.4464598884\C,-3.8731145999,-0.0000000064,-0.07414 95616\C,-2.5782260664,-0.0000000082,0.4431219133\H,-2.4487470648,-0.00 00000165,1.5181048324\H,-4.719180498,-0.0000000134,0.6033442594\H,-5.0 870722662,0.0000000055,-1.8483087589\H,-3.1280992529,0.0000000213,-3.3 756691304\H,-0.8452299564,0.0000000182,-2.4579583823\H,0.4850740643,-0 .8675667483,-0.3205343849\H,0.4850740611,0.8675667555,-0.320534371\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-578.2469829\RMSD=4.333e-09\RMSF= 3.945e-05\Dipole=-0.1793794,0.,0.6937408\Quadrupole=-0.9369369,-3.3922 446,4.3291815,0.,5.5283207,0.\PG=CS [SG(C11H6O2),X(H8)]\\@ The archive entry for this job was punched. HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 2 hours 21 minutes 57.1 seconds. Elapsed time: 0 days 0 hours 11 minutes 51.8 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:19:51 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-13362/672880/Gau-27856.chk" ------------------------------------------------ C11H14O2 C11H12O2 UW Bootcamp hydrocinnamic acid ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0344078573,-0.0000000007,0.0963555993 C,0,0.1478645419,-0.0000000124,1.609701196 C,0,1.6040192097,-0.000000013,2.0224108335 O,0,1.7194688077,-0.0000000236,3.3666063694 C,0,3.0687374075,-0.0000000253,3.8934179558 C,0,2.9725938575,-0.0000000375,5.4032444231 H,0,3.9760313591,-0.0000000391,5.8348576461 H,0,2.4453859481,0.8854547349,5.7628886269 H,0,2.4453859514,-0.8854548176,5.7628886128 H,0,3.5892168439,-0.8815546683,3.5154066795 H,0,3.5892168406,0.8815546257,3.5154066936 O,0,2.5489507046,-0.0000000053,1.2727691238 H,0,-0.3228722188,0.8723492719,2.0729359913 H,0,-0.3228722156,-0.872349306,2.0729359774 C,0,-1.4674608133,0.0000000006,-0.4006645308 C,0,-1.6944581006,0.0000000112,-1.7822258092 C,0,-2.9813204639,0.000000013,-2.3017994184 C,0,-4.0809127248,0.0000000041,-1.4464598884 C,0,-3.8731145999,-0.0000000064,-0.0741495616 C,0,-2.5782260664,-0.0000000082,0.4431219133 H,0,-2.4487470648,-0.0000000165,1.5181048324 H,0,-4.719180498,-0.0000000134,0.6033442594 H,0,-5.0870722662,0.0000000055,-1.8483087589 H,0,-3.1280992529,0.0000000213,-3.3756691304 H,0,-0.8452299564,0.0000000182,-2.4579583823 H,0,0.4850740643,-0.8675667483,-0.3205343849 H,0,0.4850740611,0.8675667555,-0.320534371 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5243 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5168 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5135 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0942 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3491 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.2062 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4485 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5129 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4001 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3949 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3878 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3931 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.0839 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.388 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3944 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0839 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 115.9957 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.761 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 108.761 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 108.8947 calculate D2E/DX2 analytically ! ! A5 A(15,1,27) 108.8947 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 104.9693 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6918 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 111.6471 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 111.6471 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 107.3662 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.3662 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 105.7427 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.733 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 125.75 calculate D2E/DX2 analytically ! ! A15 A(4,3,12) 123.517 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 116.2367 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 107.6842 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 108.5596 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 108.5596 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 112.0859 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 112.0859 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 107.7639 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 109.6306 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 111.0715 calculate D2E/DX2 analytically ! ! A25 A(5,6,9) 111.0715 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 108.2714 calculate D2E/DX2 analytically ! ! A27 A(7,6,9) 108.2714 calculate D2E/DX2 analytically ! ! A28 A(8,6,9) 108.4354 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 118.4585 calculate D2E/DX2 analytically ! ! A30 A(1,15,20) 123.6502 calculate D2E/DX2 analytically ! ! A31 A(16,15,20) 117.8913 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 121.3171 calculate D2E/DX2 analytically ! ! A33 A(15,16,25) 119.1787 calculate D2E/DX2 analytically ! ! A34 A(17,16,25) 119.5042 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 120.1352 calculate D2E/DX2 analytically ! ! A36 A(16,17,24) 119.7696 calculate D2E/DX2 analytically ! ! A37 A(18,17,24) 120.0952 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 119.2678 calculate D2E/DX2 analytically ! ! A39 A(17,18,23) 120.3505 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 120.3817 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 120.3858 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 120.0758 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 119.5384 calculate D2E/DX2 analytically ! ! A44 A(15,20,19) 121.0028 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 120.3539 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 118.6434 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -59.068 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 59.068 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 56.8979 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,13) 177.8299 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,14) -64.0341 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -56.8979 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,13) 64.0341 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,14) -177.8299 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,20) 0.0 calculate D2E/DX2 analytically ! ! D12 D(26,1,15,16) -56.9679 calculate D2E/DX2 analytically ! ! D13 D(26,1,15,20) 123.0321 calculate D2E/DX2 analytically ! ! D14 D(27,1,15,16) 56.9679 calculate D2E/DX2 analytically ! ! D15 D(27,1,15,20) -123.0321 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) 56.6534 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,12) -123.3466 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) -56.6534 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,12) 123.3466 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,10) -58.4431 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 58.4431 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -180.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,8) -60.3864 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,9) 60.3864 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,7) 60.6654 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,8) -179.7209 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) -58.9482 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,7) -60.6654 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,8) 58.9482 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) 179.7209 calculate D2E/DX2 analytically ! ! D36 D(1,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,25) 0.0 calculate D2E/DX2 analytically ! ! D38 D(20,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,25) 180.0 calculate D2E/DX2 analytically ! ! D40 D(1,15,20,19) 180.0 calculate D2E/DX2 analytically ! ! D41 D(1,15,20,21) 0.0 calculate D2E/DX2 analytically ! ! D42 D(16,15,20,19) 0.0 calculate D2E/DX2 analytically ! ! D43 D(16,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,24) 180.0 calculate D2E/DX2 analytically ! ! D46 D(25,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D47 D(25,16,17,24) 0.0 calculate D2E/DX2 analytically ! ! D48 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,23) 180.0 calculate D2E/DX2 analytically ! ! D50 D(24,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D51 D(24,17,18,23) 0.0 calculate D2E/DX2 analytically ! ! D52 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,22) 180.0 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 0.0 calculate D2E/DX2 analytically ! ! D56 D(18,19,20,15) 0.0 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D58 D(22,19,20,15) 180.0 calculate D2E/DX2 analytically ! ! D59 D(22,19,20,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034408 -0.000000 0.096356 2 6 0 0.147865 -0.000000 1.609701 3 6 0 1.604019 -0.000000 2.022411 4 8 0 1.719469 -0.000000 3.366606 5 6 0 3.068737 -0.000000 3.893418 6 6 0 2.972594 -0.000000 5.403244 7 1 0 3.976031 -0.000000 5.834858 8 1 0 2.445386 0.885455 5.762889 9 1 0 2.445386 -0.885455 5.762889 10 1 0 3.589217 -0.881555 3.515407 11 1 0 3.589217 0.881555 3.515407 12 8 0 2.548951 -0.000000 1.272769 13 1 0 -0.322872 0.872349 2.072936 14 1 0 -0.322872 -0.872349 2.072936 15 6 0 -1.467461 0.000000 -0.400665 16 6 0 -1.694458 0.000000 -1.782226 17 6 0 -2.981320 0.000000 -2.301799 18 6 0 -4.080913 0.000000 -1.446460 19 6 0 -3.873115 -0.000000 -0.074150 20 6 0 -2.578226 -0.000000 0.443122 21 1 0 -2.448747 -0.000000 1.518105 22 1 0 -4.719180 -0.000000 0.603344 23 1 0 -5.087072 0.000000 -1.848309 24 1 0 -3.128099 0.000000 -3.375669 25 1 0 -0.845230 0.000000 -2.457958 26 1 0 0.485074 -0.867567 -0.320534 27 1 0 0.485074 0.867567 -0.320534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524283 0.000000 3 C 2.528662 1.513511 0.000000 4 O 3.710879 2.357256 1.349144 0.000000 5 C 4.903794 3.707676 2.376145 1.448467 0.000000 6 C 6.099601 4.729700 3.647332 2.391279 1.512885 7 H 7.001002 5.701474 4.490122 3.344299 2.142982 8 H 6.248440 4.828209 3.934857 2.655778 2.160444 9 H 6.248440 4.828209 3.934857 2.655778 2.160444 10 H 5.059417 4.031347 2.635751 2.072496 1.091297 11 H 5.059417 4.031347 2.635751 2.072496 1.091297 12 O 2.838607 2.424611 1.206175 2.252153 2.671700 13 H 2.179696 1.094154 2.115764 2.570162 3.946918 14 H 2.179696 1.094154 2.115764 2.570162 3.946918 15 C 1.516796 2.578923 3.912197 4.934455 6.246298 16 C 2.506957 3.859964 5.035396 6.177813 7.409518 17 C 3.799400 5.009155 6.302708 7.363983 8.659326 18 C 4.330644 5.217536 6.659693 7.537243 8.923665 19 C 3.842492 4.359315 5.864688 6.566262 7.995680 20 C 2.567345 2.965211 4.470495 5.197782 6.617608 21 H 2.801857 2.598227 4.084022 4.559713 6.007058 22 H 4.712126 4.969998 6.480479 7.006556 8.454363 23 H 5.413976 6.273946 7.730018 8.574634 9.974200 24 H 4.650364 5.965388 7.178594 8.304047 9.551985 25 H 2.679916 4.187134 5.106127 6.364215 7.460504 26 H 1.093769 2.142940 2.737536 3.983894 5.018504 27 H 1.093769 2.142940 2.737536 3.983894 5.018504 6 7 8 9 10 6 C 0.000000 7 H 1.092326 0.000000 8 H 1.091477 1.769770 0.000000 9 H 1.091477 1.769770 1.770910 0.000000 10 H 2.172854 2.511298 3.079261 2.521813 0.000000 11 H 2.172854 2.511298 2.521813 3.079261 1.763109 12 O 4.152144 4.780085 4.577765 4.577765 2.624636 13 H 4.765716 5.778721 4.612936 4.936484 4.523421 14 H 4.765716 5.778721 4.936484 4.612936 4.169562 15 C 7.307492 8.277279 7.354168 7.354168 6.456217 16 C 8.568101 9.496021 8.651652 8.651652 7.533875 17 C 9.737392 10.705603 9.760756 9.760756 8.819806 18 C 9.832111 10.859647 9.764800 9.764800 9.177589 19 C 8.767301 9.824737 8.647456 8.647456 8.327571 20 C 7.444086 8.486996 7.370253 7.370253 6.946468 21 H 6.669726 7.740293 6.538712 6.538712 6.420542 22 H 9.066556 10.147682 8.873327 8.873327 8.847978 23 H 10.841736 11.881536 10.744872 10.744872 10.238387 24 H 10.690546 11.631959 10.740624 10.740624 9.663664 25 H 8.739238 9.592464 8.899130 8.899130 7.491498 26 H 6.300958 7.129397 6.627514 6.391493 4.934607 27 H 6.300958 7.129397 6.391493 6.627514 5.235415 11 12 13 14 15 11 H 0.000000 12 O 2.624636 0.000000 13 H 4.169562 3.106224 0.000000 14 H 4.523421 3.106224 1.744699 0.000000 15 C 6.456217 4.351085 2.861778 2.861778 0.000000 16 C 7.533875 5.228720 4.183840 4.183840 1.400085 17 C 8.819806 6.584940 5.192942 5.192942 2.430244 18 C 9.177589 7.165842 5.222069 5.222069 2.814928 19 C 8.327571 6.561792 4.239716 4.239716 2.427711 20 C 6.946468 5.193867 2.916146 2.916146 1.394910 21 H 6.420542 5.003716 2.363932 2.363932 2.155133 22 H 8.847978 7.298894 4.716802 4.716802 3.403192 23 H 10.238387 8.249241 6.231754 6.231754 3.898366 24 H 9.663664 7.337362 6.190120 6.190120 3.407106 25 H 7.491498 5.043688 4.643582 4.643582 2.149332 26 H 5.235415 2.747886 3.067374 2.526163 2.138103 27 H 4.934607 2.747886 2.526163 3.067374 2.138103 16 17 18 19 20 16 C 0.000000 17 C 1.387794 0.000000 18 C 2.409959 1.393093 0.000000 19 C 2.768405 2.399525 1.387954 0.000000 20 C 2.394414 2.774361 2.414247 1.394384 0.000000 21 H 3.385430 3.856851 3.384170 2.136375 1.082753 22 H 3.852258 3.385265 2.146877 1.083894 2.146941 23 H 3.393258 2.154030 1.083439 2.149729 3.397788 24 H 2.143452 1.083854 2.151674 3.384535 3.858176 25 H 1.085266 2.141791 3.390099 3.853652 3.379281 26 H 2.763978 4.085826 4.782114 4.450526 3.274088 27 H 2.763978 4.085826 4.782114 4.450526 3.274088 21 22 23 24 25 21 H 0.000000 22 H 2.447786 0.000000 23 H 4.277090 2.479102 0.000000 24 H 4.940703 4.285334 2.484030 0.000000 25 H 4.287231 4.937516 4.285429 2.460424 0.000000 26 H 3.569394 5.356350 5.842566 4.810566 2.662886 27 H 3.569394 5.356350 5.842566 4.810566 2.662886 26 27 26 H 0.000000 27 H 1.735134 0.000000 Stoichiometry C11H14O2 Framework group CS[SG(C11H6O2),X(H8)] Deg. of freedom 47 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 -0.685378 -0.732493 0.000000 2 6 0 0.000000 0.629012 -0.000000 3 6 0 -0.984705 1.778391 -0.000000 4 8 0 -0.337238 2.962020 -0.000000 5 6 0 -1.169780 4.147318 -0.000000 6 6 0 -0.254419 5.351865 -0.000000 7 1 0 -0.851537 6.266537 -0.000000 8 1 0 0.383727 5.359797 0.885455 9 1 0 0.383727 5.359797 -0.885455 10 1 0 -1.812481 4.120363 -0.881555 11 1 0 -1.812481 4.120363 0.881555 12 8 0 -2.186583 1.676672 -0.000000 13 1 0 0.648411 0.754480 0.872349 14 1 0 0.648411 0.754480 -0.872349 15 6 0 0.233439 -1.939325 0.000000 16 6 0 -0.341776 -3.215791 0.000000 17 6 0 0.442784 -4.360535 0.000000 18 6 0 1.831974 -4.256328 0.000000 19 6 0 2.418065 -2.998190 0.000000 20 6 0 1.625546 -1.850923 0.000000 21 1 0 2.112391 -0.883796 0.000000 22 1 0 3.497671 -2.901878 0.000000 23 1 0 2.447826 -5.147712 0.000000 24 1 0 -0.029034 -5.336306 0.000000 25 1 0 -1.423042 -3.308886 0.000000 26 1 0 -1.348757 -0.792387 -0.867567 27 1 0 -1.348757 -0.792387 0.867567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7205182 0.2686986 0.2460211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 327 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 301 symmetry adapted basis functions of A' symmetry. There are 134 symmetry adapted basis functions of A" symmetry. 435 basis functions, 658 primitive gaussians, 461 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 729.8146073229 Hartrees. NAtoms= 27 NActive= 27 NUniq= 23 SFac= 1.38D+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= 435 RedAO= T EigKep= 2.82D-06 NBF= 301 134 NBsUse= 433 1.00D-06 EigRej= 9.97D-07 NBFU= 299 134 Initial guess from the checkpoint file: "/scratch/webmo-13362/672880/Gau-27856.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") (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') (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) = -578.246982919 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 433 NBasis= 435 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 433 NOA= 48 NOB= 48 NVA= 385 NVB= 385 **** Warning!!: The largest alpha MO coefficient is 0.12478868D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 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= 2.57D-14 1.39D-09 XBig12= 1.49D+02 5.40D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.57D-14 1.39D-09 XBig12= 4.40D+01 1.72D+00. 72 vectors produced by pass 2 Test12= 2.57D-14 1.39D-09 XBig12= 7.18D-01 7.35D-02. 72 vectors produced by pass 3 Test12= 2.57D-14 1.39D-09 XBig12= 2.44D-03 5.51D-03. 72 vectors produced by pass 4 Test12= 2.57D-14 1.39D-09 XBig12= 6.90D-06 3.37D-04. 69 vectors produced by pass 5 Test12= 2.57D-14 1.39D-09 XBig12= 1.09D-08 1.14D-05. 24 vectors produced by pass 6 Test12= 2.57D-14 1.39D-09 XBig12= 1.22D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 2.57D-14 1.39D-09 XBig12= 1.47D-14 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 456 with 72 vectors. Isotropic polarizability for W= 0.000000 136.49 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") (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17068 -19.11489 -10.30352 -10.23245 -10.18977 Alpha occ. eigenvalues -- -10.18575 -10.17906 -10.17505 -10.17487 -10.17363 Alpha occ. eigenvalues -- -10.17354 -10.17261 -10.17218 -1.11125 -1.02559 Alpha occ. eigenvalues -- -0.86470 -0.81094 -0.78316 -0.75087 -0.74395 Alpha occ. eigenvalues -- -0.67763 -0.63589 -0.60915 -0.58736 -0.56757 Alpha occ. eigenvalues -- -0.52526 -0.50737 -0.50068 -0.47892 -0.47438 Alpha occ. eigenvalues -- -0.45853 -0.45490 -0.42540 -0.42339 -0.42234 Alpha occ. eigenvalues -- -0.40904 -0.39396 -0.38384 -0.38043 -0.36500 Alpha occ. eigenvalues -- -0.36175 -0.35376 -0.34464 -0.34271 -0.31207 Alpha occ. eigenvalues -- -0.28470 -0.25857 -0.24918 Alpha virt. eigenvalues -- -0.01953 -0.01287 -0.00122 0.00129 0.00714 Alpha virt. eigenvalues -- 0.01764 0.01947 0.03061 0.03202 0.03940 Alpha virt. eigenvalues -- 0.04242 0.04865 0.05299 0.06500 0.06885 Alpha virt. eigenvalues -- 0.07195 0.07247 0.07489 0.08641 0.08766 Alpha virt. eigenvalues -- 0.09332 0.10031 0.10868 0.11402 0.12254 Alpha virt. eigenvalues -- 0.12471 0.12710 0.13297 0.14077 0.14394 Alpha virt. eigenvalues -- 0.14853 0.15456 0.15688 0.16193 0.17060 Alpha virt. eigenvalues -- 0.17354 0.17432 0.17729 0.18339 0.18890 Alpha virt. eigenvalues -- 0.19290 0.19871 0.20019 0.20186 0.20311 Alpha virt. eigenvalues -- 0.20821 0.20825 0.21556 0.22018 0.22681 Alpha virt. eigenvalues -- 0.22795 0.23173 0.23937 0.24143 0.24402 Alpha virt. eigenvalues -- 0.24544 0.25754 0.26168 0.26547 0.26985 Alpha virt. eigenvalues -- 0.28290 0.28545 0.28705 0.29682 0.30605 Alpha virt. eigenvalues -- 0.30734 0.32205 0.32496 0.32791 0.33679 Alpha virt. eigenvalues -- 0.34497 0.34942 0.35795 0.36393 0.37844 Alpha virt. eigenvalues -- 0.39363 0.39369 0.40604 0.41394 0.43832 Alpha virt. eigenvalues -- 0.45194 0.45887 0.46784 0.47388 0.48946 Alpha virt. eigenvalues -- 0.49955 0.50176 0.51125 0.52279 0.52319 Alpha virt. eigenvalues -- 0.52454 0.53313 0.54198 0.54321 0.54465 Alpha virt. eigenvalues -- 0.54971 0.55026 0.57311 0.58001 0.59045 Alpha virt. eigenvalues -- 0.59620 0.59713 0.60320 0.61777 0.61857 Alpha virt. eigenvalues -- 0.62433 0.62972 0.63986 0.64062 0.64227 Alpha virt. eigenvalues -- 0.64859 0.65231 0.66140 0.66656 0.69005 Alpha virt. eigenvalues -- 0.69253 0.69483 0.70452 0.71129 0.71136 Alpha virt. eigenvalues -- 0.71839 0.72932 0.73230 0.75566 0.76809 Alpha virt. eigenvalues -- 0.76982 0.77388 0.78394 0.79633 0.80204 Alpha virt. eigenvalues -- 0.80739 0.81230 0.81848 0.82684 0.83556 Alpha virt. eigenvalues -- 0.84004 0.84928 0.85261 0.86389 0.88156 Alpha virt. eigenvalues -- 0.89868 0.90873 0.90904 0.92418 0.93024 Alpha virt. eigenvalues -- 0.94358 0.96821 0.99441 0.99518 1.02335 Alpha virt. eigenvalues -- 1.02631 1.03447 1.05056 1.08728 1.09455 Alpha virt. eigenvalues -- 1.09888 1.10922 1.11187 1.13757 1.14165 Alpha virt. eigenvalues -- 1.15299 1.16940 1.17158 1.19159 1.20792 Alpha virt. eigenvalues -- 1.21299 1.21710 1.22181 1.23002 1.23558 Alpha virt. eigenvalues -- 1.25848 1.27471 1.27709 1.30449 1.31528 Alpha virt. eigenvalues -- 1.32606 1.32640 1.33535 1.34486 1.35811 Alpha virt. eigenvalues -- 1.36001 1.36685 1.38792 1.40289 1.43374 Alpha virt. eigenvalues -- 1.44629 1.44855 1.46278 1.49338 1.50347 Alpha virt. eigenvalues -- 1.52368 1.54065 1.55028 1.55981 1.57343 Alpha virt. eigenvalues -- 1.58701 1.59243 1.61556 1.63460 1.66318 Alpha virt. eigenvalues -- 1.68090 1.68666 1.70538 1.71548 1.73526 Alpha virt. eigenvalues -- 1.74515 1.75253 1.76878 1.77102 1.78556 Alpha virt. eigenvalues -- 1.81235 1.84638 1.86717 1.89832 1.92625 Alpha virt. eigenvalues -- 1.93642 1.99645 2.01710 2.02117 2.05844 Alpha virt. eigenvalues -- 2.07093 2.12386 2.13263 2.13689 2.16750 Alpha virt. eigenvalues -- 2.17007 2.20969 2.21041 2.22524 2.23249 Alpha virt. eigenvalues -- 2.24003 2.28177 2.29642 2.31655 2.32905 Alpha virt. eigenvalues -- 2.33559 2.34837 2.37616 2.38087 2.40254 Alpha virt. eigenvalues -- 2.43537 2.45801 2.46789 2.47563 2.48501 Alpha virt. eigenvalues -- 2.52664 2.54859 2.58545 2.59777 2.64169 Alpha virt. eigenvalues -- 2.65844 2.66434 2.67116 2.68181 2.68506 Alpha virt. eigenvalues -- 2.71114 2.73154 2.74821 2.75322 2.76640 Alpha virt. eigenvalues -- 2.77692 2.80593 2.83057 2.84415 2.84419 Alpha virt. eigenvalues -- 2.85913 2.88276 2.88386 2.92557 2.93412 Alpha virt. eigenvalues -- 2.95902 2.97769 2.98379 3.01794 3.06522 Alpha virt. eigenvalues -- 3.08566 3.11705 3.11711 3.15633 3.15720 Alpha virt. eigenvalues -- 3.18733 3.18842 3.19879 3.23530 3.25275 Alpha virt. eigenvalues -- 3.26529 3.28327 3.29150 3.29217 3.30640 Alpha virt. eigenvalues -- 3.30929 3.32310 3.32723 3.35154 3.35643 Alpha virt. eigenvalues -- 3.36099 3.38614 3.38830 3.41967 3.42717 Alpha virt. eigenvalues -- 3.44229 3.44791 3.48398 3.49140 3.49709 Alpha virt. eigenvalues -- 3.50263 3.51951 3.53071 3.54249 3.55960 Alpha virt. eigenvalues -- 3.56489 3.57237 3.57932 3.58334 3.60030 Alpha virt. eigenvalues -- 3.60486 3.61172 3.63634 3.65774 3.67606 Alpha virt. eigenvalues -- 3.68048 3.69585 3.72428 3.72617 3.74908 Alpha virt. eigenvalues -- 3.76411 3.76962 3.80081 3.80243 3.83566 Alpha virt. eigenvalues -- 3.86178 3.89297 3.92238 3.93918 3.95425 Alpha virt. eigenvalues -- 3.96800 3.98720 4.04381 4.08394 4.11719 Alpha virt. eigenvalues -- 4.14809 4.19818 4.21089 4.21239 4.22434 Alpha virt. eigenvalues -- 4.23386 4.24050 4.37811 4.49895 4.53575 Alpha virt. eigenvalues -- 4.54824 4.63079 4.68132 4.83853 4.92191 Alpha virt. eigenvalues -- 5.01502 5.08369 5.30430 5.32873 5.42489 Alpha virt. eigenvalues -- 5.78452 6.10532 6.78384 6.90410 6.94720 Alpha virt. eigenvalues -- 7.00897 7.03832 7.12817 7.22717 7.26486 Alpha virt. eigenvalues -- 7.45232 7.50802 23.65909 23.90947 23.93206 Alpha virt. eigenvalues -- 23.99156 24.00739 24.02224 24.07890 24.10207 Alpha virt. eigenvalues -- 24.11456 24.17679 24.25126 50.00434 50.01594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.177060 0.033600 -0.227207 0.020007 -0.063633 0.009548 2 C 0.033600 7.649549 -1.308698 0.053888 -0.180878 -0.046027 3 C -0.227207 -1.308698 6.876210 0.038974 -0.045453 0.116583 4 O 0.020007 0.053888 0.038974 8.376420 0.118196 -0.072335 5 C -0.063633 -0.180878 -0.045453 0.118196 5.212005 0.078227 6 C 0.009548 -0.046027 0.116583 -0.072335 0.078227 5.220456 7 H -0.000036 0.001785 0.005103 0.011491 -0.054240 0.414073 8 H -0.000926 0.000841 -0.007244 -0.000794 -0.029623 0.416968 9 H -0.000926 0.000841 -0.007244 -0.000794 -0.029623 0.416968 10 H -0.005837 0.007924 -0.016742 -0.037630 0.442424 -0.036721 11 H -0.005837 0.007924 -0.016742 -0.037630 0.442424 -0.036721 12 O -0.036698 0.142199 0.251066 -0.063395 -0.078251 0.005365 13 H -0.052769 0.433999 -0.028409 0.002548 0.001579 -0.000718 14 H -0.052769 0.433999 -0.028409 0.002548 0.001579 -0.000718 15 C 0.046784 -0.578779 0.067316 -0.001728 0.006989 -0.004464 16 C -0.708318 -0.221872 -0.189745 0.000547 0.000019 -0.001862 17 C -0.166570 -0.192423 0.024725 -0.000073 0.000314 -0.000103 18 C -0.074940 0.013677 -0.015985 0.000251 0.000103 -0.000006 19 C -0.262030 -0.132205 0.190745 -0.000471 0.004418 0.000127 20 C 0.741304 0.393030 -0.163677 0.015605 -0.003094 0.002676 21 H -0.003582 -0.007754 -0.004891 -0.000168 -0.000084 -0.000031 22 H 0.001745 0.001661 -0.000336 0.000001 -0.000000 -0.000001 23 H -0.000586 -0.000342 -0.000070 0.000000 -0.000000 -0.000000 24 H 0.003548 0.000405 -0.000043 0.000000 -0.000000 -0.000000 25 H 0.000888 0.005846 -0.002061 -0.000002 -0.000011 0.000000 26 H 0.439518 -0.087738 0.034960 0.000026 0.001094 -0.000188 27 H 0.439518 -0.087738 0.034960 0.000026 0.001094 -0.000188 7 8 9 10 11 12 1 C -0.000036 -0.000926 -0.000926 -0.005837 -0.005837 -0.036698 2 C 0.001785 0.000841 0.000841 0.007924 0.007924 0.142199 3 C 0.005103 -0.007244 -0.007244 -0.016742 -0.016742 0.251066 4 O 0.011491 -0.000794 -0.000794 -0.037630 -0.037630 -0.063395 5 C -0.054240 -0.029623 -0.029623 0.442424 0.442424 -0.078251 6 C 0.414073 0.416968 0.416968 -0.036721 -0.036721 0.005365 7 H 0.554156 -0.027203 -0.027203 -0.003290 -0.003290 0.000447 8 H -0.027203 0.557633 -0.032157 0.006852 -0.007465 -0.000180 9 H -0.027203 -0.032157 0.557633 -0.007465 0.006852 -0.000180 10 H -0.003290 0.006852 -0.007465 0.565258 -0.042761 -0.000435 11 H -0.003290 -0.007465 0.006852 -0.042761 0.565258 -0.000435 12 O 0.000447 -0.000180 -0.000180 -0.000435 -0.000435 8.172797 13 H 0.000001 -0.000034 0.000011 -0.000045 0.000157 -0.002771 14 H 0.000001 0.000011 -0.000034 0.000157 -0.000045 -0.002771 15 C 0.000020 -0.000074 -0.000074 -0.000651 -0.000651 0.027346 16 C 0.000000 -0.000010 -0.000010 -0.000237 -0.000237 0.030422 17 C -0.000000 -0.000001 -0.000001 -0.000010 -0.000010 0.000821 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000654 19 C -0.000002 -0.000002 -0.000002 -0.000013 -0.000013 0.000777 20 C -0.000016 0.000027 0.000027 0.000157 0.000157 -0.000490 21 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000009 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 25 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000042 26 H -0.000000 -0.000000 0.000000 -0.000015 0.000011 0.001032 27 H -0.000000 0.000000 -0.000000 0.000011 -0.000015 0.001032 13 14 15 16 17 18 1 C -0.052769 -0.052769 0.046784 -0.708318 -0.166570 -0.074940 2 C 0.433999 0.433999 -0.578779 -0.221872 -0.192423 0.013677 3 C -0.028409 -0.028409 0.067316 -0.189745 0.024725 -0.015985 4 O 0.002548 0.002548 -0.001728 0.000547 -0.000073 0.000251 5 C 0.001579 0.001579 0.006989 0.000019 0.000314 0.000103 6 C -0.000718 -0.000718 -0.004464 -0.001862 -0.000103 -0.000006 7 H 0.000001 0.000001 0.000020 0.000000 -0.000000 -0.000000 8 H -0.000034 0.000011 -0.000074 -0.000010 -0.000001 0.000000 9 H 0.000011 -0.000034 -0.000074 -0.000010 -0.000001 0.000000 10 H -0.000045 0.000157 -0.000651 -0.000237 -0.000010 -0.000000 11 H 0.000157 -0.000045 -0.000651 -0.000237 -0.000010 -0.000000 12 O -0.002771 -0.002771 0.027346 0.030422 0.000821 0.000654 13 H 0.559957 -0.041129 -0.021854 -0.000740 -0.000001 0.000203 14 H -0.041129 0.559957 -0.021854 -0.000740 -0.000001 0.000203 15 C -0.021854 -0.021854 5.681781 0.803546 -0.051744 -0.378570 16 C -0.000740 -0.000740 0.803546 6.016439 0.547005 0.021181 17 C -0.000001 -0.000001 -0.051744 0.547005 5.526587 0.474710 18 C 0.000203 0.000203 -0.378570 0.021181 0.474710 5.145881 19 C -0.002025 -0.002025 0.180442 -0.082166 0.194842 0.500964 20 C 0.014031 0.014031 -0.460390 -0.764171 -0.517813 0.079520 21 H -0.000477 -0.000477 -0.079546 0.003748 0.001550 0.021962 22 H 0.000024 0.000024 0.023180 0.003648 0.012139 -0.058119 23 H 0.000000 0.000000 0.002823 0.018461 -0.064481 0.421067 24 H -0.000000 -0.000000 0.010548 -0.023675 0.390795 -0.059829 25 H 0.000041 0.000041 -0.041959 0.403845 -0.079810 0.019588 26 H 0.008794 -0.008139 -0.037642 -0.042963 0.005340 -0.001504 27 H -0.008139 0.008794 -0.037642 -0.042963 0.005340 -0.001504 19 20 21 22 23 24 1 C -0.262030 0.741304 -0.003582 0.001745 -0.000586 0.003548 2 C -0.132205 0.393030 -0.007754 0.001661 -0.000342 0.000405 3 C 0.190745 -0.163677 -0.004891 -0.000336 -0.000070 -0.000043 4 O -0.000471 0.015605 -0.000168 0.000001 0.000000 0.000000 5 C 0.004418 -0.003094 -0.000084 -0.000000 -0.000000 -0.000000 6 C 0.000127 0.002676 -0.000031 -0.000001 -0.000000 -0.000000 7 H -0.000002 -0.000016 -0.000000 -0.000000 0.000000 -0.000000 8 H -0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000002 0.000027 -0.000000 0.000000 -0.000000 0.000000 10 H -0.000013 0.000157 -0.000000 0.000000 0.000000 0.000000 11 H -0.000013 0.000157 -0.000000 0.000000 0.000000 0.000000 12 O 0.000777 -0.000490 0.000009 0.000001 0.000000 0.000001 13 H -0.002025 0.014031 -0.000477 0.000024 0.000000 -0.000000 14 H -0.002025 0.014031 -0.000477 0.000024 0.000000 -0.000000 15 C 0.180442 -0.460390 -0.079546 0.023180 0.002823 0.010548 16 C -0.082166 -0.764171 0.003748 0.003648 0.018461 -0.023675 17 C 0.194842 -0.517813 0.001550 0.012139 -0.064481 0.390795 18 C 0.500964 0.079520 0.021962 -0.058119 0.421067 -0.059829 19 C 5.569209 -0.240872 -0.033243 0.379621 -0.044921 0.013862 20 C -0.240872 7.359624 0.428041 -0.028760 0.003800 -0.000957 21 H -0.033243 0.428041 0.595725 -0.006444 -0.000446 0.000111 22 H 0.379621 -0.028760 -0.006444 0.596689 -0.005912 -0.000432 23 H -0.044921 0.003800 -0.000446 -0.005912 0.594960 -0.005738 24 H 0.013862 -0.000957 0.000111 -0.000432 -0.005738 0.595588 25 H -0.002468 0.025937 -0.000465 0.000106 -0.000411 -0.006779 26 H 0.000502 0.007621 -0.000085 0.000018 -0.000000 -0.000018 27 H 0.000502 0.007621 -0.000085 0.000018 -0.000000 -0.000018 25 26 27 1 C 0.000888 0.439518 0.439518 2 C 0.005846 -0.087738 -0.087738 3 C -0.002061 0.034960 0.034960 4 O -0.000002 0.000026 0.000026 5 C -0.000011 0.001094 0.001094 6 C 0.000000 -0.000188 -0.000188 7 H -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000015 0.000011 11 H 0.000000 0.000011 -0.000015 12 O -0.000042 0.001032 0.001032 13 H 0.000041 0.008794 -0.008139 14 H 0.000041 -0.008139 0.008794 15 C -0.041959 -0.037642 -0.037642 16 C 0.403845 -0.042963 -0.042963 17 C -0.079810 0.005340 0.005340 18 C 0.019588 -0.001504 -0.001504 19 C -0.002468 0.000502 0.000502 20 C 0.025937 0.007621 0.007621 21 H -0.000465 -0.000085 -0.000085 22 H 0.000106 0.000018 0.000018 23 H -0.000411 -0.000000 -0.000000 24 H -0.006779 -0.000018 -0.000018 25 H 0.589287 0.002169 0.002169 26 H 0.002169 0.575036 -0.042891 27 H 0.002169 -0.042891 0.575036 Mulliken charges: 1 1 C -0.250855 2 C -0.336711 3 C 0.422308 4 O -0.425509 5 C 0.174425 6 C -0.480910 7 H 0.128204 8 H 0.123380 9 H 0.123380 10 H 0.129068 11 H 0.129068 12 O -0.448323 13 H 0.137765 14 H 0.137765 15 C 0.866844 16 C 0.230849 17 C -0.111124 18 C -0.109508 19 C -0.233553 20 C -0.912970 21 H 0.086634 22 H 0.081134 23 H 0.081795 24 H 0.082634 25 H 0.084090 26 H 0.145059 27 H 0.145059 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039264 2 C -0.061181 3 C 0.422308 4 O -0.425509 5 C 0.432562 6 C -0.105946 12 O -0.448323 15 C 0.866844 16 C 0.314939 17 C -0.028490 18 C -0.027712 19 C -0.152419 20 C -0.826336 APT charges: 1 1 C 0.102293 2 C -0.048862 3 C 1.233037 4 O -0.980573 5 C 0.553872 6 C 0.038322 7 H -0.011067 8 H -0.003941 9 H -0.003941 10 H -0.039700 11 H -0.039700 12 O -0.745067 13 H 0.004039 14 H 0.004039 15 C 0.090278 16 C -0.082707 17 C -0.011784 18 C -0.068845 19 C 0.000290 20 C -0.098452 21 H 0.038962 22 H 0.024490 23 H 0.029029 24 H 0.024003 25 H 0.032323 26 H -0.020168 27 H -0.020168 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061956 2 C -0.040784 3 C 1.233037 4 O -0.980573 5 C 0.474472 6 C 0.019372 12 O -0.745067 15 C 0.090278 16 C -0.050384 17 C 0.012219 18 C -0.039816 19 C 0.024780 20 C -0.059490 Electronic spatial extent (au): = 4293.4576 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3553 Y= 1.2167 Z= -0.0000 Tot= 1.8213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6703 YY= -65.2156 ZZ= -80.2871 XY= 0.3800 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9460 YY= 10.5087 ZZ= -4.5627 XY= 0.3800 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1222 YYY= 61.3045 ZZZ= -0.0000 XYY= -17.7122 XXY= -7.8785 XXZ= 0.0000 XZZ= -9.9425 YZZ= 25.6307 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.8655 YYYY= -4374.1544 ZZZZ= -116.1105 XXXY= 561.3313 XXXZ= 0.0000 YYYX= 445.7516 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -916.6507 XXZZ= -174.0165 YYZZ= -878.4150 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 202.4561 N-N= 7.298146073229D+02 E-N=-2.806722261275D+03 KE= 5.758313444009D+02 Symmetry A' KE= 5.529340548175D+02 Symmetry A" KE= 2.289728958345D+01 Exact polarizability: 140.505 -11.264 179.626 -0.000 0.000 89.353 Approx polarizability: 230.780 -1.077 225.021 0.000 -0.000 141.085 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 --- -18.4259 -1.7799 -0.0002 0.0005 0.0008 3.2616 Low frequencies --- 5.8473 17.1712 54.4851 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.0289971 23.0248662 71.4492657 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 -- -18.4099 17.1679 54.4850 Red. masses -- 2.6987 3.6235 3.4869 Frc consts -- 0.0005 0.0006 0.0061 IR Inten -- 0.0018 0.5935 0.2684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 -0.12 -0.00 -0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.09 -0.00 -0.00 0.26 3 6 0.00 -0.00 -0.02 0.00 0.00 0.11 -0.00 -0.00 0.08 4 8 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.00 -0.00 0.20 5 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.04 6 6 -0.00 0.00 -0.05 -0.00 0.00 -0.20 0.00 -0.00 -0.18 7 1 -0.00 0.00 -0.07 -0.00 0.00 -0.17 0.00 -0.00 -0.36 8 1 -0.01 0.01 -0.04 0.13 0.05 -0.30 -0.05 0.14 -0.14 9 1 0.01 -0.01 -0.04 -0.13 -0.05 -0.30 0.05 -0.14 -0.14 10 1 0.01 -0.01 -0.06 -0.13 -0.05 0.10 0.05 -0.14 -0.08 11 1 -0.01 0.01 -0.06 0.13 0.05 0.10 -0.05 0.14 -0.08 12 8 0.00 -0.00 -0.02 0.00 -0.00 0.25 -0.00 0.00 -0.17 13 1 0.15 0.12 -0.15 -0.11 -0.09 0.18 -0.19 -0.05 0.41 14 1 -0.15 -0.12 -0.15 0.11 0.09 0.18 0.19 0.05 0.41 15 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.00 -0.00 0.03 16 6 -0.00 0.00 -0.07 -0.00 0.00 -0.17 0.00 -0.00 0.04 17 6 -0.00 0.00 -0.17 -0.00 -0.00 -0.12 0.00 -0.00 -0.03 18 6 -0.00 -0.00 -0.11 -0.00 -0.00 0.03 0.00 0.00 -0.10 19 6 -0.00 -0.00 0.05 -0.00 -0.00 0.14 0.00 0.00 -0.09 20 6 0.00 -0.00 0.15 0.00 -0.00 0.09 -0.00 0.00 -0.03 21 1 0.00 -0.00 0.28 0.00 -0.00 0.18 -0.00 0.00 -0.02 22 1 -0.00 -0.00 0.09 -0.00 -0.00 0.25 0.00 0.00 -0.14 23 1 -0.00 -0.00 -0.20 -0.00 -0.00 0.06 0.00 0.00 -0.15 24 1 -0.00 0.00 -0.30 -0.00 0.00 -0.21 0.00 -0.00 -0.02 25 1 -0.00 0.00 -0.12 -0.00 0.00 -0.28 0.00 -0.00 0.09 26 1 -0.23 -0.06 0.43 0.14 0.06 -0.23 0.12 0.09 -0.06 27 1 0.23 0.06 0.43 -0.14 -0.06 -0.23 -0.12 -0.09 -0.06 4 5 6 A' A" A" Frequencies -- 67.4982 69.1658 144.5596 Red. masses -- 4.0826 2.3040 2.1231 Frc consts -- 0.0110 0.0065 0.0261 IR Inten -- 0.6945 0.3284 2.7656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 2 6 -0.16 -0.06 0.00 -0.00 -0.00 -0.12 0.00 -0.00 -0.12 3 6 -0.11 -0.02 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.07 4 8 -0.02 -0.07 -0.00 -0.00 -0.00 0.12 -0.00 -0.00 0.19 5 6 0.11 0.01 -0.00 0.00 0.00 0.22 0.00 -0.00 -0.09 6 6 0.26 -0.10 0.00 0.00 -0.00 -0.12 0.00 -0.00 -0.04 7 1 0.38 -0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.42 8 1 0.26 -0.18 -0.00 0.26 0.06 -0.30 -0.28 0.18 0.16 9 1 0.26 -0.18 0.00 -0.26 -0.06 -0.30 0.28 -0.18 0.16 10 1 0.11 0.09 -0.00 -0.23 -0.07 0.40 0.18 -0.10 -0.22 11 1 0.11 0.09 0.00 0.23 0.07 0.40 -0.18 0.10 -0.22 12 8 -0.12 0.06 0.00 -0.00 0.00 -0.11 -0.00 -0.00 0.06 13 1 -0.16 -0.07 -0.00 0.10 0.03 -0.21 0.18 -0.01 -0.26 14 1 -0.16 -0.07 0.00 -0.10 -0.03 -0.21 -0.18 0.01 -0.26 15 6 -0.07 -0.02 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.07 16 6 0.03 -0.06 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.06 17 6 0.12 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 18 6 0.12 0.11 -0.00 0.00 0.00 0.04 -0.00 0.00 0.07 19 6 0.02 0.16 -0.00 0.00 0.00 0.03 -0.00 0.00 0.02 20 6 -0.08 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 21 1 -0.15 0.12 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 22 1 0.01 0.24 -0.00 0.00 0.00 0.05 -0.00 0.00 0.05 23 1 0.19 0.16 -0.00 0.00 0.00 0.06 0.00 0.00 0.15 24 1 0.20 -0.04 -0.00 0.00 -0.00 0.02 0.00 0.00 0.04 25 1 0.04 -0.15 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.09 26 1 -0.14 -0.09 -0.00 -0.07 -0.04 0.05 -0.11 -0.02 0.08 27 1 -0.14 -0.09 0.00 0.07 0.04 0.05 0.11 0.02 0.08 7 8 9 A' A" A' Frequencies -- 176.5687 206.2891 217.2753 Red. masses -- 4.2296 2.8605 6.0403 Frc consts -- 0.0777 0.0717 0.1680 IR Inten -- 2.0379 4.7228 1.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 -0.00 -0.00 -0.00 0.16 -0.04 -0.10 -0.00 2 6 0.03 -0.10 -0.00 -0.00 -0.00 0.14 -0.14 -0.00 -0.00 3 6 0.16 -0.01 -0.00 0.00 0.00 0.01 -0.07 0.13 -0.00 4 8 0.19 -0.02 -0.00 0.00 0.00 -0.05 0.03 0.11 0.00 5 6 0.05 -0.11 -0.00 0.00 -0.00 -0.00 0.03 0.14 0.00 6 6 -0.19 0.06 0.00 -0.00 0.00 0.01 -0.07 0.23 0.00 7 1 -0.39 -0.07 -0.00 -0.00 0.00 0.23 -0.20 0.15 -0.00 8 1 -0.19 0.21 0.00 0.13 -0.12 -0.08 -0.08 0.33 0.00 9 1 -0.19 0.21 -0.00 -0.13 0.12 -0.08 -0.08 0.33 -0.00 10 1 0.05 -0.21 0.01 -0.03 0.03 0.02 0.03 0.12 0.00 11 1 0.05 -0.21 -0.01 0.03 -0.03 0.02 0.03 0.12 -0.00 12 8 0.15 0.06 0.00 0.00 0.00 -0.03 -0.08 0.29 0.00 13 1 0.04 -0.18 0.00 -0.04 0.04 0.16 -0.13 0.00 -0.01 14 1 0.04 -0.18 -0.00 0.04 -0.04 0.16 -0.13 0.00 0.01 15 6 -0.15 -0.04 0.00 -0.00 -0.00 -0.15 0.02 -0.13 0.00 16 6 -0.05 -0.08 0.00 0.00 -0.00 -0.17 0.08 -0.17 0.00 17 6 0.05 -0.02 0.00 0.00 -0.00 0.02 0.10 -0.17 0.00 18 6 0.04 0.10 -0.00 0.00 -0.00 0.18 0.10 -0.16 -0.00 19 6 -0.06 0.14 -0.00 -0.00 0.00 -0.00 0.06 -0.14 0.00 20 6 -0.16 0.06 0.00 -0.00 -0.00 -0.18 0.03 -0.15 0.00 21 1 -0.23 0.10 0.00 -0.00 -0.00 -0.24 0.03 -0.15 0.00 22 1 -0.07 0.24 -0.00 -0.00 0.00 0.04 0.05 -0.11 0.00 23 1 0.12 0.15 -0.00 0.00 0.00 0.41 0.12 -0.15 -0.00 24 1 0.14 -0.06 0.00 0.00 -0.00 0.08 0.10 -0.17 -0.00 25 1 -0.05 -0.18 0.00 0.00 -0.00 -0.23 0.08 -0.22 0.00 26 1 -0.12 0.02 -0.00 -0.24 0.09 0.34 -0.04 -0.16 -0.00 27 1 -0.12 0.02 0.00 0.24 -0.09 0.34 -0.04 -0.16 0.00 10 11 12 A" A' A' Frequencies -- 260.7623 310.3190 382.7900 Red. masses -- 1.2749 5.3459 3.5758 Frc consts -- 0.0511 0.3033 0.3087 IR Inten -- 1.3199 10.5912 4.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.02 -0.04 0.00 -0.04 -0.07 -0.00 2 6 0.00 0.00 -0.03 -0.15 -0.05 -0.00 -0.07 -0.08 -0.00 3 6 0.00 0.00 0.04 -0.06 -0.02 -0.00 -0.06 -0.10 -0.00 4 8 -0.00 0.00 0.09 0.14 -0.15 0.00 0.01 -0.09 0.00 5 6 -0.00 0.00 -0.10 0.07 -0.23 -0.00 0.20 0.06 -0.00 6 6 -0.00 0.00 -0.00 -0.10 -0.14 0.00 0.01 0.26 -0.00 7 1 -0.00 0.00 0.57 -0.24 -0.23 0.00 -0.31 0.06 0.00 8 1 0.31 -0.35 -0.22 -0.10 -0.03 0.00 -0.01 0.50 0.01 9 1 -0.31 0.35 -0.22 -0.10 -0.03 -0.00 -0.01 0.50 -0.01 10 1 0.13 -0.04 -0.19 0.06 -0.30 0.01 0.18 0.10 0.01 11 1 -0.13 0.04 -0.19 0.06 -0.30 -0.01 0.18 0.10 -0.01 12 8 0.00 0.00 0.01 -0.09 0.26 -0.00 -0.06 -0.20 -0.00 13 1 0.05 -0.02 -0.07 -0.14 -0.03 -0.01 -0.07 -0.09 -0.00 14 1 -0.05 0.02 -0.07 -0.14 -0.03 0.01 -0.07 -0.09 0.00 15 6 -0.00 -0.00 0.01 0.14 0.11 0.00 0.05 0.03 0.00 16 6 0.00 -0.00 0.01 0.05 0.17 -0.00 0.01 0.07 -0.00 17 6 0.00 -0.00 -0.00 -0.08 0.11 0.00 -0.04 0.05 0.00 18 6 0.00 -0.00 -0.01 -0.08 0.01 -0.00 -0.04 0.03 -0.00 19 6 -0.00 -0.00 0.00 0.04 -0.04 -0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 0.01 0.15 0.05 0.00 0.06 0.04 0.00 21 1 -0.00 -0.00 0.01 0.23 0.01 0.00 0.08 0.03 0.00 22 1 -0.00 0.00 0.00 0.05 -0.16 -0.00 0.02 -0.05 -0.00 23 1 0.00 -0.00 -0.03 -0.15 -0.05 0.00 -0.07 0.01 -0.00 24 1 0.00 -0.00 -0.00 -0.17 0.15 0.00 -0.07 0.06 0.00 25 1 0.00 -0.00 0.02 0.04 0.30 -0.00 0.01 0.13 -0.00 26 1 0.01 -0.01 -0.03 -0.00 -0.14 -0.01 -0.03 -0.12 -0.00 27 1 -0.01 0.01 -0.03 -0.00 -0.14 0.01 -0.03 -0.12 0.00 13 14 15 A" A" A' Frequencies -- 413.8684 474.8788 489.6403 Red. masses -- 2.8613 2.6450 3.7415 Frc consts -- 0.2888 0.3514 0.5285 IR Inten -- 0.0094 9.1696 3.1711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.20 0.15 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.12 0.18 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.13 -0.03 -0.00 4 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.11 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 7 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.26 -0.14 -0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.20 0.01 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.20 -0.01 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 -0.09 0.01 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.09 -0.01 12 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.15 0.03 0.00 13 1 -0.01 0.01 0.00 0.04 0.02 -0.05 0.07 0.37 0.01 14 1 0.01 -0.01 0.00 -0.04 -0.02 -0.05 0.07 0.37 -0.01 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.28 -0.07 -0.05 0.00 16 6 -0.00 0.00 -0.20 0.00 0.00 -0.04 -0.06 -0.08 -0.00 17 6 0.00 0.00 0.21 -0.00 -0.00 -0.12 0.03 -0.04 -0.00 18 6 0.00 0.00 -0.01 -0.00 0.00 0.19 0.03 0.01 0.00 19 6 0.00 -0.00 -0.20 -0.00 0.00 -0.13 -0.02 0.03 -0.00 20 6 0.00 -0.00 0.21 0.00 0.00 -0.04 -0.09 -0.04 -0.00 21 1 -0.00 -0.00 0.46 0.00 0.00 -0.29 -0.16 -0.01 -0.00 22 1 0.00 0.00 -0.46 -0.00 0.00 -0.38 -0.03 0.10 -0.00 23 1 -0.00 -0.00 -0.03 0.00 0.00 0.34 0.07 0.03 0.00 24 1 0.00 0.00 0.45 -0.00 -0.00 -0.39 0.09 -0.07 -0.00 25 1 -0.00 -0.00 -0.45 0.00 0.00 -0.32 -0.05 -0.15 -0.00 26 1 0.01 -0.01 -0.01 0.27 -0.11 -0.19 0.17 0.25 0.01 27 1 -0.01 0.01 -0.01 -0.27 0.11 -0.19 0.17 0.25 -0.01 16 17 18 A' A" A' Frequencies -- 568.2835 595.7222 637.6862 Red. masses -- 5.8961 2.1157 6.3866 Frc consts -- 1.1219 0.4424 1.5302 IR Inten -- 4.7945 2.5244 0.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.25 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 2 6 0.10 -0.13 0.00 -0.00 0.00 0.07 -0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.26 0.00 -0.01 -0.00 4 8 -0.05 0.00 -0.00 0.00 -0.00 -0.09 -0.01 -0.00 0.00 5 6 -0.06 0.07 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 6 6 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 1 0.07 0.08 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 8 1 0.01 -0.01 -0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 9 1 0.01 -0.01 0.00 0.02 0.00 0.02 0.00 0.00 0.00 10 1 -0.06 0.09 -0.00 -0.08 0.04 0.05 -0.01 0.02 -0.00 11 1 -0.06 0.09 0.00 0.08 -0.04 0.05 -0.01 0.02 0.00 12 8 -0.02 0.13 -0.00 -0.00 -0.00 -0.10 0.00 0.01 0.00 13 1 0.09 -0.04 -0.00 0.53 -0.10 -0.32 -0.00 -0.07 -0.00 14 1 0.09 -0.04 0.00 -0.53 0.10 -0.32 -0.00 -0.07 0.00 15 6 0.12 -0.22 -0.00 -0.00 0.00 -0.01 -0.11 -0.08 -0.00 16 6 -0.16 -0.10 0.00 -0.00 0.00 -0.01 -0.30 0.08 0.00 17 6 -0.15 -0.04 0.00 0.00 0.00 0.01 0.05 0.35 -0.00 18 6 -0.15 0.24 0.00 0.00 -0.00 -0.01 0.12 0.08 0.00 19 6 0.04 0.16 -0.00 0.00 -0.00 0.01 0.35 -0.08 -0.00 20 6 0.06 0.09 0.00 -0.00 -0.00 0.00 -0.03 -0.31 0.00 21 1 -0.16 0.20 -0.00 0.00 -0.00 0.00 -0.18 -0.23 -0.00 22 1 0.06 -0.01 -0.00 0.00 -0.00 0.03 0.33 0.09 -0.00 23 1 -0.13 0.26 -0.00 -0.00 -0.00 -0.02 -0.24 -0.17 0.00 24 1 0.06 -0.14 -0.00 0.00 0.00 0.04 0.20 0.28 -0.00 25 1 -0.17 0.10 0.00 -0.00 0.00 0.01 -0.29 -0.07 0.00 26 1 0.26 -0.28 0.01 0.15 0.09 -0.13 -0.03 0.00 0.00 27 1 0.26 -0.28 -0.01 -0.15 -0.09 -0.13 -0.03 0.00 -0.00 19 20 21 A" A' A" Frequencies -- 711.3865 718.2038 722.8647 Red. masses -- 2.1256 5.8111 1.3709 Frc consts -- 0.6338 1.7660 0.4221 IR Inten -- 27.1845 2.4472 28.1568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 0.07 2 6 0.00 -0.00 -0.00 0.28 -0.25 -0.00 0.00 -0.00 0.01 3 6 0.00 -0.00 0.02 0.02 -0.18 0.00 0.00 -0.00 -0.07 4 8 -0.00 -0.00 -0.01 -0.20 -0.15 -0.00 -0.00 -0.00 0.02 5 6 -0.00 0.00 -0.00 -0.06 0.06 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.09 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 -0.01 0.06 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 0.04 0.15 0.00 0.01 0.01 -0.01 9 1 0.00 0.00 0.00 0.04 0.15 -0.00 -0.01 -0.01 -0.01 10 1 -0.01 0.00 0.00 -0.06 0.15 0.00 0.02 -0.00 -0.01 11 1 0.01 -0.00 0.00 -0.06 0.15 -0.00 -0.02 0.00 -0.01 12 8 -0.00 0.00 -0.01 -0.03 0.22 0.00 -0.00 0.00 0.02 13 1 -0.01 -0.03 0.01 0.26 -0.33 0.03 0.08 0.16 -0.07 14 1 0.01 0.03 0.01 0.26 -0.33 -0.03 -0.08 -0.16 -0.07 15 6 -0.00 0.00 -0.11 -0.06 0.10 0.00 -0.00 0.00 0.06 16 6 0.00 0.00 0.10 0.10 0.11 -0.00 -0.00 0.00 -0.07 17 6 0.00 0.00 -0.16 0.08 0.10 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.11 0.07 -0.11 -0.00 0.00 0.00 -0.08 19 6 -0.00 -0.00 -0.17 -0.13 -0.03 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.11 -0.10 -0.01 -0.00 -0.00 -0.00 -0.08 21 1 0.00 -0.00 0.51 0.05 -0.08 -0.00 -0.00 -0.00 0.23 22 1 -0.00 0.00 0.05 -0.14 0.12 -0.00 -0.00 0.00 0.47 23 1 0.00 -0.00 0.59 0.08 -0.10 -0.00 0.00 0.00 0.38 24 1 -0.00 0.00 0.07 -0.10 0.19 -0.00 -0.00 0.00 0.45 25 1 0.00 0.00 0.51 0.11 0.02 -0.00 0.00 -0.00 0.20 26 1 -0.10 0.04 0.04 0.01 0.12 -0.01 0.29 0.02 -0.16 27 1 0.10 -0.04 0.04 0.01 0.12 0.01 -0.29 -0.02 -0.16 22 23 24 A" A" A' Frequencies -- 799.1032 814.0481 820.5338 Red. masses -- 1.5579 1.1157 4.0870 Frc consts -- 0.5861 0.4356 1.6213 IR Inten -- 27.4078 0.0391 2.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 -0.00 0.00 -0.02 0.23 -0.17 0.00 2 6 -0.00 0.00 -0.07 0.00 0.00 -0.01 -0.10 -0.01 0.00 3 6 -0.00 0.00 0.12 0.00 0.00 0.03 -0.04 0.03 -0.00 4 8 0.00 0.00 -0.02 -0.00 -0.00 -0.03 0.15 0.06 -0.00 5 6 0.00 0.00 -0.02 0.00 -0.00 0.07 -0.04 0.03 0.00 6 6 -0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.03 0.01 0.00 7 1 0.00 0.00 0.04 -0.00 -0.00 -0.18 0.19 0.15 -0.00 8 1 -0.08 -0.08 0.05 0.30 0.31 -0.18 -0.01 -0.16 -0.01 9 1 0.08 0.08 0.05 -0.30 -0.31 -0.18 -0.01 -0.16 0.01 10 1 -0.11 -0.05 0.06 0.38 0.22 -0.22 -0.02 -0.07 -0.01 11 1 0.11 0.05 0.06 -0.38 -0.22 -0.22 -0.02 -0.07 0.01 12 8 -0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.03 -0.06 0.00 13 1 -0.23 -0.28 0.15 -0.02 -0.06 0.02 -0.09 0.12 -0.02 14 1 0.23 0.28 0.15 0.02 0.06 0.02 -0.09 0.12 0.02 15 6 -0.00 -0.00 0.12 -0.00 -0.00 0.02 -0.00 0.01 -0.00 16 6 0.00 0.00 -0.03 -0.00 -0.00 -0.00 0.05 0.10 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.17 0.00 18 6 0.00 -0.00 -0.07 -0.00 0.00 -0.01 0.08 -0.09 0.00 19 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.21 -0.01 -0.00 20 6 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.18 -0.05 -0.00 21 1 -0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.17 -0.06 0.00 22 1 -0.00 0.00 0.29 0.00 -0.00 0.04 -0.24 0.26 0.00 23 1 0.00 -0.00 0.33 -0.00 0.00 0.06 0.09 -0.07 0.00 24 1 -0.00 0.00 0.26 -0.00 -0.00 0.04 -0.10 0.26 -0.00 25 1 0.00 0.00 -0.06 -0.00 0.00 -0.01 0.06 0.03 -0.00 26 1 -0.28 -0.22 0.17 -0.06 -0.04 0.03 0.22 -0.33 0.01 27 1 0.28 0.22 0.17 0.06 0.04 0.03 0.22 -0.33 -0.01 25 26 27 A" A' A" Frequencies -- 852.5246 881.7174 914.6311 Red. masses -- 1.2516 2.6016 1.3810 Frc consts -- 0.5359 1.1917 0.6807 IR Inten -- 0.0174 7.8851 2.7840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 0.08 -0.00 0.00 0.00 -0.02 2 6 -0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.00 0.04 3 6 0.00 0.00 0.01 -0.05 -0.08 0.00 0.00 -0.00 -0.04 4 8 -0.00 -0.00 -0.00 0.19 -0.10 -0.00 -0.00 -0.00 0.01 5 6 0.00 -0.00 0.00 -0.15 0.07 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.15 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.55 0.51 -0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.00 0.04 -0.27 -0.04 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.04 -0.27 0.04 0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.11 -0.17 -0.01 -0.00 -0.01 0.00 11 1 -0.00 -0.00 -0.00 -0.11 -0.17 0.01 0.00 0.01 0.00 12 8 0.00 0.00 -0.00 -0.08 -0.01 -0.00 0.00 0.00 0.01 13 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.10 0.06 -0.05 14 1 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.10 -0.06 -0.05 15 6 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.04 16 6 -0.00 0.00 0.08 -0.01 -0.02 -0.00 -0.00 -0.00 0.09 17 6 -0.00 -0.00 0.07 -0.01 -0.05 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.10 19 6 0.00 0.00 -0.07 0.05 0.00 0.00 -0.00 -0.00 -0.02 20 6 0.00 -0.00 -0.07 0.04 0.01 -0.00 0.00 0.00 0.10 21 1 -0.00 0.00 0.52 0.04 0.01 0.00 0.00 0.00 -0.56 22 1 0.00 0.00 0.46 0.05 -0.06 -0.00 -0.00 -0.00 0.10 23 1 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.57 24 1 -0.00 -0.00 -0.49 0.02 -0.07 0.00 0.00 -0.00 0.01 25 1 -0.00 0.00 -0.50 -0.01 -0.02 -0.00 -0.00 -0.00 -0.51 26 1 0.00 0.00 -0.00 -0.03 0.17 -0.00 -0.04 0.12 0.01 27 1 -0.00 -0.00 -0.00 -0.03 0.17 0.00 0.04 -0.12 0.01 28 29 30 A' A" A" Frequencies -- 949.5173 975.7396 994.0602 Red. masses -- 5.3688 1.3764 1.2917 Frc consts -- 2.8519 0.7721 0.7520 IR Inten -- 5.3583 0.0043 0.0702 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 2 6 -0.28 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.16 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 4 8 -0.15 -0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.13 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.09 0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 0.18 0.22 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.11 0.15 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.11 0.15 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.13 -0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.13 -0.07 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 0.24 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.27 0.37 -0.03 0.01 -0.01 -0.00 -0.03 -0.00 0.01 14 1 -0.27 0.37 0.03 -0.01 0.01 -0.00 0.03 0.00 0.01 15 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 16 6 -0.03 -0.01 -0.00 -0.00 -0.00 -0.09 0.00 0.00 -0.04 17 6 -0.00 -0.01 -0.00 0.00 0.00 0.09 0.00 0.00 0.09 18 6 0.02 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.10 19 6 -0.02 0.00 0.00 -0.00 -0.00 -0.10 0.00 0.00 0.08 20 6 -0.02 -0.01 -0.00 0.00 0.00 0.08 -0.00 -0.00 -0.03 21 1 -0.08 0.02 0.00 0.00 0.00 -0.45 -0.00 -0.00 0.21 22 1 -0.02 0.05 -0.00 -0.00 -0.00 0.54 0.00 -0.00 -0.47 23 1 0.05 0.01 -0.00 0.00 -0.00 -0.10 -0.00 0.00 0.56 24 1 0.02 -0.02 0.00 0.00 0.00 -0.46 0.00 0.00 -0.55 25 1 -0.03 -0.01 0.00 -0.00 -0.00 0.49 0.00 -0.00 0.30 26 1 0.07 -0.10 0.02 -0.00 -0.00 0.00 0.02 -0.02 -0.01 27 1 0.07 -0.10 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 31 32 33 A' A' A" Frequencies -- 1019.6155 1034.1350 1051.8920 Red. masses -- 5.9081 3.2058 2.1336 Frc consts -- 3.6188 2.0200 1.3909 IR Inten -- 0.5830 42.2988 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.09 0.11 0.00 -0.00 0.00 0.18 2 6 0.05 0.06 0.00 -0.11 -0.07 -0.00 0.00 0.00 -0.17 3 6 -0.00 0.02 -0.00 0.02 -0.07 0.00 0.00 -0.00 0.14 4 8 -0.02 0.00 0.00 0.09 -0.09 -0.00 0.00 -0.00 -0.02 5 6 -0.00 -0.07 -0.00 -0.02 0.28 -0.00 -0.00 0.00 -0.00 6 6 0.02 0.06 0.00 -0.06 -0.17 0.00 -0.00 -0.00 0.00 7 1 0.12 0.12 -0.00 -0.36 -0.35 -0.00 -0.00 -0.00 -0.01 8 1 0.04 -0.00 -0.02 -0.15 0.00 0.05 0.01 0.01 -0.00 9 1 0.04 -0.00 0.02 -0.15 0.00 -0.05 -0.01 -0.01 -0.00 10 1 -0.02 -0.13 0.01 0.04 0.44 -0.03 -0.01 0.01 0.00 11 1 -0.02 -0.13 -0.01 0.04 0.44 0.03 0.01 -0.01 0.00 12 8 -0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 -0.03 13 1 0.04 0.08 -0.00 -0.11 -0.05 -0.01 -0.39 0.03 0.14 14 1 0.04 0.08 0.00 -0.11 -0.05 0.01 0.39 -0.03 0.14 15 6 -0.00 -0.03 -0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.12 16 6 0.39 0.04 0.00 0.05 0.02 -0.00 -0.00 -0.00 0.04 17 6 -0.00 -0.01 -0.00 -0.03 -0.07 0.00 0.00 0.00 -0.00 18 6 -0.23 0.30 0.00 -0.01 0.05 -0.00 -0.00 0.00 -0.00 19 6 0.03 0.01 -0.00 0.04 0.02 -0.00 -0.00 -0.00 -0.01 20 6 -0.15 -0.33 0.00 -0.05 -0.08 0.00 0.00 0.00 0.04 21 1 -0.23 -0.30 -0.00 -0.08 -0.06 -0.00 0.00 -0.00 -0.22 22 1 0.02 -0.03 0.00 0.03 0.10 0.00 -0.00 -0.00 0.02 23 1 -0.27 0.29 -0.00 0.05 0.09 -0.00 -0.00 0.00 0.02 24 1 -0.01 0.01 0.00 -0.03 -0.07 -0.00 0.00 -0.00 0.00 25 1 0.40 0.06 -0.00 0.04 0.09 0.00 0.00 -0.00 -0.14 26 1 -0.05 -0.04 -0.01 0.08 0.12 0.01 0.44 -0.17 -0.15 27 1 -0.05 -0.04 0.01 0.08 0.12 -0.01 -0.44 0.17 -0.15 34 35 36 A' A' A' Frequencies -- 1052.3395 1070.7238 1112.9696 Red. masses -- 2.3139 2.7512 1.8113 Frc consts -- 1.5097 1.8584 1.3219 IR Inten -- 0.4212 16.7114 16.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.14 0.17 0.00 -0.09 -0.06 -0.00 2 6 0.00 -0.02 -0.00 -0.13 -0.17 -0.00 0.07 0.08 0.00 3 6 -0.01 0.02 0.00 -0.01 0.04 0.00 0.00 0.01 -0.00 4 8 -0.02 0.04 -0.00 -0.04 0.10 -0.00 0.00 -0.04 0.00 5 6 0.01 -0.06 -0.00 0.01 -0.12 -0.00 0.01 0.03 -0.00 6 6 0.01 0.03 0.00 0.04 0.05 0.00 -0.03 -0.01 0.00 7 1 0.05 0.05 -0.00 0.06 0.06 0.00 0.03 0.03 0.00 8 1 0.03 0.01 -0.01 0.06 0.04 -0.01 -0.02 -0.06 -0.00 9 1 0.03 0.01 0.01 0.06 0.04 0.01 -0.02 -0.06 0.00 10 1 -0.01 -0.08 0.01 -0.02 -0.15 0.01 0.02 0.02 -0.00 11 1 -0.01 -0.08 -0.01 -0.02 -0.15 -0.01 0.02 0.02 0.00 12 8 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.05 0.00 -0.08 -0.42 -0.00 0.07 0.09 -0.00 14 1 0.00 -0.05 -0.00 -0.08 -0.42 0.00 0.07 0.09 0.00 15 6 -0.01 0.03 -0.00 0.02 0.07 -0.00 0.05 0.01 0.00 16 6 0.03 0.08 0.00 -0.06 0.00 0.00 -0.09 0.06 -0.00 17 6 -0.15 -0.14 -0.00 0.01 -0.06 -0.00 -0.01 -0.06 0.00 18 6 0.09 -0.10 -0.00 0.02 0.08 0.00 0.07 0.04 -0.00 19 6 0.17 0.08 -0.00 -0.06 -0.01 -0.00 -0.09 0.01 -0.00 20 6 -0.10 -0.01 0.00 0.01 -0.09 0.00 0.04 -0.11 0.00 21 1 -0.36 0.12 -0.00 0.25 -0.21 -0.00 0.34 -0.26 -0.00 22 1 0.14 0.48 0.00 -0.07 0.03 0.00 -0.11 0.23 0.00 23 1 0.13 -0.08 0.00 0.25 0.24 -0.00 0.46 0.31 0.00 24 1 -0.49 0.01 -0.00 0.26 -0.18 0.00 0.16 -0.15 -0.00 25 1 -0.01 0.44 -0.00 -0.07 0.07 -0.00 -0.13 0.46 0.00 26 1 0.03 -0.03 -0.00 0.14 0.14 0.01 -0.06 -0.14 -0.01 27 1 0.03 -0.03 0.00 0.14 0.14 -0.01 -0.06 -0.14 0.01 37 38 39 A' A" A' Frequencies -- 1135.9187 1178.2131 1182.9092 Red. masses -- 2.1895 1.5425 1.1651 Frc consts -- 1.6645 1.2616 0.9605 IR Inten -- 9.5888 3.2545 4.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 4 8 -0.10 -0.01 0.00 -0.00 -0.00 -0.05 -0.00 -0.01 -0.00 5 6 0.22 0.03 -0.00 0.00 -0.00 0.17 -0.00 0.00 0.00 6 6 -0.19 0.02 0.00 -0.00 0.00 -0.12 0.00 -0.00 -0.00 7 1 0.34 0.35 -0.00 0.00 0.00 0.25 -0.00 -0.00 0.00 8 1 -0.07 -0.52 -0.08 -0.30 -0.25 0.11 -0.00 0.00 0.00 9 1 -0.07 -0.52 0.08 0.30 0.25 0.11 -0.00 0.00 -0.00 10 1 0.20 0.05 0.02 0.45 -0.24 -0.14 0.00 -0.01 -0.00 11 1 0.20 0.05 -0.02 -0.45 0.24 -0.14 0.00 -0.01 0.00 12 8 0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.03 -0.02 -0.00 0.01 -0.03 -0.00 0.01 -0.03 0.00 14 1 -0.03 -0.02 0.00 -0.01 0.03 -0.00 0.01 -0.03 -0.00 15 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.02 0.00 18 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.05 -0.00 19 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.00 20 6 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 21 1 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.12 0.05 -0.00 22 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.05 -0.49 -0.00 23 1 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.52 0.37 0.00 24 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.44 0.21 -0.00 25 1 0.01 -0.06 -0.00 -0.00 0.00 -0.00 0.02 -0.27 -0.00 26 1 0.02 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.06 0.00 27 1 0.02 0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.06 -0.00 40 41 42 A' A" A' Frequencies -- 1188.2626 1202.6119 1208.6427 Red. masses -- 2.8726 1.1939 1.9377 Frc consts -- 2.3897 1.0174 1.6678 IR Inten -- 492.1791 0.9223 0.4328 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 2 6 0.02 0.07 -0.00 -0.00 -0.00 -0.06 0.03 0.02 -0.00 3 6 0.01 0.32 0.00 0.00 0.00 0.09 -0.00 -0.01 0.00 4 8 -0.03 -0.20 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 5 6 -0.02 0.07 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.02 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 8 1 -0.02 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 -0.02 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 10 1 0.02 -0.16 -0.01 0.02 -0.01 -0.01 -0.00 0.00 -0.00 11 1 0.02 -0.16 0.01 -0.02 0.01 -0.01 -0.00 0.00 0.00 12 8 -0.01 -0.04 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 13 1 0.13 -0.53 -0.00 -0.19 0.50 0.02 0.04 0.03 -0.00 14 1 0.13 -0.53 0.00 0.19 -0.50 0.02 0.04 0.03 0.00 15 6 0.03 0.00 0.00 0.00 -0.00 0.05 -0.08 0.21 0.00 16 6 0.00 -0.03 -0.00 0.00 0.00 -0.01 -0.03 0.03 -0.00 17 6 -0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.08 0.00 18 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 19 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.07 -0.07 -0.00 20 6 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.09 0.04 -0.00 21 1 -0.04 0.02 -0.00 -0.00 0.00 0.01 -0.13 0.07 0.00 22 1 -0.01 0.15 0.00 -0.00 -0.00 0.01 0.11 -0.43 -0.00 23 1 -0.17 -0.13 -0.00 0.00 0.00 -0.01 -0.12 -0.06 0.00 24 1 0.01 0.00 0.00 -0.00 0.00 0.01 0.56 -0.35 -0.00 25 1 0.01 -0.10 0.00 -0.00 0.00 0.03 -0.04 0.08 0.00 26 1 0.05 -0.23 -0.01 -0.12 0.43 0.02 0.06 -0.33 -0.00 27 1 0.05 -0.23 0.01 0.12 -0.43 0.02 0.06 -0.33 0.00 43 44 45 A' A' A" Frequencies -- 1211.5138 1294.1846 1296.6931 Red. masses -- 1.3040 2.7764 1.1004 Frc consts -- 1.1277 2.7398 1.0901 IR Inten -- 8.8848 85.8069 1.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.09 0.16 -0.00 -0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 0.03 0.09 0.00 0.00 0.00 -0.00 3 6 0.00 0.03 -0.00 -0.01 -0.15 0.00 -0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 0.02 0.05 -0.00 0.00 0.00 0.03 5 6 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.02 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.11 8 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.18 -0.15 0.05 9 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.18 0.15 0.05 10 1 0.00 -0.02 -0.00 -0.02 0.14 -0.00 -0.02 0.66 0.01 11 1 0.00 -0.02 0.00 -0.02 0.14 0.00 0.02 -0.66 0.01 12 8 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 13 1 -0.02 -0.04 0.01 0.03 -0.26 0.04 -0.01 0.00 0.00 14 1 -0.02 -0.04 -0.01 0.03 -0.26 -0.04 0.01 -0.00 0.00 15 6 0.04 -0.12 -0.00 0.23 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.01 0.05 0.00 -0.01 -0.11 0.00 -0.00 -0.00 -0.00 17 6 0.05 0.02 0.00 -0.07 0.07 0.00 -0.00 0.00 0.00 18 6 0.01 -0.02 -0.00 0.06 0.03 0.00 -0.00 -0.00 -0.00 19 6 -0.03 -0.03 0.00 -0.04 -0.08 -0.00 -0.00 0.00 -0.00 20 6 -0.03 0.02 0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.49 0.24 -0.00 -0.39 0.15 0.00 -0.00 0.00 0.00 22 1 0.00 -0.43 -0.00 -0.08 0.27 0.00 -0.00 0.00 0.00 23 1 0.10 0.04 0.00 -0.12 -0.09 -0.00 0.00 0.00 -0.00 24 1 0.22 -0.06 -0.00 0.11 -0.02 -0.00 -0.00 0.00 0.00 25 1 -0.03 0.59 -0.00 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 26 1 -0.02 0.18 -0.01 0.06 -0.42 -0.06 0.00 0.01 -0.00 27 1 -0.02 0.18 0.01 0.06 -0.42 0.06 -0.00 -0.01 -0.00 46 47 48 A" A' A' Frequencies -- 1324.0373 1342.0794 1363.5532 Red. masses -- 1.0982 2.7396 1.4232 Frc consts -- 1.1343 2.9074 1.5591 IR Inten -- 0.0886 29.9798 23.4533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.06 0.01 0.08 0.00 0.03 -0.01 -0.00 2 6 0.00 -0.00 -0.06 -0.00 0.11 -0.00 -0.02 0.08 0.00 3 6 -0.00 0.00 -0.03 -0.01 -0.10 -0.00 -0.00 -0.04 0.00 4 8 0.00 -0.00 0.00 0.02 0.03 0.00 0.01 0.01 -0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.02 0.00 6 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.02 0.02 0.00 8 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.02 0.01 -0.02 9 1 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.02 0.01 0.02 10 1 -0.00 -0.01 0.00 -0.01 0.16 -0.01 -0.00 0.12 -0.01 11 1 0.00 0.01 0.00 -0.01 0.16 0.01 -0.00 0.12 0.01 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 13 1 -0.02 -0.45 0.02 0.05 -0.35 0.02 0.05 -0.22 -0.01 14 1 0.02 0.45 0.02 0.05 -0.35 -0.02 0.05 -0.22 0.01 15 6 0.00 -0.00 0.03 -0.13 -0.09 0.00 -0.06 -0.04 -0.00 16 6 -0.00 -0.00 -0.00 -0.02 0.14 -0.00 0.03 -0.08 0.00 17 6 -0.00 0.00 0.00 0.13 -0.06 -0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 -0.11 -0.09 -0.00 0.07 0.05 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.15 0.00 0.01 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.12 -0.05 -0.00 -0.07 0.05 0.00 21 1 0.00 -0.00 0.02 -0.13 0.07 0.00 0.51 -0.23 -0.00 22 1 -0.00 0.00 0.00 0.03 -0.22 -0.00 0.04 -0.28 0.00 23 1 -0.00 -0.00 -0.00 0.14 0.09 0.00 -0.24 -0.16 0.00 24 1 0.00 -0.00 0.01 -0.15 0.07 0.00 -0.25 0.14 -0.00 25 1 0.00 0.00 0.01 0.00 -0.13 0.00 -0.02 0.52 -0.00 26 1 0.05 0.54 -0.02 0.10 -0.43 -0.02 -0.01 -0.00 0.02 27 1 -0.05 -0.54 -0.02 0.10 -0.43 0.02 -0.01 -0.00 -0.02 49 50 51 A' A' A' Frequencies -- 1396.2230 1412.0940 1427.3403 Red. masses -- 1.3129 1.5427 1.4413 Frc consts -- 1.5080 1.8125 1.7301 IR Inten -- 3.7064 50.7513 4.7961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.00 0.04 -0.11 0.00 0.01 -0.03 0.00 2 6 -0.01 0.04 -0.00 -0.04 0.13 -0.00 -0.02 0.06 -0.00 3 6 -0.01 0.03 0.00 0.01 -0.08 0.00 0.01 -0.07 -0.00 4 8 0.03 -0.02 -0.00 0.00 0.02 -0.00 -0.02 0.02 0.00 5 6 -0.03 -0.11 -0.00 0.00 0.03 0.00 0.04 0.10 -0.00 6 6 -0.06 -0.02 0.00 0.05 0.06 0.00 -0.05 -0.12 0.00 7 1 0.26 0.19 0.00 -0.32 -0.19 -0.00 0.43 0.20 -0.00 8 1 0.13 0.17 -0.12 -0.10 -0.27 0.11 0.05 0.43 -0.07 9 1 0.13 0.17 0.12 -0.10 -0.27 -0.11 0.05 0.43 0.07 10 1 0.03 0.51 -0.06 -0.03 -0.13 0.02 -0.02 -0.37 0.06 11 1 0.03 0.51 0.06 -0.03 -0.13 -0.02 -0.02 -0.37 -0.06 12 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 13 1 0.05 -0.13 -0.02 0.08 -0.35 -0.02 0.01 -0.14 0.00 14 1 0.05 -0.13 0.02 0.08 -0.35 0.02 0.01 -0.14 -0.00 15 6 0.01 0.02 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 16 6 0.00 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 -0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 19 6 0.01 -0.02 -0.00 0.01 -0.03 0.00 0.00 -0.01 -0.00 20 6 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 21 1 -0.10 0.05 0.00 -0.08 0.05 0.00 -0.02 0.01 0.00 22 1 -0.01 0.11 0.00 -0.00 0.12 0.00 0.00 0.03 0.00 23 1 0.09 0.06 0.00 0.12 0.08 -0.00 0.03 0.02 -0.00 24 1 0.13 -0.07 -0.00 0.15 -0.08 -0.00 0.04 -0.02 -0.00 25 1 0.02 -0.13 -0.00 0.02 -0.13 -0.00 0.01 -0.03 0.00 26 1 -0.06 0.22 0.04 -0.12 0.31 0.08 -0.05 0.09 0.04 27 1 -0.06 0.22 -0.04 -0.12 0.31 -0.08 -0.05 0.09 -0.04 52 53 54 A' A' A' Frequencies -- 1469.1881 1482.6552 1487.4265 Red. masses -- 1.0832 1.2827 1.6735 Frc consts -- 1.3775 1.6614 2.1814 IR Inten -- 10.1951 17.3208 10.0130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 -0.07 -0.06 -0.00 -0.03 0.03 0.00 2 6 -0.07 -0.02 0.00 -0.03 0.02 0.00 -0.02 -0.00 0.00 3 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 11 1 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 12 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.52 0.10 -0.43 0.12 -0.03 -0.09 0.09 0.01 -0.08 14 1 0.52 0.10 0.43 0.12 -0.03 0.09 0.09 0.01 0.08 15 6 0.01 -0.00 -0.00 0.05 0.04 -0.00 -0.09 -0.08 0.00 16 6 -0.00 -0.00 0.00 -0.04 0.02 -0.00 0.07 -0.02 -0.00 17 6 0.00 -0.00 0.00 0.03 -0.05 0.00 -0.06 0.09 -0.00 18 6 -0.00 -0.00 -0.00 0.04 0.02 0.00 -0.08 -0.05 0.00 19 6 -0.00 0.01 -0.00 -0.03 0.05 -0.00 0.07 -0.08 0.00 20 6 0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.02 0.08 -0.00 21 1 -0.03 0.01 -0.00 -0.06 -0.02 -0.00 0.22 -0.02 0.00 22 1 -0.00 -0.01 0.00 -0.01 -0.19 -0.00 0.05 0.29 -0.00 23 1 -0.01 -0.01 -0.00 -0.19 -0.14 0.00 0.39 0.27 0.00 24 1 -0.01 0.00 -0.00 -0.14 0.03 -0.00 0.31 -0.08 0.00 25 1 -0.00 -0.00 -0.00 -0.03 -0.12 0.00 0.07 0.11 -0.00 26 1 -0.12 -0.06 0.10 0.45 0.21 -0.39 0.37 -0.04 -0.28 27 1 -0.12 -0.06 -0.10 0.45 0.21 0.39 0.37 -0.04 0.28 55 56 57 A" A' A' Frequencies -- 1487.4743 1498.6976 1518.2855 Red. masses -- 1.0385 1.0477 1.0839 Frc consts -- 1.3538 1.3865 1.4722 IR Inten -- 7.3328 3.3426 6.7599 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 0.01 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 5 6 0.00 0.00 -0.02 0.03 0.03 0.00 -0.07 0.02 -0.00 6 6 -0.00 -0.00 -0.05 -0.04 0.01 0.00 -0.02 0.01 0.00 7 1 0.00 0.00 0.71 -0.25 -0.14 -0.00 -0.15 -0.08 -0.00 8 1 -0.11 0.48 0.05 0.46 -0.08 -0.35 0.25 -0.03 -0.19 9 1 0.11 -0.48 0.05 0.46 -0.08 0.35 0.25 -0.03 0.19 10 1 -0.04 -0.02 0.00 -0.28 -0.03 0.21 0.48 -0.12 -0.37 11 1 0.04 0.02 0.00 -0.28 -0.03 -0.21 0.48 -0.12 0.37 12 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 0.00 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 26 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 27 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 58 59 60 A' A' A' Frequencies -- 1534.5126 1621.1359 1644.3771 Red. masses -- 2.1586 5.1294 5.2993 Frc consts -- 2.9948 7.9424 8.4425 IR Inten -- 13.6801 2.2594 11.7028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 0.03 -0.00 -0.01 0.02 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 8 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.02 -0.01 -0.02 0.02 -0.02 -0.02 -0.01 0.00 0.01 14 1 0.02 -0.01 0.02 0.02 -0.02 0.02 -0.01 0.00 -0.01 15 6 -0.07 0.11 0.00 -0.24 -0.14 -0.00 0.14 -0.17 -0.00 16 6 -0.04 -0.12 -0.00 0.09 0.17 0.00 -0.10 0.29 -0.00 17 6 0.16 -0.03 -0.00 -0.18 -0.07 -0.00 0.21 -0.19 0.00 18 6 -0.08 0.07 -0.00 0.28 0.21 -0.00 -0.07 0.12 0.00 19 6 -0.01 -0.14 -0.00 -0.13 -0.19 0.00 0.09 -0.25 0.00 20 6 0.11 0.00 0.00 0.21 0.02 0.00 -0.23 0.18 0.00 21 1 -0.36 0.25 -0.00 -0.26 0.27 -0.00 0.39 -0.12 -0.00 22 1 -0.07 0.47 0.00 -0.19 0.21 -0.00 0.04 0.32 -0.00 23 1 -0.03 0.13 0.00 -0.42 -0.27 -0.00 -0.11 0.11 -0.00 24 1 -0.40 0.26 -0.00 0.06 -0.20 -0.00 -0.34 0.07 0.00 25 1 -0.10 0.45 0.00 0.12 -0.24 0.00 -0.05 -0.43 0.00 26 1 0.06 0.00 -0.04 0.09 -0.10 -0.04 -0.06 0.02 0.04 27 1 0.06 0.00 0.04 0.09 -0.10 0.04 -0.06 0.02 -0.04 61 62 63 A' A' A' Frequencies -- 1779.0362 3029.5419 3035.6445 Red. masses -- 11.5237 1.0602 1.0349 Frc consts -- 21.4888 5.7330 5.6188 IR Inten -- 230.5072 1.4880 18.0712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.01 -0.00 0.00 0.00 -0.00 2 6 -0.05 0.02 0.00 0.04 0.01 0.00 0.00 -0.00 0.00 3 6 0.78 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.00 7 1 0.05 0.04 0.00 -0.00 0.01 0.00 -0.33 0.49 0.00 8 1 -0.02 -0.03 0.01 0.00 -0.00 0.01 0.33 -0.01 0.46 9 1 -0.02 -0.03 -0.01 0.00 -0.00 -0.01 0.33 -0.01 -0.46 10 1 0.00 0.13 0.04 0.01 0.00 0.01 -0.01 -0.00 -0.01 11 1 0.00 0.13 -0.04 0.01 0.00 -0.01 -0.01 -0.00 0.01 12 8 -0.50 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.15 0.12 0.08 -0.26 -0.05 -0.37 -0.00 -0.00 -0.00 14 1 -0.15 0.12 -0.08 -0.26 -0.05 0.37 -0.00 -0.00 0.00 15 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.04 -0.04 0.00 0.31 0.03 0.43 -0.01 -0.00 -0.01 27 1 0.04 -0.04 -0.00 0.31 0.03 -0.43 -0.01 -0.00 0.01 64 65 66 A' A" A' Frequencies -- 3038.4259 3049.1011 3051.2181 Red. masses -- 1.0600 1.1001 1.0578 Frc consts -- 5.7655 6.0261 5.8023 IR Inten -- 12.8603 0.8839 15.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 2 6 -0.05 -0.01 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.10 -0.00 8 1 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.00 -0.04 9 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.03 -0.00 0.04 10 1 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.39 0.02 0.58 11 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 0.39 0.02 -0.58 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.31 0.06 0.43 -0.25 -0.04 -0.32 0.02 0.00 0.03 14 1 0.31 0.06 -0.43 0.25 0.04 -0.32 0.02 0.00 -0.03 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 -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 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 1 0.27 0.03 0.37 0.35 0.03 0.45 0.01 0.00 0.01 27 1 0.27 0.03 -0.37 -0.35 -0.03 0.45 0.01 0.00 -0.01 67 68 69 A" A" A' Frequencies -- 3072.2582 3083.7923 3099.9925 Red. masses -- 1.1017 1.1069 1.1005 Frc consts -- 6.1270 6.2018 6.2313 IR Inten -- 12.7465 1.4576 25.0201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.01 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.05 0.07 -0.05 0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.43 0.66 -0.00 8 1 -0.00 0.00 -0.00 -0.23 0.00 -0.31 -0.23 -0.01 -0.35 9 1 0.00 -0.00 -0.00 0.23 -0.00 -0.31 -0.23 -0.01 0.35 10 1 -0.00 -0.00 -0.00 0.35 0.02 0.47 -0.06 -0.00 -0.08 11 1 0.00 0.00 -0.00 -0.35 -0.02 0.47 -0.06 -0.00 0.08 12 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.35 0.06 0.45 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.35 -0.06 0.45 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.00 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 26 1 0.25 0.03 0.32 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.25 -0.03 0.32 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 71 72 A" A' A' Frequencies -- 3111.3727 3149.5416 3160.0828 Red. masses -- 1.1057 1.0870 1.0864 Frc consts -- 6.3068 6.3529 6.3919 IR Inten -- 36.6690 6.7420 0.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.35 0.00 0.47 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.35 -0.00 0.47 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 0.23 0.02 0.31 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.23 -0.02 0.31 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.03 0.00 0.00 17 6 -0.00 -0.00 0.00 0.02 0.03 0.00 0.01 0.01 0.00 18 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.03 -0.03 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.06 -0.01 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 21 1 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.14 -0.27 0.00 22 1 0.00 0.00 -0.00 0.12 0.01 0.00 0.71 0.06 0.00 23 1 -0.00 0.00 -0.00 -0.10 0.14 -0.00 -0.29 0.42 0.00 24 1 0.00 0.00 -0.00 -0.19 -0.38 -0.00 -0.08 -0.16 0.00 25 1 -0.00 -0.00 -0.00 0.87 0.08 0.00 -0.30 -0.03 -0.00 26 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 27 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 73 74 75 A' A' A' Frequencies -- 3169.8325 3180.5515 3187.6750 Red. masses -- 1.0909 1.0925 1.0962 Frc consts -- 6.4582 6.5115 6.5627 IR Inten -- 16.8063 30.8209 8.7138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.03 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 17 6 -0.02 -0.05 -0.00 -0.02 -0.04 -0.00 0.01 0.03 -0.00 18 6 -0.02 0.03 -0.00 0.03 -0.04 -0.00 -0.03 0.04 0.00 19 6 -0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 20 6 0.01 0.02 -0.00 -0.03 -0.05 -0.00 -0.02 -0.05 -0.00 21 1 -0.14 -0.28 0.00 0.30 0.60 0.00 0.26 0.54 0.00 22 1 0.45 0.04 0.00 0.09 0.00 0.00 0.50 0.05 -0.00 23 1 0.21 -0.31 0.00 -0.30 0.43 0.00 0.30 -0.43 0.00 24 1 0.29 0.60 0.00 0.21 0.43 0.00 -0.14 -0.28 0.00 25 1 0.33 0.03 -0.00 0.14 0.01 0.00 -0.09 -0.01 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 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 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 178.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 663.381422 6716.600604 7335.716609 X -0.262508 0.964930 0.000000 Y 0.964930 0.262508 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) 0.13056 0.01290 0.01181 Rotational constants (GHZ): 2.72052 0.26870 0.24602 1 imaginary frequencies ignored. Zero-point vibrational energy 596273.0 (Joules/Mol) 142.51267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.70 78.39 97.11 99.51 207.99 (Kelvin) 254.04 296.80 312.61 375.18 446.48 550.75 595.46 683.24 704.48 817.63 857.11 917.49 1023.53 1033.34 1040.04 1149.73 1171.23 1180.57 1226.59 1268.59 1315.95 1366.14 1403.87 1430.23 1467.00 1487.89 1513.44 1514.08 1540.53 1601.32 1634.33 1695.19 1701.94 1709.64 1730.29 1738.97 1743.10 1862.04 1865.65 1904.99 1930.95 1961.85 2008.85 2031.69 2053.62 2113.83 2133.21 2140.08 2140.14 2156.29 2184.47 2207.82 2332.45 2365.89 2559.64 4358.84 4367.62 4371.62 4386.98 4390.02 4420.29 4436.89 4460.20 4476.57 4531.49 4546.65 4560.68 4576.10 4586.35 Zero-point correction= 0.227108 (Hartree/Particle) Thermal correction to Energy= 0.239317 Thermal correction to Enthalpy= 0.240261 Thermal correction to Gibbs Free Energy= 0.186372 Sum of electronic and zero-point Energies= -578.019875 Sum of electronic and thermal Energies= -578.007666 Sum of electronic and thermal Enthalpies= -578.006722 Sum of electronic and thermal Free Energies= -578.060611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 150.174 45.454 113.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 31.858 Vibrational 148.396 39.492 40.123 Vibration 1 0.593 1.986 6.937 Vibration 2 0.596 1.976 4.648 Vibration 3 0.598 1.970 4.225 Vibration 4 0.598 1.969 4.177 Vibration 5 0.616 1.909 2.743 Vibration 6 0.628 1.871 2.364 Vibration 7 0.641 1.831 2.076 Vibration 8 0.646 1.815 1.982 Vibration 9 0.669 1.745 1.657 Vibration 10 0.699 1.654 1.361 Vibration 11 0.752 1.507 1.028 Vibration 12 0.777 1.440 0.913 Vibration 13 0.832 1.306 0.724 Vibration 14 0.845 1.273 0.685 Vibration 15 0.924 1.100 0.508 Vibration 16 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.188364D-85 -85.725003 -197.389114 Total V=0 0.546405D+19 18.737515 43.144722 Vib (Bot) 0.985204-100 -100.006474 -230.273416 Vib (Bot) 1 0.120670D+02 1.081601 2.490477 Vib (Bot) 2 0.379240D+01 0.578915 1.333000 Vib (Bot) 3 0.305654D+01 0.485231 1.117285 Vib (Bot) 4 0.298220D+01 0.474536 1.092660 Vib (Bot) 5 0.140483D+01 0.147624 0.339916 Vib (Bot) 6 0.113886D+01 0.056469 0.130024 Vib (Bot) 7 0.964225D+00 -0.015822 -0.036431 Vib (Bot) 8 0.911416D+00 -0.040283 -0.092756 Vib (Bot) 9 0.744581D+00 -0.128088 -0.294934 Vib (Bot) 10 0.609236D+00 -0.215214 -0.495549 Vib (Bot) 11 0.471412D+00 -0.326599 -0.752023 Vib (Bot) 12 0.426243D+00 -0.370343 -0.852746 Vib (Bot) 13 0.353730D+00 -0.451328 -1.039220 Vib (Bot) 14 0.338734D+00 -0.470142 -1.082541 Vib (Bot) 15 0.271284D+00 -0.566576 -1.304591 Vib (Bot) 16 0.251755D+00 -0.599022 -1.379299 Vib (V=0) 0.285788D+05 4.456044 10.260420 Vib (V=0) 1 0.125774D+02 1.099591 2.531901 Vib (V=0) 2 0.432522D+01 0.636008 1.464463 Vib (V=0) 3 0.359717D+01 0.555961 1.280147 Vib (V=0) 4 0.352382D+01 0.547014 1.259546 Vib (V=0) 5 0.199116D+01 0.299105 0.688715 Vib (V=0) 6 0.174378D+01 0.241492 0.556056 Vib (V=0) 7 0.158615D+01 0.200345 0.461312 Vib (V=0) 8 0.153956D+01 0.187396 0.431495 Vib (V=0) 9 0.139688D+01 0.145160 0.334244 Vib (V=0) 10 0.128814D+01 0.109964 0.253201 Vib (V=0) 11 0.118719D+01 0.074520 0.171589 Vib (V=0) 12 0.115703D+01 0.063343 0.145853 Vib (V=0) 13 0.111247D+01 0.046290 0.106587 Vib (V=0) 14 0.110394D+01 0.042945 0.098883 Vib (V=0) 15 0.106885D+01 0.028918 0.066587 Vib (V=0) 16 0.105980D+01 0.025226 0.058084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.934216D+08 7.970447 18.352634 Rotational 0.204655D+07 6.311023 14.531668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124562 -0.000000000 0.000007650 2 6 -0.000023915 0.000000000 -0.000043858 3 6 0.000064289 -0.000000000 0.000197232 4 8 -0.000050528 0.000000000 -0.000080852 5 6 0.000133249 0.000000000 0.000029793 6 6 -0.000026254 0.000000000 -0.000007344 7 1 0.000002787 0.000000000 -0.000005353 8 1 0.000003604 -0.000002362 0.000000921 9 1 0.000003604 0.000002362 0.000000921 10 1 -0.000027857 0.000018416 0.000002748 11 1 -0.000027857 -0.000018416 0.000002748 12 8 0.000024516 0.000000000 -0.000053295 13 1 -0.000018451 -0.000019384 0.000000053 14 1 -0.000018451 0.000019384 0.000000053 15 6 0.000049510 0.000000000 -0.000062820 16 6 -0.000090225 0.000000000 -0.000026336 17 6 0.000068638 -0.000000000 0.000027627 18 6 -0.000004963 -0.000000000 0.000060767 19 6 -0.000015413 0.000000000 -0.000040241 20 6 0.000013902 -0.000000000 0.000007846 21 1 0.000000436 0.000000000 -0.000008470 22 1 0.000005274 -0.000000000 0.000006495 23 1 0.000005392 0.000000000 -0.000015116 24 1 -0.000010096 -0.000000000 -0.000001389 25 1 0.000003919 -0.000000000 0.000008362 26 1 0.000029725 0.000012560 -0.000004071 27 1 0.000029725 -0.000012560 -0.000004071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197232 RMS 0.000039443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120118 RMS 0.000021588 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 --- -0.00014 0.00038 0.00237 0.00272 0.00313 Eigenvalues --- 0.01574 0.01681 0.01724 0.02057 0.02088 Eigenvalues --- 0.02315 0.02409 0.02584 0.02804 0.02899 Eigenvalues --- 0.03471 0.03859 0.04145 0.04244 0.04339 Eigenvalues --- 0.04485 0.04661 0.05111 0.06107 0.07633 Eigenvalues --- 0.08473 0.09420 0.10585 0.10920 0.11529 Eigenvalues --- 0.11957 0.12017 0.12347 0.12429 0.12834 Eigenvalues --- 0.13403 0.13911 0.16527 0.18315 0.19304 Eigenvalues --- 0.19529 0.19588 0.19823 0.21510 0.23005 Eigenvalues --- 0.23486 0.23817 0.24666 0.28473 0.29013 Eigenvalues --- 0.29975 0.31251 0.32259 0.32453 0.32749 Eigenvalues --- 0.33015 0.33480 0.33511 0.33625 0.33746 Eigenvalues --- 0.34291 0.34696 0.35054 0.35420 0.35458 Eigenvalues --- 0.35700 0.36005 0.36510 0.40632 0.41737 Eigenvalues --- 0.43564 0.45800 0.46122 0.50352 0.85291 Eigenvalue 1 is -1.37D-04 should be greater than 0.000000 Eigenvector: D11 D13 D15 D10 D12 1 0.38079 0.37986 0.37986 0.35225 0.35132 D14 D21 D19 D1 D4 1 0.35132 -0.12177 -0.12177 -0.11630 -0.11543 Angle between quadratic step and forces= 41.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028584 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.84D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88048 0.00005 0.00000 0.00013 0.00013 2.88061 R2 2.86633 -0.00001 0.00000 -0.00012 -0.00012 2.86621 R3 2.06692 0.00001 0.00000 0.00004 0.00004 2.06697 R4 2.06692 0.00001 0.00000 0.00004 0.00004 2.06697 R5 2.86012 0.00012 0.00000 0.00041 0.00041 2.86053 R6 2.06765 -0.00001 0.00000 -0.00001 -0.00001 2.06764 R7 2.06765 -0.00001 0.00000 -0.00001 -0.00001 2.06764 R8 2.54951 -0.00006 0.00000 -0.00031 -0.00031 2.54920 R9 2.27934 0.00005 0.00000 0.00011 0.00011 2.27945 R10 2.73721 0.00007 0.00000 0.00040 0.00040 2.73761 R11 2.85894 -0.00001 0.00000 -0.00008 -0.00008 2.85886 R12 2.06225 -0.00003 0.00000 -0.00011 -0.00011 2.06214 R13 2.06225 -0.00003 0.00000 -0.00011 -0.00011 2.06214 R14 2.06420 0.00000 0.00000 0.00001 0.00001 2.06421 R15 2.06259 -0.00000 0.00000 -0.00002 -0.00002 2.06258 R16 2.06259 -0.00000 0.00000 -0.00002 -0.00002 2.06258 R17 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R18 2.63600 -0.00001 0.00000 0.00001 0.00001 2.63601 R19 2.62255 -0.00006 0.00000 -0.00016 -0.00016 2.62239 R20 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R21 2.63256 0.00001 0.00000 0.00005 0.00005 2.63262 R22 2.04819 0.00000 0.00000 0.00001 0.00001 2.04820 R23 2.62285 -0.00004 0.00000 -0.00012 -0.00012 2.62273 R24 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R25 2.63500 -0.00000 0.00000 0.00002 0.00002 2.63502 R26 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R27 2.04611 -0.00001 0.00000 -0.00004 -0.00004 2.04607 A1 2.02451 -0.00001 0.00000 0.00008 0.00008 2.02459 A2 1.89824 -0.00000 0.00000 -0.00009 -0.00009 1.89815 A3 1.89824 -0.00000 0.00000 -0.00009 -0.00009 1.89815 A4 1.90057 0.00002 0.00000 0.00023 0.00023 1.90080 A5 1.90057 0.00002 0.00000 0.00023 0.00023 1.90080 A6 1.83206 -0.00002 0.00000 -0.00041 -0.00042 1.83164 A7 1.96684 0.00004 0.00000 0.00018 0.00018 1.96703 A8 1.94861 -0.00001 0.00000 -0.00006 -0.00006 1.94855 A9 1.94861 -0.00001 0.00000 -0.00006 -0.00006 1.94855 A10 1.87389 -0.00000 0.00000 0.00010 0.00010 1.87399 A11 1.87389 -0.00000 0.00000 0.00010 0.00010 1.87399 A12 1.84556 -0.00001 0.00000 -0.00028 -0.00028 1.84527 A13 1.93265 0.00005 0.00000 0.00025 0.00025 1.93290 A14 2.19475 -0.00006 0.00000 -0.00036 -0.00036 2.19439 A15 2.15578 0.00000 0.00000 0.00011 0.00011 2.15589 A16 2.02871 -0.00001 0.00000 -0.00006 -0.00006 2.02865 A17 1.87944 -0.00000 0.00000 -0.00010 -0.00010 1.87935 A18 1.89472 -0.00001 0.00000 -0.00021 -0.00021 1.89451 A19 1.89472 -0.00001 0.00000 -0.00021 -0.00021 1.89451 A20 1.95627 0.00001 0.00000 0.00015 0.00015 1.95642 A21 1.95627 0.00001 0.00000 0.00015 0.00015 1.95642 A22 1.88083 0.00000 0.00000 0.00018 0.00018 1.88102 A23 1.91342 -0.00001 0.00000 -0.00010 -0.00010 1.91332 A24 1.93856 0.00000 0.00000 0.00004 0.00004 1.93860 A25 1.93856 0.00000 0.00000 0.00004 0.00004 1.93860 A26 1.88969 0.00000 0.00000 -0.00002 -0.00002 1.88968 A27 1.88969 0.00000 0.00000 -0.00002 -0.00002 1.88968 A28 1.89255 -0.00000 0.00000 0.00004 0.00004 1.89260 A29 2.06749 0.00009 0.00000 0.00040 0.00040 2.06789 A30 2.15810 -0.00008 0.00000 -0.00034 -0.00034 2.15776 A31 2.05759 -0.00001 0.00000 -0.00006 -0.00006 2.05753 A32 2.11738 -0.00000 0.00000 -0.00002 -0.00002 2.11737 A33 2.08006 -0.00001 0.00000 -0.00007 -0.00007 2.07999 A34 2.08574 0.00001 0.00000 0.00009 0.00009 2.08583 A35 2.09676 0.00001 0.00000 0.00008 0.00008 2.09683 A36 2.09037 0.00000 0.00000 0.00007 0.00007 2.09044 A37 2.09606 -0.00002 0.00000 -0.00014 -0.00014 2.09591 A38 2.08162 0.00000 0.00000 -0.00001 -0.00001 2.08160 A39 2.10051 -0.00002 0.00000 -0.00017 -0.00017 2.10035 A40 2.10106 0.00002 0.00000 0.00018 0.00018 2.10124 A41 2.10113 -0.00001 0.00000 -0.00006 -0.00006 2.10106 A42 2.09572 0.00001 0.00000 0.00013 0.00013 2.09584 A43 2.08634 -0.00000 0.00000 -0.00006 -0.00006 2.08628 A44 2.11190 0.00001 0.00000 0.00008 0.00008 2.11198 A45 2.10057 -0.00001 0.00000 -0.00003 -0.00003 2.10055 A46 2.07072 -0.00000 0.00000 -0.00006 -0.00006 2.07066 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03093 0.00001 0.00000 0.00022 0.00022 -1.03071 D3 1.03093 -0.00001 0.00000 -0.00022 -0.00022 1.03071 D4 0.99306 -0.00001 0.00000 -0.00029 -0.00029 0.99276 D5 3.10372 0.00000 0.00000 -0.00007 -0.00007 3.10364 D6 -1.11761 -0.00003 0.00000 -0.00051 -0.00051 -1.11812 D7 -0.99306 0.00001 0.00000 0.00029 0.00029 -0.99276 D8 1.11761 0.00003 0.00000 0.00051 0.00051 1.11812 D9 -3.10372 -0.00000 0.00000 0.00007 0.00007 -3.10364 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99428 0.00000 0.00000 0.00013 0.00013 -0.99415 D13 2.14732 0.00000 0.00000 0.00013 0.00013 2.14744 D14 0.99428 -0.00000 0.00000 -0.00013 -0.00013 0.99415 D15 -2.14732 -0.00000 0.00000 -0.00013 -0.00013 -2.14744 D16 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.98879 -0.00001 0.00000 -0.00012 -0.00012 0.98867 D19 -2.15280 -0.00001 0.00000 -0.00012 -0.00012 -2.15292 D20 -0.98879 0.00001 0.00000 0.00012 0.00012 -0.98867 D21 2.15280 0.00001 0.00000 0.00012 0.00012 2.15292 D22 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -1.02002 0.00000 0.00000 0.00001 0.00001 -1.02002 D26 1.02002 -0.00000 0.00000 -0.00001 -0.00001 1.02002 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.05394 -0.00000 0.00000 -0.00006 -0.00006 -1.05400 D29 1.05394 0.00000 0.00000 0.00006 0.00006 1.05400 D30 1.05881 0.00001 0.00000 0.00023 0.00023 1.05904 D31 -3.13672 0.00001 0.00000 0.00017 0.00017 -3.13655 D32 -1.02884 0.00001 0.00000 0.00028 0.00028 -1.02856 D33 -1.05881 -0.00001 0.00000 -0.00023 -0.00023 -1.05904 D34 1.02884 -0.00001 0.00000 -0.00028 -0.00028 1.02856 D35 3.13672 -0.00001 0.00000 -0.00017 -0.00017 3.13655 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D45 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D53 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D56 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.624019D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5243 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5168 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5135 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0942 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3491 -DE/DX = -0.0001 ! ! R9 R(3,12) 1.2062 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.4485 -DE/DX = 0.0001 ! ! R11 R(5,6) 1.5129 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0913 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0915 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3949 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3878 -DE/DX = -0.0001 ! ! R20 R(16,25) 1.0853 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3931 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0839 -DE/DX = 0.0 ! ! R23 R(18,19) 1.388 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3944 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0839 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,15) 115.9957 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.761 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.761 -DE/DX = 0.0 ! ! A4 A(15,1,26) 108.8947 -DE/DX = 0.0 ! ! A5 A(15,1,27) 108.8947 -DE/DX = 0.0 ! ! A6 A(26,1,27) 104.9693 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6918 -DE/DX = 0.0 ! ! A8 A(1,2,13) 111.6471 -DE/DX = 0.0 ! ! A9 A(1,2,14) 111.6471 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.3662 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.3662 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.7427 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.733 -DE/DX = 0.0001 ! ! A14 A(2,3,12) 125.75 -DE/DX = -0.0001 ! ! A15 A(4,3,12) 123.517 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.2367 -DE/DX = 0.0 ! ! A17 A(4,5,6) 107.6842 -DE/DX = 0.0 ! ! A18 A(4,5,10) 108.5596 -DE/DX = 0.0 ! ! A19 A(4,5,11) 108.5596 -DE/DX = 0.0 ! ! A20 A(6,5,10) 112.0859 -DE/DX = 0.0 ! ! A21 A(6,5,11) 112.0859 -DE/DX = 0.0 ! ! A22 A(10,5,11) 107.7639 -DE/DX = 0.0 ! ! A23 A(5,6,7) 109.6306 -DE/DX = 0.0 ! ! A24 A(5,6,8) 111.0715 -DE/DX = 0.0 ! ! A25 A(5,6,9) 111.0715 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.2714 -DE/DX = 0.0 ! ! A27 A(7,6,9) 108.2714 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.4354 -DE/DX = 0.0 ! ! A29 A(1,15,16) 118.4585 -DE/DX = 0.0001 ! ! A30 A(1,15,20) 123.6502 -DE/DX = -0.0001 ! ! A31 A(16,15,20) 117.8913 -DE/DX = 0.0 ! ! A32 A(15,16,17) 121.3171 -DE/DX = 0.0 ! ! A33 A(15,16,25) 119.1787 -DE/DX = 0.0 ! ! A34 A(17,16,25) 119.5042 -DE/DX = 0.0 ! ! A35 A(16,17,18) 120.1352 -DE/DX = 0.0 ! ! A36 A(16,17,24) 119.7696 -DE/DX = 0.0 ! ! A37 A(18,17,24) 120.0952 -DE/DX = 0.0 ! ! A38 A(17,18,19) 119.2678 -DE/DX = 0.0 ! ! A39 A(17,18,23) 120.3505 -DE/DX = 0.0 ! ! A40 A(19,18,23) 120.3817 -DE/DX = 0.0 ! ! A41 A(18,19,20) 120.3858 -DE/DX = 0.0 ! ! A42 A(18,19,22) 120.0758 -DE/DX = 0.0 ! ! A43 A(20,19,22) 119.5384 -DE/DX = 0.0 ! ! A44 A(15,20,19) 121.0028 -DE/DX = 0.0 ! ! A45 A(15,20,21) 120.3539 -DE/DX = 0.0 ! ! A46 A(19,20,21) 118.6434 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -59.068 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 59.068 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 56.8979 -DE/DX = 0.0 ! ! D5 D(26,1,2,13) 177.8299 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) -64.0341 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -56.8979 -DE/DX = 0.0 ! ! D8 D(27,1,2,13) 64.0341 -DE/DX = 0.0 ! ! D9 D(27,1,2,14) -177.8299 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) 0.0 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -56.9679 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 123.0321 -DE/DX = 0.0 ! ! D14 D(27,1,15,16) 56.9679 -DE/DX = 0.0 ! ! D15 D(27,1,15,20) -123.0321 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 56.6534 -DE/DX = 0.0 ! ! D19 D(13,2,3,12) -123.3466 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -56.6534 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 123.3466 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,10) -58.4431 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 58.4431 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,8) -60.3864 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 60.3864 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 60.6654 -DE/DX = 0.0 ! ! D31 D(10,5,6,8) -179.7209 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -58.9482 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) -60.6654 -DE/DX = 0.0 ! ! D34 D(11,5,6,8) 58.9482 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) 179.7209 -DE/DX = 0.0 ! ! D36 D(1,15,16,17) 180.0 -DE/DX = 0.0 ! ! D37 D(1,15,16,25) 0.0 -DE/DX = 0.0 ! ! D38 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D39 D(20,15,16,25) 180.0 -DE/DX = 0.0 ! ! D40 D(1,15,20,19) 180.0 -DE/DX = 0.0 ! ! D41 D(1,15,20,21) 0.0 -DE/DX = 0.0 ! ! D42 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D43 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D45 D(15,16,17,24) 180.0 -DE/DX = 0.0 ! ! D46 D(25,16,17,18) 180.0 -DE/DX = 0.0 ! ! D47 D(25,16,17,24) 0.0 -DE/DX = 0.0 ! ! D48 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D49 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D50 D(24,17,18,19) 180.0 -DE/DX = 0.0 ! ! D51 D(24,17,18,23) 0.0 -DE/DX = 0.0 ! ! D52 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D53 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D54 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D56 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D58 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D59 D(22,19,20,21) 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 0.716554D+00 0.182130D+01 0.607519D+01 x -0.179382D+00 -0.455944D+00 -0.152087D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.693737D+00 0.176330D+01 0.588175D+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 0.136495D+03 0.202264D+02 0.225049D+02 aniso 0.808002D+02 0.119734D+02 0.133222D+02 xx 0.162860D+03 0.241334D+02 0.268521D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.893531D+02 0.132408D+02 0.147323D+02 zx 0.223979D+02 0.331902D+01 0.369291D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157271D+03 0.233051D+02 0.259304D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01736761 0.00000000 0.19256519 6 1.03203499 0.00000000 2.87508310 6 3.89139001 0.00000000 2.94128740 8 4.73851612 0.00000000 5.34594845 6 7.45629613 0.00000001 5.67147344 6 7.99465711 0.00000001 8.47926446 1 10.03468477 0.00000001 8.79422293 1 7.20024074 1.67326703 9.38666141 1 7.20024074 -1.67326702 9.38666141 1 8.22971341 -1.66589684 4.73365603 1 8.22971340 1.66589685 4.73365603 8 5.26555597 0.00000000 1.12275477 1 0.38994168 1.64850124 3.94528947 1 0.38994169 -1.64850124 3.94528947 6 -2.87434198 -0.00000000 -0.03881849 6 -3.94322732 -0.00000000 -2.45907176 6 -6.54340769 -0.00000001 -2.80087730 6 -8.15053079 -0.00000001 -0.71579878 6 -7.12114773 -0.00000001 1.69661202 6 -4.50737214 -0.00000000 2.03040871 1 -3.76193617 -0.00000000 3.93589397 1 -8.34856516 -0.00000001 3.33637544 1 -10.18145780 -0.00000001 -0.97501405 1 -7.31996791 -0.00000001 -4.69614180 1 -2.70919119 -0.00000000 -4.09710885 1 0.73583212 -1.63946355 -0.81591099 1 0.73583212 1.63946356 -0.81591099 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.716554D+00 0.182130D+01 0.607519D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.716554D+00 0.182130D+01 0.607519D+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 0.136495D+03 0.202264D+02 0.225049D+02 aniso 0.808002D+02 0.119734D+02 0.133222D+02 xx 0.173367D+03 0.256904D+02 0.285844D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.893531D+02 0.132408D+02 0.147323D+02 zx 0.182357D+02 0.270225D+01 0.300666D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.146764D+03 0.217482D+02 0.241981D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C11H14O2\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C11H14O2 C11H12O2 UW Bootcamp hydrocinnamic acid\\0,1\ C,-0.0344078573,-0.0000000007,0.0963555993\C,0.1478645419,-0.000000012 4,1.609701196\C,1.6040192097,-0.000000013,2.0224108335\O,1.7194688077, -0.0000000236,3.3666063694\C,3.0687374075,-0.0000000253,3.8934179558\C 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O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 3 hours 57 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 19 minutes 46.9 seconds. File lengths (MBytes): RWF= 376 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:39:38 2021.