Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672920/Gau-7736.inp" -scrdir="/scratch/webmo-13362/672920/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7737. 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; --------------------------------- C10H12O3 ethyl 4-methoxycinnamate --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 H 13 B17 14 A16 15 D15 0 H 13 B18 14 A17 15 D16 0 O 11 B19 6 A18 5 D17 0 H 5 B20 4 A19 3 D18 0 H 4 B21 3 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.5 B12 1.5 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.275 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 120. A19 120. A20 120. A21 109.47122 A22 109.47122 A23 109.47122 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 180. D9 180. D10 180. D11 180. D12 -180. D13 -60. D14 60. D15 60. D16 -60. D17 0. D18 -180. D19 180. D20 -180. D21 -60. D22 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,23) 1.09 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,22) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,21) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.5 estimate D2E/DX2 ! ! R18 R(11,20) 1.275 estimate D2E/DX2 ! ! R19 R(12,13) 1.5 estimate D2E/DX2 ! ! R20 R(13,14) 1.54 estimate D2E/DX2 ! ! R21 R(13,18) 1.09 estimate D2E/DX2 ! ! R22 R(13,19) 1.09 estimate D2E/DX2 ! ! R23 R(14,15) 1.09 estimate D2E/DX2 ! ! R24 R(14,16) 1.09 estimate D2E/DX2 ! ! R25 R(14,17) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(23,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(23,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,22) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,22) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,21) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,21) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(6,11,20) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,20) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A31 A(12,13,18) 109.4712 estimate D2E/DX2 ! ! A32 A(12,13,19) 109.4712 estimate D2E/DX2 ! ! A33 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A34 A(14,13,19) 109.4712 estimate D2E/DX2 ! ! A35 A(18,13,19) 109.4712 estimate D2E/DX2 ! ! A36 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A37 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A38 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A39 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A40 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A41 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(23,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(24,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,22) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,22) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,21) 180.0 estimate D2E/DX2 ! ! D16 D(22,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(22,4,5,21) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(21,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(21,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(5,6,11,20) 0.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(7,6,11,20) 180.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D35 D(20,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D37 D(11,12,13,18) -60.0 estimate D2E/DX2 ! ! D38 D(11,12,13,19) 60.0 estimate D2E/DX2 ! ! D39 D(12,13,14,15) -180.0 estimate D2E/DX2 ! ! D40 D(12,13,14,16) -60.0 estimate D2E/DX2 ! ! D41 D(12,13,14,17) 60.0 estimate D2E/DX2 ! ! D42 D(18,13,14,15) 60.0 estimate D2E/DX2 ! ! D43 D(18,13,14,16) -180.0 estimate D2E/DX2 ! ! D44 D(18,13,14,17) -60.0 estimate D2E/DX2 ! ! D45 D(19,13,14,15) -60.0 estimate D2E/DX2 ! ! D46 D(19,13,14,16) 60.0 estimate D2E/DX2 ! ! D47 D(19,13,14,17) 180.0 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= 123 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 0.000000 1.537750 5 6 0 3.766344 0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 -0.000000 4.444500 12 8 0 5.100024 0.000000 5.944500 13 6 0 6.399062 -0.000000 6.694500 14 6 0 6.117658 0.000000 8.208571 15 1 0 7.061626 0.000000 8.753571 16 1 0 5.546087 0.889981 8.471895 17 1 0 5.546087 -0.889981 8.471895 18 1 0 6.970633 -0.889981 6.431176 19 1 0 6.970633 0.889981 6.431176 20 8 0 6.204206 -0.000000 3.807000 21 1 0 4.710312 0.000000 1.705000 22 1 0 2.532691 -0.000000 0.447750 23 1 0 -1.027662 0.000000 -0.363333 24 1 0 0.513831 0.889981 -0.363333 25 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 O 7.832453 6.764896 5.300643 5.100063 3.927853 13 C 9.260903 8.242016 6.764896 6.445222 5.165731 14 C 10.237499 9.079134 7.663137 7.573100 6.405720 15 H 11.246847 10.123283 8.689296 8.519350 7.290770 16 H 10.164849 8.953126 7.585610 7.612818 6.532345 17 H 10.164849 8.953126 7.585610 7.612818 6.532345 18 H 9.525850 8.584771 7.102203 6.665809 5.342449 19 H 9.525850 8.584771 7.102203 6.665809 5.342449 20 O 7.279109 6.619246 5.146350 4.316192 2.892649 21 H 5.009398 4.714771 3.454536 2.184034 1.090000 22 H 2.571965 2.742582 2.184034 1.090000 2.184034 23 H 1.090000 2.127933 3.499006 4.036116 5.460037 24 H 1.090000 2.127933 2.870214 2.912384 4.266195 25 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 O 2.632793 3.002962 4.427233 5.048783 2.609595 13 C 4.006445 4.502725 5.927111 6.531114 4.053608 14 C 5.107493 5.240068 6.616412 7.008574 4.507198 15 H 6.054407 6.291294 7.681431 8.095412 5.590063 16 H 5.193703 5.153740 6.468732 6.769164 4.340912 17 H 5.193703 5.153740 6.468732 6.769164 4.340912 18 H 4.319583 4.966596 6.368541 7.032016 4.625832 19 H 4.319583 4.966596 6.368541 7.032016 4.625832 20 O 2.441460 3.717006 4.906957 5.863663 4.033371 21 H 2.184034 3.454536 3.939000 5.029000 4.355242 22 H 3.454536 3.939000 3.454536 4.355242 5.029000 23 H 6.267902 5.936279 4.660218 4.786889 6.839787 24 H 5.260704 5.237476 4.208648 4.671149 6.242951 25 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 O 1.500000 0.000000 13 C 2.598076 1.500000 0.000000 14 C 3.899207 2.482257 1.540000 0.000000 15 H 4.734552 3.426188 2.163046 1.090000 0.000000 16 H 4.148609 2.716389 2.163046 1.090000 1.779963 17 H 4.148609 2.716389 2.163046 1.090000 1.779963 18 H 2.870214 2.127933 1.090000 2.163046 2.488748 19 H 2.870214 2.127933 1.090000 2.163046 2.488748 20 O 1.275000 2.405852 2.894067 4.402422 5.020332 21 H 2.767081 4.257374 5.267541 6.654101 7.430413 22 H 4.750285 6.066750 7.346476 8.548821 9.460334 23 H 7.788696 8.794162 10.245449 11.159442 12.188295 24 H 6.703767 7.849458 9.232606 10.279713 11.259824 25 H 6.703767 7.849458 9.232606 10.279713 11.259824 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 3.059760 2.488748 0.000000 19 H 2.488748 3.059760 1.779963 0.000000 20 O 4.794417 4.794417 2.875026 2.875026 0.000000 21 H 6.876151 6.876152 5.313930 5.313930 2.578783 22 H 8.617397 8.617397 7.502585 7.502585 4.976402 23 H 11.048417 11.048417 10.532338 10.532338 8.348149 24 H 10.167835 10.322458 9.540646 9.373135 7.110845 25 H 10.322458 10.167835 9.373135 9.540646 7.110845 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 6.099373 3.651571 0.000000 24 H 4.762407 2.350685 1.779963 0.000000 25 H 4.762407 2.350685 1.779963 1.779963 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -1.549814 4.858500 0.000000 2 8 0 -0.250776 4.108500 0.000000 3 6 0 -0.250776 2.608500 0.000000 4 6 0 -1.484429 1.896250 0.000000 5 6 0 -1.484429 0.471750 0.000000 6 6 0 -0.250776 -0.240500 0.000000 7 6 0 0.982877 0.471750 -0.000000 8 6 0 0.982877 1.896250 0.000000 9 1 0 1.926845 2.441250 0.000000 10 1 0 1.926845 -0.073250 -0.000000 11 6 0 -0.250776 -1.780500 -0.000000 12 8 0 1.048262 -2.530500 -0.000000 13 6 0 1.048262 -4.030500 -0.000000 14 6 0 2.500188 -4.543833 -0.000000 15 1 0 2.500188 -5.633833 -0.000000 16 1 0 3.014019 -4.180500 -0.889981 17 1 0 3.014019 -4.180500 0.889981 18 1 0 0.534431 -4.393833 0.889981 19 1 0 0.534431 -4.393833 -0.889981 20 8 0 -1.354959 -2.418000 -0.000000 21 1 0 -2.428397 -0.073250 0.000000 22 1 0 -2.428397 2.441250 0.000000 23 1 0 -1.350639 5.930148 0.000000 24 1 0 -2.121386 4.595176 -0.889981 25 1 0 -2.121386 4.595176 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4758442 0.2965497 0.2661652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 725.3233501548 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 2.01D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 7.78D-07 NBFU= 294 128 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') 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) = -614.108748790 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0065 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16331 -19.16088 -19.11963 -10.32446 -10.26801 Alpha occ. eigenvalues -- -10.23820 -10.23181 -10.21657 -10.20737 -10.20659 Alpha occ. eigenvalues -- -10.20216 -10.20174 -10.17240 -1.04780 -1.02148 Alpha occ. eigenvalues -- -0.98666 -0.86468 -0.77658 -0.76461 -0.75876 Alpha occ. eigenvalues -- -0.70867 -0.65015 -0.62614 -0.61457 -0.56847 Alpha occ. eigenvalues -- -0.53330 -0.50710 -0.48326 -0.47915 -0.46846 Alpha occ. eigenvalues -- -0.46453 -0.45871 -0.44476 -0.43218 -0.41637 Alpha occ. eigenvalues -- -0.41552 -0.40579 -0.39006 -0.38631 -0.37816 Alpha occ. eigenvalues -- -0.36734 -0.34598 -0.33916 -0.32437 -0.29746 Alpha occ. eigenvalues -- -0.27872 -0.27255 -0.24905 Alpha virt. eigenvalues -- -0.06806 -0.03822 -0.00500 0.00531 0.01411 Alpha virt. eigenvalues -- 0.01925 0.01943 0.02467 0.03473 0.04062 Alpha virt. eigenvalues -- 0.04105 0.04375 0.05048 0.05854 0.06394 Alpha virt. eigenvalues -- 0.07044 0.07647 0.07838 0.08471 0.08900 Alpha virt. eigenvalues -- 0.09291 0.10236 0.10466 0.10541 0.12021 Alpha virt. eigenvalues -- 0.12318 0.12728 0.13182 0.13643 0.13717 Alpha virt. eigenvalues -- 0.14395 0.14531 0.15378 0.15502 0.16547 Alpha virt. eigenvalues -- 0.16658 0.17113 0.18076 0.18430 0.18989 Alpha virt. eigenvalues -- 0.19406 0.19631 0.19944 0.19993 0.20768 Alpha virt. eigenvalues -- 0.20938 0.21358 0.21745 0.22086 0.22244 Alpha virt. eigenvalues -- 0.22806 0.23930 0.24398 0.24957 0.25806 Alpha virt. eigenvalues -- 0.26101 0.26674 0.26722 0.27422 0.27709 Alpha virt. eigenvalues -- 0.29259 0.29451 0.30266 0.30873 0.31264 Alpha virt. eigenvalues -- 0.31278 0.31539 0.32454 0.33786 0.34549 Alpha virt. eigenvalues -- 0.36349 0.37100 0.37823 0.38503 0.39871 Alpha virt. eigenvalues -- 0.40292 0.41178 0.43503 0.44037 0.44564 Alpha virt. eigenvalues -- 0.45795 0.47296 0.47347 0.48814 0.49411 Alpha virt. eigenvalues -- 0.49504 0.50318 0.51321 0.51552 0.52442 Alpha virt. eigenvalues -- 0.52753 0.53857 0.56600 0.57147 0.57385 Alpha virt. eigenvalues -- 0.57556 0.58088 0.58530 0.59204 0.59205 Alpha virt. eigenvalues -- 0.60332 0.61112 0.61540 0.62084 0.63208 Alpha virt. eigenvalues -- 0.63252 0.63744 0.64869 0.65497 0.66341 Alpha virt. eigenvalues -- 0.67003 0.67798 0.68248 0.69740 0.70491 Alpha virt. eigenvalues -- 0.70552 0.70954 0.71682 0.72777 0.73662 Alpha virt. eigenvalues -- 0.74292 0.74638 0.76484 0.78684 0.79439 Alpha virt. eigenvalues -- 0.80920 0.80971 0.82221 0.82812 0.83530 Alpha virt. eigenvalues -- 0.84737 0.85093 0.86505 0.88362 0.89646 Alpha virt. eigenvalues -- 0.89884 0.91087 0.93461 0.94477 0.96572 Alpha virt. eigenvalues -- 0.97549 0.99391 0.99506 1.02950 1.03383 Alpha virt. eigenvalues -- 1.04949 1.05626 1.06102 1.07354 1.11142 Alpha virt. eigenvalues -- 1.11275 1.13413 1.13767 1.14639 1.15111 Alpha virt. eigenvalues -- 1.15886 1.16804 1.18078 1.18683 1.19764 Alpha virt. eigenvalues -- 1.20471 1.21361 1.21744 1.22847 1.24485 Alpha virt. eigenvalues -- 1.24552 1.26101 1.28024 1.29278 1.30815 Alpha virt. eigenvalues -- 1.31643 1.32446 1.33208 1.33257 1.34939 Alpha virt. eigenvalues -- 1.36386 1.37093 1.41438 1.42544 1.43031 Alpha virt. eigenvalues -- 1.44510 1.45561 1.48751 1.50271 1.52720 Alpha virt. eigenvalues -- 1.53679 1.53774 1.55750 1.57547 1.60221 Alpha virt. eigenvalues -- 1.62163 1.62178 1.66450 1.67682 1.68080 Alpha virt. eigenvalues -- 1.69893 1.71540 1.72934 1.74033 1.75137 Alpha virt. eigenvalues -- 1.75636 1.76289 1.77734 1.81217 1.82248 Alpha virt. eigenvalues -- 1.83703 1.86571 1.87428 1.89893 1.94281 Alpha virt. eigenvalues -- 1.94538 1.97401 2.00348 2.05738 2.06566 Alpha virt. eigenvalues -- 2.12589 2.14099 2.14191 2.14609 2.18006 Alpha virt. eigenvalues -- 2.18035 2.20194 2.20490 2.21253 2.27490 Alpha virt. eigenvalues -- 2.29034 2.30166 2.31143 2.33037 2.35224 Alpha virt. eigenvalues -- 2.35831 2.37579 2.37837 2.38922 2.43106 Alpha virt. eigenvalues -- 2.45182 2.45551 2.51188 2.52886 2.56842 Alpha virt. eigenvalues -- 2.59448 2.60473 2.62101 2.62776 2.62984 Alpha virt. eigenvalues -- 2.66625 2.69518 2.72364 2.73224 2.73678 Alpha virt. eigenvalues -- 2.74663 2.76692 2.76875 2.79208 2.80293 Alpha virt. eigenvalues -- 2.81271 2.83302 2.85807 2.85830 2.89647 Alpha virt. eigenvalues -- 2.91438 2.99631 3.01358 3.02208 3.05865 Alpha virt. eigenvalues -- 3.08341 3.08547 3.10869 3.15116 3.15513 Alpha virt. eigenvalues -- 3.17405 3.20763 3.20944 3.23439 3.23534 Alpha virt. eigenvalues -- 3.26487 3.28053 3.28291 3.30093 3.31345 Alpha virt. eigenvalues -- 3.32117 3.34233 3.34788 3.35479 3.36033 Alpha virt. eigenvalues -- 3.36599 3.38635 3.40609 3.40737 3.41930 Alpha virt. eigenvalues -- 3.43480 3.44332 3.45129 3.47475 3.50591 Alpha virt. eigenvalues -- 3.51337 3.53830 3.53948 3.54526 3.55468 Alpha virt. eigenvalues -- 3.56078 3.57476 3.58253 3.58864 3.60439 Alpha virt. eigenvalues -- 3.63690 3.66867 3.67760 3.69901 3.71104 Alpha virt. eigenvalues -- 3.73962 3.76333 3.79663 3.81287 3.85958 Alpha virt. eigenvalues -- 3.86969 3.91979 3.94803 3.96682 3.98585 Alpha virt. eigenvalues -- 4.02817 4.03870 4.08727 4.12432 4.16363 Alpha virt. eigenvalues -- 4.16850 4.19345 4.19633 4.22819 4.24441 Alpha virt. eigenvalues -- 4.38067 4.41357 4.46507 4.55980 4.72535 Alpha virt. eigenvalues -- 4.75037 5.00339 5.02814 5.05974 5.13349 Alpha virt. eigenvalues -- 5.23672 5.31673 5.34401 5.59491 5.62319 Alpha virt. eigenvalues -- 5.91978 6.75953 6.86886 6.93115 6.93536 Alpha virt. eigenvalues -- 6.96554 6.99264 7.01297 7.04028 7.06997 Alpha virt. eigenvalues -- 7.20916 7.26535 7.38768 7.43951 7.48575 Alpha virt. eigenvalues -- 7.50179 23.66305 23.82723 23.88819 23.91583 Alpha virt. eigenvalues -- 23.92373 23.95407 24.00486 24.05357 24.07473 Alpha virt. eigenvalues -- 24.07973 49.98948 49.99269 50.00749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857873 0.183110 -0.053977 -0.178644 0.003764 -0.023660 2 O 0.183110 8.328803 0.638159 -0.019303 0.071129 -0.058598 3 C -0.053977 0.638159 7.108665 -0.310375 -0.022723 -0.783785 4 C -0.178644 -0.019303 -0.310375 7.942430 -0.937779 -0.854565 5 C 0.003764 0.071129 -0.022723 -0.937779 8.293247 1.919832 6 C -0.023660 -0.058598 -0.783785 -0.854565 1.919832 8.964659 7 C 0.038118 0.057939 0.840162 -0.900520 0.142545 -1.320833 8 C 0.092207 -0.626173 -0.960817 -0.396476 -1.656266 0.376227 9 H 0.000487 0.002989 -0.042452 0.039683 -0.009932 0.009508 10 H 0.000068 -0.000335 0.019741 -0.007275 0.006376 -0.052096 11 C -0.002727 -0.008366 -0.347307 1.018842 -1.754609 -2.312129 12 O 0.000041 -0.000005 0.016915 0.005359 -0.024316 -0.195983 13 C 0.000038 -0.000006 -0.003328 0.019643 -0.072460 -0.308573 14 C 0.000000 -0.000003 0.001329 -0.000726 -0.000722 -0.035240 15 H -0.000000 0.000000 -0.000018 0.000010 0.000204 0.001478 16 H 0.000000 -0.000000 0.000091 -0.000059 -0.000018 0.003675 17 H 0.000000 -0.000000 0.000091 -0.000059 -0.000018 0.003675 18 H 0.000000 -0.000000 0.000279 -0.000881 -0.001549 0.023375 19 H 0.000000 -0.000000 0.000279 -0.000881 -0.001549 0.023375 20 O 0.000067 -0.000004 0.004438 0.054299 -0.066473 -0.169471 21 H 0.000803 -0.000242 0.008110 -0.044322 0.389205 -0.044891 22 H 0.003962 -0.009714 -0.153927 0.445076 0.013653 0.040337 23 H 0.395530 -0.039480 0.029048 -0.016894 -0.005421 0.000829 24 H 0.414611 -0.026484 -0.057794 0.042140 0.020396 -0.000854 25 H 0.414611 -0.026484 -0.057794 0.042140 0.020396 -0.000854 7 8 9 10 11 12 1 C 0.038118 0.092207 0.000487 0.000068 -0.002727 0.000041 2 O 0.057939 -0.626173 0.002989 -0.000335 -0.008366 -0.000005 3 C 0.840162 -0.960817 -0.042452 0.019741 -0.347307 0.016915 4 C -0.900520 -0.396476 0.039683 -0.007275 1.018842 0.005359 5 C 0.142545 -1.656266 -0.009932 0.006376 -1.754609 -0.024316 6 C -1.320833 0.376227 0.009508 -0.052096 -2.312129 -0.195983 7 C 9.596740 -2.920102 -0.094234 0.463558 0.449490 0.077565 8 C -2.920102 11.374127 0.423966 -0.079982 0.487804 0.049108 9 H -0.094234 0.423966 0.554325 -0.004408 0.010439 0.000037 10 H 0.463558 -0.079982 -0.004408 0.528580 -0.012544 0.004999 11 C 0.449490 0.487804 0.010439 -0.012544 7.348863 0.177246 12 O 0.077565 0.049108 0.000037 0.004999 0.177246 8.366441 13 C 0.060500 0.004828 0.000149 -0.000941 0.027257 0.178081 14 C 0.019015 0.003248 0.000011 0.000793 0.073132 -0.067143 15 H -0.001082 0.000042 -0.000000 -0.000005 0.004275 0.009865 16 H -0.000339 -0.000514 0.000000 0.000010 -0.006500 -0.000616 17 H -0.000339 -0.000514 0.000000 0.000010 -0.006500 -0.000616 18 H -0.000806 -0.000764 0.000000 -0.000004 -0.024655 -0.033728 19 H -0.000806 -0.000764 0.000000 -0.000004 -0.024655 -0.033728 20 O 0.013689 0.013010 -0.000007 -0.000030 0.519902 -0.067937 21 H 0.036998 -0.022110 0.000083 -0.000310 0.011960 0.000800 22 H -0.011881 -0.001692 -0.000240 0.000071 0.008902 0.000019 23 H -0.000715 0.013258 -0.000051 -0.000000 0.000052 -0.000000 24 H -0.000181 -0.017571 0.000066 -0.000001 -0.000093 0.000000 25 H -0.000181 -0.017571 0.000066 -0.000001 -0.000093 0.000000 13 14 15 16 17 18 1 C 0.000038 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O -0.000006 -0.000003 0.000000 -0.000000 -0.000000 -0.000000 3 C -0.003328 0.001329 -0.000018 0.000091 0.000091 0.000279 4 C 0.019643 -0.000726 0.000010 -0.000059 -0.000059 -0.000881 5 C -0.072460 -0.000722 0.000204 -0.000018 -0.000018 -0.001549 6 C -0.308573 -0.035240 0.001478 0.003675 0.003675 0.023375 7 C 0.060500 0.019015 -0.001082 -0.000339 -0.000339 -0.000806 8 C 0.004828 0.003248 0.000042 -0.000514 -0.000514 -0.000764 9 H 0.000149 0.000011 -0.000000 0.000000 0.000000 0.000000 10 H -0.000941 0.000793 -0.000005 0.000010 0.000010 -0.000004 11 C 0.027257 0.073132 0.004275 -0.006500 -0.006500 -0.024655 12 O 0.178081 -0.067143 0.009865 -0.000616 -0.000616 -0.033728 13 C 5.150344 0.076531 -0.041596 -0.033759 -0.033759 0.430896 14 C 0.076531 5.250101 0.405189 0.415245 0.415245 -0.042286 15 H -0.041596 0.405189 0.552997 -0.026977 -0.026977 -0.003384 16 H -0.033759 0.415245 -0.026977 0.556879 -0.031537 0.007113 17 H -0.033759 0.415245 -0.026977 -0.031537 0.556879 -0.007792 18 H 0.430896 -0.042286 -0.003384 0.007113 -0.007792 0.567846 19 H 0.430896 -0.042286 -0.003384 -0.007792 0.007113 -0.042544 20 O -0.032669 0.008326 0.000306 -0.000130 -0.000130 -0.000246 21 H 0.001301 -0.000130 -0.000000 0.000000 0.000000 0.000003 22 H 0.000032 0.000002 -0.000000 0.000000 0.000000 -0.000000 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 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000067 0.000803 0.003962 0.395530 0.414611 2 O -0.000000 -0.000004 -0.000242 -0.009714 -0.039480 -0.026484 3 C 0.000279 0.004438 0.008110 -0.153927 0.029048 -0.057794 4 C -0.000881 0.054299 -0.044322 0.445076 -0.016894 0.042140 5 C -0.001549 -0.066473 0.389205 0.013653 -0.005421 0.020396 6 C 0.023375 -0.169471 -0.044891 0.040337 0.000829 -0.000854 7 C -0.000806 0.013689 0.036998 -0.011881 -0.000715 -0.000181 8 C -0.000764 0.013010 -0.022110 -0.001692 0.013258 -0.017571 9 H 0.000000 -0.000007 0.000083 -0.000240 -0.000051 0.000066 10 H -0.000004 -0.000030 -0.000310 0.000071 -0.000000 -0.000001 11 C -0.024655 0.519902 0.011960 0.008902 0.000052 -0.000093 12 O -0.033728 -0.067937 0.000800 0.000019 -0.000000 0.000000 13 C 0.430896 -0.032669 0.001301 0.000032 -0.000000 0.000000 14 C -0.042286 0.008326 -0.000130 0.000002 0.000000 -0.000000 15 H -0.003384 0.000306 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.007792 -0.000130 0.000000 0.000000 -0.000000 0.000000 17 H 0.007113 -0.000130 0.000000 0.000000 -0.000000 -0.000000 18 H -0.042544 -0.000246 0.000003 -0.000000 -0.000000 0.000000 19 H 0.567846 -0.000246 0.000003 -0.000000 -0.000000 -0.000000 20 O -0.000246 8.173020 0.007948 0.000010 -0.000000 -0.000000 21 H 0.000003 0.007948 0.525816 -0.004376 -0.000001 0.000028 22 H -0.000000 0.000010 -0.004376 0.572462 0.000039 -0.000713 23 H -0.000000 -0.000000 -0.000001 0.000039 0.531480 -0.026726 24 H -0.000000 -0.000000 0.000028 -0.000713 -0.026726 0.564763 25 H 0.000000 -0.000000 0.000028 -0.000713 -0.026726 -0.047876 25 1 C 0.414611 2 O -0.026484 3 C -0.057794 4 C 0.042140 5 C 0.020396 6 C -0.000854 7 C -0.000181 8 C -0.017571 9 H 0.000066 10 H -0.000001 11 C -0.000093 12 O 0.000000 13 C 0.000000 14 C -0.000000 15 H -0.000000 16 H -0.000000 17 H 0.000000 18 H -0.000000 19 H 0.000000 20 O -0.000000 21 H 0.000028 22 H -0.000713 23 H -0.026726 24 H -0.047876 25 H 0.564763 Mulliken charges: 1 1 C -0.146282 2 O -0.466933 3 C 0.126990 4 C 0.059136 5 C -0.326913 6 C 0.794562 7 C -0.544302 8 C -0.136509 9 H 0.109515 10 H 0.133730 11 C 0.362013 12 O -0.462408 13 C 0.146593 14 C -0.479629 15 H 0.129056 16 H 0.125230 17 H 0.125230 18 H 0.129124 19 H 0.129124 20 O -0.457672 21 H 0.133296 22 H 0.098691 23 H 0.145779 24 H 0.136290 25 H 0.136290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272076 2 O -0.466933 3 C 0.126990 4 C 0.157827 5 C -0.193617 6 C 0.794562 7 C -0.410573 8 C -0.026994 11 C 0.362013 12 O -0.462408 13 C 0.404841 14 C -0.100113 20 O -0.457672 Electronic spatial extent (au): = 4010.6291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2222 Y= 1.5584 Z= -0.0000 Tot= 1.5741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5422 YY= -63.5756 ZZ= -79.9323 XY= -16.2917 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5255 YY= 8.4411 ZZ= -7.9156 XY= -16.2917 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9614 YYY= -1.3839 ZZZ= -0.0000 XYY= -11.5041 XXY= 24.6586 XXZ= -0.0000 XZZ= 0.1741 YZZ= -8.0015 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.9102 YYYY= -3666.6265 ZZZZ= -107.1806 XXXY= 506.2441 XXXZ= -0.0000 YYYX= 197.1261 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -797.5343 XXZZ= -175.3029 YYZZ= -737.3246 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 176.7987 N-N= 7.253233501548D+02 E-N=-2.883495389469D+03 KE= 6.101196541655D+02 Symmetry A' KE= 5.845483208078D+02 Symmetry A" KE= 2.557133335775D+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 0.017801519 0.000000000 0.030859326 2 8 0.038419614 -0.000000000 0.013809737 3 6 -0.018293476 -0.000000000 -0.033295384 4 6 0.003418753 0.000000000 0.022850526 5 6 -0.020065838 0.000000000 0.007256743 6 6 0.001322606 0.000000000 0.025066595 7 6 -0.008034483 -0.000000000 -0.028175731 8 6 0.010035045 -0.000000000 -0.009126257 9 1 0.003997960 -0.000000000 -0.003861709 10 1 0.000104728 -0.000000000 -0.006310615 11 6 0.080089380 -0.000000001 -0.009796258 12 8 -0.004304348 -0.000000001 -0.049959727 13 6 -0.010246357 0.000000000 -0.007011005 14 6 -0.009764452 -0.000000000 -0.019732446 15 1 0.001055994 -0.000000000 -0.000693773 16 1 -0.000239613 -0.000287221 0.003111985 17 1 -0.000239613 0.000287221 0.003111985 18 1 -0.001378771 0.000692269 -0.005274362 19 1 -0.001378771 -0.000692269 -0.005274362 20 8 -0.078091376 0.000000002 0.051114465 21 1 -0.004581711 0.000000000 0.004449241 22 1 0.001885366 0.000000000 0.006986680 23 1 -0.000795162 0.000000000 0.010738178 24 1 -0.000358498 0.001286715 -0.000421916 25 1 -0.000358498 -0.001286715 -0.000421916 ------------------------------------------------------------------- Cartesian Forces: Max 0.080089380 RMS 0.018540339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093186412 RMS 0.017909143 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00281 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01291 0.01517 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05007 0.05720 0.05720 0.05774 Eigenvalues --- 0.09988 0.09988 0.10955 0.13589 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22065 0.22978 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.32377 0.32377 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 0.38396 0.38761 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-8.02874320D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.12322998 RMS(Int)= 0.00072816 Iteration 2 RMS(Cart)= 0.00141017 RMS(Int)= 0.00008685 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00008684 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008684 ClnCor: largest displacement from symmetrization is 1.10D-07 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04075 0.00000 -0.06895 -0.06895 2.76564 R2 2.05980 -0.00283 0.00000 -0.00452 -0.00452 2.05529 R3 2.05980 0.00102 0.00000 0.00163 0.00163 2.06143 R4 2.05980 0.00102 0.00000 0.00163 0.00163 2.06143 R5 2.83459 -0.07466 0.00000 -0.12632 -0.12632 2.70827 R6 2.69191 -0.02632 0.00000 -0.03617 -0.03616 2.65576 R7 2.69191 -0.03376 0.00000 -0.04644 -0.04642 2.64549 R8 2.69191 -0.03334 0.00000 -0.04569 -0.04569 2.64622 R9 2.05980 -0.00699 0.00000 -0.01115 -0.01115 2.04865 R10 2.69191 -0.02905 0.00000 -0.03975 -0.03977 2.65215 R11 2.05980 -0.00619 0.00000 -0.00988 -0.00988 2.04992 R12 2.69191 -0.02360 0.00000 -0.03234 -0.03235 2.65956 R13 2.91018 -0.04142 0.00000 -0.07747 -0.07747 2.83271 R14 2.69191 -0.03400 0.00000 -0.04672 -0.04672 2.64520 R15 2.05980 -0.00631 0.00000 -0.01007 -0.01007 2.04973 R16 2.05980 -0.00539 0.00000 -0.00861 -0.00861 2.05120 R17 2.83459 -0.08172 0.00000 -0.13826 -0.13826 2.69633 R18 2.40940 -0.09319 0.00000 -0.07706 -0.07706 2.33234 R19 2.83459 -0.03510 0.00000 -0.05938 -0.05938 2.77520 R20 2.91018 -0.01228 0.00000 -0.02298 -0.02298 2.88720 R21 2.05980 -0.00001 0.00000 -0.00002 -0.00002 2.05978 R22 2.05980 -0.00001 0.00000 -0.00002 -0.00002 2.05978 R23 2.05980 0.00057 0.00000 0.00091 0.00091 2.06071 R24 2.05980 0.00064 0.00000 0.00103 0.00103 2.06083 R25 2.05980 0.00064 0.00000 0.00103 0.00103 2.06083 A1 1.91063 -0.01725 0.00000 -0.05120 -0.05130 1.85933 A2 1.91063 0.00336 0.00000 0.01063 0.01049 1.92112 A3 1.91063 0.00336 0.00000 0.01063 0.01049 1.92112 A4 1.91063 0.00415 0.00000 0.00968 0.00958 1.92021 A5 1.91063 0.00415 0.00000 0.00968 0.00958 1.92021 A6 1.91063 0.00222 0.00000 0.01057 0.01039 1.92102 A7 2.09440 -0.02347 0.00000 -0.04857 -0.04857 2.04583 A8 2.09440 0.01247 0.00000 0.02578 0.02577 2.12016 A9 2.09440 -0.02046 0.00000 -0.04239 -0.04240 2.05199 A10 2.09440 0.00799 0.00000 0.01661 0.01663 2.11103 A11 2.09440 -0.00307 0.00000 -0.00664 -0.00662 2.08777 A12 2.09440 0.00348 0.00000 0.00884 0.00884 2.10323 A13 2.09440 -0.00041 0.00000 -0.00221 -0.00221 2.09218 A14 2.09440 -0.00209 0.00000 -0.00415 -0.00416 2.09024 A15 2.09440 0.00266 0.00000 0.00665 0.00666 2.10105 A16 2.09440 -0.00056 0.00000 -0.00251 -0.00250 2.09190 A17 2.09440 0.00162 0.00000 0.00391 0.00388 2.09828 A18 2.09440 -0.00718 0.00000 -0.01513 -0.01512 2.07928 A19 2.09440 0.00556 0.00000 0.01122 0.01124 2.10563 A20 2.09440 0.00126 0.00000 0.00320 0.00318 2.09758 A21 2.09440 -0.00074 0.00000 -0.00191 -0.00190 2.09250 A22 2.09440 -0.00052 0.00000 -0.00129 -0.00129 2.09311 A23 2.09440 -0.00571 0.00000 -0.01293 -0.01292 2.08148 A24 2.09440 0.00147 0.00000 0.00252 0.00252 2.09691 A25 2.09440 0.00424 0.00000 0.01041 0.01040 2.10480 A26 2.09440 -0.03144 0.00000 -0.06506 -0.06506 2.02933 A27 2.09440 0.02201 0.00000 0.04555 0.04555 2.13994 A28 2.09440 0.00943 0.00000 0.01951 0.01951 2.11391 A29 2.09440 -0.03425 0.00000 -0.07088 -0.07088 2.02351 A30 1.91063 -0.01282 0.00000 -0.03015 -0.03000 1.88063 A31 1.91063 0.00056 0.00000 -0.00511 -0.00491 1.90573 A32 1.91063 0.00056 0.00000 -0.00511 -0.00491 1.90573 A33 1.91063 0.00762 0.00000 0.02309 0.02285 1.93348 A34 1.91063 0.00762 0.00000 0.02309 0.02285 1.93348 A35 1.91063 -0.00354 0.00000 -0.00581 -0.00628 1.90436 A36 1.91063 -0.00333 0.00000 -0.01041 -0.01037 1.90026 A37 1.91063 0.00424 0.00000 0.01253 0.01249 1.92312 A38 1.91063 0.00424 0.00000 0.01253 0.01249 1.92312 A39 1.91063 -0.00101 0.00000 -0.00380 -0.00376 1.90687 A40 1.91063 -0.00101 0.00000 -0.00380 -0.00376 1.90687 A41 1.91063 -0.00314 0.00000 -0.00706 -0.00718 1.90345 D1 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D2 -1.04720 -0.00342 0.00000 -0.01299 -0.01305 -1.06025 D3 1.04720 0.00342 0.00000 0.01299 0.01305 1.06025 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D6 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -1.04720 0.00183 0.00000 0.00669 0.00678 -1.04041 D38 1.04720 -0.00183 0.00000 -0.00669 -0.00678 1.04041 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.04720 -0.00067 0.00000 -0.00335 -0.00340 -1.05059 D41 1.04720 0.00067 0.00000 0.00335 0.00340 1.05059 D42 1.04720 0.00250 0.00000 0.01058 0.01078 1.05798 D43 -3.14159 0.00182 0.00000 0.00723 0.00738 -3.13421 D44 -1.04720 0.00317 0.00000 0.01394 0.01418 -1.03302 D45 -1.04720 -0.00250 0.00000 -0.01058 -0.01078 -1.05798 D46 1.04720 -0.00317 0.00000 -0.01394 -0.01418 1.03302 D47 3.14159 -0.00182 0.00000 -0.00723 -0.00738 3.13421 Item Value Threshold Converged? Maximum Force 0.093186 0.000450 NO RMS Force 0.017909 0.000300 NO Maximum Displacement 0.364840 0.001800 NO RMS Displacement 0.122710 0.001200 NO Predicted change in Energy=-3.978743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124554 -0.000000 0.156512 2 8 0 0.100207 0.000000 1.619823 3 6 0 1.363600 0.000000 2.296411 4 6 0 2.576329 -0.000000 1.586240 5 6 0 3.788721 -0.000000 2.286958 6 6 0 3.782239 0.000000 3.690400 7 6 0 2.562893 0.000000 4.393189 8 6 0 1.348941 0.000000 3.696268 9 1 0 0.404630 0.000000 4.231496 10 1 0 2.564153 0.000000 5.477860 11 6 0 5.088211 0.000000 4.426230 12 8 0 5.010396 0.000000 5.850942 13 6 0 6.294031 0.000000 6.564380 14 6 0 5.994318 0.000000 8.062536 15 1 0 6.936889 0.000000 8.610902 16 1 0 5.421617 0.888158 8.331744 17 1 0 5.421617 -0.888158 8.331744 18 1 0 6.860175 -0.887993 6.283268 19 1 0 6.860175 0.887993 6.283268 20 8 0 6.178049 -0.000000 3.846954 21 1 0 4.731997 -0.000000 1.751272 22 1 0 2.579227 -0.000000 0.502143 23 1 0 -0.912804 0.000000 -0.170268 24 1 0 0.631394 0.893945 -0.209493 25 1 0 0.631394 -0.893945 -0.209493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463514 0.000000 3 C 2.472732 1.433155 0.000000 4 C 2.838190 2.476350 1.405367 0.000000 5 C 4.238504 3.748361 2.425139 1.400321 0.000000 6 C 5.085963 4.224292 2.791597 2.425223 1.403457 7 C 4.888244 3.708960 2.415529 2.806981 2.436979 8 C 3.745530 2.423007 1.399934 2.441045 2.817567 9 H 4.084598 2.629355 2.159671 3.422523 3.902987 10 H 5.853920 4.577715 3.400432 3.891639 3.417810 11 C 6.547395 5.723295 4.290554 3.791450 2.503030 12 O 7.503198 6.481691 5.092525 4.910434 3.767555 13 C 8.895123 7.925408 6.521097 6.213146 4.957108 14 C 9.846794 8.732073 7.395387 7.322914 6.182392 15 H 10.857468 9.778313 8.422253 8.268032 7.064222 16 H 9.781724 8.611395 7.326771 7.374708 6.324130 17 H 9.781724 8.611395 7.326771 7.374708 6.324130 18 H 9.148456 8.260352 6.848057 6.418873 5.117895 19 H 9.148456 8.260352 6.848057 6.418873 5.117895 20 O 7.089722 6.473043 5.057974 4.252436 2.853502 21 H 4.875632 4.633655 3.412224 2.161976 1.084771 22 H 2.478887 2.719329 2.167290 1.084100 2.156024 23 H 1.087610 2.056846 3.356564 3.906324 5.304931 24 H 1.090863 2.104208 2.759496 2.794023 4.123120 25 H 1.090863 2.104208 2.759496 2.794023 4.123120 6 7 8 9 10 6 C 0.000000 7 C 1.407379 0.000000 8 C 2.433305 1.399778 0.000000 9 H 3.420676 2.164312 1.085446 0.000000 10 H 2.163041 1.084671 2.156573 2.493383 0.000000 11 C 1.499003 2.525534 3.809854 4.687628 2.734373 12 O 2.485219 2.848738 4.248396 4.882180 2.474529 13 C 3.816918 4.316880 5.716640 6.334618 3.884909 14 C 4.899885 5.023822 6.375251 6.776539 4.294949 15 H 5.844926 6.076260 7.441693 7.864452 5.379291 16 H 5.001846 4.947054 6.234032 6.539956 4.135044 17 H 5.001846 4.947054 6.234032 6.539956 4.135044 18 H 4.121309 4.777819 6.152625 6.831717 4.460159 19 H 4.121309 4.777819 6.152625 6.831717 4.460159 20 O 2.400920 3.656190 4.831459 5.786212 3.964858 21 H 2.159226 3.418294 3.902317 4.987747 4.311265 22 H 3.407670 3.891080 3.422870 4.317053 4.975739 23 H 6.078501 5.736341 4.479463 4.594688 6.632539 24 H 5.092752 5.070947 4.070501 4.535740 6.072946 25 H 5.092752 5.070947 4.070501 4.535740 6.072946 11 12 13 14 15 11 C 0.000000 12 O 1.426835 0.000000 13 C 2.454727 1.468575 0.000000 14 C 3.747500 2.420589 1.527841 0.000000 15 H 4.574832 3.365822 2.145115 1.090479 0.000000 16 H 4.019083 2.666891 2.161829 1.090543 1.778427 17 H 4.019083 2.666891 2.161829 1.090543 1.778427 18 H 2.716059 2.096931 1.089988 2.168879 2.492448 19 H 2.716059 2.096931 1.089988 2.168879 2.492448 20 O 1.234223 2.319350 2.719900 4.219585 4.824007 21 H 2.698571 4.109111 5.060233 6.436265 7.205281 22 H 4.657624 5.875392 7.109886 8.295926 9.205497 23 H 7.559099 8.446257 9.863769 10.746506 11.778227 24 H 6.492479 7.530183 8.874117 9.898816 10.879236 25 H 6.492479 7.530183 8.874117 9.898816 10.879236 16 17 18 19 20 16 H 0.000000 17 H 1.776316 0.000000 18 H 3.069269 2.503139 0.000000 19 H 2.503139 3.069269 1.775985 0.000000 20 O 4.634044 4.634044 2.681315 2.681315 0.000000 21 H 6.675853 6.675853 5.084944 5.084944 2.546163 22 H 8.376793 8.376793 7.248203 7.248203 4.913174 23 H 10.639451 10.639451 10.141787 10.141787 8.149740 24 H 9.792804 9.953636 9.172183 8.997427 6.929595 25 H 9.953636 9.792804 8.997427 9.172183 6.929595 21 22 23 24 25 21 H 0.000000 22 H 2.488924 0.000000 23 H 5.962893 3.556180 0.000000 24 H 4.632352 2.258233 1.784719 0.000000 25 H 4.632352 2.258233 1.784719 1.787890 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.327260 2.316493 -0.000000 2 8 0 -2.915219 2.701218 -0.000000 3 6 0 -1.947766 1.643878 -0.000000 4 6 0 -2.336682 0.293396 -0.000000 5 6 0 -1.358432 -0.708565 0.000000 6 6 0 0.000000 -0.355928 0.000000 7 6 0 0.380130 0.999143 -0.000000 8 6 0 -0.594826 2.003554 -0.000000 9 1 0 -0.309199 3.050745 -0.000000 10 1 0 1.431561 1.265608 -0.000000 11 6 0 1.035371 -1.439910 0.000000 12 8 0 2.396811 -1.012897 0.000000 13 6 0 3.404970 -2.080759 0.000000 14 6 0 4.782821 -1.420587 0.000000 15 1 0 5.546842 -2.198672 0.000000 16 1 0 4.902365 -0.799163 -0.888158 17 1 0 4.902365 -0.799163 0.888158 18 1 0 3.272271 -2.698767 0.887993 19 1 0 3.272271 -2.698767 -0.887993 20 8 0 0.742973 -2.638998 0.000000 21 1 0 -1.644758 -1.754866 0.000000 22 1 0 -3.386531 0.023044 -0.000000 23 1 0 -4.899942 3.241119 -0.000000 24 1 0 -4.556861 1.735005 -0.893945 25 1 0 -4.556861 1.735005 0.893945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5395386 0.3191041 0.2850148 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 745.2755539889 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.53D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.46D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.926259 0.000000 -0.000000 -0.376887 Ang= -44.28 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') 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) = -614.149953241 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004272105 0.000000000 0.021143132 2 8 0.030726753 -0.000000000 0.006239582 3 6 -0.024747183 -0.000000000 -0.026266128 4 6 0.003507833 0.000000000 0.008947085 5 6 -0.010666817 0.000000000 0.002455633 6 6 0.003700995 0.000000000 0.016941935 7 6 -0.006752297 -0.000000000 -0.012368772 8 6 0.006550493 -0.000000000 0.001063455 9 1 0.001226386 -0.000000000 -0.002500144 10 1 0.000559281 -0.000000000 -0.002672261 11 6 0.037184681 -0.000000000 0.008242411 12 8 0.001837427 -0.000000001 -0.036976572 13 6 -0.009468827 0.000000000 0.000689281 14 6 -0.002459992 -0.000000000 -0.011491242 15 1 0.000157930 0.000000000 0.001320632 16 1 0.000113156 -0.000065014 0.001819665 17 1 0.000113156 0.000065014 0.001819665 18 1 -0.000138610 0.000528267 -0.002845394 19 1 -0.000138610 -0.000528267 -0.002845394 20 8 -0.034312094 0.000000001 0.020996044 21 1 -0.001391584 0.000000000 0.002286155 22 1 0.001402903 0.000000000 0.003438742 23 1 -0.000200347 0.000000000 0.003172530 24 1 -0.000538368 0.000626378 -0.001305020 25 1 -0.000538368 -0.000626378 -0.001305019 ------------------------------------------------------------------- Cartesian Forces: Max 0.037184681 RMS 0.010488163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047890253 RMS 0.008659554 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.12D-02 DEPred=-3.98D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0574D-01 Trust test= 1.04D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01293 0.01522 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05149 0.05599 0.05632 0.05736 Eigenvalues --- 0.09902 0.10289 0.10916 0.13473 0.15896 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16204 0.21666 Eigenvalues --- 0.22058 0.22363 0.23007 0.24234 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26230 0.28458 Eigenvalues --- 0.28785 0.30135 0.32377 0.32377 0.32708 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34863 0.38346 0.38679 0.41750 Eigenvalues --- 0.41790 0.41790 0.45177 0.73862 RFO step: Lambda=-6.15740934D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.67951. Iteration 1 RMS(Cart)= 0.09400970 RMS(Int)= 0.00187368 Iteration 2 RMS(Cart)= 0.00316807 RMS(Int)= 0.00006903 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00006896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006896 ClnCor: largest displacement from symmetrization is 3.80D-07 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76564 -0.02165 -0.04685 -0.02097 -0.06782 2.69782 R2 2.05529 -0.00076 -0.00307 0.00209 -0.00097 2.05431 R3 2.06143 0.00070 0.00111 0.00126 0.00237 2.06380 R4 2.06143 0.00070 0.00111 0.00126 0.00237 2.06380 R5 2.70827 -0.04292 -0.08583 -0.05496 -0.14080 2.56748 R6 2.65576 -0.00849 -0.02457 0.00995 -0.01461 2.64115 R7 2.64549 -0.00897 -0.03155 0.02021 -0.01133 2.63416 R8 2.64622 -0.01158 -0.03105 0.00902 -0.02203 2.62420 R9 2.04865 -0.00343 -0.00758 -0.00218 -0.00976 2.03889 R10 2.65215 -0.00980 -0.02702 0.00872 -0.01831 2.63384 R11 2.04992 -0.00234 -0.00671 0.00141 -0.00531 2.04461 R12 2.65956 -0.00807 -0.02198 0.00655 -0.01544 2.64412 R13 2.83271 -0.01566 -0.05264 0.01438 -0.03826 2.79444 R14 2.64520 -0.01349 -0.03174 0.00245 -0.02930 2.61590 R15 2.04973 -0.00267 -0.00684 0.00007 -0.00677 2.04296 R16 2.05120 -0.00230 -0.00585 -0.00002 -0.00587 2.04533 R17 2.69633 -0.04789 -0.09395 -0.06479 -0.15874 2.53759 R18 2.33234 -0.04015 -0.05236 -0.00845 -0.06081 2.27154 R19 2.77520 -0.01594 -0.04035 -0.00428 -0.04463 2.73058 R20 2.88720 -0.00600 -0.01561 -0.00352 -0.01913 2.86807 R21 2.05978 0.00023 -0.00002 0.00112 0.00111 2.06089 R22 2.05978 0.00023 -0.00002 0.00112 0.00111 2.06089 R23 2.06071 0.00080 0.00062 0.00265 0.00326 2.06397 R24 2.06083 0.00034 0.00070 0.00030 0.00100 2.06183 R25 2.06083 0.00034 0.00070 0.00030 0.00100 2.06183 A1 1.85933 -0.00601 -0.03486 0.02518 -0.00974 1.84959 A2 1.92112 0.00253 0.00713 0.00890 0.01584 1.93696 A3 1.92112 0.00253 0.00713 0.00890 0.01584 1.93696 A4 1.92021 0.00034 0.00651 -0.01510 -0.00865 1.91156 A5 1.92021 0.00034 0.00651 -0.01510 -0.00865 1.91156 A6 1.92102 0.00012 0.00706 -0.01175 -0.00499 1.91603 A7 2.04583 0.00030 -0.03300 0.07074 0.03774 2.08356 A8 2.12016 0.01213 0.01751 0.04295 0.06045 2.18062 A9 2.05199 -0.01177 -0.02881 -0.01702 -0.04584 2.00615 A10 2.11103 -0.00036 0.01130 -0.02592 -0.01461 2.09642 A11 2.08777 -0.00112 -0.00450 0.00156 -0.00292 2.08485 A12 2.10323 0.00201 0.00600 0.00435 0.01035 2.11358 A13 2.09218 -0.00089 -0.00150 -0.00591 -0.00743 2.08476 A14 2.09024 0.00225 -0.00283 0.02220 0.01938 2.10961 A15 2.10105 0.00021 0.00452 -0.00549 -0.00097 2.10009 A16 2.09190 -0.00246 -0.00170 -0.01671 -0.01841 2.07349 A17 2.09828 -0.00244 0.00264 -0.02273 -0.02010 2.07818 A18 2.07928 -0.00303 -0.01027 0.00218 -0.00809 2.07119 A19 2.10563 0.00547 0.00764 0.02055 0.02819 2.13382 A20 2.09758 0.00137 0.00216 0.00402 0.00617 2.10375 A21 2.09250 -0.00126 -0.00129 -0.00730 -0.00858 2.08391 A22 2.09311 -0.00011 -0.00087 0.00328 0.00242 2.09552 A23 2.08148 0.00031 -0.00878 0.02087 0.01209 2.09356 A24 2.09691 -0.00177 0.00171 -0.01994 -0.01822 2.07869 A25 2.10480 0.00145 0.00707 -0.00093 0.00614 2.11093 A26 2.02933 -0.01754 -0.04421 -0.02276 -0.06697 1.96236 A27 2.13994 0.01161 0.03095 0.01155 0.04250 2.18245 A28 2.11391 0.00593 0.01326 0.01121 0.02447 2.13838 A29 2.02351 -0.01055 -0.04816 0.03129 -0.01687 2.00664 A30 1.88063 -0.00305 -0.02039 0.02586 0.00552 1.88615 A31 1.90573 -0.00061 -0.00333 0.00167 -0.00159 1.90413 A32 1.90573 -0.00061 -0.00333 0.00167 -0.00159 1.90413 A33 1.93348 0.00309 0.01552 -0.00508 0.01026 1.94374 A34 1.93348 0.00309 0.01552 -0.00508 0.01026 1.94374 A35 1.90436 -0.00199 -0.00426 -0.01832 -0.02292 1.88144 A36 1.90026 0.00064 -0.00705 0.02459 0.01749 1.91775 A37 1.92312 0.00201 0.00848 -0.00128 0.00712 1.93024 A38 1.92312 0.00201 0.00848 -0.00128 0.00712 1.93024 A39 1.90687 -0.00153 -0.00255 -0.00870 -0.01130 1.89557 A40 1.90687 -0.00153 -0.00255 -0.00870 -0.01130 1.89557 A41 1.90345 -0.00165 -0.00488 -0.00480 -0.00978 1.89367 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06025 -0.00173 -0.00887 0.00153 -0.00753 -1.06778 D3 1.06025 0.00173 0.00887 -0.00153 0.00753 1.06778 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -1.04041 0.00157 0.00461 0.01013 0.01477 -1.02564 D38 1.04041 -0.00157 -0.00461 -0.01013 -0.01477 1.02564 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.05059 -0.00027 -0.00231 0.00381 0.00149 -1.04910 D41 1.05059 0.00027 0.00231 -0.00381 -0.00149 1.04910 D42 1.05798 0.00083 0.00732 -0.01501 -0.00757 1.05040 D43 -3.13421 0.00056 0.00502 -0.01120 -0.00608 -3.14029 D44 -1.03302 0.00109 0.00963 -0.01882 -0.00906 -1.04209 D45 -1.05798 -0.00083 -0.00732 0.01501 0.00757 -1.05040 D46 1.03302 -0.00109 -0.00963 0.01882 0.00906 1.04209 D47 3.13421 -0.00056 -0.00502 0.01120 0.00608 3.14029 Item Value Threshold Converged? Maximum Force 0.047890 0.000450 NO RMS Force 0.008660 0.000300 NO Maximum Displacement 0.416532 0.001800 NO RMS Displacement 0.094044 0.001200 NO Predicted change in Energy=-1.462296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113213 -0.000000 0.277345 2 8 0 0.210576 0.000000 1.701647 3 6 0 1.437191 0.000000 2.285894 4 6 0 2.652535 -0.000000 1.595732 5 6 0 3.843404 -0.000000 2.310030 6 6 0 3.841365 0.000000 3.703799 7 6 0 2.617433 0.000000 4.381869 8 6 0 1.424424 0.000000 3.679773 9 1 0 0.473923 0.000000 4.197469 10 1 0 2.609650 0.000000 5.462928 11 6 0 5.137778 0.000000 4.415158 12 8 0 4.989971 0.000000 5.749832 13 6 0 6.224740 0.000000 6.500333 14 6 0 5.877576 0.000000 7.977811 15 1 0 6.792516 0.000000 8.574298 16 1 0 5.294297 0.885480 8.234999 17 1 0 5.294297 -0.885480 8.234999 18 1 0 6.807225 -0.881165 6.229018 19 1 0 6.807225 0.881165 6.229018 20 8 0 6.216316 -0.000000 3.884434 21 1 0 4.792279 -0.000000 1.790147 22 1 0 2.680930 -0.000000 0.517169 23 1 0 -0.949875 0.000000 0.050151 24 1 0 0.576981 0.893407 -0.146284 25 1 0 0.576981 -0.893407 -0.146284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427625 0.000000 3 C 2.405657 1.358649 0.000000 4 C 2.861171 2.444254 1.397635 0.000000 5 C 4.248074 3.683418 2.406334 1.388666 0.000000 6 C 5.063565 4.146231 2.791147 2.420178 1.393770 7 C 4.808142 3.602298 2.405428 2.786358 2.407389 8 C 3.646339 2.320863 1.393938 2.418983 2.779867 9 H 3.936684 2.509677 2.140562 3.393433 3.862102 10 H 5.755212 4.461254 3.386474 3.867433 3.385692 11 C 6.509051 5.624985 4.269439 3.758403 2.471227 12 O 7.330135 6.263419 4.961967 4.766566 3.625859 13 C 8.722175 7.693995 6.378254 6.067599 4.819689 14 C 9.618994 8.456070 7.219068 7.150651 6.021760 15 H 10.651409 9.516053 8.259754 8.114174 6.923749 16 H 9.536874 8.325442 7.145152 7.200198 6.163962 17 H 9.536874 8.325442 7.145152 7.200198 6.163962 18 H 9.000481 8.049181 6.720264 6.285320 4.991908 19 H 9.000481 8.049181 6.720264 6.285320 4.991908 20 O 7.089354 6.390106 5.039381 4.235409 2.847710 21 H 4.917543 4.582557 3.391516 2.148558 1.081962 22 H 2.578892 2.739641 2.162238 1.078937 2.136749 23 H 1.087095 2.018437 3.270571 3.919972 5.299300 24 H 1.092117 2.085013 2.730133 2.853195 4.183441 25 H 1.092117 2.085013 2.730133 2.853195 4.183441 6 7 8 9 10 6 C 0.000000 7 C 1.399210 0.000000 8 C 2.417060 1.384272 0.000000 9 H 3.403436 2.151427 1.082341 0.000000 10 H 2.147477 1.081087 2.141122 2.482482 0.000000 11 C 1.478756 2.520565 3.785471 4.668933 2.736650 12 O 2.346391 2.738661 4.122897 4.775409 2.397550 13 C 3.674382 4.183367 5.567639 6.194763 3.760995 14 C 4.734273 4.853795 6.188998 6.594729 4.123588 15 H 5.694827 5.916737 7.264488 7.686433 5.213155 16 H 4.840131 4.774546 6.042358 6.349940 3.959266 17 H 4.840131 4.774546 6.042358 6.349940 3.959266 18 H 3.993684 4.662914 6.020769 6.709274 4.356946 19 H 3.993684 4.662914 6.020769 6.709274 4.356946 20 O 2.381811 3.633098 4.796260 5.750919 3.936963 21 H 2.136890 3.383339 3.861753 4.944027 4.272375 22 H 3.391344 3.865222 3.403067 4.291327 4.946272 23 H 6.025373 5.611548 4.337217 4.384912 6.478300 24 H 5.126160 5.046364 4.019334 4.435875 6.032676 25 H 5.126160 5.046364 4.019334 4.435875 6.032676 11 12 13 14 15 11 C 0.000000 12 O 1.342834 0.000000 13 C 2.351477 1.444959 0.000000 14 C 3.638653 2.398277 1.517716 0.000000 15 H 4.476226 3.350638 2.150279 1.092205 0.000000 16 H 3.924253 2.655701 2.158441 1.091071 1.773093 17 H 3.924253 2.655701 2.158441 1.091071 1.773093 18 H 2.617937 2.075688 1.090574 2.167712 2.505395 19 H 2.617937 2.075688 1.090574 2.167712 2.505395 20 O 1.202045 2.232405 2.615913 4.107369 4.725128 21 H 2.647650 3.964617 4.923190 6.282121 7.072881 22 H 4.607648 5.719478 6.953908 8.116632 9.045577 23 H 7.490848 8.232141 9.647796 10.462403 11.515455 24 H 6.511973 7.418682 8.767718 9.741427 10.746143 25 H 6.511973 7.418682 8.767718 9.741427 10.746143 16 17 18 19 20 16 H 0.000000 17 H 1.770961 0.000000 18 H 3.071473 2.512554 0.000000 19 H 2.512554 3.071473 1.762331 0.000000 20 O 4.534492 4.534492 2.573461 2.573461 0.000000 21 H 6.524739 6.524739 4.953790 4.953790 2.532571 22 H 8.196259 8.196259 7.101266 7.101266 4.882358 23 H 10.332740 10.332740 9.956277 9.956277 8.127485 24 H 9.617643 9.780768 9.088978 8.914066 6.989060 25 H 9.780768 9.617643 8.914066 9.088978 6.989060 21 22 23 24 25 21 H 0.000000 22 H 2.465414 0.000000 23 H 5.999994 3.660718 0.000000 24 H 4.724053 2.380115 1.779903 0.000000 25 H 4.724053 2.380115 1.779903 1.786814 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.074107 2.617862 0.000000 2 8 0 -2.657351 2.793700 0.000000 3 6 0 -1.850065 1.700898 0.000000 4 6 0 -2.295982 0.376307 0.000000 5 6 0 -1.367839 -0.656623 0.000000 6 6 0 0.000000 -0.389021 0.000000 7 6 0 0.432411 0.941696 -0.000000 8 6 0 -0.484162 1.979051 -0.000000 9 1 0 -0.157081 3.010787 -0.000000 10 1 0 1.492176 1.155344 -0.000000 11 6 0 0.945370 -1.526121 -0.000000 12 8 0 2.227421 -1.126685 -0.000000 13 6 0 3.199468 -2.195811 -0.000000 14 6 0 4.583715 -1.573458 -0.000000 15 1 0 5.343624 -2.357964 -0.000000 16 1 0 4.725041 -0.951857 -0.885480 17 1 0 4.725041 -0.951857 0.885480 18 1 0 3.044124 -2.819323 0.881165 19 1 0 3.044124 -2.819323 -0.881165 20 8 0 0.629899 -2.686030 0.000000 21 1 0 -1.697377 -1.687179 0.000000 22 1 0 -3.349369 0.142899 0.000000 23 1 0 -4.499722 3.618175 0.000000 24 1 0 -4.401597 2.081865 -0.893407 25 1 0 -4.401597 2.081865 0.893407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5680885 0.3336976 0.2969734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.8465946384 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.31D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.27D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999595 -0.000000 0.000000 0.028465 Ang= 3.26 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') 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) = -614.161421483 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002222274 0.000000000 0.003766608 2 8 -0.001910495 -0.000000000 -0.003713078 3 6 -0.002455918 -0.000000000 -0.003365371 4 6 0.000041510 0.000000000 0.000575461 5 6 -0.001551990 0.000000000 0.000373248 6 6 -0.001063327 -0.000000000 -0.001637679 7 6 -0.003019732 0.000000000 -0.001393978 8 6 0.004482372 0.000000000 0.006303747 9 1 -0.000400277 -0.000000000 -0.000639226 10 1 -0.000472440 0.000000000 -0.000026924 11 6 -0.009789147 0.000000000 0.001031593 12 8 0.001840241 0.000000000 0.009189792 13 6 0.001131854 0.000000000 0.006249079 14 6 -0.001773040 -0.000000000 -0.003474231 15 1 -0.000145165 -0.000000000 -0.000290538 16 1 0.000012626 0.000206672 0.000999796 17 1 0.000012626 -0.000206672 0.000999796 18 1 -0.000299130 -0.000160059 -0.001372872 19 1 -0.000299130 0.000160059 -0.001372872 20 8 0.012951631 -0.000000000 -0.009770501 21 1 0.000315594 -0.000000000 -0.000065575 22 1 -0.000275625 -0.000000000 -0.001459491 23 1 -0.000251948 0.000000000 0.000489322 24 1 0.000348317 0.000590239 -0.000698053 25 1 0.000348317 -0.000590239 -0.000698053 ------------------------------------------------------------------- Cartesian Forces: Max 0.012951631 RMS 0.002935979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015934864 RMS 0.002276192 Search for a local minimum. Step number 3 out of a maximum of 123 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= -1.15D-02 DEPred=-1.46D-02 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 8.4853D-01 8.4954D-01 Trust test= 7.84D-01 RLast= 2.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00279 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01282 0.01516 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05043 0.05518 0.05556 0.05593 Eigenvalues --- 0.09726 0.10293 0.10997 0.13525 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16201 0.21858 Eigenvalues --- 0.22077 0.22918 0.23312 0.24424 0.25000 Eigenvalues --- 0.25000 0.25000 0.25897 0.26195 0.28369 Eigenvalues --- 0.28876 0.31628 0.32377 0.32568 0.34597 Eigenvalues --- 0.34806 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34828 0.36003 0.38278 0.38724 0.41676 Eigenvalues --- 0.41790 0.41793 0.46980 0.80271 RFO step: Lambda=-1.00645848D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09728. Iteration 1 RMS(Cart)= 0.01913061 RMS(Int)= 0.00013346 Iteration 2 RMS(Cart)= 0.00024190 RMS(Int)= 0.00002937 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002937 ClnCor: largest displacement from symmetrization is 1.05D-07 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69782 -0.00304 0.00660 -0.01826 -0.01166 2.68616 R2 2.05431 0.00014 0.00009 0.00009 0.00019 2.05450 R3 2.06380 0.00090 -0.00023 0.00263 0.00240 2.06620 R4 2.06380 0.00090 -0.00023 0.00263 0.00240 2.06620 R5 2.56748 -0.00032 0.01370 -0.02056 -0.00686 2.56062 R6 2.64115 -0.00066 0.00142 -0.00412 -0.00270 2.63845 R7 2.63416 0.00448 0.00110 0.00700 0.00810 2.64227 R8 2.62420 -0.00028 0.00214 -0.00454 -0.00240 2.62180 R9 2.03889 0.00145 0.00095 0.00232 0.00327 2.04216 R10 2.63384 0.00028 0.00178 -0.00279 -0.00100 2.63284 R11 2.04461 0.00031 0.00052 -0.00014 0.00038 2.04499 R12 2.64412 0.00165 0.00150 0.00082 0.00232 2.64644 R13 2.79444 0.00425 0.00372 0.00584 0.00957 2.80401 R14 2.61590 -0.00184 0.00285 -0.00843 -0.00558 2.61031 R15 2.04296 -0.00002 0.00066 -0.00115 -0.00049 2.04247 R16 2.04533 0.00005 0.00057 -0.00082 -0.00025 2.04508 R17 2.53759 0.01081 0.01544 0.00801 0.02345 2.56104 R18 2.27154 0.01593 0.00592 0.01157 0.01748 2.28902 R19 2.73058 -0.00026 0.00434 -0.00778 -0.00344 2.72714 R20 2.86807 -0.00129 0.00186 -0.00711 -0.00525 2.86282 R21 2.06089 0.00031 -0.00011 0.00091 0.00081 2.06169 R22 2.06089 0.00031 -0.00011 0.00091 0.00081 2.06169 R23 2.06397 -0.00028 -0.00032 -0.00036 -0.00068 2.06329 R24 2.06183 0.00040 -0.00010 0.00117 0.00107 2.06289 R25 2.06183 0.00040 -0.00010 0.00117 0.00107 2.06289 A1 1.84959 -0.00103 0.00095 -0.01140 -0.01045 1.83915 A2 1.93696 0.00061 -0.00154 0.00656 0.00502 1.94197 A3 1.93696 0.00061 -0.00154 0.00656 0.00502 1.94197 A4 1.91156 0.00006 0.00084 -0.00098 -0.00013 1.91143 A5 1.91156 0.00006 0.00084 -0.00098 -0.00013 1.91143 A6 1.91603 -0.00035 0.00049 -0.00023 0.00025 1.91628 A7 2.08356 -0.00489 -0.00367 -0.01595 -0.01962 2.06394 A8 2.18062 -0.00330 -0.00588 -0.00419 -0.01007 2.17055 A9 2.00615 0.00439 0.00446 0.00865 0.01311 2.01926 A10 2.09642 -0.00109 0.00142 -0.00447 -0.00304 2.09337 A11 2.08485 0.00002 0.00028 -0.00092 -0.00063 2.08422 A12 2.11358 -0.00033 -0.00101 0.00012 -0.00089 2.11269 A13 2.08476 0.00031 0.00072 0.00080 0.00152 2.08627 A14 2.10961 0.00137 -0.00189 0.00685 0.00496 2.11458 A15 2.10009 -0.00059 0.00009 -0.00151 -0.00142 2.09867 A16 2.07349 -0.00078 0.00179 -0.00533 -0.00354 2.06994 A17 2.07818 -0.00094 0.00196 -0.00582 -0.00387 2.07431 A18 2.07119 -0.00164 0.00079 -0.00727 -0.00648 2.06470 A19 2.13382 0.00258 -0.00274 0.01309 0.01035 2.14417 A20 2.10375 0.00012 -0.00060 0.00131 0.00071 2.10446 A21 2.08391 0.00042 0.00084 0.00136 0.00220 2.08611 A22 2.09552 -0.00054 -0.00023 -0.00267 -0.00290 2.09262 A23 2.09356 0.00051 -0.00118 0.00305 0.00187 2.09544 A24 2.07869 -0.00103 0.00177 -0.00759 -0.00582 2.07287 A25 2.11093 0.00051 -0.00060 0.00454 0.00394 2.11488 A26 1.96236 0.00080 0.00652 -0.00756 -0.00104 1.96132 A27 2.18245 -0.00386 -0.00413 -0.00705 -0.01118 2.17126 A28 2.13838 0.00306 -0.00238 0.01461 0.01223 2.15061 A29 2.00664 0.00653 0.00164 0.01811 0.01975 2.02639 A30 1.88615 -0.00137 -0.00054 -0.00798 -0.00847 1.87768 A31 1.90413 -0.00042 0.00015 -0.00860 -0.00840 1.89573 A32 1.90413 -0.00042 0.00015 -0.00860 -0.00840 1.89573 A33 1.94374 0.00141 -0.00100 0.01387 0.01279 1.95653 A34 1.94374 0.00141 -0.00100 0.01387 0.01279 1.95653 A35 1.88144 -0.00066 0.00223 -0.00334 -0.00130 1.88014 A36 1.91775 -0.00079 -0.00170 -0.00518 -0.00686 1.91089 A37 1.93024 0.00120 -0.00069 0.00951 0.00878 1.93902 A38 1.93024 0.00120 -0.00069 0.00951 0.00878 1.93902 A39 1.89557 -0.00044 0.00110 -0.00618 -0.00505 1.89052 A40 1.89557 -0.00044 0.00110 -0.00618 -0.00505 1.89052 A41 1.89367 -0.00078 0.00095 -0.00198 -0.00111 1.89255 D1 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.06778 -0.00021 0.00073 -0.00443 -0.00370 -1.07148 D3 1.06778 0.00021 -0.00073 0.00443 0.00370 1.07148 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D15 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D17 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D18 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D37 -1.02564 0.00064 -0.00144 0.00692 0.00548 -1.02016 D38 1.02564 -0.00064 0.00144 -0.00692 -0.00548 1.02016 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D40 -1.04910 -0.00029 -0.00015 -0.00497 -0.00515 -1.05425 D41 1.04910 0.00029 0.00015 0.00497 0.00515 1.05425 D42 1.05040 0.00055 0.00074 0.00735 0.00815 1.05855 D43 -3.14029 0.00025 0.00059 0.00237 0.00300 -3.13729 D44 -1.04209 0.00084 0.00088 0.01232 0.01330 -1.02879 D45 -1.05040 -0.00055 -0.00074 -0.00735 -0.00815 -1.05855 D46 1.04209 -0.00084 -0.00088 -0.01232 -0.01330 1.02879 D47 3.14029 -0.00025 -0.00059 -0.00237 -0.00300 3.13729 Item Value Threshold Converged? Maximum Force 0.015935 0.000450 NO RMS Force 0.002276 0.000300 NO Maximum Displacement 0.089597 0.001800 NO RMS Displacement 0.019214 0.001200 NO Predicted change in Energy=-6.615231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140961 -0.000000 0.282166 2 8 0 0.200390 0.000000 1.702377 3 6 0 1.419732 0.000000 2.293376 4 6 0 2.631580 -0.000000 1.599964 5 6 0 3.823232 -0.000000 2.310479 6 6 0 3.831768 0.000000 3.703692 7 6 0 2.609297 0.000000 4.386912 8 6 0 1.415741 0.000000 3.691596 9 1 0 0.465609 0.000000 4.209694 10 1 0 2.603166 0.000000 5.467721 11 6 0 5.142536 0.000000 4.399108 12 8 0 5.010930 0.000000 5.747947 13 6 0 6.239082 0.000000 6.505770 14 6 0 5.870191 0.000000 7.975110 15 1 0 6.779829 0.000000 8.579004 16 1 0 5.286652 0.885584 8.233749 17 1 0 5.286652 -0.885584 8.233749 18 1 0 6.819570 -0.881092 6.228289 19 1 0 6.819570 0.881092 6.228289 20 8 0 6.215521 -0.000000 3.837021 21 1 0 4.770170 -0.000000 1.786665 22 1 0 2.655542 -0.000000 0.519564 23 1 0 -0.918457 0.000000 0.037987 24 1 0 0.611845 0.894527 -0.134471 25 1 0 0.611845 -0.894527 -0.134471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421453 0.000000 3 C 2.383321 1.355019 0.000000 4 C 2.817761 2.433346 1.396207 0.000000 5 C 4.203948 3.673524 2.403560 1.387396 0.000000 6 C 5.032782 4.146344 2.794084 2.422008 1.393238 7 C 4.789742 3.606878 2.407895 2.787037 2.405247 8 C 3.639956 2.331110 1.398226 2.419336 2.775517 9 H 3.940923 2.521306 2.140707 3.391477 3.857544 10 H 5.740422 4.466672 3.387770 3.867862 3.384780 11 C 6.478037 5.630024 4.277075 3.760333 2.470411 12 O 7.320612 6.285534 4.983047 4.781952 3.636868 13 C 8.713228 7.716113 6.400813 6.089418 4.841157 14 C 9.591948 8.455403 7.217249 7.150601 6.023129 15 H 10.626010 9.517196 8.260736 8.118803 6.930791 16 H 9.512627 8.325452 7.143204 7.200053 6.165304 17 H 9.512627 8.325452 7.143204 7.200053 6.165304 18 H 8.985350 8.066830 6.739296 6.303727 5.010349 19 H 8.985350 8.066830 6.739296 6.303727 5.010349 20 O 7.038272 6.382673 5.038098 4.224815 2.837847 21 H 4.867556 4.570558 3.388538 2.146725 1.082162 22 H 2.525762 2.725219 2.161859 1.080666 2.137962 23 H 1.087193 2.005495 3.248678 3.878471 5.258121 24 H 1.093388 2.084103 2.710591 2.808518 4.134122 25 H 1.093388 2.084103 2.710591 2.808518 4.134122 6 7 8 9 10 6 C 0.000000 7 C 1.400438 0.000000 8 C 2.416057 1.381318 0.000000 9 H 3.403977 2.151000 1.082209 0.000000 10 H 2.149712 1.080827 2.136492 2.480278 0.000000 11 C 1.483818 2.533268 3.793359 4.680760 2.755056 12 O 2.359958 2.760481 4.141734 4.798558 2.424016 13 C 3.694159 4.202963 5.584281 6.213289 3.781195 14 C 4.732883 4.848566 6.179855 6.586946 4.118307 15 H 5.697344 5.913288 7.256734 7.678557 5.208127 16 H 4.839666 4.769763 6.033188 6.341902 3.954272 17 H 4.839666 4.769763 6.033188 6.341902 3.954272 18 H 4.009598 4.679037 6.034277 6.724869 4.374111 19 H 4.009598 4.679037 6.034277 6.724869 4.374111 20 O 2.387479 3.647908 4.801983 5.761976 3.963369 21 H 2.134383 3.380926 3.857585 4.939668 4.271544 22 H 3.394433 3.867625 3.405715 4.291022 4.948435 23 H 6.000169 5.599839 4.335590 4.395314 6.471773 24 H 5.089163 5.023236 4.010639 4.437718 6.012495 25 H 5.089163 5.023236 4.010639 4.437718 6.012495 11 12 13 14 15 11 C 0.000000 12 O 1.355244 0.000000 13 C 2.374962 1.443141 0.000000 14 C 3.649285 2.387171 1.514939 0.000000 15 H 4.489127 3.338246 2.142593 1.091847 0.000000 16 H 3.938211 2.653205 2.162705 1.091637 1.770039 17 H 3.938211 2.653205 2.162705 1.091637 1.770039 18 H 2.633376 2.068388 1.091001 2.174633 2.510730 19 H 2.633376 2.068388 1.091001 2.174633 2.510730 20 O 1.211297 2.258911 2.668853 4.152474 4.775442 21 H 2.638847 3.968591 4.942434 6.285452 7.083403 22 H 4.608253 5.734443 6.976850 8.119060 9.053415 23 H 7.466928 8.231723 9.646895 10.444313 11.498373 24 H 6.471528 7.399660 8.749788 9.706477 10.713023 25 H 6.471528 7.399660 8.749788 9.706477 10.713023 16 17 18 19 20 16 H 0.000000 17 H 1.771168 0.000000 18 H 3.081047 2.524229 0.000000 19 H 2.524229 3.081047 1.762183 0.000000 20 O 4.580205 4.580205 2.619038 2.619038 0.000000 21 H 6.528086 6.528086 4.970350 4.970350 2.508585 22 H 8.198515 8.198515 7.120744 7.120744 4.866105 23 H 10.317856 10.317856 9.948529 9.948529 8.082469 24 H 9.585458 9.749345 9.064954 8.889361 6.926335 25 H 9.749345 9.585458 8.889361 9.064954 6.926335 21 22 23 24 25 21 H 0.000000 22 H 2.465198 0.000000 23 H 5.951332 3.606298 0.000000 24 H 4.667184 2.324787 1.780940 0.000000 25 H 4.667184 2.324787 1.780940 1.789054 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.055810 2.599051 0.000000 2 8 0 -2.649851 2.808352 0.000000 3 6 0 -1.839635 1.722246 0.000000 4 6 0 -2.292225 0.401429 0.000000 5 6 0 -1.369854 -0.634958 0.000000 6 6 0 0.000000 -0.380764 -0.000000 7 6 0 0.440579 0.948565 -0.000000 8 6 0 -0.467224 1.989686 0.000000 9 1 0 -0.137481 3.020436 0.000000 10 1 0 1.500864 1.158285 -0.000000 11 6 0 0.929992 -1.536978 -0.000000 12 8 0 2.229855 -1.153517 -0.000000 13 6 0 3.205566 -2.216834 -0.000000 14 6 0 4.579050 -1.577629 -0.000000 15 1 0 5.343560 -2.357150 -0.000000 16 1 0 4.723075 -0.955802 -0.885584 17 1 0 4.723075 -0.955802 0.885584 18 1 0 3.042461 -2.839215 0.881092 19 1 0 3.042461 -2.839215 -0.881092 20 8 0 0.580202 -2.696670 -0.000000 21 1 0 -1.705813 -1.663649 0.000000 22 1 0 -3.348748 0.174275 0.000000 23 1 0 -4.495281 3.593463 0.000000 24 1 0 -4.376234 2.058082 -0.894527 25 1 0 -4.376234 2.058082 0.894527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5365569 0.3342131 0.2969556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.1431381472 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.33D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.32D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 0.002029 Ang= 0.23 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') 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) = -614.161921472 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001888566 0.000000000 -0.000053261 2 8 -0.001046475 -0.000000000 -0.001004562 3 6 0.000385366 0.000000000 0.000834828 4 6 0.000517889 -0.000000000 -0.000407850 5 6 0.000614911 -0.000000000 0.000011067 6 6 0.000845331 -0.000000000 0.000013253 7 6 -0.000542788 0.000000000 0.000061932 8 6 0.001287941 0.000000000 0.001472309 9 1 -0.000341024 0.000000000 -0.000075911 10 1 -0.000090555 0.000000000 0.000317347 11 6 -0.000939520 0.000000000 0.000949905 12 8 -0.000035807 -0.000000000 -0.003091691 13 6 -0.000084790 0.000000000 0.000924995 14 6 0.000430776 -0.000000000 -0.000899055 15 1 0.000117896 0.000000000 0.000434047 16 1 0.000124100 0.000015281 -0.000081328 17 1 0.000124100 -0.000015281 -0.000081328 18 1 0.000284658 -0.000218151 0.000152314 19 1 0.000284658 0.000218151 0.000152314 20 8 -0.000477465 0.000000000 0.001666884 21 1 0.000191138 -0.000000000 -0.000068503 22 1 0.000264146 -0.000000000 0.000169612 23 1 -0.000130198 -0.000000000 -0.000979843 24 1 0.000052140 -0.000024177 -0.000208738 25 1 0.000052140 0.000024177 -0.000208738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003091691 RMS 0.000636361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736403 RMS 0.000728372 Search for a local minimum. Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.00D-04 DEPred=-6.62D-04 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 1.4270D+00 2.0168D-01 Trust test= 7.56D-01 RLast= 6.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01280 0.01516 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05076 0.05409 0.05481 0.05612 Eigenvalues --- 0.09695 0.10338 0.10892 0.13495 0.15443 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.16427 0.21576 Eigenvalues --- 0.22051 0.22791 0.22998 0.24562 0.24927 Eigenvalues --- 0.25000 0.25000 0.25904 0.27756 0.28181 Eigenvalues --- 0.28961 0.32143 0.32287 0.34010 0.34754 Eigenvalues --- 0.34778 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35166 0.38129 0.38522 0.40686 0.41584 Eigenvalues --- 0.41789 0.43152 0.48402 0.80894 RFO step: Lambda=-9.07158967D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.18224. Iteration 1 RMS(Cart)= 0.00921332 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000521 ClnCor: largest displacement from symmetrization is 4.10D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68616 0.00153 0.00213 0.00102 0.00315 2.68930 R2 2.05450 0.00035 -0.00003 0.00077 0.00074 2.05523 R3 2.06620 0.00008 -0.00044 0.00073 0.00029 2.06650 R4 2.06620 0.00008 -0.00044 0.00073 0.00029 2.06650 R5 2.56062 0.00374 0.00125 0.00782 0.00907 2.56969 R6 2.63845 0.00145 0.00049 0.00184 0.00233 2.64078 R7 2.64227 0.00156 -0.00148 0.00433 0.00285 2.64511 R8 2.62180 0.00094 0.00044 0.00089 0.00133 2.62313 R9 2.04216 -0.00016 -0.00060 0.00038 -0.00021 2.04195 R10 2.63284 0.00035 0.00018 0.00007 0.00025 2.63309 R11 2.04499 0.00020 -0.00007 0.00047 0.00040 2.04539 R12 2.64644 0.00060 -0.00042 0.00134 0.00091 2.64736 R13 2.80401 -0.00009 -0.00174 0.00135 -0.00039 2.80362 R14 2.61031 0.00002 0.00102 -0.00155 -0.00053 2.60978 R15 2.04247 0.00032 0.00009 0.00055 0.00064 2.04311 R16 2.04508 0.00026 0.00005 0.00050 0.00054 2.04562 R17 2.56104 -0.00260 -0.00427 -0.00033 -0.00460 2.55644 R18 2.28902 -0.00120 -0.00319 0.00268 -0.00051 2.28851 R19 2.72714 0.00141 0.00063 0.00241 0.00303 2.73017 R20 2.86282 -0.00080 0.00096 -0.00348 -0.00253 2.86029 R21 2.06169 0.00029 -0.00015 0.00082 0.00067 2.06237 R22 2.06169 0.00029 -0.00015 0.00082 0.00067 2.06237 R23 2.06329 0.00034 0.00012 0.00056 0.00069 2.06398 R24 2.06289 -0.00007 -0.00019 0.00008 -0.00011 2.06278 R25 2.06289 -0.00007 -0.00019 0.00008 -0.00011 2.06278 A1 1.83915 0.00142 0.00190 0.00420 0.00610 1.84525 A2 1.94197 -0.00002 -0.00091 0.00065 -0.00026 1.94171 A3 1.94197 -0.00002 -0.00091 0.00065 -0.00026 1.94171 A4 1.91143 -0.00049 0.00002 -0.00152 -0.00149 1.90993 A5 1.91143 -0.00049 0.00002 -0.00152 -0.00149 1.90993 A6 1.91628 -0.00036 -0.00005 -0.00232 -0.00236 1.91392 A7 2.06394 0.00337 0.00358 0.00443 0.00801 2.07195 A8 2.17055 0.00107 0.00183 0.00026 0.00209 2.17264 A9 2.01926 0.00004 -0.00239 0.00322 0.00083 2.02009 A10 2.09337 -0.00110 0.00055 -0.00348 -0.00293 2.09045 A11 2.08422 0.00030 0.00012 0.00102 0.00114 2.08536 A12 2.11269 0.00012 0.00016 0.00047 0.00063 2.11333 A13 2.08627 -0.00043 -0.00028 -0.00149 -0.00177 2.08450 A14 2.11458 0.00013 -0.00090 0.00108 0.00018 2.11476 A15 2.09867 -0.00003 0.00026 -0.00023 0.00003 2.09870 A16 2.06994 -0.00010 0.00065 -0.00086 -0.00021 2.06973 A17 2.07431 -0.00008 0.00070 -0.00096 -0.00026 2.07405 A18 2.06470 -0.00001 0.00118 -0.00152 -0.00034 2.06437 A19 2.14417 0.00008 -0.00189 0.00248 0.00060 2.14477 A20 2.10446 0.00011 -0.00013 0.00019 0.00006 2.10452 A21 2.08611 0.00003 -0.00040 0.00105 0.00065 2.08676 A22 2.09262 -0.00015 0.00053 -0.00124 -0.00071 2.09191 A23 2.09544 0.00064 -0.00034 0.00215 0.00181 2.09725 A24 2.07287 -0.00055 0.00106 -0.00317 -0.00211 2.07076 A25 2.11488 -0.00008 -0.00072 0.00103 0.00031 2.11518 A26 1.96132 0.00137 0.00019 0.00415 0.00434 1.96566 A27 2.17126 0.00075 0.00204 -0.00024 0.00180 2.17306 A28 2.15061 -0.00212 -0.00223 -0.00391 -0.00614 2.14446 A29 2.02639 -0.00093 -0.00360 0.00076 -0.00284 2.02355 A30 1.87768 0.00051 0.00154 -0.00052 0.00102 1.87870 A31 1.89573 -0.00001 0.00153 -0.00105 0.00047 1.89620 A32 1.89573 -0.00001 0.00153 -0.00105 0.00047 1.89620 A33 1.95653 -0.00030 -0.00233 0.00139 -0.00092 1.95561 A34 1.95653 -0.00030 -0.00233 0.00139 -0.00092 1.95561 A35 1.88014 0.00011 0.00024 -0.00030 -0.00003 1.88011 A36 1.91089 0.00046 0.00125 0.00016 0.00141 1.91230 A37 1.93902 -0.00017 -0.00160 0.00126 -0.00033 1.93869 A38 1.93902 -0.00017 -0.00160 0.00126 -0.00033 1.93869 A39 1.89052 -0.00014 0.00092 -0.00163 -0.00071 1.88981 A40 1.89052 -0.00014 0.00092 -0.00163 -0.00071 1.88981 A41 1.89255 0.00016 0.00020 0.00041 0.00063 1.89319 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07148 0.00025 0.00067 0.00103 0.00171 -1.06977 D3 1.07148 -0.00025 -0.00067 -0.00103 -0.00171 1.06977 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -1.02016 -0.00006 -0.00100 0.00076 -0.00024 -1.02040 D38 1.02016 0.00006 0.00100 -0.00076 0.00024 1.02040 D39 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D40 -1.05425 0.00002 0.00094 -0.00112 -0.00018 -1.05443 D41 1.05425 -0.00002 -0.00094 0.00112 0.00018 1.05443 D42 1.05855 -0.00015 -0.00148 0.00081 -0.00069 1.05786 D43 -3.13729 -0.00013 -0.00055 -0.00031 -0.00087 -3.13816 D44 -1.02879 -0.00016 -0.00242 0.00193 -0.00051 -1.02930 D45 -1.05855 0.00015 0.00148 -0.00081 0.00069 -1.05786 D46 1.02879 0.00016 0.00242 -0.00193 0.00051 1.02930 D47 3.13729 0.00013 0.00055 0.00031 0.00087 3.13816 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.026695 0.001800 NO RMS Displacement 0.009209 0.001200 NO Predicted change in Energy=-7.093284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130252 -0.000000 0.271628 2 8 0 0.197669 0.000000 1.693148 3 6 0 1.419879 0.000000 2.289226 4 6 0 2.635933 -0.000000 1.600710 5 6 0 3.825768 -0.000000 2.315630 6 6 0 3.829823 0.000000 3.708995 7 6 0 2.604561 0.000000 4.388195 8 6 0 1.413630 0.000000 3.688947 9 1 0 0.461324 0.000000 4.203639 10 1 0 2.593965 0.000000 5.469310 11 6 0 5.138401 0.000000 4.408086 12 8 0 5.009004 0.000000 5.754693 13 6 0 6.241777 0.000000 6.508059 14 6 0 5.881029 0.000000 7.978043 15 1 0 6.793326 0.000000 8.578573 16 1 0 5.299077 0.885739 8.239466 17 1 0 5.299077 -0.885738 8.239466 18 1 0 6.821514 -0.881369 6.228496 19 1 0 6.821514 0.881369 6.228496 20 8 0 6.213765 -0.000000 3.851147 21 1 0 4.774682 -0.000000 1.794961 22 1 0 2.665473 -0.000000 0.520560 23 1 0 -0.929415 0.000000 0.026799 24 1 0 0.600462 0.893912 -0.147495 25 1 0 0.600462 -0.893912 -0.147495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423118 0.000000 3 C 2.394543 1.359819 0.000000 4 C 2.836352 2.440016 1.397441 0.000000 5 C 4.223124 3.681112 2.406033 1.388098 0.000000 6 C 5.049981 4.154056 2.797065 2.422858 1.393372 7 C 4.802949 3.613365 2.410216 2.787661 2.405592 8 C 3.650359 2.337044 1.399735 2.419660 2.775681 9 H 3.945924 2.524298 2.140983 3.391779 3.857987 10 H 5.752024 4.472319 3.389899 3.868828 3.385711 11 C 6.495524 5.637529 4.279833 3.760812 2.470097 12 O 7.339361 6.296435 4.989116 4.784041 3.636923 13 C 8.731770 7.727523 6.406969 6.089679 4.838757 14 C 9.615625 8.473517 7.229418 7.155489 6.023871 15 H 10.649032 9.534766 8.272231 8.122468 6.930430 16 H 9.538748 8.346447 7.158077 7.207631 6.168226 17 H 9.538748 8.346447 7.158077 7.207631 6.168226 18 H 9.001893 8.075985 6.743317 6.301770 5.006180 19 H 9.001893 8.075985 6.743317 6.301770 5.006180 20 O 7.058476 6.391430 5.041918 4.226742 2.839075 21 H 4.887870 4.578146 3.391017 2.147553 1.082374 22 H 2.547413 2.732219 2.163257 1.080553 2.137418 23 H 1.087582 2.011724 3.261557 3.897293 5.277357 24 H 1.093544 2.085494 2.721788 2.828152 4.155558 25 H 1.093544 2.085494 2.721788 2.828152 4.155558 6 7 8 9 10 6 C 0.000000 7 C 1.400921 0.000000 8 C 2.416276 1.381037 0.000000 9 H 3.404623 2.151168 1.082495 0.000000 10 H 2.150826 1.081167 2.136091 2.479936 0.000000 11 C 1.483613 2.533919 3.793558 4.681544 2.756874 12 O 2.361218 2.765622 4.146567 4.804910 2.431842 13 C 3.694899 4.209889 5.590921 6.222860 3.792826 14 C 4.736266 4.860273 6.193060 6.604493 4.135036 15 H 5.700450 5.924949 7.269771 7.696382 5.225145 16 H 4.844420 4.783016 6.048839 6.362098 3.971892 17 H 4.844420 4.783016 6.048839 6.362098 3.971892 18 H 4.009354 4.684679 6.039150 6.732673 4.384672 19 H 4.009354 4.684679 6.039150 6.732673 4.384672 20 O 2.388177 3.648942 4.802875 5.763231 3.965022 21 H 2.134546 3.381463 3.857960 4.940323 4.272747 22 H 3.394382 3.868114 3.406726 4.292242 4.949266 23 H 6.017384 5.613444 4.347549 4.402288 6.483450 24 H 5.108852 5.038648 4.022263 4.444187 6.026743 25 H 5.108852 5.038648 4.022263 4.444187 6.026743 11 12 13 14 15 11 C 0.000000 12 O 1.352810 0.000000 13 C 2.372198 1.444745 0.000000 14 C 3.646380 2.388244 1.513602 0.000000 15 H 4.486840 3.340374 2.142716 1.092210 0.000000 16 H 3.935711 2.653822 2.161246 1.091578 1.769832 17 H 3.935711 2.653822 2.161246 1.091578 1.769832 18 H 2.631269 2.070385 1.091358 2.173071 2.510073 19 H 2.631269 2.070385 1.091358 2.173071 2.510073 20 O 1.211028 2.252762 2.657060 4.140287 4.762819 21 H 2.638317 3.966660 4.936159 6.281282 7.077592 22 H 4.607410 5.734831 6.974245 8.121197 9.053769 23 H 7.484254 8.250672 9.666060 10.469212 11.522740 24 H 6.491940 7.420926 8.770400 9.731794 10.737546 25 H 6.491940 7.420926 8.770400 9.731794 10.737546 16 17 18 19 20 16 H 0.000000 17 H 1.771477 0.000000 18 H 3.079689 2.522267 0.000000 19 H 2.522267 3.079689 1.762738 0.000000 20 O 4.569303 4.569303 2.607290 2.607290 0.000000 21 H 6.526191 6.526191 4.962114 4.962114 2.509754 22 H 8.203774 8.203774 7.115478 7.115478 4.866537 23 H 10.345363 10.345363 9.965679 9.965679 8.102509 24 H 9.613437 9.776771 9.083302 8.908138 6.949633 25 H 9.776771 9.613437 8.908138 9.083302 6.949633 21 22 23 24 25 21 H 0.000000 22 H 2.464317 0.000000 23 H 5.971860 3.628639 0.000000 24 H 4.690024 2.347264 1.780443 0.000000 25 H 4.690024 2.347264 1.780443 1.787824 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.044073 2.645791 -0.000000 2 8 0 -2.633445 2.833916 -0.000000 3 6 0 -1.828219 1.738143 -0.000000 4 6 0 -2.287941 0.418486 -0.000000 5 6 0 -1.371587 -0.624162 0.000000 6 6 0 0.000000 -0.378739 0.000000 7 6 0 0.448908 0.948311 -0.000000 8 6 0 -0.452223 1.994841 -0.000000 9 1 0 -0.116306 3.023897 -0.000000 10 1 0 1.510666 1.152255 -0.000000 11 6 0 0.922035 -1.541046 0.000000 12 8 0 2.223732 -1.172695 0.000000 13 6 0 3.185596 -2.250705 0.000000 14 6 0 4.567264 -1.632657 0.000000 15 1 0 5.321396 -2.422724 0.000000 16 1 0 4.720296 -1.013310 -0.885738 17 1 0 4.720296 -1.013310 0.885738 18 1 0 3.014322 -2.871121 0.881369 19 1 0 3.014322 -2.871121 -0.881369 20 8 0 0.566582 -2.698733 0.000000 21 1 0 -1.713991 -1.650950 0.000000 22 1 0 -3.345357 0.196076 -0.000000 23 1 0 -4.474628 3.644519 -0.000000 24 1 0 -4.372260 2.108154 -0.893912 25 1 0 -4.372260 2.108154 0.893912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5500823 0.3328894 0.2960931 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.5736814133 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.33D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.32D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000000 0.000000 0.004514 Ang= 0.52 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') 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) = -614.161985347 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071839 0.000000000 0.000494596 2 8 0.000814681 -0.000000000 0.000375318 3 6 -0.000685295 -0.000000000 -0.000584585 4 6 -0.000415817 0.000000000 -0.000091800 5 6 0.000146434 -0.000000000 0.000004000 6 6 0.000413350 -0.000000000 -0.000026764 7 6 -0.000021531 0.000000000 0.000045775 8 6 -0.000014428 0.000000000 0.000003533 9 1 -0.000134629 0.000000000 -0.000031890 10 1 -0.000019961 0.000000000 0.000119954 11 6 -0.000181959 0.000000000 0.000717534 12 8 -0.000366820 -0.000000000 -0.000971763 13 6 0.000075093 0.000000000 0.000451367 14 6 0.000145157 -0.000000000 -0.000243317 15 1 0.000015476 0.000000000 0.000166878 16 1 0.000029335 0.000003194 0.000014766 17 1 0.000029335 -0.000003194 0.000014766 18 1 0.000031421 0.000032440 0.000007687 19 1 0.000031421 -0.000032440 0.000007687 20 8 -0.000078653 -0.000000000 -0.000126568 21 1 0.000031199 -0.000000000 -0.000035144 22 1 -0.000014847 -0.000000000 -0.000107720 23 1 0.000008737 -0.000000000 -0.000069802 24 1 0.000045231 0.000006301 -0.000067255 25 1 0.000045231 -0.000006301 -0.000067255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971763 RMS 0.000238946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176289 RMS 0.000162765 Search for a local minimum. Step number 5 out of a maximum of 123 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= -6.39D-05 DEPred=-7.09D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.4270D+00 5.7852D-02 Trust test= 9.01D-01 RLast= 1.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01280 0.01515 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05071 0.05403 0.05509 0.05605 Eigenvalues --- 0.09645 0.10301 0.10822 0.13499 0.14892 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16043 0.16224 0.21409 Eigenvalues --- 0.22090 0.22580 0.22983 0.24480 0.24894 Eigenvalues --- 0.25000 0.25083 0.25678 0.27816 0.28008 Eigenvalues --- 0.29037 0.31786 0.32507 0.34425 0.34764 Eigenvalues --- 0.34789 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34828 Eigenvalues --- 0.36605 0.38124 0.38661 0.41505 0.41605 Eigenvalues --- 0.41806 0.44126 0.51198 0.81533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.66118872D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98731 0.01269 Iteration 1 RMS(Cart)= 0.00118831 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 6.06D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68930 -0.00030 -0.00004 -0.00080 -0.00084 2.68847 R2 2.05523 0.00001 -0.00001 0.00010 0.00009 2.05532 R3 2.06650 0.00005 -0.00000 0.00020 0.00019 2.06669 R4 2.06650 0.00005 -0.00000 0.00020 0.00019 2.06669 R5 2.56969 -0.00118 -0.00012 -0.00276 -0.00287 2.56681 R6 2.64078 -0.00017 -0.00003 -0.00018 -0.00021 2.64057 R7 2.64511 -0.00003 -0.00004 0.00033 0.00029 2.64541 R8 2.62313 0.00026 -0.00002 0.00066 0.00065 2.62377 R9 2.04195 0.00011 0.00000 0.00029 0.00029 2.04224 R10 2.63309 0.00018 -0.00000 0.00043 0.00043 2.63352 R11 2.04539 0.00004 -0.00001 0.00016 0.00016 2.04555 R12 2.64736 0.00018 -0.00001 0.00054 0.00052 2.64788 R13 2.80362 -0.00022 0.00000 -0.00055 -0.00054 2.80308 R14 2.60978 0.00006 0.00001 -0.00004 -0.00003 2.60975 R15 2.04311 0.00012 -0.00001 0.00037 0.00036 2.04347 R16 2.04562 0.00010 -0.00001 0.00032 0.00031 2.04593 R17 2.55644 -0.00055 0.00006 -0.00197 -0.00192 2.55452 R18 2.28851 -0.00001 0.00001 0.00002 0.00003 2.28854 R19 2.73017 0.00053 -0.00004 0.00169 0.00165 2.73183 R20 2.86029 -0.00010 0.00003 -0.00065 -0.00062 2.85967 R21 2.06237 -0.00001 -0.00001 0.00005 0.00004 2.06241 R22 2.06237 -0.00001 -0.00001 0.00005 0.00004 2.06241 R23 2.06398 0.00011 -0.00001 0.00034 0.00033 2.06431 R24 2.06278 -0.00001 0.00000 -0.00002 -0.00002 2.06276 R25 2.06278 -0.00001 0.00000 -0.00002 -0.00002 2.06276 A1 1.84525 0.00010 -0.00008 0.00136 0.00128 1.84652 A2 1.94171 0.00003 0.00000 0.00020 0.00020 1.94191 A3 1.94171 0.00003 0.00000 0.00020 0.00020 1.94191 A4 1.90993 -0.00004 0.00002 -0.00033 -0.00031 1.90962 A5 1.90993 -0.00004 0.00002 -0.00033 -0.00031 1.90962 A6 1.91392 -0.00009 0.00003 -0.00102 -0.00099 1.91293 A7 2.07195 -0.00051 -0.00010 -0.00104 -0.00115 2.07080 A8 2.17264 -0.00013 -0.00003 -0.00022 -0.00025 2.17240 A9 2.02009 -0.00006 -0.00001 0.00003 0.00002 2.02012 A10 2.09045 0.00019 0.00004 0.00019 0.00023 2.09067 A11 2.08536 -0.00007 -0.00001 -0.00016 -0.00018 2.08518 A12 2.11333 0.00001 -0.00001 0.00009 0.00008 2.11340 A13 2.08450 0.00005 0.00002 0.00008 0.00010 2.08460 A14 2.11476 -0.00006 -0.00000 0.00003 0.00002 2.11478 A15 2.09870 0.00001 -0.00000 -0.00007 -0.00007 2.09863 A16 2.06973 0.00004 0.00000 0.00004 0.00004 2.06977 A17 2.07405 -0.00000 0.00000 -0.00008 -0.00008 2.07397 A18 2.06437 0.00019 0.00000 0.00053 0.00053 2.06490 A19 2.14477 -0.00019 -0.00001 -0.00044 -0.00045 2.14432 A20 2.10452 -0.00003 -0.00000 -0.00008 -0.00008 2.10444 A21 2.08676 0.00004 -0.00001 0.00023 0.00022 2.08698 A22 2.09191 -0.00000 0.00001 -0.00015 -0.00014 2.09177 A23 2.09725 -0.00003 -0.00002 0.00011 0.00009 2.09733 A24 2.07076 -0.00008 0.00003 -0.00080 -0.00078 2.06998 A25 2.11518 0.00011 -0.00000 0.00069 0.00069 2.11587 A26 1.96566 -0.00007 -0.00006 0.00009 0.00003 1.96569 A27 2.17306 -0.00013 -0.00002 -0.00044 -0.00046 2.17260 A28 2.14446 0.00021 0.00008 0.00035 0.00043 2.14489 A29 2.02355 0.00013 0.00004 0.00061 0.00064 2.02419 A30 1.87870 0.00024 -0.00001 0.00132 0.00131 1.88001 A31 1.89620 -0.00007 -0.00001 0.00002 0.00001 1.89621 A32 1.89620 -0.00007 -0.00001 0.00002 0.00001 1.89621 A33 1.95561 -0.00006 0.00001 -0.00029 -0.00028 1.95533 A34 1.95561 -0.00006 0.00001 -0.00029 -0.00028 1.95533 A35 1.88011 -0.00000 0.00000 -0.00076 -0.00076 1.87935 A36 1.91230 0.00018 -0.00002 0.00125 0.00123 1.91353 A37 1.93869 -0.00001 0.00000 -0.00005 -0.00005 1.93865 A38 1.93869 -0.00001 0.00000 -0.00005 -0.00005 1.93865 A39 1.88981 -0.00008 0.00001 -0.00059 -0.00058 1.88923 A40 1.88981 -0.00008 0.00001 -0.00059 -0.00058 1.88923 A41 1.89319 0.00001 -0.00001 -0.00002 -0.00002 1.89316 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06977 0.00003 -0.00002 0.00052 0.00050 -1.06928 D3 1.06977 -0.00003 0.00002 -0.00052 -0.00050 1.06928 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D17 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D18 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D31 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D32 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -1.02040 0.00004 0.00000 0.00044 0.00045 -1.01996 D38 1.02040 -0.00004 -0.00000 -0.00044 -0.00045 1.01996 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.05443 0.00001 0.00000 0.00005 0.00005 -1.05438 D41 1.05443 -0.00001 -0.00000 -0.00005 -0.00005 1.05438 D42 1.05786 -0.00004 0.00001 -0.00070 -0.00069 1.05717 D43 -3.13816 -0.00003 0.00001 -0.00066 -0.00064 -3.13880 D44 -1.02930 -0.00005 0.00001 -0.00075 -0.00074 -1.03004 D45 -1.05786 0.00004 -0.00001 0.00070 0.00069 -1.05717 D46 1.02930 0.00005 -0.00001 0.00075 0.00074 1.03004 D47 3.13816 0.00003 -0.00001 0.00066 0.00064 3.13880 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.004565 0.001800 NO RMS Displacement 0.001189 0.001200 YES Predicted change in Energy=-4.330746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131866 -0.000000 0.273115 2 8 0 0.198029 0.000000 1.694251 3 6 0 1.419040 0.000000 2.289323 4 6 0 2.634634 -0.000000 1.600223 5 6 0 3.825010 -0.000000 2.314907 6 6 0 3.829581 0.000000 3.708498 7 6 0 2.604273 0.000000 4.388187 8 6 0 1.413208 0.000000 3.689201 9 1 0 0.460512 0.000000 4.203516 10 1 0 2.593751 0.000000 5.469493 11 6 0 5.137795 0.000000 4.407665 12 8 0 5.008322 0.000000 5.753246 13 6 0 6.241259 0.000000 6.508018 14 6 0 5.881384 0.000000 7.977876 15 1 0 6.793415 0.000000 8.579133 16 1 0 5.299541 0.885722 8.239553 17 1 0 5.299541 -0.885722 8.239553 18 1 0 6.821438 -0.881144 6.228568 19 1 0 6.821438 0.881144 6.228568 20 8 0 6.213003 -0.000000 3.850397 21 1 0 4.773781 -0.000000 1.793806 22 1 0 2.663696 -0.000000 0.519906 23 1 0 -0.927321 0.000000 0.026004 24 1 0 0.602877 0.893684 -0.145861 25 1 0 0.602877 -0.893684 -0.145861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422675 0.000000 3 C 2.392051 1.358300 0.000000 4 C 2.832855 2.438419 1.397329 0.000000 5 C 4.219980 3.679702 2.406106 1.388441 0.000000 6 C 5.047272 4.152754 2.797279 2.423370 1.393598 7 C 4.800689 3.612105 2.410396 2.788129 2.405969 8 C 3.648490 2.335912 1.399890 2.419857 2.775873 9 H 3.944117 2.522956 2.140773 3.391746 3.858327 10 H 5.750062 4.471234 3.390196 3.869485 3.386356 11 C 6.492597 5.635947 4.279779 3.761322 2.470433 12 O 7.335643 6.293994 4.988157 4.783513 3.636262 13 C 8.729187 7.726124 6.407120 6.090500 4.839467 14 C 9.613548 8.472572 7.229949 7.156525 6.024773 15 H 10.647354 9.534186 8.273186 8.124077 6.931951 16 H 9.536955 8.345712 7.158774 7.208810 6.169293 17 H 9.536955 8.345712 7.158774 7.208810 6.169293 18 H 8.999677 8.075022 6.743884 6.302960 5.007168 19 H 8.999677 8.075022 6.743884 6.302960 5.007168 20 O 7.055294 6.389748 5.041729 4.227056 2.839056 21 H 4.884657 4.576835 3.391139 2.147888 1.082457 22 H 2.543830 2.731044 2.163332 1.080708 2.137915 23 H 1.087631 2.012327 3.260065 3.894315 5.274820 24 H 1.093647 2.085326 2.719359 2.824096 4.151649 25 H 1.093647 2.085326 2.719359 2.824096 4.151649 6 7 8 9 10 6 C 0.000000 7 C 1.401198 0.000000 8 C 2.416450 1.381021 0.000000 9 H 3.405242 2.151701 1.082659 0.000000 10 H 2.151366 1.081357 2.136146 2.480606 0.000000 11 C 1.483326 2.533596 3.793249 4.681736 2.756743 12 O 2.360175 2.764568 4.145494 4.804606 2.431186 13 C 3.695065 4.209673 5.590689 6.223164 3.792473 14 C 4.736822 4.860589 6.193330 6.605426 4.135277 15 H 5.701525 5.925616 7.270354 7.697511 5.225613 16 H 4.845178 4.783513 6.049281 6.363199 3.972284 17 H 4.845178 4.783513 6.049281 6.363199 3.972284 18 H 4.009784 4.684857 6.039350 6.733396 4.384739 19 H 4.009784 4.684857 6.039350 6.733396 4.384739 20 O 2.387642 3.648581 4.802501 5.763319 3.964902 21 H 2.134844 3.381949 3.858234 4.940748 4.273546 22 H 3.395056 3.868738 3.407074 4.292203 4.950081 23 H 6.015720 5.612557 4.347078 4.402009 6.483018 24 H 5.105524 5.036055 4.020324 4.442524 6.024487 25 H 5.105524 5.036055 4.020324 4.442524 6.024487 11 12 13 14 15 11 C 0.000000 12 O 1.351796 0.000000 13 C 2.372576 1.445620 0.000000 14 C 3.646825 2.389815 1.513272 0.000000 15 H 4.488009 3.342483 2.143453 1.092387 0.000000 16 H 3.936246 2.655379 2.160915 1.091568 1.769598 17 H 3.936246 2.655379 2.160915 1.091568 1.769598 18 H 2.631873 2.071167 1.091381 2.172601 2.510449 19 H 2.631873 2.071167 1.091381 2.172601 2.510449 20 O 1.211041 2.252131 2.657771 4.140780 4.764223 21 H 2.639084 3.966381 4.937336 6.282476 7.079518 22 H 4.608235 5.734555 6.975417 8.122490 9.055701 23 H 7.482284 8.248221 9.664629 10.468560 11.522403 24 H 6.488355 7.416608 8.767219 9.729153 10.735313 25 H 6.488355 7.416608 8.767219 9.729153 10.735313 16 17 18 19 20 16 H 0.000000 17 H 1.771445 0.000000 18 H 3.079293 2.521954 0.000000 19 H 2.521954 3.079293 1.762287 0.000000 20 O 4.569859 4.569859 2.608122 2.608122 0.000000 21 H 6.527525 6.527525 4.963509 4.963509 2.510164 22 H 8.205190 8.205190 7.117025 7.117025 4.867212 23 H 10.345081 10.345081 9.964510 9.964510 8.100013 24 H 9.611134 9.774462 9.080410 8.905279 6.945665 25 H 9.774462 9.611134 8.905279 9.080410 6.945665 21 22 23 24 25 21 H 0.000000 22 H 2.464808 0.000000 23 H 5.968893 3.624823 0.000000 24 H 4.685875 2.342838 1.780369 0.000000 25 H 4.685875 2.342838 1.780369 1.787368 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.044867 2.640138 0.000000 2 8 0 -2.635034 2.830863 0.000000 3 6 0 -1.829898 1.736910 0.000000 4 6 0 -2.288932 0.417132 0.000000 5 6 0 -1.371651 -0.625156 0.000000 6 6 0 0.000000 -0.378803 0.000000 7 6 0 0.448029 0.948836 -0.000000 8 6 0 -0.453934 1.994628 -0.000000 9 1 0 -0.119508 3.024341 -0.000000 10 1 0 1.509779 1.153824 -0.000000 11 6 0 0.923228 -1.539797 0.000000 12 8 0 2.223526 -1.170231 -0.000000 13 6 0 3.187901 -2.247169 -0.000000 14 6 0 4.568972 -1.628595 -0.000000 15 1 0 5.324575 -2.417500 -0.000000 16 1 0 4.721642 -1.009153 -0.885722 17 1 0 4.721642 -1.009153 0.885722 18 1 0 3.017448 -2.868173 0.881144 19 1 0 3.017448 -2.868173 -0.881144 20 8 0 0.568602 -2.697752 0.000000 21 1 0 -1.713460 -1.652229 0.000000 22 1 0 -3.346372 0.194085 0.000000 23 1 0 -4.478598 3.637543 0.000000 24 1 0 -4.372217 2.101403 -0.893684 25 1 0 -4.372217 2.101403 0.893684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5499865 0.3330087 0.2961856 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.6604560980 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.33D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.32D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000473 Ang= -0.05 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') 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) = -614.161989307 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019019 0.000000000 0.000025580 2 8 -0.000088227 -0.000000000 -0.000080992 3 6 0.000086719 -0.000000000 0.000009976 4 6 -0.000005306 0.000000000 0.000013418 5 6 0.000005609 0.000000000 0.000064973 6 6 0.000044451 -0.000000000 -0.000186464 7 6 -0.000010581 0.000000000 0.000025134 8 6 -0.000004822 0.000000000 0.000004806 9 1 -0.000007604 -0.000000000 -0.000018955 10 1 0.000011161 -0.000000000 -0.000015563 11 6 -0.000055967 0.000000000 0.000186134 12 8 -0.000069173 0.000000000 0.000121431 13 6 0.000195471 -0.000000000 0.000069255 14 6 -0.000081454 0.000000000 -0.000063588 15 1 -0.000005036 -0.000000000 -0.000029908 16 1 -0.000006429 0.000005662 0.000027491 17 1 -0.000006429 -0.000005662 0.000027491 18 1 -0.000058868 0.000015148 -0.000041539 19 1 -0.000058868 -0.000015148 -0.000041539 20 8 0.000115272 -0.000000000 -0.000171982 21 1 -0.000014249 0.000000000 0.000005748 22 1 0.000025656 0.000000000 0.000039840 23 1 0.000018037 0.000000000 0.000038950 24 1 -0.000005171 0.000001655 -0.000004848 25 1 -0.000005171 -0.000001655 -0.000004848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195471 RMS 0.000056269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181679 RMS 0.000039847 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.96D-06 DEPred=-4.33D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-03 DXNew= 1.4270D+00 1.7183D-02 Trust test= 9.14D-01 RLast= 5.73D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01280 0.01515 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05061 0.05400 0.05598 0.05683 Eigenvalues --- 0.09687 0.10291 0.10667 0.13505 0.14575 Eigenvalues --- 0.15979 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16024 0.16070 0.16700 0.21539 Eigenvalues --- 0.22368 0.22657 0.22964 0.23939 0.24641 Eigenvalues --- 0.25014 0.25076 0.26182 0.27740 0.28059 Eigenvalues --- 0.29014 0.31495 0.33230 0.34640 0.34761 Eigenvalues --- 0.34775 0.34805 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35105 Eigenvalues --- 0.37070 0.38116 0.38910 0.41517 0.41557 Eigenvalues --- 0.41933 0.45489 0.51678 0.81637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.17114536D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89837 0.08730 0.01433 Iteration 1 RMS(Cart)= 0.00067699 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.10D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68847 -0.00006 0.00004 -0.00024 -0.00020 2.68827 R2 2.05532 -0.00003 -0.00002 -0.00004 -0.00006 2.05527 R3 2.06669 0.00000 -0.00002 0.00004 0.00001 2.06671 R4 2.06669 0.00000 -0.00002 0.00004 0.00001 2.06671 R5 2.56681 0.00010 0.00016 -0.00005 0.00011 2.56693 R6 2.64057 0.00001 -0.00001 0.00003 0.00001 2.64058 R7 2.64541 -0.00002 -0.00007 0.00004 -0.00003 2.64538 R8 2.62377 0.00000 -0.00008 0.00014 0.00006 2.62383 R9 2.04224 -0.00004 -0.00003 -0.00005 -0.00008 2.04216 R10 2.63352 -0.00009 -0.00005 -0.00011 -0.00015 2.63337 R11 2.04555 -0.00002 -0.00002 -0.00001 -0.00003 2.04552 R12 2.64788 0.00001 -0.00007 0.00012 0.00005 2.64793 R13 2.80308 0.00001 0.00006 -0.00006 -0.00000 2.80308 R14 2.60975 -0.00001 0.00001 -0.00003 -0.00002 2.60973 R15 2.04347 -0.00002 -0.00005 0.00003 -0.00001 2.04346 R16 2.04593 -0.00000 -0.00004 0.00006 0.00002 2.04595 R17 2.55452 0.00007 0.00026 -0.00020 0.00006 2.55458 R18 2.28854 0.00018 0.00000 0.00021 0.00022 2.28875 R19 2.73183 -0.00004 -0.00021 0.00022 0.00000 2.73183 R20 2.85967 -0.00002 0.00010 -0.00019 -0.00009 2.85958 R21 2.06241 -0.00003 -0.00001 -0.00007 -0.00008 2.06233 R22 2.06241 -0.00003 -0.00001 -0.00007 -0.00008 2.06233 R23 2.06431 -0.00002 -0.00004 0.00002 -0.00003 2.06428 R24 2.06276 0.00001 0.00000 0.00003 0.00003 2.06280 R25 2.06276 0.00001 0.00000 0.00003 0.00003 2.06280 A1 1.84652 -0.00006 -0.00022 -0.00006 -0.00028 1.84624 A2 1.94191 0.00002 -0.00002 0.00014 0.00013 1.94204 A3 1.94191 0.00002 -0.00002 0.00014 0.00013 1.94204 A4 1.90962 0.00001 0.00005 -0.00006 -0.00001 1.90961 A5 1.90962 0.00001 0.00005 -0.00006 -0.00001 1.90961 A6 1.91293 0.00001 0.00013 -0.00011 0.00002 1.91296 A7 2.07080 0.00013 0.00000 0.00041 0.00041 2.07122 A8 2.17240 0.00011 -0.00000 0.00038 0.00037 2.17277 A9 2.02012 -0.00009 -0.00001 -0.00030 -0.00031 2.01980 A10 2.09067 -0.00002 0.00002 -0.00008 -0.00006 2.09061 A11 2.08518 0.00002 0.00000 0.00005 0.00005 2.08523 A12 2.11340 0.00002 -0.00002 0.00014 0.00012 2.11353 A13 2.08460 -0.00003 0.00002 -0.00019 -0.00018 2.08443 A14 2.11478 -0.00000 -0.00000 -0.00002 -0.00002 2.11476 A15 2.09863 -0.00000 0.00001 -0.00001 -0.00000 2.09863 A16 2.06977 0.00000 -0.00000 0.00003 0.00003 2.06980 A17 2.07397 0.00000 0.00001 -0.00001 0.00000 2.07397 A18 2.06490 0.00007 -0.00005 0.00034 0.00029 2.06519 A19 2.14432 -0.00007 0.00004 -0.00033 -0.00029 2.14403 A20 2.10444 0.00001 0.00001 0.00001 0.00002 2.10446 A21 2.08698 -0.00001 -0.00003 -0.00003 -0.00006 2.08692 A22 2.09177 0.00001 0.00002 0.00002 0.00004 2.09181 A23 2.09733 -0.00000 -0.00003 0.00004 0.00001 2.09734 A24 2.06998 -0.00002 0.00011 -0.00028 -0.00017 2.06981 A25 2.11587 0.00002 -0.00007 0.00023 0.00016 2.11603 A26 1.96569 -0.00002 -0.00007 0.00002 -0.00005 1.96565 A27 2.17260 -0.00011 0.00002 -0.00042 -0.00040 2.17220 A28 2.14489 0.00012 0.00004 0.00040 0.00045 2.14534 A29 2.02419 -0.00006 -0.00002 -0.00018 -0.00021 2.02399 A30 1.88001 -0.00007 -0.00015 -0.00016 -0.00031 1.87970 A31 1.89621 -0.00002 -0.00001 -0.00038 -0.00039 1.89583 A32 1.89621 -0.00002 -0.00001 -0.00038 -0.00039 1.89583 A33 1.95533 0.00006 0.00004 0.00037 0.00041 1.95574 A34 1.95533 0.00006 0.00004 0.00037 0.00041 1.95574 A35 1.87935 -0.00001 0.00008 0.00012 0.00020 1.87955 A36 1.91353 -0.00005 -0.00015 -0.00009 -0.00024 1.91330 A37 1.93865 0.00004 0.00001 0.00022 0.00023 1.93887 A38 1.93865 0.00004 0.00001 0.00022 0.00023 1.93887 A39 1.88923 -0.00000 0.00007 -0.00017 -0.00010 1.88913 A40 1.88923 -0.00000 0.00007 -0.00017 -0.00010 1.88913 A41 1.89316 -0.00003 -0.00001 -0.00002 -0.00003 1.89314 D1 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.06928 -0.00002 -0.00007 -0.00003 -0.00011 -1.06938 D3 1.06928 0.00002 0.00007 0.00003 0.00011 1.06938 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D21 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D31 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D35 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D36 -3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D37 -1.01996 0.00002 -0.00004 0.00013 0.00009 -1.01986 D38 1.01996 -0.00002 0.00004 -0.00013 -0.00009 1.01986 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.05438 -0.00001 -0.00000 -0.00014 -0.00014 -1.05452 D41 1.05438 0.00001 0.00000 0.00014 0.00014 1.05452 D42 1.05717 0.00003 0.00008 0.00035 0.00043 1.05760 D43 -3.13880 0.00002 0.00008 0.00021 0.00029 -3.13852 D44 -1.03004 0.00004 0.00008 0.00048 0.00056 -1.02947 D45 -1.05717 -0.00003 -0.00008 -0.00035 -0.00043 -1.05760 D46 1.03004 -0.00004 -0.00008 -0.00048 -0.00056 1.02947 D47 3.13880 -0.00002 -0.00008 -0.00021 -0.00029 3.13852 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-3.085846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131105 -0.000000 0.273470 2 8 0 0.198346 0.000000 1.694452 3 6 0 1.419619 0.000000 2.289124 4 6 0 2.635236 -0.000000 1.600047 5 6 0 3.825660 -0.000000 2.314708 6 6 0 3.830244 0.000000 3.708217 7 6 0 2.604921 0.000000 4.387933 8 6 0 1.413842 0.000000 3.688988 9 1 0 0.461072 0.000000 4.203184 10 1 0 2.594478 0.000000 5.469233 11 6 0 5.138260 0.000000 4.407750 12 8 0 5.008344 0.000000 5.753320 13 6 0 6.241193 0.000000 6.508242 14 6 0 5.880701 0.000000 7.977898 15 1 0 6.792606 0.000000 8.579319 16 1 0 5.298843 0.885729 8.239594 17 1 0 5.298843 -0.885729 8.239594 18 1 0 6.821121 -0.881175 6.228536 19 1 0 6.821121 0.881175 6.228536 20 8 0 6.213504 -0.000000 3.850301 21 1 0 4.774399 -0.000000 1.793579 22 1 0 2.664455 -0.000000 0.519777 23 1 0 -0.928309 0.000000 0.027469 24 1 0 0.601674 0.893698 -0.145992 25 1 0 0.601674 -0.893698 -0.145992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422572 0.000000 3 C 2.392306 1.358360 0.000000 4 C 2.833810 2.438717 1.397337 0.000000 5 C 4.220947 3.679962 2.406177 1.388470 0.000000 6 C 5.047883 4.152822 2.797309 2.423309 1.393517 7 C 4.800893 3.611987 2.410382 2.788051 2.405923 8 C 3.648448 2.335723 1.399876 2.419808 2.775880 9 H 3.943542 2.522451 2.140663 3.391653 3.858341 10 H 5.750144 4.471065 3.390190 3.869400 3.386272 11 C 6.493372 5.636021 4.279821 3.761426 2.470576 12 O 7.335954 6.293687 4.987946 4.783442 3.636316 13 C 8.729579 7.725838 6.406913 6.090427 4.839476 14 C 9.613328 8.471768 7.229344 7.156118 6.024526 15 H 10.647193 9.533397 8.272578 8.123666 6.931675 16 H 9.536727 8.344967 7.158281 7.208530 6.169202 17 H 9.536727 8.344967 7.158281 7.208530 6.169202 18 H 8.999755 8.074375 6.743268 6.302461 5.006726 19 H 8.999755 8.074375 6.743268 6.302461 5.006726 20 O 7.056154 6.389821 5.041687 4.227014 2.838987 21 H 4.885787 4.577126 3.391181 2.147900 1.082442 22 H 2.545296 2.731584 2.163377 1.080665 2.137796 23 H 1.087600 2.012010 3.260038 3.895106 5.275574 24 H 1.093654 2.085330 2.719838 2.825371 4.153050 25 H 1.093654 2.085330 2.719838 2.825371 4.153050 6 7 8 9 10 6 C 0.000000 7 C 1.401224 0.000000 8 C 2.416479 1.381012 0.000000 9 H 3.405336 2.151796 1.082668 0.000000 10 H 2.151347 1.081350 2.136159 2.480787 0.000000 11 C 1.483325 2.533416 3.793140 4.681660 2.756370 12 O 2.360162 2.764186 4.145107 4.804229 2.430526 13 C 3.694971 4.209297 5.590305 6.222788 3.791843 14 C 4.736512 4.859895 6.192543 6.604609 4.134328 15 H 5.701159 5.924898 7.269556 7.696680 5.224645 16 H 4.845067 4.782993 6.048617 6.362480 3.971525 17 H 4.845067 4.782993 6.048617 6.362480 3.971525 18 H 4.009217 4.684082 6.038579 6.732663 4.383780 19 H 4.009217 4.684082 6.038579 6.732663 4.383780 20 O 2.387492 3.648413 4.802372 5.763246 3.964630 21 H 2.134776 3.381909 3.858227 4.940748 4.273463 22 H 3.394881 3.868614 3.407041 4.292130 4.949950 23 H 6.015957 5.612251 4.346538 4.400792 6.482501 24 H 5.106593 5.036683 4.020619 4.442274 6.025007 25 H 5.106593 5.036683 4.020619 4.442274 6.025007 11 12 13 14 15 11 C 0.000000 12 O 1.351827 0.000000 13 C 2.372452 1.445622 0.000000 14 C 3.646529 2.389509 1.513222 0.000000 15 H 4.487632 3.342134 2.143225 1.092372 0.000000 16 H 3.936157 2.655271 2.161045 1.091586 1.769536 17 H 3.936157 2.655271 2.161045 1.091586 1.769536 18 H 2.631302 2.070860 1.091339 2.172815 2.510670 19 H 2.631302 2.070860 1.091339 2.172815 2.510670 20 O 1.211157 2.252530 2.658085 4.140992 4.764343 21 H 2.639372 3.966646 4.937563 6.282492 7.079507 22 H 4.608258 5.734439 6.975297 8.122057 9.055266 23 H 7.482655 8.247983 9.664480 10.467662 11.521574 24 H 6.489675 7.417501 8.768221 9.729564 10.735799 25 H 6.489675 7.417501 8.768221 9.729564 10.735799 16 17 18 19 20 16 H 0.000000 17 H 1.771458 0.000000 18 H 3.079551 2.522242 0.000000 19 H 2.522242 3.079551 1.762349 0.000000 20 O 4.570231 4.570231 2.608001 2.608001 0.000000 21 H 6.527685 6.527685 4.963304 4.963304 2.510205 22 H 8.204882 8.204882 7.116479 7.116479 4.867046 23 H 10.344126 10.344126 9.964104 9.964104 8.100589 24 H 9.611530 9.774856 9.081096 8.905969 6.947064 25 H 9.774856 9.611530 8.905969 9.081096 6.947064 21 22 23 24 25 21 H 0.000000 22 H 2.464637 0.000000 23 H 5.969926 3.626337 0.000000 24 H 4.687458 2.344570 1.780346 0.000000 25 H 4.687458 2.344570 1.780346 1.787396 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.045881 2.639302 0.000000 2 8 0 -2.636092 2.829584 0.000000 3 6 0 -1.830801 1.735670 0.000000 4 6 0 -2.289204 0.415664 0.000000 5 6 0 -1.371460 -0.626256 0.000000 6 6 0 0.000000 -0.379302 0.000000 7 6 0 0.447445 0.948562 -0.000000 8 6 0 -0.454960 1.993962 0.000000 9 1 0 -0.121135 3.023879 -0.000000 10 1 0 1.509109 1.153958 -0.000000 11 6 0 0.924084 -1.539612 -0.000000 12 8 0 2.224121 -1.169018 -0.000000 13 6 0 3.189121 -2.245400 -0.000000 14 6 0 4.569599 -1.625623 -0.000000 15 1 0 5.325702 -2.414030 -0.000000 16 1 0 4.722001 -1.006093 -0.885729 17 1 0 4.722001 -1.006093 0.885729 18 1 0 3.018656 -2.866282 0.881175 19 1 0 3.018656 -2.866282 -0.881175 20 8 0 0.569817 -2.697798 -0.000000 21 1 0 -1.712832 -1.653459 0.000000 22 1 0 -3.346467 0.191987 0.000000 23 1 0 -4.479018 3.636932 0.000000 24 1 0 -4.373541 2.100765 -0.893698 25 1 0 -4.373541 2.100765 0.893698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5494799 0.3330234 0.2961905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.6583392317 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.33D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.32D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000237 Ang= -0.03 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') 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) = -614.161989654 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007457 -0.000000000 -0.000003584 2 8 -0.000029944 0.000000000 -0.000018855 3 6 0.000060331 -0.000000000 0.000008952 4 6 -0.000027966 0.000000000 0.000008993 5 6 -0.000009604 0.000000000 0.000029749 6 6 -0.000004486 -0.000000000 -0.000075879 7 6 -0.000023707 0.000000000 0.000013911 8 6 0.000002131 0.000000000 0.000016958 9 1 0.000005838 -0.000000000 -0.000006831 10 1 0.000005208 -0.000000000 -0.000013861 11 6 -0.000014206 0.000000000 0.000025902 12 8 -0.000023238 0.000000000 -0.000016422 13 6 0.000075095 -0.000000000 0.000026653 14 6 -0.000008252 -0.000000000 -0.000007003 15 1 0.000000103 -0.000000000 -0.000001612 16 1 -0.000000292 -0.000000827 -0.000000335 17 1 -0.000000292 0.000000827 -0.000000335 18 1 -0.000011259 0.000004480 0.000001881 19 1 -0.000011259 -0.000004480 0.000001881 20 8 0.000007241 0.000000000 0.000011679 21 1 -0.000007551 0.000000000 -0.000001992 22 1 -0.000000220 -0.000000000 -0.000004791 23 1 0.000001276 0.000000000 0.000002777 24 1 0.000003799 0.000000457 0.000001082 25 1 0.000003799 -0.000000457 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075879 RMS 0.000017426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050211 RMS 0.000011417 Search for a local minimum. Step number 7 out of a maximum of 123 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 7 DE= -3.47D-07 DEPred=-3.09D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.89D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01280 0.01515 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.05063 0.05355 0.05404 0.05599 Eigenvalues --- 0.09681 0.10292 0.10535 0.13504 0.14590 Eigenvalues --- 0.15851 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16071 0.16484 0.21152 Eigenvalues --- 0.21896 0.22357 0.22989 0.23071 0.24849 Eigenvalues --- 0.25048 0.25453 0.26959 0.27681 0.28536 Eigenvalues --- 0.29951 0.31778 0.34283 0.34608 0.34712 Eigenvalues --- 0.34791 0.34796 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34854 0.36516 Eigenvalues --- 0.37037 0.38574 0.38978 0.41366 0.41532 Eigenvalues --- 0.42302 0.45411 0.52193 0.82516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.15531809D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11306 -0.11769 0.00638 -0.00174 Iteration 1 RMS(Cart)= 0.00019616 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.54D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68827 -0.00000 -0.00001 -0.00001 -0.00002 2.68825 R2 2.05527 -0.00000 -0.00001 -0.00000 -0.00001 2.05526 R3 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R4 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R5 2.56693 0.00002 0.00004 0.00004 0.00008 2.56701 R6 2.64058 -0.00004 0.00001 -0.00009 -0.00008 2.64050 R7 2.64538 0.00000 0.00000 0.00001 0.00001 2.64539 R8 2.62383 -0.00001 0.00001 -0.00002 -0.00001 2.62382 R9 2.04216 0.00000 -0.00001 0.00002 0.00001 2.04217 R10 2.63337 -0.00003 -0.00002 -0.00005 -0.00007 2.63329 R11 2.04552 -0.00001 -0.00000 -0.00001 -0.00002 2.04550 R12 2.64793 0.00001 0.00000 0.00004 0.00004 2.64797 R13 2.80308 0.00003 0.00000 0.00011 0.00011 2.80318 R14 2.60973 -0.00001 -0.00000 -0.00002 -0.00002 2.60971 R15 2.04346 -0.00001 -0.00000 -0.00003 -0.00004 2.04342 R16 2.04595 -0.00001 0.00000 -0.00002 -0.00002 2.04593 R17 2.55458 -0.00000 0.00001 -0.00002 -0.00002 2.55457 R18 2.28875 0.00000 0.00002 0.00000 0.00003 2.28878 R19 2.73183 0.00005 -0.00000 0.00018 0.00017 2.73200 R20 2.85958 -0.00001 -0.00001 -0.00003 -0.00004 2.85953 R21 2.06233 -0.00001 -0.00001 -0.00003 -0.00003 2.06230 R22 2.06233 -0.00001 -0.00001 -0.00003 -0.00003 2.06230 R23 2.06428 -0.00000 -0.00000 0.00000 -0.00000 2.06428 R24 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06280 R25 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06280 A1 1.84624 -0.00000 -0.00003 0.00000 -0.00003 1.84622 A2 1.94204 -0.00000 0.00001 -0.00002 -0.00001 1.94203 A3 1.94204 -0.00000 0.00001 -0.00002 -0.00001 1.94203 A4 1.90961 0.00000 -0.00000 0.00003 0.00002 1.90963 A5 1.90961 0.00000 -0.00000 0.00003 0.00002 1.90963 A6 1.91296 0.00000 0.00000 -0.00001 -0.00001 1.91295 A7 2.07122 -0.00004 0.00007 -0.00017 -0.00010 2.07111 A8 2.17277 -0.00003 0.00005 -0.00014 -0.00009 2.17268 A9 2.01980 0.00002 -0.00003 0.00008 0.00005 2.01985 A10 2.09061 0.00001 -0.00001 0.00006 0.00004 2.09066 A11 2.08523 -0.00000 0.00001 -0.00002 -0.00001 2.08522 A12 2.11353 -0.00000 0.00001 0.00000 0.00002 2.11354 A13 2.08443 0.00000 -0.00002 0.00002 -0.00001 2.08442 A14 2.11476 0.00000 -0.00000 0.00001 0.00001 2.11476 A15 2.09863 -0.00001 -0.00000 -0.00004 -0.00004 2.09859 A16 2.06980 0.00000 0.00000 0.00003 0.00003 2.06984 A17 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A18 2.06519 0.00001 0.00003 0.00005 0.00008 2.06527 A19 2.14403 -0.00001 -0.00003 -0.00005 -0.00008 2.14394 A20 2.10446 -0.00000 0.00000 -0.00001 -0.00001 2.10445 A21 2.08692 -0.00000 -0.00001 -0.00003 -0.00003 2.08688 A22 2.09181 0.00001 0.00000 0.00004 0.00004 2.09185 A23 2.09734 -0.00001 0.00000 -0.00004 -0.00004 2.09730 A24 2.06981 0.00000 -0.00002 0.00000 -0.00002 2.06980 A25 2.11603 0.00001 0.00002 0.00004 0.00006 2.11609 A26 1.96565 0.00004 0.00000 0.00016 0.00017 1.96581 A27 2.17220 -0.00001 -0.00004 -0.00002 -0.00006 2.17214 A28 2.14534 -0.00004 0.00004 -0.00015 -0.00011 2.14523 A29 2.02399 -0.00001 -0.00003 -0.00006 -0.00009 2.02390 A30 1.87970 -0.00001 -0.00004 -0.00004 -0.00008 1.87962 A31 1.89583 0.00000 -0.00004 -0.00002 -0.00006 1.89576 A32 1.89583 0.00000 -0.00004 -0.00002 -0.00006 1.89576 A33 1.95574 0.00000 0.00005 0.00001 0.00006 1.95580 A34 1.95574 0.00000 0.00005 0.00001 0.00006 1.95580 A35 1.87955 0.00000 0.00003 0.00006 0.00009 1.87964 A36 1.91330 -0.00000 -0.00003 -0.00000 -0.00003 1.91326 A37 1.93887 0.00000 0.00003 -0.00001 0.00002 1.93889 A38 1.93887 0.00000 0.00003 -0.00001 0.00002 1.93889 A39 1.88913 0.00000 -0.00001 0.00000 -0.00001 1.88913 A40 1.88913 0.00000 -0.00001 0.00000 -0.00001 1.88913 A41 1.89314 0.00000 -0.00000 0.00001 0.00000 1.89314 D1 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -1.06938 0.00000 -0.00001 0.00002 0.00001 -1.06937 D3 1.06938 -0.00000 0.00001 -0.00002 -0.00001 1.06937 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D21 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D22 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D23 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -1.01986 -0.00000 0.00001 -0.00002 -0.00002 -1.01988 D38 1.01986 0.00000 -0.00001 0.00002 0.00002 1.01988 D39 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 -1.05452 -0.00000 -0.00002 0.00000 -0.00002 -1.05454 D41 1.05452 0.00000 0.00002 -0.00000 0.00002 1.05454 D42 1.05760 0.00000 0.00005 0.00005 0.00010 1.05770 D43 -3.13852 0.00000 0.00003 0.00005 0.00008 -3.13843 D44 -1.02947 0.00000 0.00007 0.00005 0.00011 -1.02936 D45 -1.05760 -0.00000 -0.00005 -0.00005 -0.00010 -1.05770 D46 1.02947 -0.00000 -0.00007 -0.00005 -0.00011 1.02936 D47 3.13852 -0.00000 -0.00003 -0.00005 -0.00008 3.13843 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.520741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3584 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,22) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,21) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4012 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.381 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3518 -DE/DX = 0.0 ! ! R18 R(11,20) 1.2112 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4456 -DE/DX = 0.0001 ! ! R20 R(13,14) 1.5132 -DE/DX = 0.0 ! ! R21 R(13,18) 1.0913 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0913 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0924 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0916 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,23) 105.782 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.2707 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.2707 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.4126 -DE/DX = 0.0 ! ! A5 A(23,1,25) 109.4126 -DE/DX = 0.0 ! ! A6 A(24,1,25) 109.6043 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.672 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4904 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7263 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7833 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.475 -DE/DX = 0.0 ! ! A12 A(3,4,22) 121.0962 -DE/DX = 0.0 ! ! A13 A(5,4,22) 119.4288 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.1666 -DE/DX = 0.0 ! ! A15 A(4,5,21) 120.2425 -DE/DX = 0.0 ! ! A16 A(6,5,21) 118.5909 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.8297 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.3266 -DE/DX = 0.0 ! ! A19 A(7,6,11) 122.8437 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5767 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5715 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8518 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1687 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5915 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2398 -DE/DX = 0.0 ! ! A26 A(6,11,12) 112.6232 -DE/DX = 0.0 ! ! A27 A(6,11,20) 124.4579 -DE/DX = 0.0 ! ! A28 A(12,11,20) 122.9189 -DE/DX = 0.0 ! ! A29 A(11,12,13) 115.9659 -DE/DX = 0.0 ! ! A30 A(12,13,14) 107.6988 -DE/DX = 0.0 ! ! A31 A(12,13,18) 108.6229 -DE/DX = 0.0 ! ! A32 A(12,13,19) 108.6229 -DE/DX = 0.0 ! ! A33 A(14,13,18) 112.0558 -DE/DX = 0.0 ! ! A34 A(14,13,19) 112.0558 -DE/DX = 0.0 ! ! A35 A(18,13,19) 107.6902 -DE/DX = 0.0 ! ! A36 A(13,14,15) 109.6238 -DE/DX = 0.0 ! ! A37 A(13,14,16) 111.0892 -DE/DX = 0.0 ! ! A38 A(13,14,17) 111.0892 -DE/DX = 0.0 ! ! A39 A(15,14,16) 108.2393 -DE/DX = 0.0 ! ! A40 A(15,14,17) 108.2393 -DE/DX = 0.0 ! ! A41 A(16,14,17) 108.4688 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -61.2712 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 61.2712 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,22) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,22) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,21) 180.0 -DE/DX = 0.0 ! ! D16 D(22,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(22,4,5,21) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D20 D(21,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(21,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,20) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,20) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,18) -58.4339 -DE/DX = 0.0 ! ! D38 D(11,12,13,19) 58.4339 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -60.4196 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 60.4196 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 60.596 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) -179.8237 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -58.9844 -DE/DX = 0.0 ! ! D45 D(19,13,14,15) -60.596 -DE/DX = 0.0 ! ! D46 D(19,13,14,16) 58.9844 -DE/DX = 0.0 ! ! D47 D(19,13,14,17) 179.8237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131105 -0.000000 0.273470 2 8 0 0.198346 0.000000 1.694452 3 6 0 1.419619 0.000000 2.289124 4 6 0 2.635236 -0.000000 1.600047 5 6 0 3.825660 -0.000000 2.314708 6 6 0 3.830244 0.000000 3.708217 7 6 0 2.604921 0.000000 4.387933 8 6 0 1.413842 0.000000 3.688988 9 1 0 0.461072 0.000000 4.203184 10 1 0 2.594478 0.000000 5.469233 11 6 0 5.138260 0.000000 4.407750 12 8 0 5.008344 0.000000 5.753320 13 6 0 6.241193 0.000000 6.508242 14 6 0 5.880701 0.000000 7.977898 15 1 0 6.792606 0.000000 8.579319 16 1 0 5.298843 0.885729 8.239594 17 1 0 5.298843 -0.885729 8.239594 18 1 0 6.821121 -0.881175 6.228536 19 1 0 6.821121 0.881175 6.228536 20 8 0 6.213504 -0.000000 3.850301 21 1 0 4.774399 -0.000000 1.793579 22 1 0 2.664455 -0.000000 0.519777 23 1 0 -0.928309 0.000000 0.027469 24 1 0 0.601674 0.893698 -0.145992 25 1 0 0.601674 -0.893698 -0.145992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422572 0.000000 3 C 2.392306 1.358360 0.000000 4 C 2.833810 2.438717 1.397337 0.000000 5 C 4.220947 3.679962 2.406177 1.388470 0.000000 6 C 5.047883 4.152822 2.797309 2.423309 1.393517 7 C 4.800893 3.611987 2.410382 2.788051 2.405923 8 C 3.648448 2.335723 1.399876 2.419808 2.775880 9 H 3.943542 2.522451 2.140663 3.391653 3.858341 10 H 5.750144 4.471065 3.390190 3.869400 3.386272 11 C 6.493372 5.636021 4.279821 3.761426 2.470576 12 O 7.335954 6.293687 4.987946 4.783442 3.636316 13 C 8.729579 7.725838 6.406913 6.090427 4.839476 14 C 9.613328 8.471768 7.229344 7.156118 6.024526 15 H 10.647193 9.533397 8.272578 8.123666 6.931675 16 H 9.536727 8.344967 7.158281 7.208530 6.169202 17 H 9.536727 8.344967 7.158281 7.208530 6.169202 18 H 8.999755 8.074375 6.743268 6.302461 5.006726 19 H 8.999755 8.074375 6.743268 6.302461 5.006726 20 O 7.056154 6.389821 5.041687 4.227014 2.838987 21 H 4.885787 4.577126 3.391181 2.147900 1.082442 22 H 2.545296 2.731584 2.163377 1.080665 2.137796 23 H 1.087600 2.012010 3.260038 3.895106 5.275574 24 H 1.093654 2.085330 2.719838 2.825371 4.153050 25 H 1.093654 2.085330 2.719838 2.825371 4.153050 6 7 8 9 10 6 C 0.000000 7 C 1.401224 0.000000 8 C 2.416479 1.381012 0.000000 9 H 3.405336 2.151796 1.082668 0.000000 10 H 2.151347 1.081350 2.136159 2.480787 0.000000 11 C 1.483325 2.533416 3.793140 4.681660 2.756370 12 O 2.360162 2.764186 4.145107 4.804229 2.430526 13 C 3.694971 4.209297 5.590305 6.222788 3.791843 14 C 4.736512 4.859895 6.192543 6.604609 4.134328 15 H 5.701159 5.924898 7.269556 7.696680 5.224645 16 H 4.845067 4.782993 6.048617 6.362480 3.971525 17 H 4.845067 4.782993 6.048617 6.362480 3.971525 18 H 4.009217 4.684082 6.038579 6.732663 4.383780 19 H 4.009217 4.684082 6.038579 6.732663 4.383780 20 O 2.387492 3.648413 4.802372 5.763246 3.964630 21 H 2.134776 3.381909 3.858227 4.940748 4.273463 22 H 3.394881 3.868614 3.407041 4.292130 4.949950 23 H 6.015957 5.612251 4.346538 4.400792 6.482501 24 H 5.106593 5.036683 4.020619 4.442274 6.025007 25 H 5.106593 5.036683 4.020619 4.442274 6.025007 11 12 13 14 15 11 C 0.000000 12 O 1.351827 0.000000 13 C 2.372452 1.445622 0.000000 14 C 3.646529 2.389509 1.513222 0.000000 15 H 4.487632 3.342134 2.143225 1.092372 0.000000 16 H 3.936157 2.655271 2.161045 1.091586 1.769536 17 H 3.936157 2.655271 2.161045 1.091586 1.769536 18 H 2.631302 2.070860 1.091339 2.172815 2.510670 19 H 2.631302 2.070860 1.091339 2.172815 2.510670 20 O 1.211157 2.252530 2.658085 4.140992 4.764343 21 H 2.639372 3.966646 4.937563 6.282492 7.079507 22 H 4.608258 5.734439 6.975297 8.122057 9.055266 23 H 7.482655 8.247983 9.664480 10.467662 11.521574 24 H 6.489675 7.417501 8.768221 9.729564 10.735799 25 H 6.489675 7.417501 8.768221 9.729564 10.735799 16 17 18 19 20 16 H 0.000000 17 H 1.771458 0.000000 18 H 3.079551 2.522242 0.000000 19 H 2.522242 3.079551 1.762349 0.000000 20 O 4.570231 4.570231 2.608001 2.608001 0.000000 21 H 6.527685 6.527685 4.963304 4.963304 2.510205 22 H 8.204882 8.204882 7.116479 7.116479 4.867046 23 H 10.344126 10.344126 9.964104 9.964104 8.100589 24 H 9.611530 9.774856 9.081096 8.905969 6.947064 25 H 9.774856 9.611530 8.905969 9.081096 6.947064 21 22 23 24 25 21 H 0.000000 22 H 2.464637 0.000000 23 H 5.969926 3.626337 0.000000 24 H 4.687458 2.344570 1.780346 0.000000 25 H 4.687458 2.344570 1.780346 1.787396 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.045881 2.639302 0.000000 2 8 0 -2.636092 2.829584 0.000000 3 6 0 -1.830801 1.735670 0.000000 4 6 0 -2.289204 0.415664 0.000000 5 6 0 -1.371460 -0.626256 -0.000000 6 6 0 -0.000000 -0.379302 -0.000000 7 6 0 0.447445 0.948562 0.000000 8 6 0 -0.454960 1.993962 0.000000 9 1 0 -0.121135 3.023879 0.000000 10 1 0 1.509109 1.153958 0.000000 11 6 0 0.924084 -1.539612 -0.000000 12 8 0 2.224121 -1.169018 -0.000000 13 6 0 3.189121 -2.245400 -0.000000 14 6 0 4.569599 -1.625623 -0.000000 15 1 0 5.325702 -2.414030 -0.000000 16 1 0 4.722001 -1.006093 -0.885729 17 1 0 4.722001 -1.006093 0.885729 18 1 0 3.018656 -2.866282 0.881175 19 1 0 3.018656 -2.866282 -0.881175 20 8 0 0.569817 -2.697798 -0.000000 21 1 0 -1.712832 -1.653459 -0.000000 22 1 0 -3.346467 0.191987 0.000000 23 1 0 -4.479018 3.636932 0.000000 24 1 0 -4.373541 2.100765 -0.893698 25 1 0 -4.373541 2.100765 0.893698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5494799 0.3330234 0.2961905 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16987 -19.16429 -19.10350 -10.29672 -10.24900 Alpha occ. eigenvalues -- -10.23510 -10.22735 -10.18638 -10.18608 -10.18490 Alpha occ. eigenvalues -- -10.18265 -10.17876 -10.16970 -1.10345 -1.08438 Alpha occ. eigenvalues -- -1.01550 -0.87068 -0.79128 -0.77148 -0.76046 Alpha occ. eigenvalues -- -0.71884 -0.66044 -0.62332 -0.61227 -0.57176 Alpha occ. eigenvalues -- -0.55288 -0.52701 -0.49783 -0.49547 -0.48483 Alpha occ. eigenvalues -- -0.46910 -0.45954 -0.43780 -0.43073 -0.42992 Alpha occ. eigenvalues -- -0.42210 -0.40302 -0.39319 -0.38949 -0.37485 Alpha occ. eigenvalues -- -0.36789 -0.35621 -0.34124 -0.33331 -0.30563 Alpha occ. eigenvalues -- -0.27872 -0.26905 -0.23902 Alpha virt. eigenvalues -- -0.04606 -0.02250 -0.00226 0.00633 0.01930 Alpha virt. eigenvalues -- 0.02371 0.02898 0.03439 0.03862 0.04279 Alpha virt. eigenvalues -- 0.04622 0.05290 0.05440 0.06684 0.07081 Alpha virt. eigenvalues -- 0.07242 0.07914 0.08578 0.08985 0.09132 Alpha virt. eigenvalues -- 0.09784 0.11258 0.11562 0.12466 0.12812 Alpha virt. eigenvalues -- 0.13299 0.13886 0.14412 0.14525 0.14652 Alpha virt. eigenvalues -- 0.15168 0.16198 0.16342 0.16625 0.17152 Alpha virt. eigenvalues -- 0.17497 0.18328 0.19251 0.19501 0.19671 Alpha virt. eigenvalues -- 0.20726 0.20785 0.21036 0.21389 0.21667 Alpha virt. eigenvalues -- 0.21941 0.22145 0.22364 0.22853 0.23431 Alpha virt. eigenvalues -- 0.24760 0.25465 0.25829 0.26327 0.26810 Alpha virt. eigenvalues -- 0.27015 0.27606 0.28014 0.29130 0.29466 Alpha virt. eigenvalues -- 0.29645 0.30626 0.31433 0.31645 0.31919 Alpha virt. eigenvalues -- 0.32552 0.33268 0.34625 0.34913 0.36024 Alpha virt. eigenvalues -- 0.37256 0.37827 0.38801 0.39718 0.40089 Alpha virt. eigenvalues -- 0.41773 0.42899 0.44653 0.45583 0.47425 Alpha virt. eigenvalues -- 0.47632 0.48087 0.49668 0.50009 0.50726 Alpha virt. eigenvalues -- 0.51229 0.52028 0.52426 0.52662 0.54082 Alpha virt. eigenvalues -- 0.54257 0.55872 0.56161 0.57324 0.58006 Alpha virt. eigenvalues -- 0.58567 0.58675 0.59685 0.59694 0.60354 Alpha virt. eigenvalues -- 0.61916 0.62105 0.63104 0.63329 0.64345 Alpha virt. eigenvalues -- 0.65176 0.66205 0.66644 0.67622 0.67961 Alpha virt. eigenvalues -- 0.69561 0.69905 0.70032 0.70847 0.72166 Alpha virt. eigenvalues -- 0.72562 0.73001 0.73304 0.74703 0.75868 Alpha virt. eigenvalues -- 0.76413 0.78491 0.79341 0.81889 0.82264 Alpha virt. eigenvalues -- 0.82966 0.83100 0.84008 0.84609 0.85182 Alpha virt. eigenvalues -- 0.86269 0.86623 0.88831 0.89483 0.90697 Alpha virt. eigenvalues -- 0.92345 0.93025 0.94228 0.94464 0.96812 Alpha virt. eigenvalues -- 0.97907 0.99948 1.01132 1.01729 1.04507 Alpha virt. eigenvalues -- 1.04770 1.06242 1.07408 1.10183 1.12604 Alpha virt. eigenvalues -- 1.12871 1.13494 1.14501 1.14864 1.15581 Alpha virt. eigenvalues -- 1.17049 1.17574 1.18716 1.20485 1.20538 Alpha virt. eigenvalues -- 1.21747 1.22140 1.24371 1.24961 1.25500 Alpha virt. eigenvalues -- 1.27033 1.27152 1.29441 1.32549 1.33917 Alpha virt. eigenvalues -- 1.34681 1.34901 1.35941 1.37142 1.39345 Alpha virt. eigenvalues -- 1.39993 1.40641 1.42710 1.45179 1.46372 Alpha virt. eigenvalues -- 1.47886 1.50516 1.51842 1.53577 1.55736 Alpha virt. eigenvalues -- 1.55911 1.58132 1.59007 1.60658 1.65303 Alpha virt. eigenvalues -- 1.65347 1.66194 1.70657 1.71852 1.72804 Alpha virt. eigenvalues -- 1.74512 1.76047 1.77117 1.77819 1.77992 Alpha virt. eigenvalues -- 1.80224 1.83510 1.84178 1.85546 1.86685 Alpha virt. eigenvalues -- 1.88188 1.92136 1.93533 1.95870 1.98050 Alpha virt. eigenvalues -- 1.98606 2.04499 2.07476 2.13524 2.13776 Alpha virt. eigenvalues -- 2.14712 2.15757 2.18593 2.20986 2.21203 Alpha virt. eigenvalues -- 2.21674 2.22736 2.23384 2.28244 2.29922 Alpha virt. eigenvalues -- 2.31477 2.32333 2.35730 2.36828 2.38266 Alpha virt. eigenvalues -- 2.38576 2.38924 2.42744 2.47280 2.49192 Alpha virt. eigenvalues -- 2.49812 2.53954 2.57827 2.60630 2.62024 Alpha virt. eigenvalues -- 2.63365 2.64802 2.66135 2.66553 2.68267 Alpha virt. eigenvalues -- 2.69850 2.73285 2.73475 2.75802 2.76959 Alpha virt. eigenvalues -- 2.78740 2.79077 2.80925 2.81371 2.83199 Alpha virt. eigenvalues -- 2.84305 2.87783 2.90192 2.91179 2.94820 Alpha virt. eigenvalues -- 2.96677 3.04238 3.07242 3.07541 3.09801 Alpha virt. eigenvalues -- 3.10945 3.11003 3.13546 3.16548 3.18468 Alpha virt. eigenvalues -- 3.19665 3.21486 3.23374 3.23961 3.27302 Alpha virt. eigenvalues -- 3.27374 3.30161 3.30294 3.32807 3.33473 Alpha virt. eigenvalues -- 3.34555 3.35413 3.37375 3.37833 3.40263 Alpha virt. eigenvalues -- 3.40368 3.40950 3.42202 3.42633 3.44060 Alpha virt. eigenvalues -- 3.45304 3.47857 3.48787 3.52698 3.53015 Alpha virt. eigenvalues -- 3.55347 3.56632 3.57037 3.58342 3.59178 Alpha virt. eigenvalues -- 3.60923 3.61384 3.62614 3.64782 3.64935 Alpha virt. eigenvalues -- 3.68872 3.71088 3.73358 3.75089 3.77762 Alpha virt. eigenvalues -- 3.79757 3.82256 3.84576 3.88407 3.92560 Alpha virt. eigenvalues -- 3.94539 3.94752 3.97374 4.00158 4.03662 Alpha virt. eigenvalues -- 4.07639 4.09532 4.13340 4.16044 4.18069 Alpha virt. eigenvalues -- 4.19607 4.20539 4.22806 4.23574 4.26076 Alpha virt. eigenvalues -- 4.45891 4.50623 4.55465 4.66633 4.81690 Alpha virt. eigenvalues -- 4.88127 5.00764 5.02718 5.08200 5.27208 Alpha virt. eigenvalues -- 5.34806 5.46371 5.49823 5.85983 5.91088 Alpha virt. eigenvalues -- 6.13990 6.78329 6.91886 6.94888 6.97252 Alpha virt. eigenvalues -- 7.01967 7.02740 7.06525 7.07952 7.12804 Alpha virt. eigenvalues -- 7.24532 7.29706 7.44088 7.48549 7.50954 Alpha virt. eigenvalues -- 7.54502 23.73593 23.92614 23.97933 23.99304 Alpha virt. eigenvalues -- 24.03187 24.03985 24.08746 24.16476 24.19143 Alpha virt. eigenvalues -- 24.24722 50.02400 50.04254 50.08343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879091 0.204299 -0.035995 -0.235912 -0.025343 -0.033156 2 O 0.204299 8.418498 0.501477 0.056785 0.079670 -0.058068 3 C -0.035995 0.501477 6.705106 -0.098177 0.057446 -0.877162 4 C -0.235912 0.056785 -0.098177 7.829912 -0.890752 -0.872887 5 C -0.025343 0.079670 0.057446 -0.890752 7.697904 1.675848 6 C -0.033156 -0.058068 -0.877162 -0.872887 1.675848 8.461542 7 C 0.078225 0.064381 0.955196 -1.352758 0.684638 -0.878254 8 C 0.104405 -0.699797 -0.910586 0.206718 -1.690472 0.353356 9 H -0.001180 0.006550 -0.050393 0.033782 -0.006981 0.014336 10 H 0.000044 -0.000681 0.025933 -0.008548 0.009504 -0.060305 11 C -0.004043 -0.003914 -0.317451 0.955084 -1.435162 -1.847778 12 O 0.000091 0.000001 0.026796 -0.030884 -0.118798 -0.271205 13 C 0.000148 0.000039 0.004370 0.014598 -0.085699 -0.274483 14 C -0.000028 -0.000010 0.001599 0.002728 0.006855 -0.091549 15 H -0.000000 0.000000 -0.000043 0.000018 0.000244 0.002336 16 H 0.000000 -0.000000 0.000195 -0.000162 0.000096 0.006991 17 H 0.000000 -0.000000 0.000195 -0.000162 0.000096 0.006991 18 H 0.000001 -0.000000 0.000451 -0.001628 -0.000876 0.032188 19 H 0.000001 -0.000000 0.000451 -0.001628 -0.000876 0.032188 20 O 0.000126 -0.000012 0.006561 0.046276 -0.009846 -0.130969 21 H 0.001000 -0.000330 0.015768 -0.083958 0.425408 -0.033552 22 H -0.003177 -0.007738 -0.153002 0.440280 0.011364 0.047640 23 H 0.406213 -0.053397 0.026700 -0.014007 -0.004370 -0.000116 24 H 0.415322 -0.030799 -0.050847 0.027995 0.015714 0.001043 25 H 0.415322 -0.030799 -0.050847 0.027995 0.015714 0.001043 7 8 9 10 11 12 1 C 0.078225 0.104405 -0.001180 0.000044 -0.004043 0.000091 2 O 0.064381 -0.699797 0.006550 -0.000681 -0.003914 0.000001 3 C 0.955196 -0.910586 -0.050393 0.025933 -0.317451 0.026796 4 C -1.352758 0.206718 0.033782 -0.008548 0.955084 -0.030884 5 C 0.684638 -1.690472 -0.006981 0.009504 -1.435162 -0.118798 6 C -0.878254 0.353356 0.014336 -0.060305 -1.847778 -0.271205 7 C 10.364466 -3.947437 -0.111960 0.467875 -0.127516 0.212562 8 C -3.947437 11.669124 0.456158 -0.076650 0.586422 0.082214 9 H -0.111960 0.456158 0.565032 -0.005916 0.007467 0.000011 10 H 0.467875 -0.076650 -0.005916 0.552640 -0.021052 0.002893 11 C -0.127516 0.586422 0.007467 -0.021052 7.121209 0.104835 12 O 0.212562 0.082214 0.000011 0.002893 0.104835 8.533572 13 C 0.073505 -0.011340 0.000236 0.000261 -0.043220 0.203825 14 C 0.026190 0.003878 -0.000020 0.000522 0.123923 -0.085899 15 H -0.001736 0.000145 -0.000000 -0.000012 0.006260 0.011303 16 H -0.000874 -0.001128 0.000000 0.000048 -0.009350 -0.000251 17 H -0.000874 -0.001128 0.000000 0.000048 -0.009350 -0.000251 18 H -0.002698 -0.002121 0.000000 -0.000044 -0.024718 -0.041195 19 H -0.002698 -0.002121 0.000000 -0.000044 -0.024718 -0.041195 20 O -0.021300 0.022146 -0.000013 0.000045 0.420956 -0.103320 21 H 0.051898 -0.032146 0.000104 -0.000440 -0.009428 0.001000 22 H -0.012639 0.007978 -0.000370 0.000097 0.009064 0.000049 23 H 0.000011 0.008233 -0.000062 -0.000000 0.000017 -0.000000 24 H -0.002833 -0.000706 0.000102 -0.000002 -0.000168 0.000000 25 H -0.002833 -0.000706 0.000102 -0.000002 -0.000168 0.000000 13 14 15 16 17 18 1 C 0.000148 -0.000028 -0.000000 0.000000 0.000000 0.000001 2 O 0.000039 -0.000010 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.004370 0.001599 -0.000043 0.000195 0.000195 0.000451 4 C 0.014598 0.002728 0.000018 -0.000162 -0.000162 -0.001628 5 C -0.085699 0.006855 0.000244 0.000096 0.000096 -0.000876 6 C -0.274483 -0.091549 0.002336 0.006991 0.006991 0.032188 7 C 0.073505 0.026190 -0.001736 -0.000874 -0.000874 -0.002698 8 C -0.011340 0.003878 0.000145 -0.001128 -0.001128 -0.002121 9 H 0.000236 -0.000020 -0.000000 0.000000 0.000000 0.000000 10 H 0.000261 0.000522 -0.000012 0.000048 0.000048 -0.000044 11 C -0.043220 0.123923 0.006260 -0.009350 -0.009350 -0.024718 12 O 0.203825 -0.085899 0.011303 -0.000251 -0.000251 -0.041195 13 C 5.206120 0.066485 -0.050535 -0.035270 -0.035270 0.430445 14 C 0.066485 5.271772 0.409734 0.418974 0.418974 -0.039050 15 H -0.050535 0.409734 0.554857 -0.027085 -0.027085 -0.003400 16 H -0.035270 0.418974 -0.027085 0.557606 -0.033692 0.006889 17 H -0.035270 0.418974 -0.027085 -0.033692 0.557606 -0.007581 18 H 0.430445 -0.039050 -0.003400 0.006889 -0.007581 0.566781 19 H 0.430445 -0.039050 -0.003400 -0.007581 0.006889 -0.042764 20 O -0.052807 0.009553 0.000510 -0.000197 -0.000197 -0.001596 21 H 0.001774 -0.000268 -0.000000 0.000000 0.000000 0.000006 22 H 0.000039 0.000002 -0.000000 0.000000 0.000000 0.000000 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 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000126 0.001000 -0.003177 0.406213 0.415322 2 O -0.000000 -0.000012 -0.000330 -0.007738 -0.053397 -0.030799 3 C 0.000451 0.006561 0.015768 -0.153002 0.026700 -0.050847 4 C -0.001628 0.046276 -0.083958 0.440280 -0.014007 0.027995 5 C -0.000876 -0.009846 0.425408 0.011364 -0.004370 0.015714 6 C 0.032188 -0.130969 -0.033552 0.047640 -0.000116 0.001043 7 C -0.002698 -0.021300 0.051898 -0.012639 0.000011 -0.002833 8 C -0.002121 0.022146 -0.032146 0.007978 0.008233 -0.000706 9 H 0.000000 -0.000013 0.000104 -0.000370 -0.000062 0.000102 10 H -0.000044 0.000045 -0.000440 0.000097 -0.000000 -0.000002 11 C -0.024718 0.420956 -0.009428 0.009064 0.000017 -0.000168 12 O -0.041195 -0.103320 0.001000 0.000049 -0.000000 0.000000 13 C 0.430445 -0.052807 0.001774 0.000039 -0.000000 0.000000 14 C -0.039050 0.009553 -0.000268 0.000002 0.000000 -0.000000 15 H -0.003400 0.000510 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.007581 -0.000197 0.000000 0.000000 -0.000000 0.000000 17 H 0.006889 -0.000197 0.000000 0.000000 -0.000000 -0.000000 18 H -0.042764 -0.001596 0.000006 0.000000 -0.000000 0.000000 19 H 0.566781 -0.001596 0.000006 0.000000 -0.000000 -0.000000 20 O -0.001596 8.283869 0.007973 0.000035 0.000000 -0.000000 21 H 0.000006 0.007973 0.539906 -0.005728 -0.000002 0.000039 22 H 0.000000 0.000035 -0.005728 0.579827 0.000275 -0.001371 23 H -0.000000 0.000000 -0.000002 0.000275 0.545662 -0.027440 24 H -0.000000 -0.000000 0.000039 -0.001371 -0.027440 0.566635 25 H 0.000000 -0.000000 0.000039 -0.001371 -0.027440 -0.049385 25 1 C 0.415322 2 O -0.030799 3 C -0.050847 4 C 0.027995 5 C 0.015714 6 C 0.001043 7 C -0.002833 8 C -0.000706 9 H 0.000102 10 H -0.000002 11 C -0.000168 12 O 0.000000 13 C 0.000000 14 C -0.000000 15 H -0.000000 16 H -0.000000 17 H 0.000000 18 H -0.000000 19 H 0.000000 20 O -0.000000 21 H 0.000039 22 H -0.001371 23 H -0.027440 24 H -0.049385 25 H 0.566635 Mulliken charges: 1 1 C -0.165455 2 O -0.446154 3 C 0.216261 4 C -0.050704 5 C -0.411324 6 C 0.793982 7 C -0.512537 8 C -0.124438 9 H 0.093016 10 H 0.113784 11 C 0.542799 12 O -0.486152 13 C 0.156334 14 C -0.505315 15 H 0.127890 16 H 0.124792 17 H 0.124792 18 H 0.130911 19 H 0.130911 20 O -0.476196 21 H 0.120929 22 H 0.088747 23 H 0.139723 24 H 0.136702 25 H 0.136702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247672 2 O -0.446154 3 C 0.216261 4 C 0.038043 5 C -0.290395 6 C 0.793982 7 C -0.398753 8 C -0.031421 11 C 0.542799 12 O -0.486152 13 C 0.418156 14 C -0.127841 20 O -0.476196 Electronic spatial extent (au): = 3623.7729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6954 Y= 1.7898 Z= -0.0000 Tot= 1.9201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8442 YY= -82.0663 ZZ= -78.8572 XY= -7.5189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0784 YY= -10.1438 ZZ= -6.9346 XY= -7.5189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.6187 YYY= 20.3249 ZZZ= -0.0000 XYY= 3.9910 XXY= 3.2800 XXZ= 0.0000 XZZ= 4.6011 YZZ= -5.0146 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2636.3147 YYYY= -1751.8542 ZZZZ= -105.3300 XXXY= 580.4881 XXXZ= 0.0000 YYYX= 764.5761 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -642.3480 XXZZ= -520.4112 YYZZ= -300.0559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 267.2296 N-N= 7.576583392317D+02 E-N=-2.949374675989D+03 KE= 6.117193275696D+02 Symmetry A' KE= 5.860743762713D+02 Symmetry A" KE= 2.564495129833D+01 B after Tr= -0.040707 0.000000 -0.014992 Rot= 1.000000 0.000000 0.000390 0.000000 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 O,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 C,13,B13,12,A12,11,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 H,13,B17,14,A16,15,D15,0 H,13,B18,14,A17,15,D16,0 O,11,B19,6,A18,5,D17,0 H,5,B20,4,A19,3,D18,0 H,4,B21,3,A20,8,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.42257155 B2=1.35836011 B3=1.39733661 B4=1.38847023 B5=1.39351702 B6=1.40122444 B7=1.38101226 B8=1.08266786 B9=1.08134988 B10=1.48332456 B11=1.35182714 B12=1.44562185 B13=1.51322242 B14=1.09237216 B15=1.0915858 B16=1.0915858 B17=1.0913394 B18=1.0913394 B19=1.21115651 B20=1.08244189 B21=1.08066511 B22=1.08759976 B23=1.09365429 B24=1.09365429 A1=118.67197831 A2=124.49039116 A3=119.4750094 A4=121.16660052 A5=118.82970169 A6=120.57666982 A7=121.23977243 A8=119.57154881 A9=118.32655688 A10=112.623215 A11=115.96592672 A12=107.69883476 A13=109.6237598 A14=111.08924771 A15=111.08924771 A16=112.05581221 A17=112.05581221 A18=124.45790761 A19=120.24251158 A20=121.09622992 A21=105.78197116 A22=111.27073548 A23=111.27073548 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-60.41962061 D14=60.41962061 D15=60.59595634 D16=-60.59595634 D17=0. D18=180. D19=180. D20=180. D21=-61.27115898 D22=61.27115898 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-311+G(2d,p)\C10H12O3\BESSELMAN\25- Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H12O 3 ethyl 4-methoxycinnamate\\0,1\C,0.1311045847,-0.000000002,0.27347038 94\O,0.1983461131,0.0000000193,1.6944518825\C,1.4196191214,0.000000013 5,2.2891235858\C,2.6352356772,-0.0000000121,1.6000473963\C,3.825659991 1,-0.0000000156,2.3147078275\C,3.8302441724,0.000000006,3.7082173064\C ,2.6049213323,0.0000000316,4.3879333341\C,1.4138421455,0.0000000354,3. 6889875424\H,0.4610715025,0.000000055,4.2031838126\H,2.5944777956,0.00 00000485,5.4692327827\C,5.1382600603,0.0000000008,4.4077501402\O,5.008 3442186,0.0000000233,5.7533200905\C,6.2411927124,0.0000000199,6.508242 0276\C,5.8807014939,0.0000000472,7.9778978279\H,6.7926061225,0.0000000 454,8.57931855\H,5.2988432912,0.8857290069,8.2395938521\H,5.2988432695 ,-0.8857288901,8.2395938797\H,6.8211213198,-0.8811746764,6.2285356616\ H,6.8211213415,0.8811746934,6.2285356342\O,6.2135043476,-0.0000000211, 3.850300753\H,4.774398735,-0.0000000354,1.7935790222\H,2.6644547836,-0 .0000000293,0.5197773721\H,-0.9283086544,0.0000000072,0.0274687149\H,0 .601673723,0.8936978023,-0.1459919158\H,0.601673701,-0.8936978308,-0.1 45991888\\Version=ES64L-G16RevC.01\State=1-A'\HF=-614.1619897\RMSD=8.7 18e-09\RMSF=1.743e-05\Dipole=-0.741961,0.,-0.1420306\Quadrupole=-4.898 1975,-5.1557068,10.0539043,0.0000001,8.8183088,0.0000001\PG=CS [SG(C10 H6O3),X(H6)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 2 hours 40 minutes 19.6 seconds. Elapsed time: 0 days 0 hours 13 minutes 24.0 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 14:02:39 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-13362/672920/Gau-7737.chk" --------------------------------- C10H12O3 ethyl 4-methoxycinnamate --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1311045847,-0.000000002,0.2734703894 O,0,0.1983461131,0.0000000193,1.6944518825 C,0,1.4196191214,0.0000000135,2.2891235858 C,0,2.6352356772,-0.0000000121,1.6000473963 C,0,3.8256599911,-0.0000000156,2.3147078275 C,0,3.8302441724,0.000000006,3.7082173064 C,0,2.6049213323,0.0000000316,4.3879333341 C,0,1.4138421455,0.0000000354,3.6889875424 H,0,0.4610715025,0.000000055,4.2031838126 H,0,2.5944777956,0.0000000485,5.4692327827 C,0,5.1382600603,0.0000000008,4.4077501402 O,0,5.0083442186,0.0000000233,5.7533200905 C,0,6.2411927124,0.0000000199,6.5082420276 C,0,5.8807014939,0.0000000472,7.9778978279 H,0,6.7926061225,0.0000000454,8.57931855 H,0,5.2988432912,0.8857290069,8.2395938521 H,0,5.2988432695,-0.8857288901,8.2395938797 H,0,6.8211213198,-0.8811746764,6.2285356616 H,0,6.8211213415,0.8811746934,6.2285356342 O,0,6.2135043476,-0.0000000211,3.850300753 H,0,4.774398735,-0.0000000354,1.7935790222 H,0,2.6644547836,-0.0000000293,0.5197773721 H,0,-0.9283086544,0.0000000072,0.0274687149 H,0,0.601673723,0.8936978023,-0.1459919158 H,0,0.601673701,-0.8936978308,-0.145991888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3584 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3999 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(4,22) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,21) 1.0824 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4012 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4833 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.381 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3518 calculate D2E/DX2 analytically ! ! R18 R(11,20) 1.2112 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4456 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5132 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.0913 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0913 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0924 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0916 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 105.782 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 111.2707 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 111.2707 calculate D2E/DX2 analytically ! ! A4 A(23,1,24) 109.4126 calculate D2E/DX2 analytically ! ! A5 A(23,1,25) 109.4126 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 109.6043 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.672 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.4904 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.7263 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.7833 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.475 calculate D2E/DX2 analytically ! ! A12 A(3,4,22) 121.0962 calculate D2E/DX2 analytically ! ! A13 A(5,4,22) 119.4288 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.1666 calculate D2E/DX2 analytically ! ! A15 A(4,5,21) 120.2425 calculate D2E/DX2 analytically ! ! A16 A(6,5,21) 118.5909 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.8297 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 118.3266 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 122.8437 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5767 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.5715 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.8518 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.1687 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5915 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.2398 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 112.6232 calculate D2E/DX2 analytically ! ! A27 A(6,11,20) 124.4579 calculate D2E/DX2 analytically ! ! A28 A(12,11,20) 122.9189 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 115.9659 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 107.6988 calculate D2E/DX2 analytically ! ! A31 A(12,13,18) 108.6229 calculate D2E/DX2 analytically ! ! A32 A(12,13,19) 108.6229 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 112.0558 calculate D2E/DX2 analytically ! ! A34 A(14,13,19) 112.0558 calculate D2E/DX2 analytically ! ! A35 A(18,13,19) 107.6902 calculate D2E/DX2 analytically ! ! A36 A(13,14,15) 109.6238 calculate D2E/DX2 analytically ! ! A37 A(13,14,16) 111.0892 calculate D2E/DX2 analytically ! ! A38 A(13,14,17) 111.0892 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 108.2393 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 108.2393 calculate D2E/DX2 analytically ! ! A41 A(16,14,17) 108.4688 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(24,1,2,3) -61.2712 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 61.2712 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,22) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,22) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,21) 180.0 calculate D2E/DX2 analytically ! ! D16 D(22,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(22,4,5,21) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(21,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(21,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -180.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,20) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,20) 180.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -180.0 calculate D2E/DX2 analytically ! ! D35 D(20,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,18) -58.4339 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,19) 58.4339 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,13,14,16) -60.4196 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,17) 60.4196 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 60.596 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,16) -179.8237 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) -58.9844 calculate D2E/DX2 analytically ! ! D45 D(19,13,14,15) -60.596 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,16) 58.9844 calculate D2E/DX2 analytically ! ! D47 D(19,13,14,17) 179.8237 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 0.131105 -0.000000 0.273470 2 8 0 0.198346 0.000000 1.694452 3 6 0 1.419619 0.000000 2.289124 4 6 0 2.635236 -0.000000 1.600047 5 6 0 3.825660 -0.000000 2.314708 6 6 0 3.830244 0.000000 3.708217 7 6 0 2.604921 0.000000 4.387933 8 6 0 1.413842 0.000000 3.688988 9 1 0 0.461072 0.000000 4.203184 10 1 0 2.594478 0.000000 5.469233 11 6 0 5.138260 0.000000 4.407750 12 8 0 5.008344 0.000000 5.753320 13 6 0 6.241193 0.000000 6.508242 14 6 0 5.880701 0.000000 7.977898 15 1 0 6.792606 0.000000 8.579319 16 1 0 5.298843 0.885729 8.239594 17 1 0 5.298843 -0.885729 8.239594 18 1 0 6.821121 -0.881175 6.228536 19 1 0 6.821121 0.881175 6.228536 20 8 0 6.213504 -0.000000 3.850301 21 1 0 4.774399 -0.000000 1.793579 22 1 0 2.664455 -0.000000 0.519777 23 1 0 -0.928309 0.000000 0.027469 24 1 0 0.601674 0.893698 -0.145992 25 1 0 0.601674 -0.893698 -0.145992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422572 0.000000 3 C 2.392306 1.358360 0.000000 4 C 2.833810 2.438717 1.397337 0.000000 5 C 4.220947 3.679962 2.406177 1.388470 0.000000 6 C 5.047883 4.152822 2.797309 2.423309 1.393517 7 C 4.800893 3.611987 2.410382 2.788051 2.405923 8 C 3.648448 2.335723 1.399876 2.419808 2.775880 9 H 3.943542 2.522451 2.140663 3.391653 3.858341 10 H 5.750144 4.471065 3.390190 3.869400 3.386272 11 C 6.493372 5.636021 4.279821 3.761426 2.470576 12 O 7.335954 6.293687 4.987946 4.783442 3.636316 13 C 8.729579 7.725838 6.406913 6.090427 4.839476 14 C 9.613328 8.471768 7.229344 7.156118 6.024526 15 H 10.647193 9.533397 8.272578 8.123666 6.931675 16 H 9.536727 8.344967 7.158281 7.208530 6.169202 17 H 9.536727 8.344967 7.158281 7.208530 6.169202 18 H 8.999755 8.074375 6.743268 6.302461 5.006726 19 H 8.999755 8.074375 6.743268 6.302461 5.006726 20 O 7.056154 6.389821 5.041687 4.227014 2.838987 21 H 4.885787 4.577126 3.391181 2.147900 1.082442 22 H 2.545296 2.731584 2.163377 1.080665 2.137796 23 H 1.087600 2.012010 3.260038 3.895106 5.275574 24 H 1.093654 2.085330 2.719838 2.825371 4.153050 25 H 1.093654 2.085330 2.719838 2.825371 4.153050 6 7 8 9 10 6 C 0.000000 7 C 1.401224 0.000000 8 C 2.416479 1.381012 0.000000 9 H 3.405336 2.151796 1.082668 0.000000 10 H 2.151347 1.081350 2.136159 2.480787 0.000000 11 C 1.483325 2.533416 3.793140 4.681660 2.756370 12 O 2.360162 2.764186 4.145107 4.804229 2.430526 13 C 3.694971 4.209297 5.590305 6.222788 3.791843 14 C 4.736512 4.859895 6.192543 6.604609 4.134328 15 H 5.701159 5.924898 7.269556 7.696680 5.224645 16 H 4.845067 4.782993 6.048617 6.362480 3.971525 17 H 4.845067 4.782993 6.048617 6.362480 3.971525 18 H 4.009217 4.684082 6.038579 6.732663 4.383780 19 H 4.009217 4.684082 6.038579 6.732663 4.383780 20 O 2.387492 3.648413 4.802372 5.763246 3.964630 21 H 2.134776 3.381909 3.858227 4.940748 4.273463 22 H 3.394881 3.868614 3.407041 4.292130 4.949950 23 H 6.015957 5.612251 4.346538 4.400792 6.482501 24 H 5.106593 5.036683 4.020619 4.442274 6.025007 25 H 5.106593 5.036683 4.020619 4.442274 6.025007 11 12 13 14 15 11 C 0.000000 12 O 1.351827 0.000000 13 C 2.372452 1.445622 0.000000 14 C 3.646529 2.389509 1.513222 0.000000 15 H 4.487632 3.342134 2.143225 1.092372 0.000000 16 H 3.936157 2.655271 2.161045 1.091586 1.769536 17 H 3.936157 2.655271 2.161045 1.091586 1.769536 18 H 2.631302 2.070860 1.091339 2.172815 2.510670 19 H 2.631302 2.070860 1.091339 2.172815 2.510670 20 O 1.211157 2.252530 2.658085 4.140992 4.764343 21 H 2.639372 3.966646 4.937563 6.282492 7.079507 22 H 4.608258 5.734439 6.975297 8.122057 9.055266 23 H 7.482655 8.247983 9.664480 10.467662 11.521574 24 H 6.489675 7.417501 8.768221 9.729564 10.735799 25 H 6.489675 7.417501 8.768221 9.729564 10.735799 16 17 18 19 20 16 H 0.000000 17 H 1.771458 0.000000 18 H 3.079551 2.522242 0.000000 19 H 2.522242 3.079551 1.762349 0.000000 20 O 4.570231 4.570231 2.608001 2.608001 0.000000 21 H 6.527685 6.527685 4.963304 4.963304 2.510205 22 H 8.204882 8.204882 7.116479 7.116479 4.867046 23 H 10.344126 10.344126 9.964104 9.964104 8.100589 24 H 9.611530 9.774856 9.081096 8.905969 6.947064 25 H 9.774856 9.611530 8.905969 9.081096 6.947064 21 22 23 24 25 21 H 0.000000 22 H 2.464637 0.000000 23 H 5.969926 3.626337 0.000000 24 H 4.687458 2.344570 1.780346 0.000000 25 H 4.687458 2.344570 1.780346 1.787396 0.000000 Stoichiometry C10H12O3 Framework group CS[SG(C10H6O3),X(H6)] Deg. of freedom 44 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 -4.045881 2.639302 -0.000000 2 8 0 -2.636092 2.829584 -0.000000 3 6 0 -1.830801 1.735670 -0.000000 4 6 0 -2.289204 0.415664 -0.000000 5 6 0 -1.371460 -0.626256 0.000000 6 6 0 0.000000 -0.379302 0.000000 7 6 0 0.447445 0.948562 -0.000000 8 6 0 -0.454960 1.993962 -0.000000 9 1 0 -0.121135 3.023879 -0.000000 10 1 0 1.509109 1.153958 -0.000000 11 6 0 0.924084 -1.539612 0.000000 12 8 0 2.224121 -1.169018 0.000000 13 6 0 3.189121 -2.245400 0.000000 14 6 0 4.569599 -1.625623 0.000000 15 1 0 5.325702 -2.414030 0.000000 16 1 0 4.722001 -1.006093 -0.885729 17 1 0 4.722001 -1.006093 0.885729 18 1 0 3.018656 -2.866282 0.881175 19 1 0 3.018656 -2.866282 -0.881175 20 8 0 0.569817 -2.697798 0.000000 21 1 0 -1.712832 -1.653459 0.000000 22 1 0 -3.346467 0.191987 -0.000000 23 1 0 -4.479018 3.636932 -0.000000 24 1 0 -4.373541 2.100765 -0.893698 25 1 0 -4.373541 2.100765 0.893698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5494799 0.3330234 0.2961905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 321 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 295 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.6583392317 Hartrees. NAtoms= 25 NActive= 25 NUniq= 22 SFac= 1.29D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.33D-06 NBF= 295 128 NBsUse= 422 1.00D-06 EigRej= 5.32D-07 NBFU= 294 128 Initial guess from the checkpoint file: "/scratch/webmo-13362/672920/Gau-7737.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') 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) = -614.161989654 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 422 NBasis= 423 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 422 NOA= 48 NOB= 48 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.17465120D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 69. 69 vectors produced by pass 0 Test12= 2.60D-14 1.45D-09 XBig12= 1.72D+02 7.47D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.60D-14 1.45D-09 XBig12= 5.58D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 2.60D-14 1.45D-09 XBig12= 6.81D-01 8.79D-02. 69 vectors produced by pass 3 Test12= 2.60D-14 1.45D-09 XBig12= 2.69D-03 6.70D-03. 69 vectors produced by pass 4 Test12= 2.60D-14 1.45D-09 XBig12= 9.53D-06 2.46D-04. 64 vectors produced by pass 5 Test12= 2.60D-14 1.45D-09 XBig12= 1.54D-08 9.31D-06. 25 vectors produced by pass 6 Test12= 2.60D-14 1.45D-09 XBig12= 1.86D-11 6.03D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.45D-09 XBig12= 3.05D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 437 with 69 vectors. Isotropic polarizability for W= 0.000000 136.03 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16986 -19.16429 -19.10350 -10.29672 -10.24900 Alpha occ. eigenvalues -- -10.23510 -10.22735 -10.18638 -10.18608 -10.18490 Alpha occ. eigenvalues -- -10.18265 -10.17876 -10.16970 -1.10345 -1.08438 Alpha occ. eigenvalues -- -1.01550 -0.87068 -0.79128 -0.77148 -0.76046 Alpha occ. eigenvalues -- -0.71884 -0.66044 -0.62332 -0.61227 -0.57176 Alpha occ. eigenvalues -- -0.55288 -0.52701 -0.49783 -0.49547 -0.48483 Alpha occ. eigenvalues -- -0.46910 -0.45954 -0.43780 -0.43073 -0.42992 Alpha occ. eigenvalues -- -0.42210 -0.40302 -0.39319 -0.38949 -0.37485 Alpha occ. eigenvalues -- -0.36789 -0.35621 -0.34124 -0.33331 -0.30563 Alpha occ. eigenvalues -- -0.27872 -0.26905 -0.23902 Alpha virt. eigenvalues -- -0.04606 -0.02250 -0.00226 0.00633 0.01930 Alpha virt. eigenvalues -- 0.02371 0.02898 0.03439 0.03862 0.04279 Alpha virt. eigenvalues -- 0.04622 0.05290 0.05440 0.06684 0.07081 Alpha virt. eigenvalues -- 0.07242 0.07914 0.08578 0.08985 0.09132 Alpha virt. eigenvalues -- 0.09784 0.11258 0.11562 0.12466 0.12812 Alpha virt. eigenvalues -- 0.13299 0.13886 0.14412 0.14525 0.14652 Alpha virt. eigenvalues -- 0.15168 0.16198 0.16342 0.16625 0.17152 Alpha virt. eigenvalues -- 0.17497 0.18328 0.19251 0.19501 0.19671 Alpha virt. eigenvalues -- 0.20726 0.20785 0.21036 0.21389 0.21667 Alpha virt. eigenvalues -- 0.21941 0.22145 0.22364 0.22853 0.23431 Alpha virt. eigenvalues -- 0.24760 0.25465 0.25829 0.26327 0.26810 Alpha virt. eigenvalues -- 0.27015 0.27606 0.28014 0.29130 0.29466 Alpha virt. eigenvalues -- 0.29645 0.30626 0.31433 0.31645 0.31919 Alpha virt. eigenvalues -- 0.32552 0.33268 0.34625 0.34913 0.36024 Alpha virt. eigenvalues -- 0.37256 0.37827 0.38801 0.39718 0.40089 Alpha virt. eigenvalues -- 0.41773 0.42899 0.44653 0.45583 0.47425 Alpha virt. eigenvalues -- 0.47632 0.48087 0.49668 0.50009 0.50726 Alpha virt. eigenvalues -- 0.51229 0.52028 0.52426 0.52662 0.54082 Alpha virt. eigenvalues -- 0.54257 0.55872 0.56161 0.57324 0.58006 Alpha virt. eigenvalues -- 0.58567 0.58675 0.59685 0.59694 0.60354 Alpha virt. eigenvalues -- 0.61916 0.62105 0.63104 0.63329 0.64345 Alpha virt. eigenvalues -- 0.65176 0.66205 0.66644 0.67622 0.67961 Alpha virt. eigenvalues -- 0.69561 0.69905 0.70032 0.70847 0.72166 Alpha virt. eigenvalues -- 0.72562 0.73001 0.73304 0.74703 0.75868 Alpha virt. eigenvalues -- 0.76413 0.78491 0.79341 0.81889 0.82264 Alpha virt. eigenvalues -- 0.82966 0.83100 0.84008 0.84609 0.85182 Alpha virt. eigenvalues -- 0.86269 0.86623 0.88831 0.89483 0.90697 Alpha virt. eigenvalues -- 0.92345 0.93025 0.94228 0.94464 0.96812 Alpha virt. eigenvalues -- 0.97907 0.99948 1.01132 1.01729 1.04507 Alpha virt. eigenvalues -- 1.04770 1.06242 1.07408 1.10183 1.12604 Alpha virt. eigenvalues -- 1.12871 1.13494 1.14501 1.14864 1.15581 Alpha virt. eigenvalues -- 1.17049 1.17574 1.18716 1.20485 1.20538 Alpha virt. eigenvalues -- 1.21747 1.22140 1.24371 1.24961 1.25500 Alpha virt. eigenvalues -- 1.27033 1.27152 1.29441 1.32549 1.33917 Alpha virt. eigenvalues -- 1.34681 1.34901 1.35941 1.37142 1.39345 Alpha virt. eigenvalues -- 1.39993 1.40641 1.42710 1.45179 1.46372 Alpha virt. eigenvalues -- 1.47886 1.50516 1.51842 1.53577 1.55736 Alpha virt. eigenvalues -- 1.55911 1.58132 1.59007 1.60658 1.65303 Alpha virt. eigenvalues -- 1.65347 1.66194 1.70657 1.71852 1.72804 Alpha virt. eigenvalues -- 1.74512 1.76047 1.77117 1.77819 1.77992 Alpha virt. eigenvalues -- 1.80224 1.83510 1.84178 1.85546 1.86685 Alpha virt. eigenvalues -- 1.88188 1.92136 1.93533 1.95870 1.98050 Alpha virt. eigenvalues -- 1.98606 2.04499 2.07476 2.13524 2.13776 Alpha virt. eigenvalues -- 2.14712 2.15757 2.18593 2.20986 2.21203 Alpha virt. eigenvalues -- 2.21674 2.22736 2.23384 2.28244 2.29922 Alpha virt. eigenvalues -- 2.31477 2.32333 2.35730 2.36828 2.38266 Alpha virt. eigenvalues -- 2.38576 2.38924 2.42744 2.47280 2.49192 Alpha virt. eigenvalues -- 2.49812 2.53954 2.57827 2.60630 2.62024 Alpha virt. eigenvalues -- 2.63365 2.64802 2.66135 2.66553 2.68267 Alpha virt. eigenvalues -- 2.69850 2.73285 2.73475 2.75802 2.76959 Alpha virt. eigenvalues -- 2.78740 2.79077 2.80925 2.81371 2.83199 Alpha virt. eigenvalues -- 2.84305 2.87783 2.90192 2.91179 2.94820 Alpha virt. eigenvalues -- 2.96677 3.04238 3.07242 3.07541 3.09801 Alpha virt. eigenvalues -- 3.10945 3.11003 3.13546 3.16548 3.18468 Alpha virt. eigenvalues -- 3.19665 3.21486 3.23374 3.23961 3.27302 Alpha virt. eigenvalues -- 3.27374 3.30161 3.30294 3.32807 3.33473 Alpha virt. eigenvalues -- 3.34555 3.35413 3.37375 3.37833 3.40263 Alpha virt. eigenvalues -- 3.40368 3.40950 3.42202 3.42633 3.44060 Alpha virt. eigenvalues -- 3.45304 3.47857 3.48787 3.52698 3.53015 Alpha virt. eigenvalues -- 3.55347 3.56632 3.57037 3.58342 3.59178 Alpha virt. eigenvalues -- 3.60923 3.61384 3.62614 3.64782 3.64935 Alpha virt. eigenvalues -- 3.68872 3.71088 3.73358 3.75089 3.77762 Alpha virt. eigenvalues -- 3.79757 3.82256 3.84576 3.88407 3.92560 Alpha virt. eigenvalues -- 3.94539 3.94752 3.97374 4.00158 4.03662 Alpha virt. eigenvalues -- 4.07639 4.09532 4.13340 4.16044 4.18069 Alpha virt. eigenvalues -- 4.19607 4.20539 4.22806 4.23574 4.26076 Alpha virt. eigenvalues -- 4.45891 4.50623 4.55465 4.66633 4.81690 Alpha virt. eigenvalues -- 4.88127 5.00764 5.02718 5.08200 5.27208 Alpha virt. eigenvalues -- 5.34806 5.46371 5.49823 5.85983 5.91088 Alpha virt. eigenvalues -- 6.13990 6.78329 6.91886 6.94888 6.97252 Alpha virt. eigenvalues -- 7.01967 7.02740 7.06525 7.07952 7.12804 Alpha virt. eigenvalues -- 7.24532 7.29706 7.44088 7.48549 7.50954 Alpha virt. eigenvalues -- 7.54502 23.73593 23.92614 23.97933 23.99304 Alpha virt. eigenvalues -- 24.03187 24.03985 24.08746 24.16476 24.19143 Alpha virt. eigenvalues -- 24.24722 50.02400 50.04254 50.08343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879091 0.204299 -0.035995 -0.235912 -0.025343 -0.033156 2 O 0.204299 8.418497 0.501477 0.056785 0.079670 -0.058068 3 C -0.035995 0.501477 6.705106 -0.098177 0.057446 -0.877162 4 C -0.235912 0.056785 -0.098177 7.829912 -0.890752 -0.872887 5 C -0.025343 0.079670 0.057446 -0.890752 7.697904 1.675848 6 C -0.033156 -0.058068 -0.877162 -0.872887 1.675848 8.461544 7 C 0.078225 0.064381 0.955196 -1.352758 0.684638 -0.878254 8 C 0.104405 -0.699797 -0.910586 0.206718 -1.690473 0.353356 9 H -0.001180 0.006550 -0.050393 0.033782 -0.006981 0.014336 10 H 0.000044 -0.000681 0.025933 -0.008548 0.009504 -0.060305 11 C -0.004043 -0.003914 -0.317451 0.955084 -1.435162 -1.847778 12 O 0.000091 0.000001 0.026796 -0.030884 -0.118798 -0.271205 13 C 0.000148 0.000039 0.004370 0.014598 -0.085699 -0.274483 14 C -0.000028 -0.000010 0.001599 0.002728 0.006855 -0.091549 15 H -0.000000 0.000000 -0.000043 0.000018 0.000244 0.002336 16 H 0.000000 -0.000000 0.000195 -0.000162 0.000096 0.006991 17 H 0.000000 -0.000000 0.000195 -0.000162 0.000096 0.006991 18 H 0.000001 -0.000000 0.000451 -0.001628 -0.000876 0.032188 19 H 0.000001 -0.000000 0.000451 -0.001628 -0.000876 0.032188 20 O 0.000126 -0.000012 0.006561 0.046276 -0.009846 -0.130969 21 H 0.001000 -0.000330 0.015768 -0.083958 0.425408 -0.033552 22 H -0.003177 -0.007738 -0.153002 0.440280 0.011364 0.047640 23 H 0.406213 -0.053397 0.026700 -0.014007 -0.004370 -0.000116 24 H 0.415322 -0.030799 -0.050848 0.027995 0.015714 0.001043 25 H 0.415322 -0.030799 -0.050848 0.027995 0.015714 0.001043 7 8 9 10 11 12 1 C 0.078225 0.104405 -0.001180 0.000044 -0.004043 0.000091 2 O 0.064381 -0.699797 0.006550 -0.000681 -0.003914 0.000001 3 C 0.955196 -0.910586 -0.050393 0.025933 -0.317451 0.026796 4 C -1.352758 0.206718 0.033782 -0.008548 0.955084 -0.030884 5 C 0.684638 -1.690473 -0.006981 0.009504 -1.435162 -0.118798 6 C -0.878254 0.353356 0.014336 -0.060305 -1.847778 -0.271205 7 C 10.364467 -3.947438 -0.111960 0.467875 -0.127516 0.212562 8 C -3.947438 11.669124 0.456158 -0.076650 0.586422 0.082214 9 H -0.111960 0.456158 0.565032 -0.005916 0.007467 0.000011 10 H 0.467875 -0.076650 -0.005916 0.552640 -0.021052 0.002893 11 C -0.127516 0.586422 0.007467 -0.021052 7.121210 0.104835 12 O 0.212562 0.082214 0.000011 0.002893 0.104835 8.533572 13 C 0.073505 -0.011340 0.000236 0.000261 -0.043220 0.203825 14 C 0.026190 0.003878 -0.000020 0.000522 0.123923 -0.085899 15 H -0.001736 0.000145 -0.000000 -0.000012 0.006260 0.011303 16 H -0.000874 -0.001128 0.000000 0.000048 -0.009350 -0.000251 17 H -0.000874 -0.001128 0.000000 0.000048 -0.009350 -0.000251 18 H -0.002698 -0.002121 0.000000 -0.000044 -0.024718 -0.041195 19 H -0.002698 -0.002121 0.000000 -0.000044 -0.024718 -0.041195 20 O -0.021300 0.022146 -0.000013 0.000045 0.420956 -0.103320 21 H 0.051898 -0.032146 0.000104 -0.000440 -0.009428 0.001000 22 H -0.012639 0.007978 -0.000370 0.000097 0.009064 0.000049 23 H 0.000011 0.008233 -0.000062 -0.000000 0.000017 -0.000000 24 H -0.002833 -0.000706 0.000102 -0.000002 -0.000168 0.000000 25 H -0.002833 -0.000706 0.000102 -0.000002 -0.000168 0.000000 13 14 15 16 17 18 1 C 0.000148 -0.000028 -0.000000 0.000000 0.000000 0.000001 2 O 0.000039 -0.000010 0.000000 -0.000000 -0.000000 -0.000000 3 C 0.004370 0.001599 -0.000043 0.000195 0.000195 0.000451 4 C 0.014598 0.002728 0.000018 -0.000162 -0.000162 -0.001628 5 C -0.085699 0.006855 0.000244 0.000096 0.000096 -0.000876 6 C -0.274483 -0.091549 0.002336 0.006991 0.006991 0.032188 7 C 0.073505 0.026190 -0.001736 -0.000874 -0.000874 -0.002698 8 C -0.011340 0.003878 0.000145 -0.001128 -0.001128 -0.002121 9 H 0.000236 -0.000020 -0.000000 0.000000 0.000000 0.000000 10 H 0.000261 0.000522 -0.000012 0.000048 0.000048 -0.000044 11 C -0.043220 0.123923 0.006260 -0.009350 -0.009350 -0.024718 12 O 0.203825 -0.085899 0.011303 -0.000251 -0.000251 -0.041195 13 C 5.206120 0.066485 -0.050535 -0.035270 -0.035270 0.430445 14 C 0.066485 5.271772 0.409734 0.418974 0.418974 -0.039050 15 H -0.050535 0.409734 0.554857 -0.027085 -0.027085 -0.003400 16 H -0.035270 0.418974 -0.027085 0.557606 -0.033692 0.006889 17 H -0.035270 0.418974 -0.027085 -0.033692 0.557606 -0.007581 18 H 0.430445 -0.039050 -0.003400 0.006889 -0.007581 0.566781 19 H 0.430445 -0.039050 -0.003400 -0.007581 0.006889 -0.042764 20 O -0.052807 0.009553 0.000510 -0.000197 -0.000197 -0.001596 21 H 0.001774 -0.000268 -0.000000 0.000000 0.000000 0.000006 22 H 0.000039 0.000002 -0.000000 0.000000 0.000000 0.000000 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 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000126 0.001000 -0.003177 0.406213 0.415322 2 O -0.000000 -0.000012 -0.000330 -0.007738 -0.053397 -0.030799 3 C 0.000451 0.006561 0.015768 -0.153002 0.026700 -0.050848 4 C -0.001628 0.046276 -0.083958 0.440280 -0.014007 0.027995 5 C -0.000876 -0.009846 0.425408 0.011364 -0.004370 0.015714 6 C 0.032188 -0.130969 -0.033552 0.047640 -0.000116 0.001043 7 C -0.002698 -0.021300 0.051898 -0.012639 0.000011 -0.002833 8 C -0.002121 0.022146 -0.032146 0.007978 0.008233 -0.000706 9 H 0.000000 -0.000013 0.000104 -0.000370 -0.000062 0.000102 10 H -0.000044 0.000045 -0.000440 0.000097 -0.000000 -0.000002 11 C -0.024718 0.420956 -0.009428 0.009064 0.000017 -0.000168 12 O -0.041195 -0.103320 0.001000 0.000049 -0.000000 0.000000 13 C 0.430445 -0.052807 0.001774 0.000039 -0.000000 0.000000 14 C -0.039050 0.009553 -0.000268 0.000002 0.000000 -0.000000 15 H -0.003400 0.000510 -0.000000 -0.000000 -0.000000 -0.000000 16 H -0.007581 -0.000197 0.000000 0.000000 -0.000000 0.000000 17 H 0.006889 -0.000197 0.000000 0.000000 -0.000000 -0.000000 18 H -0.042764 -0.001596 0.000006 0.000000 -0.000000 0.000000 19 H 0.566781 -0.001596 0.000006 0.000000 -0.000000 -0.000000 20 O -0.001596 8.283869 0.007973 0.000035 0.000000 -0.000000 21 H 0.000006 0.007973 0.539906 -0.005728 -0.000002 0.000039 22 H 0.000000 0.000035 -0.005728 0.579827 0.000275 -0.001371 23 H -0.000000 0.000000 -0.000002 0.000275 0.545662 -0.027440 24 H -0.000000 -0.000000 0.000039 -0.001371 -0.027440 0.566635 25 H 0.000000 -0.000000 0.000039 -0.001371 -0.027440 -0.049385 25 1 C 0.415322 2 O -0.030799 3 C -0.050848 4 C 0.027995 5 C 0.015714 6 C 0.001043 7 C -0.002833 8 C -0.000706 9 H 0.000102 10 H -0.000002 11 C -0.000168 12 O 0.000000 13 C 0.000000 14 C -0.000000 15 H -0.000000 16 H -0.000000 17 H 0.000000 18 H -0.000000 19 H 0.000000 20 O -0.000000 21 H 0.000039 22 H -0.001371 23 H -0.027440 24 H -0.049385 25 H 0.566635 Mulliken charges: 1 1 C -0.165455 2 O -0.446154 3 C 0.216261 4 C -0.050705 5 C -0.411324 6 C 0.793981 7 C -0.512537 8 C -0.124437 9 H 0.093016 10 H 0.113784 11 C 0.542798 12 O -0.486152 13 C 0.156334 14 C -0.505315 15 H 0.127890 16 H 0.124792 17 H 0.124792 18 H 0.130911 19 H 0.130911 20 O -0.476195 21 H 0.120929 22 H 0.088747 23 H 0.139723 24 H 0.136702 25 H 0.136702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247672 2 O -0.446154 3 C 0.216261 4 C 0.038042 5 C -0.290395 6 C 0.793981 7 C -0.398753 8 C -0.031421 11 C 0.542798 12 O -0.486152 13 C 0.418156 14 C -0.127841 20 O -0.476195 APT charges: 1 1 C 0.529421 2 O -0.977816 3 C 0.736362 4 C -0.245024 5 C 0.133683 6 C -0.415471 7 C 0.114234 8 C -0.226385 9 H 0.052576 10 H 0.068781 11 C 1.473797 12 O -1.005408 13 C 0.597218 14 C 0.035769 15 H -0.012992 16 H -0.003323 17 H -0.003323 18 H -0.046362 19 H -0.046362 20 O -0.826941 21 H 0.077115 22 H 0.048928 23 H 0.000767 24 H -0.029623 25 H -0.029623 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.470943 2 O -0.977816 3 C 0.736362 4 C -0.196096 5 C 0.210798 6 C -0.415471 7 C 0.183015 8 C -0.173809 11 C 1.473797 12 O -1.005408 13 C 0.504493 14 C 0.016132 20 O -0.826941 Electronic spatial extent (au): = 3623.7728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6954 Y= 1.7898 Z= -0.0000 Tot= 1.9201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8442 YY= -82.0663 ZZ= -78.8572 XY= -7.5190 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.0783 YY= -10.1437 ZZ= -6.9346 XY= -7.5190 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.6187 YYY= 20.3249 ZZZ= -0.0000 XYY= 3.9910 XXY= 3.2800 XXZ= -0.0000 XZZ= 4.6011 YZZ= -5.0146 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2636.3150 YYYY= -1751.8541 ZZZZ= -105.3300 XXXY= 580.4882 XXXZ= -0.0000 YYYX= 764.5760 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -642.3480 XXZZ= -520.4112 YYZZ= -300.0559 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 267.2296 N-N= 7.576583392317D+02 E-N=-2.949374667868D+03 KE= 6.117193227176D+02 Symmetry A' KE= 5.860743729649D+02 Symmetry A" KE= 2.564494975269D+01 Exact polarizability: 174.568 -33.101 151.623 -0.000 -0.000 81.911 Approx polarizability: 231.428 -20.926 239.802 -0.000 0.000 127.519 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0005 0.0007 2.5754 3.5636 4.7312 Low frequencies --- 36.0915 66.7426 81.6592 Diagonal vibrational polarizability: 31.3385588 18.4212566 58.0870684 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 -- 36.0904 66.7414 81.6591 Red. masses -- 3.1773 2.4503 5.9338 Frc consts -- 0.0024 0.0064 0.0233 IR Inten -- 1.6532 1.3082 0.7404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.19 -0.00 -0.00 0.18 0.00 0.00 0.08 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.06 3 6 -0.00 0.00 -0.03 -0.00 0.00 -0.05 0.00 -0.00 -0.02 4 6 0.00 0.00 0.08 0.00 -0.00 -0.13 -0.00 0.00 -0.18 5 6 0.00 0.00 0.05 0.00 0.00 -0.14 -0.00 -0.00 -0.18 6 6 0.00 0.00 -0.08 0.00 0.00 -0.08 -0.00 -0.00 -0.06 7 6 -0.00 0.00 -0.19 0.00 0.00 -0.04 -0.00 -0.00 0.04 8 6 -0.00 0.00 -0.17 -0.00 0.00 -0.03 0.00 -0.00 0.07 9 1 -0.00 0.00 -0.25 -0.00 0.00 0.02 0.00 -0.00 0.19 10 1 -0.00 0.00 -0.28 0.00 0.00 -0.00 -0.00 -0.00 0.12 11 6 0.00 0.00 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.03 12 8 0.00 0.00 -0.03 0.00 0.00 0.05 -0.00 -0.00 -0.30 13 6 -0.00 -0.00 0.01 -0.00 -0.00 0.20 0.00 0.00 -0.15 14 6 0.00 -0.00 0.26 0.00 -0.00 -0.08 -0.00 0.00 0.14 15 1 -0.00 -0.00 0.29 -0.00 -0.00 0.06 0.00 0.00 0.24 16 1 0.12 0.08 0.33 -0.08 -0.23 -0.25 0.17 0.06 0.21 17 1 -0.12 -0.08 0.33 0.08 0.23 -0.25 -0.17 -0.06 0.21 18 1 -0.12 -0.08 -0.07 0.08 0.21 0.37 -0.17 -0.04 -0.22 19 1 0.12 0.08 -0.07 -0.08 -0.21 0.37 0.17 0.04 -0.22 20 8 0.00 0.00 -0.09 -0.00 0.00 0.02 -0.00 -0.00 0.38 21 1 0.00 0.00 0.13 0.00 0.00 -0.18 -0.00 -0.00 -0.25 22 1 0.00 -0.00 0.18 0.00 -0.00 -0.16 -0.00 0.00 -0.28 23 1 -0.00 -0.00 0.20 -0.00 -0.00 0.30 0.00 0.00 0.22 24 1 -0.12 -0.04 0.26 -0.11 0.06 0.18 -0.03 0.11 0.03 25 1 0.12 0.04 0.26 0.11 -0.06 0.18 0.03 -0.11 0.03 4 5 6 A' A" A" Frequencies -- 94.8224 104.5795 151.5951 Red. masses -- 3.9671 2.8343 3.0581 Frc consts -- 0.0210 0.0183 0.0414 IR Inten -- 1.6391 0.3841 5.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.00 -0.00 -0.00 -0.17 0.00 0.00 -0.05 2 8 0.11 0.03 0.00 -0.00 -0.00 0.19 0.00 -0.00 0.21 3 6 0.04 -0.02 0.00 -0.00 0.00 0.10 0.00 -0.00 0.00 4 6 -0.03 -0.00 0.00 0.00 0.00 0.10 0.00 -0.00 -0.06 5 6 -0.08 -0.05 0.00 0.00 0.00 0.02 0.00 -0.00 -0.08 6 6 -0.07 -0.11 -0.00 0.00 0.00 -0.09 0.00 -0.00 -0.07 7 6 -0.01 -0.13 -0.00 0.00 0.00 -0.10 0.00 -0.00 -0.15 8 6 0.05 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 9 1 0.10 -0.11 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.14 10 1 0.00 -0.19 -0.00 0.00 0.00 -0.18 0.00 -0.00 -0.20 11 6 -0.06 -0.11 -0.00 0.00 0.00 -0.08 -0.00 -0.00 0.07 12 8 -0.08 -0.03 0.00 0.00 0.00 -0.14 -0.00 -0.00 0.20 13 6 0.04 0.10 0.00 -0.00 -0.00 0.12 0.00 0.00 -0.06 14 6 -0.05 0.32 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.04 15 1 0.08 0.45 0.00 -0.00 -0.00 0.30 0.00 0.00 -0.40 16 1 -0.16 0.35 0.00 0.05 -0.25 -0.13 -0.12 0.29 0.15 17 1 -0.16 0.35 -0.00 -0.05 0.25 -0.13 0.12 -0.29 0.15 18 1 0.13 0.08 0.00 -0.03 0.20 0.26 0.06 -0.18 -0.18 19 1 0.13 0.08 -0.00 0.03 -0.20 0.26 -0.06 0.18 -0.18 20 8 -0.01 -0.12 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.08 21 1 -0.13 -0.04 0.00 0.00 0.00 0.04 0.00 -0.00 -0.07 22 1 -0.04 0.06 0.00 0.00 -0.00 0.19 0.00 -0.00 -0.04 23 1 0.18 0.17 -0.00 -0.00 -0.00 -0.23 0.00 0.00 0.12 24 1 0.06 0.16 -0.00 0.23 0.04 -0.27 0.15 0.21 -0.23 25 1 0.06 0.16 0.00 -0.23 -0.04 -0.27 -0.15 -0.21 -0.23 7 8 9 A' A" A" Frequencies -- 207.1027 228.7340 258.7265 Red. masses -- 3.7995 1.1478 1.2546 Frc consts -- 0.0960 0.0354 0.0495 IR Inten -- 3.4880 0.2090 0.9837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.30 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 0.04 3 6 -0.10 -0.06 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.01 4 6 -0.09 -0.07 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 5 6 -0.06 -0.07 -0.00 -0.00 -0.00 0.06 0.00 -0.00 -0.02 6 6 -0.05 -0.06 -0.00 -0.00 -0.00 0.07 0.00 -0.00 0.02 7 6 -0.09 -0.05 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.01 8 6 -0.10 -0.07 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.03 9 1 -0.11 -0.07 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 -0.04 10 1 -0.09 -0.03 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.07 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.04 12 8 0.06 0.09 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.08 13 6 0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 14 6 0.11 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.02 -0.26 -0.00 0.00 -0.00 0.17 0.00 0.00 0.55 16 1 0.22 -0.16 -0.00 0.07 -0.12 -0.07 0.26 -0.37 -0.22 17 1 0.22 -0.16 0.00 -0.07 0.12 -0.07 -0.26 0.37 -0.22 18 1 -0.02 0.05 -0.00 -0.01 0.00 -0.01 0.01 -0.12 -0.17 19 1 -0.02 0.05 0.00 0.01 -0.00 -0.01 -0.01 0.12 -0.17 20 8 0.18 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 21 1 -0.06 -0.07 -0.00 0.00 -0.00 0.08 0.00 -0.00 -0.02 22 1 -0.10 -0.07 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.04 23 1 0.18 0.39 -0.00 0.00 0.00 0.56 0.00 0.00 -0.17 24 1 -0.15 0.37 -0.00 -0.05 0.47 -0.27 0.04 -0.14 0.07 25 1 -0.15 0.37 0.00 0.05 -0.47 -0.27 -0.04 0.14 0.07 10 11 12 A' A" A' Frequencies -- 276.9379 319.0402 320.3246 Red. masses -- 4.4903 4.5303 4.6409 Frc consts -- 0.2029 0.2717 0.2806 IR Inten -- 4.0035 0.0146 1.7912 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.17 -0.00 -0.00 -0.00 0.02 -0.07 -0.13 -0.00 2 8 0.11 -0.02 0.00 -0.00 0.00 0.20 -0.09 0.17 -0.00 3 6 0.09 -0.02 -0.00 -0.00 0.00 -0.15 -0.01 0.20 0.00 4 6 -0.01 0.02 -0.00 -0.00 0.00 -0.20 -0.03 0.21 0.00 5 6 -0.09 -0.04 -0.00 -0.00 0.00 0.08 -0.14 0.09 -0.00 6 6 -0.10 -0.05 0.00 -0.00 -0.00 0.30 -0.09 -0.09 -0.00 7 6 -0.00 -0.09 0.00 -0.00 -0.00 0.11 -0.08 -0.08 -0.00 8 6 0.08 -0.04 0.00 0.00 0.00 -0.22 0.03 0.04 0.00 9 1 0.12 -0.06 0.00 0.00 -0.00 -0.36 0.20 -0.01 0.00 10 1 0.01 -0.19 0.00 -0.00 -0.00 0.15 -0.07 -0.14 -0.00 11 6 -0.04 0.08 0.00 0.00 -0.00 0.07 0.00 -0.12 -0.00 12 8 -0.08 0.24 0.00 0.00 -0.00 -0.14 0.02 -0.05 0.00 13 6 -0.19 0.17 -0.00 0.00 0.00 0.05 0.13 0.01 -0.00 14 6 -0.09 -0.10 -0.00 0.00 -0.00 0.01 0.18 -0.04 -0.00 15 1 -0.27 -0.27 -0.00 0.00 -0.00 -0.17 0.10 -0.12 0.00 16 1 0.06 -0.14 -0.00 -0.09 0.11 0.07 0.25 -0.06 -0.00 17 1 0.06 -0.14 0.00 0.09 -0.11 0.07 0.25 -0.06 0.00 18 1 -0.27 0.18 -0.01 -0.04 0.13 0.13 0.16 0.00 -0.00 19 1 -0.27 0.18 0.01 0.04 -0.13 0.13 0.16 0.00 0.00 20 8 0.14 0.02 0.00 0.00 -0.00 -0.09 0.10 -0.15 0.00 21 1 -0.13 -0.03 0.00 -0.00 0.00 0.08 -0.32 0.14 -0.00 22 1 -0.02 0.10 -0.00 -0.00 0.00 -0.29 -0.04 0.26 0.00 23 1 0.01 -0.23 0.00 -0.00 -0.00 -0.34 -0.30 -0.23 0.00 24 1 0.21 -0.21 0.00 0.14 -0.25 0.12 0.05 -0.20 0.00 25 1 0.21 -0.21 -0.00 -0.14 0.25 0.12 0.05 -0.20 -0.00 13 14 15 A' A" A' Frequencies -- 376.1386 430.1623 462.9072 Red. masses -- 4.7329 3.0111 4.4339 Frc consts -- 0.3945 0.3283 0.5598 IR Inten -- 10.5297 0.0000 1.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 0.00 -0.00 -0.00 0.21 -0.09 -0.00 2 8 -0.08 0.04 -0.00 0.00 -0.00 -0.00 0.13 0.10 0.00 3 6 -0.01 0.07 0.00 0.00 -0.00 0.00 -0.08 -0.03 -0.00 4 6 0.06 0.05 0.00 0.00 -0.00 0.22 -0.17 -0.02 0.00 5 6 0.06 0.03 -0.00 0.00 -0.00 -0.22 -0.12 -0.02 0.00 6 6 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.02 -0.00 7 6 0.02 0.02 0.00 0.00 0.00 0.21 -0.13 0.01 0.00 8 6 0.01 0.04 0.00 0.00 0.00 -0.21 -0.13 -0.03 -0.00 9 1 0.05 0.03 -0.00 0.00 0.00 -0.40 -0.19 -0.01 0.00 10 1 0.01 0.06 0.00 0.00 0.00 0.48 -0.13 0.02 0.00 11 6 0.09 -0.04 -0.00 -0.00 0.00 -0.00 0.08 0.12 0.00 12 8 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.14 -0.06 0.00 13 6 -0.15 -0.15 -0.00 -0.00 0.00 -0.00 0.06 -0.20 -0.00 14 6 -0.28 0.04 -0.00 -0.00 0.00 -0.00 -0.04 0.03 0.00 15 1 -0.06 0.26 0.00 -0.00 -0.00 0.00 0.20 0.27 0.00 16 1 -0.48 0.10 0.01 0.00 -0.00 -0.00 -0.25 0.09 0.01 17 1 -0.48 0.10 -0.01 -0.00 0.00 -0.00 -0.25 0.09 -0.01 18 1 -0.18 -0.13 0.00 -0.00 -0.01 -0.01 0.05 -0.18 0.01 19 1 -0.18 -0.13 -0.00 0.00 0.01 -0.01 0.05 -0.18 -0.01 20 8 0.32 -0.11 0.00 -0.00 0.00 0.01 0.05 0.14 -0.00 21 1 0.02 0.04 -0.00 0.00 0.00 -0.47 -0.11 -0.02 0.00 22 1 0.07 0.02 0.00 0.00 -0.00 0.44 -0.16 -0.04 0.00 23 1 -0.09 0.04 0.00 0.00 0.00 0.06 -0.02 -0.19 -0.00 24 1 -0.10 0.04 -0.00 0.01 0.04 -0.03 0.32 -0.17 0.00 25 1 -0.10 0.04 0.00 -0.01 -0.04 -0.03 0.32 -0.17 -0.00 16 17 18 A" A' A' Frequencies -- 518.1643 531.3455 618.9671 Red. masses -- 2.6888 4.4104 6.1137 Frc consts -- 0.4254 0.7336 1.3800 IR Inten -- 8.3209 1.6405 27.0464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.16 0.04 0.00 -0.07 0.00 -0.00 2 8 0.00 0.00 -0.08 -0.08 -0.11 -0.00 -0.04 0.33 0.00 3 6 -0.00 -0.00 0.26 0.13 0.04 0.00 -0.13 0.08 0.00 4 6 -0.00 -0.00 0.01 0.08 0.07 -0.00 0.09 -0.06 -0.00 5 6 0.00 0.00 -0.12 -0.13 -0.09 -0.00 0.18 -0.05 0.00 6 6 0.00 0.00 0.20 -0.10 -0.09 0.00 0.16 -0.14 -0.00 7 6 -0.00 0.00 -0.11 -0.00 -0.18 -0.00 0.04 -0.20 0.00 8 6 -0.00 -0.00 0.01 0.18 -0.02 0.00 -0.07 -0.27 -0.00 9 1 -0.00 -0.00 -0.39 0.37 -0.08 -0.00 0.11 -0.33 -0.00 10 1 -0.00 0.00 -0.51 0.04 -0.40 -0.00 0.01 -0.04 0.00 11 6 0.00 -0.00 0.08 0.06 0.14 0.00 0.09 0.00 0.00 12 8 -0.00 -0.00 -0.03 0.13 0.03 -0.00 0.06 0.08 0.00 13 6 -0.00 0.00 0.00 0.03 -0.10 -0.00 -0.05 0.07 0.00 14 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.06 -0.00 -0.00 15 1 -0.00 -0.00 -0.01 0.13 0.16 -0.00 -0.09 -0.03 -0.00 16 1 -0.00 0.01 0.01 -0.16 0.05 0.01 -0.05 -0.01 0.00 17 1 0.00 -0.01 0.01 -0.16 0.05 -0.01 -0.05 -0.01 -0.00 18 1 -0.01 0.03 0.02 -0.00 -0.08 0.01 -0.09 0.08 -0.00 19 1 0.01 -0.03 0.02 -0.00 -0.08 -0.01 -0.09 0.08 0.00 20 8 0.00 -0.00 -0.03 -0.06 0.20 -0.00 -0.14 0.09 -0.00 21 1 0.00 0.00 -0.52 -0.25 -0.05 -0.00 0.14 -0.04 0.00 22 1 -0.00 -0.00 -0.39 0.03 0.27 -0.00 0.14 -0.34 -0.00 23 1 -0.00 -0.00 0.02 0.04 0.12 0.00 -0.42 -0.15 -0.00 24 1 -0.05 0.01 0.00 -0.26 0.11 -0.01 0.14 -0.13 0.01 25 1 0.05 -0.01 0.00 -0.26 0.11 0.01 0.14 -0.13 -0.01 19 20 21 A' A" A" Frequencies -- 648.9452 709.2172 782.5312 Red. masses -- 7.1025 3.3502 4.0765 Frc consts -- 1.7623 0.9928 1.4708 IR Inten -- 4.8616 14.3302 36.5820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 -0.02 -0.08 0.00 0.00 0.00 0.02 -0.00 0.00 -0.04 3 6 -0.06 -0.09 -0.00 -0.00 0.00 -0.21 0.00 0.00 0.22 4 6 -0.35 0.10 0.00 0.00 -0.00 0.11 -0.00 -0.00 -0.13 5 6 -0.06 0.37 -0.00 0.00 -0.00 -0.16 -0.00 -0.00 0.01 6 6 0.05 0.09 0.00 0.00 -0.00 0.13 -0.00 0.00 -0.22 7 6 0.36 -0.07 -0.00 -0.00 -0.00 -0.17 0.00 0.00 0.03 8 6 0.08 -0.32 0.00 -0.00 0.00 0.11 0.00 0.00 -0.09 9 1 -0.05 -0.27 0.00 0.00 -0.00 0.62 0.00 0.00 -0.05 10 1 0.35 -0.01 0.00 -0.00 0.00 -0.07 0.00 -0.00 0.44 11 6 -0.02 0.02 0.00 -0.00 -0.00 0.24 -0.00 0.00 0.36 12 8 0.02 0.00 0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.07 13 6 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.04 14 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 15 1 0.04 0.03 -0.00 0.00 -0.00 0.01 0.00 0.00 0.06 16 1 -0.02 0.01 0.00 0.02 0.02 0.02 0.13 0.08 0.07 17 1 -0.02 0.01 -0.00 -0.02 -0.02 0.02 -0.13 -0.08 0.07 18 1 0.01 -0.02 0.00 0.00 0.07 0.04 0.08 0.17 0.11 19 1 0.01 -0.02 -0.00 -0.00 -0.07 0.04 -0.08 -0.17 0.11 20 8 0.04 0.02 -0.00 -0.00 0.00 -0.07 0.00 -0.00 -0.10 21 1 0.03 0.34 0.00 -0.00 -0.00 -0.09 0.00 -0.00 0.58 22 1 -0.33 0.01 0.00 0.00 -0.00 0.61 -0.00 -0.00 0.18 23 1 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 24 1 -0.10 0.01 -0.00 0.02 0.01 -0.01 -0.02 0.01 -0.00 25 1 -0.10 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.00 22 23 24 A' A" A" Frequencies -- 800.7799 813.7076 824.8509 Red. masses -- 5.8304 1.1257 1.2718 Frc consts -- 2.2028 0.4391 0.5098 IR Inten -- 4.0235 0.6427 0.0897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.01 0.23 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.04 -0.05 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 4 6 -0.09 -0.20 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.10 5 6 -0.07 -0.25 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.06 6 6 -0.10 0.13 0.00 -0.00 0.00 0.01 0.00 0.00 0.03 7 6 0.23 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 8 6 0.16 0.05 0.00 0.00 -0.00 0.01 -0.00 0.00 0.08 9 1 0.05 0.10 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.49 10 1 0.29 -0.19 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 -0.39 11 6 -0.12 0.11 -0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.04 12 8 -0.15 -0.11 0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 13 6 0.01 -0.05 0.00 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 14 6 0.07 0.03 0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.00 15 1 0.03 -0.02 -0.00 -0.00 -0.00 0.18 -0.00 0.00 0.01 16 1 0.12 0.01 -0.00 0.37 0.22 0.18 0.02 0.01 0.01 17 1 0.12 0.01 0.00 -0.37 -0.22 0.18 -0.02 -0.01 0.01 18 1 0.08 -0.07 -0.00 0.31 0.33 0.22 0.02 0.02 0.01 19 1 0.08 -0.07 0.00 -0.31 -0.33 0.22 -0.02 -0.02 0.01 20 8 0.13 0.05 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 21 1 0.25 -0.37 -0.00 0.00 -0.00 -0.08 -0.00 0.00 0.33 22 1 -0.11 -0.14 0.00 0.00 -0.00 -0.09 0.00 -0.00 0.68 23 1 -0.40 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 24 1 0.02 -0.08 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 25 1 0.02 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 25 26 27 A" A' A' Frequencies -- 863.7541 865.1096 891.1488 Red. masses -- 1.9753 5.3763 2.9073 Frc consts -- 0.8683 2.3707 1.3603 IR Inten -- 29.0181 7.5678 3.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.01 0.00 -0.00 2 8 0.00 -0.00 -0.03 0.00 0.06 -0.00 -0.00 -0.01 -0.00 3 6 -0.00 0.00 0.14 0.02 -0.03 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 -0.10 -0.16 -0.08 -0.00 0.10 0.02 -0.00 5 6 0.00 0.00 -0.03 -0.09 -0.10 -0.00 0.07 0.04 -0.00 6 6 -0.00 0.00 0.13 0.00 -0.02 0.00 -0.02 0.02 0.00 7 6 -0.00 -0.00 -0.07 0.12 0.11 -0.00 -0.03 -0.02 -0.00 8 6 -0.00 -0.00 -0.12 0.09 0.15 -0.00 -0.04 -0.07 -0.00 9 1 0.00 -0.00 0.68 -0.07 0.21 0.00 0.01 -0.09 0.00 10 1 -0.00 -0.00 0.41 0.14 0.05 0.00 -0.04 0.01 0.00 11 6 -0.00 0.00 -0.13 0.06 -0.18 -0.00 -0.13 0.04 -0.00 12 8 -0.00 -0.00 0.03 0.20 0.27 0.00 -0.14 0.15 0.00 13 6 -0.00 0.00 -0.00 0.03 -0.03 -0.00 0.01 -0.18 0.00 14 6 -0.00 0.00 -0.01 -0.01 -0.08 -0.00 0.18 -0.04 0.00 15 1 -0.00 -0.00 0.02 0.35 0.29 0.00 0.66 0.42 -0.00 16 1 0.03 0.02 0.02 -0.34 0.05 0.03 -0.19 0.11 0.04 17 1 -0.03 -0.02 0.02 -0.34 0.05 -0.03 -0.19 0.11 -0.04 18 1 0.03 0.01 0.01 -0.18 0.05 0.01 -0.19 -0.10 0.01 19 1 -0.03 -0.01 0.01 -0.18 0.05 -0.01 -0.19 -0.10 -0.01 20 8 0.00 0.00 0.03 -0.17 -0.18 0.00 0.03 -0.02 0.00 21 1 0.00 0.00 0.13 -0.01 -0.13 0.00 0.08 0.04 0.00 22 1 0.00 -0.00 0.51 -0.18 0.02 0.00 0.12 -0.07 0.00 23 1 0.00 0.00 0.02 -0.12 -0.03 0.00 0.02 0.01 0.00 24 1 -0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.00 0.00 -0.00 28 29 30 A" A" A' Frequencies -- 978.8898 984.5345 1026.5489 Red. masses -- 1.3666 1.3454 2.8317 Frc consts -- 0.7716 0.7684 1.7581 IR Inten -- 0.3950 0.2209 1.6997 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 -0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 4 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.18 0.11 -0.00 5 6 0.00 -0.00 -0.12 -0.00 -0.00 0.09 -0.11 -0.12 0.00 6 6 -0.00 0.00 0.06 0.00 -0.00 -0.00 -0.04 0.04 -0.00 7 6 -0.00 0.00 -0.08 0.00 0.00 -0.11 0.15 0.10 0.00 8 6 -0.00 -0.00 0.05 -0.00 -0.00 0.08 -0.13 -0.16 -0.00 9 1 -0.00 -0.00 -0.32 -0.00 0.00 -0.46 -0.52 -0.03 0.00 10 1 -0.00 0.00 0.50 0.00 0.00 0.64 0.10 0.35 -0.00 11 6 0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.04 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 -0.00 0.02 0.03 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.01 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.01 0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.13 -0.08 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.01 18 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.15 -0.01 0.01 19 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.15 -0.01 -0.01 20 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 21 1 -0.00 -0.00 0.70 -0.00 -0.00 -0.52 -0.37 -0.04 0.00 22 1 0.00 0.00 -0.36 -0.00 0.00 0.28 0.12 0.44 -0.00 23 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 24 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.00 25 1 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 31 32 33 A' A' A' Frequencies -- 1037.2424 1053.9668 1126.9326 Red. masses -- 3.0111 7.2180 2.9376 Frc consts -- 1.9087 4.7241 2.1980 IR Inten -- 31.1570 93.9544 189.7482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 -0.45 -0.07 0.00 0.01 0.02 -0.00 2 8 0.03 0.01 0.00 0.41 0.07 -0.00 -0.02 0.00 0.00 3 6 0.01 -0.02 0.00 0.18 -0.16 0.00 -0.02 -0.01 -0.00 4 6 0.00 -0.04 -0.00 0.01 0.01 -0.00 0.12 -0.04 0.00 5 6 0.07 0.08 0.00 0.02 0.11 0.00 0.01 0.08 0.00 6 6 -0.05 0.04 0.00 0.00 0.02 -0.00 -0.14 0.12 0.00 7 6 -0.07 -0.04 -0.00 -0.18 0.03 0.00 0.01 -0.04 -0.00 8 6 0.03 0.01 0.00 -0.04 -0.05 -0.00 -0.02 -0.01 0.00 9 1 0.16 -0.03 -0.00 -0.28 0.02 0.00 -0.19 0.04 -0.00 10 1 -0.05 -0.18 0.00 -0.22 0.19 -0.00 0.11 -0.58 0.00 11 6 -0.09 0.01 -0.00 0.01 -0.01 0.00 -0.16 0.01 0.00 12 8 -0.05 0.12 0.00 0.04 -0.03 -0.00 0.17 -0.09 -0.00 13 6 0.29 -0.06 -0.00 -0.07 0.03 0.00 -0.04 0.16 0.00 14 6 -0.19 -0.04 0.00 0.04 0.01 -0.00 0.00 -0.09 -0.00 15 1 -0.38 -0.23 -0.00 0.08 0.05 -0.00 0.23 0.15 0.00 16 1 -0.10 -0.14 -0.05 0.01 0.04 0.01 -0.25 0.05 0.05 17 1 -0.10 -0.14 0.05 0.01 0.04 -0.01 -0.25 0.05 -0.05 18 1 0.44 -0.04 0.03 -0.10 0.01 -0.01 0.02 0.10 -0.02 19 1 0.44 -0.04 -0.03 -0.10 0.01 0.01 0.02 0.10 0.02 20 8 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.02 -0.04 -0.00 21 1 0.24 0.02 -0.00 -0.01 0.13 -0.00 0.00 0.09 -0.00 22 1 0.04 -0.21 0.00 -0.01 0.17 0.00 0.20 -0.40 -0.00 23 1 -0.05 -0.00 -0.00 -0.28 -0.00 -0.00 -0.08 -0.01 -0.00 24 1 -0.01 -0.01 0.00 -0.29 -0.05 -0.03 0.06 -0.03 0.01 25 1 -0.01 -0.01 -0.00 -0.29 -0.05 0.03 0.06 -0.03 -0.01 34 35 36 A' A' A" Frequencies -- 1133.2074 1141.9200 1170.4803 Red. masses -- 1.6797 2.0969 1.2723 Frc consts -- 1.2708 1.6111 1.0270 IR Inten -- 13.7355 65.1860 0.8895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.14 2 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.06 3 6 0.01 0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.00 4 6 -0.05 0.03 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 5 6 0.01 -0.06 0.00 0.02 -0.04 0.00 0.00 0.00 -0.00 6 6 0.02 0.04 -0.00 -0.07 0.12 -0.00 -0.00 0.00 -0.00 7 6 -0.04 0.02 0.00 -0.05 0.03 0.00 0.00 -0.00 0.00 8 6 0.01 -0.06 -0.00 0.01 -0.10 -0.00 -0.00 0.00 0.00 9 1 0.37 -0.18 0.00 0.46 -0.25 -0.00 -0.00 0.00 -0.01 10 1 -0.11 0.33 -0.00 -0.09 0.19 0.00 0.00 -0.00 -0.01 11 6 0.01 0.00 0.00 -0.09 -0.00 0.00 0.00 -0.00 -0.00 12 8 -0.04 -0.06 -0.00 0.13 0.03 -0.00 -0.00 0.00 0.00 13 6 0.06 0.13 -0.00 -0.08 -0.07 -0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.13 0.00 0.01 0.10 0.00 0.00 0.00 0.00 15 1 0.28 0.17 -0.00 -0.21 -0.13 -0.00 -0.00 -0.00 -0.00 16 1 -0.34 0.03 0.05 0.26 -0.01 -0.03 -0.00 -0.00 -0.00 17 1 -0.34 0.03 -0.05 0.26 -0.01 0.03 0.00 0.00 -0.00 18 1 0.05 0.13 -0.01 -0.05 -0.10 0.00 -0.00 0.00 0.00 19 1 0.05 0.13 0.01 -0.05 -0.10 -0.00 0.00 -0.00 0.00 20 8 0.01 0.02 -0.00 -0.01 -0.07 -0.00 0.00 -0.00 0.00 21 1 0.31 -0.17 0.00 0.51 -0.20 -0.00 0.00 0.00 0.00 22 1 -0.12 0.32 0.00 -0.04 0.22 0.00 0.00 -0.00 -0.02 23 1 0.09 0.02 -0.00 0.08 0.02 -0.00 -0.00 -0.00 -0.29 24 1 -0.05 0.03 -0.01 -0.03 0.02 -0.01 0.63 0.14 -0.18 25 1 -0.05 0.03 0.01 -0.03 0.02 0.01 -0.63 -0.14 -0.18 37 38 39 A" A' A' Frequencies -- 1178.3837 1189.9149 1204.4004 Red. masses -- 1.5475 1.2081 1.4145 Frc consts -- 1.2661 1.0078 1.2089 IR Inten -- 3.3247 254.1211 9.3844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.14 0.00 2 8 -0.00 0.00 -0.00 -0.03 0.02 0.00 0.03 0.06 0.00 3 6 0.00 -0.00 -0.00 0.04 -0.03 -0.00 -0.03 0.08 -0.00 4 6 -0.00 0.00 -0.00 -0.02 0.05 0.00 -0.01 -0.02 0.00 5 6 0.00 -0.00 -0.00 0.05 0.00 0.00 -0.01 -0.02 -0.00 6 6 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.06 0.00 0.03 -0.02 -0.00 8 6 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.03 0.02 0.00 9 1 -0.00 0.00 0.00 -0.47 0.15 0.00 -0.09 0.04 -0.00 10 1 0.00 -0.00 -0.01 0.06 -0.46 -0.00 0.05 -0.13 0.00 11 6 0.00 -0.00 0.01 0.05 -0.02 0.00 -0.01 0.00 -0.00 12 8 -0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.17 0.01 -0.01 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.12 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.25 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.31 0.24 0.11 0.01 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.31 -0.24 0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 18 1 0.13 -0.49 -0.14 -0.04 0.01 0.00 0.01 -0.00 0.00 19 1 -0.13 0.49 -0.14 -0.04 0.01 -0.00 0.01 -0.00 -0.00 20 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 0.50 -0.15 -0.00 0.03 -0.03 0.00 22 1 -0.00 0.00 -0.00 -0.10 0.48 0.00 0.02 -0.21 -0.00 23 1 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.71 0.16 -0.00 24 1 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.35 0.22 -0.09 25 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.35 0.22 0.09 40 41 42 A' A' A" Frequencies -- 1275.0320 1290.9465 1296.1870 Red. masses -- 5.2772 3.2533 1.0993 Frc consts -- 5.0547 3.1944 1.0882 IR Inten -- 747.0014 51.7109 0.9156 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 0.00 -0.08 0.03 0.00 0.00 -0.00 0.00 2 8 -0.15 0.13 0.00 0.12 -0.10 0.00 -0.00 0.00 -0.00 3 6 0.25 -0.16 -0.00 -0.17 0.13 -0.00 0.00 -0.00 0.00 4 6 0.09 -0.16 0.00 0.04 0.07 -0.00 0.00 -0.00 -0.00 5 6 -0.12 0.12 0.00 -0.03 -0.06 0.00 -0.00 0.00 -0.00 6 6 -0.07 0.26 -0.00 -0.10 0.13 -0.00 0.00 0.00 0.00 7 6 -0.09 -0.01 0.00 0.05 0.05 0.00 -0.00 0.00 -0.00 8 6 -0.01 -0.10 -0.00 -0.03 -0.03 -0.00 0.00 -0.00 0.00 9 1 0.20 -0.19 0.00 0.31 -0.14 0.00 0.00 -0.00 0.00 10 1 -0.12 0.11 -0.00 0.16 -0.51 -0.00 -0.00 -0.00 -0.00 11 6 0.26 -0.07 0.00 0.24 -0.05 0.00 0.00 -0.00 0.00 12 8 -0.08 -0.00 0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.03 13 6 0.04 -0.01 -0.00 0.05 -0.01 -0.00 -0.00 0.00 -0.02 14 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.08 15 1 -0.03 -0.01 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.11 16 1 0.02 -0.02 -0.02 0.01 -0.02 -0.02 -0.18 -0.14 -0.05 17 1 0.02 -0.02 0.02 0.01 -0.02 0.02 0.18 0.14 -0.05 18 1 -0.26 0.08 0.00 -0.25 0.08 -0.00 0.64 -0.17 -0.01 19 1 -0.26 0.08 -0.00 -0.25 0.08 0.00 -0.64 0.17 -0.01 20 8 -0.04 -0.04 0.00 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 21 1 -0.37 0.22 0.00 0.14 -0.12 0.00 -0.00 0.00 0.00 22 1 0.10 -0.17 -0.00 0.12 -0.34 0.00 -0.00 0.00 -0.00 23 1 0.05 -0.03 -0.00 -0.03 0.04 -0.00 0.00 -0.00 -0.00 24 1 -0.23 0.14 0.00 0.17 -0.13 0.01 -0.00 0.00 -0.00 25 1 -0.23 0.14 -0.00 0.17 -0.13 -0.01 0.00 -0.00 -0.00 43 44 45 A' A' A' Frequencies -- 1333.2347 1345.2778 1400.3160 Red. masses -- 1.4927 5.0974 1.3184 Frc consts -- 1.5632 5.4353 1.5232 IR Inten -- 4.5630 110.5317 15.6710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 -0.04 0.04 -0.00 0.00 0.00 0.00 2 8 -0.01 -0.04 0.00 0.05 -0.07 0.00 -0.00 0.00 0.00 3 6 0.10 0.12 -0.00 0.11 0.22 -0.00 -0.00 -0.01 -0.00 4 6 -0.00 -0.01 0.00 -0.03 -0.18 0.00 0.01 0.01 0.00 5 6 -0.08 0.03 -0.00 -0.15 -0.02 -0.00 -0.01 0.00 0.00 6 6 -0.04 -0.02 0.00 0.33 0.20 0.00 -0.02 0.02 -0.00 7 6 0.02 -0.08 -0.00 0.02 -0.17 -0.00 -0.00 0.01 0.00 8 6 -0.01 -0.01 0.00 -0.23 0.05 0.00 0.00 -0.01 -0.00 9 1 -0.40 0.12 -0.00 0.22 -0.10 -0.00 0.02 -0.02 0.00 10 1 -0.09 0.50 0.00 0.07 -0.44 0.00 0.01 -0.05 -0.00 11 6 0.02 -0.00 -0.00 -0.09 0.02 -0.00 0.07 -0.03 0.00 12 8 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.02 0.03 0.00 13 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.11 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.06 0.00 15 1 -0.00 -0.00 -0.00 0.02 0.02 -0.00 0.32 0.29 0.00 16 1 -0.00 0.00 0.00 0.02 0.01 0.01 0.28 0.10 0.15 17 1 -0.00 0.00 -0.00 0.02 0.01 -0.01 0.28 0.10 -0.15 18 1 -0.01 0.00 0.00 0.13 -0.04 0.01 0.52 -0.07 0.07 19 1 -0.01 0.00 -0.00 0.13 -0.04 -0.01 0.52 -0.07 -0.07 20 8 -0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.00 -0.00 21 1 0.49 -0.17 0.00 -0.29 0.02 0.00 0.03 -0.01 -0.00 22 1 0.09 -0.48 -0.00 -0.16 0.38 -0.00 0.02 -0.05 0.00 23 1 -0.05 0.01 -0.00 -0.16 -0.02 -0.00 0.00 0.00 -0.00 24 1 0.07 -0.06 0.02 0.14 -0.08 0.02 -0.01 -0.00 0.00 25 1 0.07 -0.06 -0.02 0.14 -0.08 -0.02 -0.01 -0.00 -0.00 46 47 48 A' A' A' Frequencies -- 1425.5175 1451.3978 1476.2233 Red. masses -- 1.3848 3.1090 1.1866 Frc consts -- 1.6580 3.8587 1.5235 IR Inten -- 8.3241 1.9253 5.5466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.10 -0.01 0.00 2 8 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 0.01 0.00 3 6 -0.00 -0.00 -0.00 -0.11 -0.08 -0.00 -0.00 -0.02 0.00 4 6 0.01 0.00 0.00 0.14 -0.13 0.00 0.01 -0.05 -0.00 5 6 -0.01 0.00 -0.00 -0.10 0.15 -0.00 0.01 0.02 0.00 6 6 -0.01 0.01 -0.00 -0.10 -0.11 0.00 -0.02 0.01 -0.00 7 6 -0.00 0.01 0.00 0.15 -0.09 -0.00 -0.01 -0.01 0.00 8 6 -0.00 -0.01 -0.00 -0.14 0.16 0.00 0.03 -0.00 -0.00 9 1 0.02 -0.01 0.00 0.51 -0.04 -0.00 -0.06 0.03 -0.00 10 1 0.01 -0.04 -0.00 0.10 0.30 0.00 -0.03 0.08 0.00 11 6 0.05 -0.02 0.00 0.03 -0.01 -0.00 0.01 -0.00 0.00 12 8 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.10 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.14 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.32 -0.39 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 16 1 -0.46 0.04 -0.09 0.01 0.00 0.00 -0.00 0.01 0.00 17 1 -0.46 0.04 0.09 0.01 0.00 -0.00 -0.00 0.01 -0.00 18 1 0.36 -0.06 0.06 -0.00 0.01 0.00 0.01 0.00 0.00 19 1 0.36 -0.06 -0.06 -0.00 0.01 -0.00 0.01 0.00 -0.00 20 8 -0.01 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 21 1 0.02 -0.01 -0.00 0.44 -0.02 0.00 -0.05 0.05 -0.00 22 1 0.01 -0.03 0.00 0.04 0.44 -0.00 -0.03 0.18 -0.00 23 1 -0.00 -0.00 -0.00 -0.11 -0.07 -0.00 0.51 0.24 -0.00 24 1 -0.01 -0.00 0.00 -0.07 0.11 -0.05 0.52 -0.04 -0.19 25 1 -0.01 -0.00 -0.00 -0.07 0.11 0.05 0.52 -0.04 0.19 49 50 51 A" A" A' Frequencies -- 1487.6581 1495.0901 1498.8782 Red. masses -- 1.0387 1.0458 1.0475 Frc consts -- 1.3544 1.3773 1.3865 IR Inten -- 7.2977 9.3189 3.8681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 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 6 -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 0.01 -0.00 13 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.03 0.02 0.00 14 6 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.00 -0.05 0.00 15 1 -0.00 -0.00 0.71 0.00 0.00 -0.00 -0.20 -0.21 -0.00 16 1 -0.44 0.22 0.05 0.00 -0.00 -0.00 0.02 0.46 0.34 17 1 0.44 -0.22 0.05 -0.00 0.00 -0.00 0.02 0.46 -0.34 18 1 0.03 0.03 0.00 0.00 -0.00 -0.00 -0.09 -0.27 -0.21 19 1 -0.03 -0.03 0.00 -0.00 0.00 -0.00 -0.09 -0.27 0.21 20 8 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 -0.02 -0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.72 -0.01 -0.00 0.00 24 1 0.00 -0.00 -0.00 0.33 -0.36 0.07 -0.00 0.01 -0.00 25 1 -0.00 0.00 -0.00 -0.33 0.36 0.07 -0.00 0.01 0.00 52 53 54 A' A' A' Frequencies -- 1504.1670 1518.2090 1544.8892 Red. masses -- 1.0561 1.0845 2.4728 Frc consts -- 1.4078 1.4728 3.4773 IR Inten -- 32.9702 8.0857 63.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.03 0.00 0.00 2 8 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 3 6 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.14 -0.12 -0.00 4 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.12 0.00 5 6 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.11 0.01 -0.00 6 6 0.01 0.01 -0.00 0.00 0.00 0.00 0.09 -0.12 -0.00 7 6 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 0.14 0.00 8 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.14 -0.00 0.00 9 1 -0.04 0.01 0.00 -0.02 0.01 -0.00 0.38 -0.19 -0.00 10 1 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.14 -0.44 -0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.04 0.00 -0.00 12 8 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.07 0.00 0.01 -0.01 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.11 -0.13 0.00 -0.01 -0.01 0.00 16 1 -0.00 -0.01 -0.00 0.03 0.26 0.20 0.01 0.02 0.02 17 1 -0.00 -0.01 0.00 0.03 0.26 -0.20 0.01 0.02 -0.02 18 1 0.00 0.00 0.00 -0.02 0.49 0.37 -0.02 0.04 0.03 19 1 0.00 0.00 -0.00 -0.02 0.49 -0.37 -0.02 0.04 -0.03 20 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.00 21 1 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.36 -0.17 0.00 22 1 0.01 -0.06 0.00 -0.01 0.02 -0.00 0.13 -0.44 -0.00 23 1 -0.37 -0.19 -0.00 -0.01 -0.00 0.00 0.13 0.07 0.00 24 1 0.14 0.51 -0.37 -0.01 -0.00 0.00 0.17 0.01 -0.07 25 1 0.14 0.51 0.37 -0.01 -0.00 -0.00 0.17 0.01 0.07 55 56 57 A' A' A' Frequencies -- 1608.6251 1644.2871 1746.2617 Red. masses -- 6.6996 5.6282 12.2998 Frc consts -- 10.2143 8.9655 22.0987 IR Inten -- 3.4794 220.1365 299.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 2 8 -0.01 -0.05 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 3 6 0.25 0.29 -0.00 0.15 -0.10 -0.00 0.05 -0.01 -0.00 4 6 -0.10 -0.26 0.00 -0.15 0.21 0.00 -0.03 0.01 0.00 5 6 0.22 0.07 -0.00 0.28 -0.15 0.00 0.07 0.01 -0.00 6 6 -0.26 -0.22 0.00 -0.16 0.12 -0.00 -0.05 -0.12 0.00 7 6 0.06 0.26 -0.00 0.14 -0.25 0.00 0.05 -0.00 -0.00 8 6 -0.16 -0.12 0.00 -0.26 0.17 -0.00 -0.07 0.02 0.00 9 1 0.06 -0.21 -0.00 0.37 -0.04 0.00 0.08 -0.03 -0.00 10 1 0.18 -0.32 0.00 0.03 0.38 0.00 0.05 0.01 0.00 11 6 0.02 -0.06 -0.00 0.00 -0.05 0.00 0.19 0.78 -0.00 12 8 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.05 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.04 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.01 18 1 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.13 -0.02 -0.04 19 1 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.13 -0.02 0.04 20 8 0.01 0.06 0.00 0.01 0.02 0.00 -0.14 -0.48 0.00 21 1 -0.22 0.24 0.00 -0.41 0.08 0.00 -0.07 0.07 0.00 22 1 -0.24 0.35 -0.00 -0.04 -0.31 -0.00 -0.04 0.02 -0.00 23 1 -0.11 -0.03 -0.00 0.04 0.04 0.00 0.00 0.00 0.00 24 1 -0.01 0.02 0.00 0.09 0.00 -0.05 0.00 -0.01 0.01 25 1 -0.01 0.02 -0.00 0.09 0.00 0.05 0.00 -0.01 -0.01 58 59 60 A' A' A' Frequencies -- 3011.8911 3034.6717 3050.6250 Red. masses -- 1.0339 1.0349 1.0578 Frc consts -- 5.5262 5.6151 5.8000 IR Inten -- 53.3106 19.0974 16.3715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 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 6 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.06 -0.00 14 6 -0.00 -0.00 0.00 0.05 0.02 0.00 0.01 -0.01 0.00 15 1 0.00 -0.00 -0.00 -0.40 0.43 0.00 -0.08 0.09 0.00 16 1 0.00 0.00 -0.00 -0.07 -0.32 0.47 0.01 0.03 -0.04 17 1 0.00 0.00 0.00 -0.07 -0.32 -0.47 0.01 0.03 0.04 18 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.11 -0.38 0.58 19 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.11 -0.38 -0.58 20 8 -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 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 0.12 -0.29 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.19 0.32 0.56 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.19 0.32 -0.56 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 62 63 A" A" A' Frequencies -- 3071.7066 3082.4386 3098.8674 Red. masses -- 1.1066 1.1067 1.1005 Frc consts -- 6.1517 6.1955 6.2263 IR Inten -- 30.3152 1.2723 27.1302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 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 6 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.05 0.04 -0.08 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.55 0.57 0.00 16 1 0.00 0.00 -0.00 0.05 0.23 -0.32 0.06 0.22 -0.34 17 1 -0.00 -0.00 -0.00 -0.05 -0.23 -0.32 0.06 0.22 0.34 18 1 0.00 0.00 -0.00 -0.10 -0.33 0.47 0.02 0.06 -0.09 19 1 -0.00 -0.00 -0.00 0.10 0.33 0.47 0.02 0.06 0.09 20 8 -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 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.20 0.36 0.57 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.20 -0.36 0.57 -0.00 -0.00 0.00 0.00 0.00 -0.00 64 65 66 A" A' A' Frequencies -- 3109.9958 3134.9533 3185.9327 Red. masses -- 1.1057 1.1000 1.0891 Frc consts -- 6.3010 6.3694 6.5129 IR Inten -- 37.3148 18.5488 3.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.09 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.08 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.29 0.88 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.34 -0.07 -0.00 11 6 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 6 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.08 -0.34 0.47 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.08 0.34 0.47 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.07 -0.22 0.32 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.07 0.22 0.32 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 8 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 0.04 0.12 -0.00 22 1 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.07 -0.02 -0.00 23 1 -0.00 0.00 -0.00 -0.37 0.88 -0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.06 0.09 0.17 0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.06 0.09 -0.17 0.00 -0.00 0.00 67 68 69 A' A' A' Frequencies -- 3191.6149 3206.9685 3208.7938 Red. masses -- 1.0885 1.0928 1.0927 Frc consts -- 6.5327 6.6217 6.6288 IR Inten -- 0.1863 3.7930 6.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.01 -0.00 5 6 -0.03 -0.07 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.08 -0.01 0.00 0.03 0.01 -0.00 8 6 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 9 1 -0.04 -0.13 -0.00 0.10 0.31 0.00 -0.03 -0.10 -0.00 10 1 0.05 0.01 0.00 0.86 0.17 -0.00 -0.32 -0.06 0.00 11 6 -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 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.29 0.84 -0.00 0.05 0.14 -0.00 0.13 0.38 -0.00 22 1 -0.41 -0.09 -0.00 0.31 0.06 0.00 0.82 0.17 -0.00 23 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 24 1 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 25 1 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 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 Molecular mass: 180.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 707.886041 5419.261676 6093.177678 X 0.816240 0.577713 0.000000 Y -0.577713 0.816240 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) 0.12236 0.01598 0.01421 Rotational constants (GHZ): 2.54948 0.33302 0.29619 Zero-point vibrational energy 533780.7 (Joules/Mol) 127.57665 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.93 96.03 117.49 136.43 150.47 (Kelvin) 218.11 297.97 329.10 372.25 398.45 459.03 460.88 541.18 618.91 666.02 745.52 764.49 890.56 933.69 1020.41 1125.89 1152.14 1170.74 1186.78 1242.75 1244.70 1282.16 1408.40 1416.53 1476.97 1492.36 1516.42 1621.40 1630.43 1642.97 1684.06 1695.43 1712.02 1732.86 1834.49 1857.38 1864.92 1918.23 1935.55 2014.74 2051.00 2088.24 2123.96 2140.41 2151.10 2156.55 2164.16 2184.36 2222.75 2314.45 2365.76 2512.48 4333.44 4366.22 4389.17 4419.50 4434.94 4458.58 4474.59 4510.50 4583.85 4592.02 4614.11 4616.74 Zero-point correction= 0.203306 (Hartree/Particle) Thermal correction to Energy= 0.216056 Thermal correction to Enthalpy= 0.217000 Thermal correction to Gibbs Free Energy= 0.163199 Sum of electronic and zero-point Energies= -613.958683 Sum of electronic and thermal Energies= -613.945934 Sum of electronic and thermal Enthalpies= -613.944989 Sum of electronic and thermal Free Energies= -613.998790 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.577 46.682 113.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 31.525 Vibrational 133.800 40.720 40.237 Vibration 1 0.594 1.982 5.463 Vibration 2 0.598 1.970 4.247 Vibration 3 0.600 1.962 3.851 Vibration 4 0.603 1.953 3.558 Vibration 5 0.605 1.946 3.367 Vibration 6 0.619 1.901 2.652 Vibration 7 0.641 1.830 2.069 Vibration 8 0.651 1.797 1.889 Vibration 9 0.668 1.748 1.670 Vibration 10 0.678 1.716 1.553 Vibration 11 0.705 1.637 1.315 Vibration 12 0.706 1.635 1.308 Vibration 13 0.747 1.521 1.055 Vibration 14 0.791 1.405 0.858 Vibration 15 0.821 1.332 0.758 Vibration 16 0.873 1.210 0.614 Vibration 17 0.886 1.181 0.584 Vibration 18 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.858174D-75 -75.066425 -172.846830 Total V=0 0.280486D+19 18.447911 42.477886 Vib (Bot) 0.522046D-89 -89.282291 -205.580072 Vib (Bot) 1 0.573457D+01 0.758501 1.746512 Vib (Bot) 2 0.309151D+01 0.490171 1.128660 Vib (Bot) 3 0.252133D+01 0.401630 0.924788 Vib (Bot) 4 0.216645D+01 0.335748 0.773089 Vib (Bot) 5 0.196063D+01 0.292396 0.673266 Vib (Bot) 6 0.133695D+01 0.126115 0.290390 Vib (Bot) 7 0.960129D+00 -0.017671 -0.040688 Vib (Bot) 8 0.861555D+00 -0.064717 -0.149016 Vib (Bot) 9 0.751191D+00 -0.124250 -0.286096 Vib (Bot) 10 0.695357D+00 -0.157792 -0.363330 Vib (Bot) 11 0.589549D+00 -0.229480 -0.528397 Vib (Bot) 12 0.586735D+00 -0.231558 -0.533182 Vib (Bot) 13 0.481982D+00 -0.316969 -0.729849 Vib (Bot) 14 0.405002D+00 -0.392543 -0.903864 Vib (Bot) 15 0.366549D+00 -0.435868 -1.003623 Vib (Bot) 16 0.312034D+00 -0.505798 -1.164642 Vib (Bot) 17 0.300611D+00 -0.521995 -1.201939 Vib (Bot) 18 0.236523D+00 -0.626127 -1.441711 Vib (V=0) 0.170626D+05 4.232045 9.744644 Vib (V=0) 1 0.625632D+01 0.796319 1.833593 Vib (V=0) 2 0.363168D+01 0.560108 1.289696 Vib (V=0) 3 0.307043D+01 0.487200 1.121818 Vib (V=0) 4 0.272340D+01 0.435111 1.001880 Vib (V=0) 5 0.252338D+01 0.401983 0.925600 Vib (V=0) 6 0.192739D+01 0.284969 0.656165 Vib (V=0) 7 0.158252D+01 0.199349 0.459018 Vib (V=0) 8 0.149613D+01 0.174970 0.402882 Vib (V=0) 9 0.140238D+01 0.146865 0.338170 Vib (V=0) 10 0.135646D+01 0.132407 0.304877 Vib (V=0) 11 0.127303D+01 0.104837 0.241396 Vib (V=0) 12 0.127088D+01 0.104105 0.239711 Vib (V=0) 13 0.119448D+01 0.077180 0.177713 Vib (V=0) 14 0.114345D+01 0.058217 0.134049 Vib (V=0) 15 0.111997D+01 0.049205 0.113299 Vib (V=0) 16 0.108938D+01 0.037178 0.085606 Vib (V=0) 17 0.108341D+01 0.034793 0.080113 Vib (V=0) 18 0.105312D+01 0.022478 0.051758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949833D+08 7.977647 18.369212 Rotational 0.173069D+07 6.238219 14.364031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007484 -0.000000000 -0.000003563 2 8 -0.000029891 0.000000000 -0.000018809 3 6 0.000060208 -0.000000000 0.000008928 4 6 -0.000028030 0.000000000 0.000008986 5 6 -0.000009581 0.000000000 0.000029658 6 6 -0.000004445 -0.000000000 -0.000075850 7 6 -0.000023937 0.000000000 0.000013872 8 6 0.000002208 0.000000000 0.000016990 9 1 0.000005904 -0.000000000 -0.000006864 10 1 0.000005220 -0.000000000 -0.000013833 11 6 -0.000014036 0.000000000 0.000025886 12 8 -0.000023269 0.000000000 -0.000016347 13 6 0.000075079 -0.000000000 0.000026655 14 6 -0.000008233 0.000000000 -0.000007009 15 1 0.000000098 -0.000000000 -0.000001614 16 1 -0.000000298 -0.000000818 -0.000000332 17 1 -0.000000298 0.000000818 -0.000000332 18 1 -0.000011262 0.000004480 0.000001878 19 1 -0.000011262 -0.000004480 0.000001878 20 8 0.000007236 0.000000000 0.000011680 21 1 -0.000007544 0.000000000 -0.000001988 22 1 -0.000000217 -0.000000000 -0.000004789 23 1 0.000001280 0.000000000 0.000002772 24 1 0.000003793 0.000000447 0.000001074 25 1 0.000003793 -0.000000447 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075850 RMS 0.000017416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050191 RMS 0.000011415 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 --- 0.00244 0.00278 0.00401 0.00434 0.01319 Eigenvalues --- 0.01564 0.01743 0.01768 0.01916 0.02040 Eigenvalues --- 0.02190 0.02373 0.02817 0.02856 0.03190 Eigenvalues --- 0.04346 0.04491 0.04665 0.06099 0.07053 Eigenvalues --- 0.08608 0.08685 0.09421 0.10960 0.11251 Eigenvalues --- 0.11692 0.11945 0.12408 0.12468 0.12919 Eigenvalues --- 0.13385 0.16511 0.17480 0.18314 0.18612 Eigenvalues --- 0.19383 0.19611 0.20153 0.22044 0.22518 Eigenvalues --- 0.23252 0.24137 0.26490 0.27865 0.30120 Eigenvalues --- 0.32451 0.32504 0.32678 0.32993 0.33052 Eigenvalues --- 0.33450 0.33498 0.34170 0.34324 0.34765 Eigenvalues --- 0.35496 0.35963 0.36090 0.36300 0.36994 Eigenvalues --- 0.37820 0.40752 0.41476 0.44122 0.44813 Eigenvalues --- 0.46092 0.49621 0.52970 0.82656 Angle between quadratic step and forces= 39.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017314 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.37D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68827 -0.00000 0.00000 -0.00000 -0.00000 2.68827 R2 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05526 R3 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R4 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R5 2.56693 0.00002 0.00000 0.00010 0.00010 2.56703 R6 2.64058 -0.00004 0.00000 -0.00010 -0.00010 2.64048 R7 2.64538 0.00000 0.00000 0.00001 0.00001 2.64540 R8 2.62383 -0.00001 0.00000 0.00000 0.00000 2.62383 R9 2.04216 0.00000 0.00000 0.00000 0.00000 2.04217 R10 2.63337 -0.00003 0.00000 -0.00010 -0.00010 2.63326 R11 2.04552 -0.00001 0.00000 -0.00001 -0.00001 2.04550 R12 2.64793 0.00001 0.00000 0.00005 0.00005 2.64798 R13 2.80308 0.00003 0.00000 0.00010 0.00010 2.80318 R14 2.60973 -0.00001 0.00000 -0.00004 -0.00004 2.60970 R15 2.04346 -0.00001 0.00000 -0.00004 -0.00004 2.04342 R16 2.04595 -0.00001 0.00000 -0.00002 -0.00002 2.04592 R17 2.55458 -0.00000 0.00000 -0.00003 -0.00003 2.55455 R18 2.28875 0.00000 0.00000 0.00002 0.00002 2.28877 R19 2.73183 0.00005 0.00000 0.00025 0.00025 2.73208 R20 2.85958 -0.00001 0.00000 -0.00004 -0.00004 2.85953 R21 2.06233 -0.00001 0.00000 -0.00005 -0.00005 2.06229 R22 2.06233 -0.00001 0.00000 -0.00005 -0.00005 2.06229 R23 2.06428 -0.00000 0.00000 0.00000 0.00000 2.06429 R24 2.06280 -0.00000 0.00000 -0.00001 -0.00001 2.06279 R25 2.06280 -0.00000 0.00000 -0.00001 -0.00001 2.06279 A1 1.84624 -0.00000 0.00000 -0.00002 -0.00002 1.84623 A2 1.94204 -0.00000 0.00000 -0.00001 -0.00001 1.94203 A3 1.94204 -0.00000 0.00000 -0.00001 -0.00001 1.94203 A4 1.90961 0.00000 0.00000 0.00002 0.00002 1.90963 A5 1.90961 0.00000 0.00000 0.00002 0.00002 1.90963 A6 1.91296 0.00000 0.00000 -0.00001 -0.00001 1.91295 A7 2.07122 -0.00004 0.00000 -0.00011 -0.00011 2.07111 A8 2.17277 -0.00003 0.00000 -0.00009 -0.00009 2.17268 A9 2.01980 0.00002 0.00000 0.00003 0.00003 2.01984 A10 2.09061 0.00001 0.00000 0.00006 0.00006 2.09067 A11 2.08523 -0.00000 0.00000 -0.00002 -0.00002 2.08522 A12 2.11353 -0.00000 0.00000 0.00003 0.00003 2.11355 A13 2.08443 0.00000 0.00000 -0.00001 -0.00001 2.08442 A14 2.11476 0.00000 0.00000 -0.00000 -0.00000 2.11475 A15 2.09863 -0.00001 0.00000 -0.00005 -0.00005 2.09858 A16 2.06980 0.00000 0.00000 0.00005 0.00005 2.06986 A17 2.07397 -0.00000 0.00000 0.00002 0.00002 2.07399 A18 2.06519 0.00001 0.00000 0.00007 0.00007 2.06526 A19 2.14403 -0.00001 0.00000 -0.00009 -0.00009 2.14393 A20 2.10446 -0.00000 0.00000 -0.00001 -0.00001 2.10445 A21 2.08692 -0.00000 0.00000 -0.00006 -0.00006 2.08686 A22 2.09181 0.00001 0.00000 0.00007 0.00007 2.09188 A23 2.09734 -0.00001 0.00000 -0.00005 -0.00005 2.09729 A24 2.06981 0.00000 0.00000 -0.00001 -0.00001 2.06981 A25 2.11603 0.00001 0.00000 0.00006 0.00006 2.11609 A26 1.96565 0.00004 0.00000 0.00014 0.00014 1.96579 A27 2.17220 -0.00001 0.00000 -0.00006 -0.00006 2.17214 A28 2.14534 -0.00004 0.00000 -0.00008 -0.00008 2.14526 A29 2.02399 -0.00001 0.00000 -0.00008 -0.00008 2.02390 A30 1.87970 -0.00001 0.00000 -0.00010 -0.00010 1.87960 A31 1.89583 0.00000 0.00000 -0.00008 -0.00008 1.89575 A32 1.89583 0.00000 0.00000 -0.00008 -0.00008 1.89575 A33 1.95574 0.00000 0.00000 0.00006 0.00006 1.95581 A34 1.95574 0.00000 0.00000 0.00006 0.00006 1.95581 A35 1.87955 0.00000 0.00000 0.00012 0.00012 1.87967 A36 1.91330 -0.00000 0.00000 -0.00002 -0.00002 1.91328 A37 1.93887 0.00000 0.00000 0.00000 0.00000 1.93887 A38 1.93887 0.00000 0.00000 0.00000 0.00000 1.93887 A39 1.88913 0.00000 0.00000 0.00000 0.00000 1.88914 A40 1.88913 0.00000 0.00000 0.00000 0.00000 1.88914 A41 1.89314 0.00000 0.00000 0.00001 0.00001 1.89315 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06938 0.00000 0.00000 0.00001 0.00001 -1.06937 D3 1.06938 -0.00000 0.00000 -0.00001 -0.00001 1.06937 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D34 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -1.01986 -0.00000 0.00000 -0.00003 -0.00003 -1.01989 D38 1.01986 0.00000 0.00000 0.00003 0.00003 1.01989 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -1.05452 -0.00000 0.00000 -0.00001 -0.00001 -1.05453 D41 1.05452 0.00000 0.00000 0.00001 0.00001 1.05453 D42 1.05760 0.00000 0.00000 0.00012 0.00012 1.05772 D43 -3.13852 0.00000 0.00000 0.00012 0.00012 -3.13840 D44 -1.02947 0.00000 0.00000 0.00013 0.00013 -1.02934 D45 -1.05760 -0.00000 0.00000 -0.00012 -0.00012 -1.05772 D46 1.02947 -0.00000 0.00000 -0.00013 -0.00013 1.02934 D47 3.13852 -0.00000 0.00000 -0.00012 -0.00012 3.13840 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-2.789648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4226 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3584 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3999 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R9 R(4,22) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,21) 1.0824 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4012 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4833 -DE/DX = 0.0 ! ! R14 R(7,8) 1.381 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0813 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3518 -DE/DX = 0.0 ! ! R18 R(11,20) 1.2112 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4456 -DE/DX = 0.0001 ! ! R20 R(13,14) 1.5132 -DE/DX = 0.0 ! ! R21 R(13,18) 1.0913 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0913 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0924 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0916 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,23) 105.782 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.2707 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.2707 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.4126 -DE/DX = 0.0 ! ! A5 A(23,1,25) 109.4126 -DE/DX = 0.0 ! ! A6 A(24,1,25) 109.6043 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.672 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4904 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.7263 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.7833 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.475 -DE/DX = 0.0 ! ! A12 A(3,4,22) 121.0962 -DE/DX = 0.0 ! ! A13 A(5,4,22) 119.4288 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.1666 -DE/DX = 0.0 ! ! A15 A(4,5,21) 120.2425 -DE/DX = 0.0 ! ! A16 A(6,5,21) 118.5909 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.8297 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.3266 -DE/DX = 0.0 ! ! A19 A(7,6,11) 122.8437 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5767 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.5715 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8518 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1687 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5915 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2398 -DE/DX = 0.0 ! ! A26 A(6,11,12) 112.6232 -DE/DX = 0.0 ! ! A27 A(6,11,20) 124.4579 -DE/DX = 0.0 ! ! A28 A(12,11,20) 122.9189 -DE/DX = 0.0 ! ! A29 A(11,12,13) 115.9659 -DE/DX = 0.0 ! ! A30 A(12,13,14) 107.6988 -DE/DX = 0.0 ! ! A31 A(12,13,18) 108.6229 -DE/DX = 0.0 ! ! A32 A(12,13,19) 108.6229 -DE/DX = 0.0 ! ! A33 A(14,13,18) 112.0558 -DE/DX = 0.0 ! ! A34 A(14,13,19) 112.0558 -DE/DX = 0.0 ! ! A35 A(18,13,19) 107.6902 -DE/DX = 0.0 ! ! A36 A(13,14,15) 109.6238 -DE/DX = 0.0 ! ! A37 A(13,14,16) 111.0892 -DE/DX = 0.0 ! ! A38 A(13,14,17) 111.0892 -DE/DX = 0.0 ! ! A39 A(15,14,16) 108.2393 -DE/DX = 0.0 ! ! A40 A(15,14,17) 108.2393 -DE/DX = 0.0 ! ! A41 A(16,14,17) 108.4688 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(24,1,2,3) -61.2712 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 61.2712 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,22) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,22) -180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,21) 180.0 -DE/DX = 0.0 ! ! D16 D(22,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(22,4,5,21) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(21,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(21,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,20) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,20) 180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(11,12,13,18) -58.4339 -DE/DX = 0.0 ! ! D38 D(11,12,13,19) 58.4339 -DE/DX = 0.0 ! ! D39 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D40 D(12,13,14,16) -60.4196 -DE/DX = 0.0 ! ! D41 D(12,13,14,17) 60.4196 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 60.596 -DE/DX = 0.0 ! ! D43 D(18,13,14,16) -179.8237 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -58.9844 -DE/DX = 0.0 ! ! D45 D(19,13,14,15) -60.596 -DE/DX = 0.0 ! ! D46 D(19,13,14,16) 58.9844 -DE/DX = 0.0 ! ! D47 D(19,13,14,17) 179.8237 -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 0.755435D+00 0.192012D+01 0.640484D+01 x -0.741963D+00 -0.188588D+01 -0.629062D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.142032D+00 -0.361009D+00 -0.120420D+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 0.136034D+03 0.201582D+02 0.224290D+02 aniso 0.101355D+03 0.150192D+02 0.167112D+02 xx 0.164121D+03 0.243202D+02 0.270599D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.819114D+02 0.121380D+02 0.135054D+02 zx 0.350179D+02 0.518912D+01 0.577368D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.162070D+03 0.240164D+02 0.267218D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.46098746 -0.00000000 -0.34049573 8 -3.07447514 -0.00000007 -0.97016322 6 -3.74429073 -0.00000009 -3.44816029 6 -2.03344696 -0.00000004 -5.45955155 6 -2.93692506 -0.00000007 -7.92292386 6 -5.52168572 -0.00000013 -8.42653708 6 -7.21860537 -0.00000017 -6.39380510 6 -6.34452672 -0.00000015 -3.93480064 1 -7.63740142 -0.00000018 -2.34912444 1 -9.22923544 -0.00000022 -6.75860030 6 -6.35530708 -0.00000015 -11.10278764 8 -8.89887773 -0.00000021 -11.33973276 6 -9.86200918 -0.00000024 -13.89615009 6 -12.71780828 -0.00000031 -13.74922828 1 -13.51006680 -0.00000033 -15.65542757 1 -13.41025325 -1.67378546 -12.76226339 1 -13.41025334 1.67378481 -12.76226339 1 -9.13682213 1.66517860 -14.87313465 1 -9.13682204 -1.66517904 -14.87313465 8 -4.93863939 -0.00000012 -12.90041051 1 -1.63261590 -0.00000003 -9.49865367 1 -0.01805669 0.00000001 -5.12997004 1 -0.38080467 -0.00000000 1.71320525 1 0.48473552 -1.68884409 -1.06485189 1 0.48473544 1.68884413 -1.06485189 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.755435D+00 0.192012D+01 0.640484D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.755435D+00 0.192012D+01 0.640484D+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 0.136034D+03 0.201582D+02 0.224290D+02 aniso 0.101355D+03 0.150192D+02 0.167112D+02 xx 0.149210D+03 0.221107D+02 0.246014D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.819114D+02 0.121380D+02 0.135054D+02 zx 0.321636D+02 0.476616D+01 0.530307D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.176981D+03 0.262259D+02 0.291803D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-311+G(2d,p)\C10H12O3\BESSELMAN\25- Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C10H12O3 ethyl 4-methoxycinnamate\\0,1\C,0.1311045847 ,-0.000000002,0.2734703894\O,0.1983461131,0.0000000193,1.6944518825\C, 1.4196191214,0.0000000135,2.2891235858\C,2.6352356772,-0.0000000121,1. 6000473963\C,3.8256599911,-0.0000000156,2.3147078275\C,3.8302441724,0. 000000006,3.7082173064\C,2.6049213323,0.0000000316,4.3879333341\C,1.41 38421455,0.0000000354,3.6889875424\H,0.4610715025,0.000000055,4.203183 8126\H,2.5944777956,0.0000000485,5.4692327827\C,5.1382600603,0.0000000 008,4.4077501402\O,5.0083442186,0.0000000233,5.7533200905\C,6.24119271 24,0.0000000199,6.5082420276\C,5.8807014939,0.0000000472,7.9778978279\ H,6.7926061225,0.0000000454,8.57931855\H,5.2988432912,0.8857290069,8.2 395938521\H,5.2988432695,-0.8857288901,8.2395938797\H,6.8211213198,-0. 8811746764,6.2285356616\H,6.8211213415,0.8811746934,6.2285356342\O,6.2 135043476,-0.0000000211,3.850300753\H,4.774398735,-0.0000000354,1.7935 790222\H,2.6644547836,-0.0000000293,0.5197773721\H,-0.9283086544,0.000 0000072,0.0274687149\H,0.601673723,0.8936978023,-0.1459919158\H,0.6016 73701,-0.8936978308,-0.145991888\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-614.1619897\RMSD=4.949e-09\RMSF=1.742e-05\ZeroPoint=0.2033063\Ther mal=0.216056\ETot=-613.9459336\HTot=-613.9449895\GTot=-613.9987903\Dip 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entry for this job was punched. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 3 hours 38 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 18 minutes 11.6 seconds. File lengths (MBytes): RWF= 340 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 14:20:51 2021.