Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556255/Gau-3128.inp" -scrdir="/scratch/webmo-13362/556255/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3129. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------------- C9H10O2 ethyl benzoate ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 10 A16 11 D15 0 O 7 B18 8 A17 9 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.275 B19 1.09 B20 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 109.47122 A19 109.47122 D1 120. D2 -120. D3 -180. D4 -180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 -180. D12 180. D13 180. D14 -180. D15 180. D16 0. D17 60. D18 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,20) 1.09 estimate D2E/DX2 ! ! R4 R(1,21) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,19) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.4245 estimate D2E/DX2 ! ! R12 R(8,13) 1.4245 estimate D2E/DX2 ! ! R13 R(9,10) 1.4245 estimate D2E/DX2 ! ! R14 R(9,18) 1.09 estimate D2E/DX2 ! ! R15 R(10,11) 1.4245 estimate D2E/DX2 ! ! R16 R(10,17) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.4245 estimate D2E/DX2 ! ! R18 R(11,16) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.4245 estimate D2E/DX2 ! ! R20 R(12,15) 1.09 estimate D2E/DX2 ! ! R21 R(13,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,20) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,19) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,19) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,13) 120.0 estimate D2E/DX2 ! ! A19 A(9,8,13) 120.0 estimate D2E/DX2 ! ! A20 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,9,18) 120.0 estimate D2E/DX2 ! ! A22 A(10,9,18) 120.0 estimate D2E/DX2 ! ! A23 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A24 A(9,10,17) 120.0 estimate D2E/DX2 ! ! A25 A(11,10,17) 120.0 estimate D2E/DX2 ! ! A26 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A27 A(10,11,16) 120.0 estimate D2E/DX2 ! ! A28 A(12,11,16) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A30 A(11,12,15) 120.0 estimate D2E/DX2 ! ! A31 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A32 A(8,13,12) 120.0 estimate D2E/DX2 ! ! A33 A(8,13,14) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(20,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(20,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(21,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(20,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(21,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,19) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,13) 0.0 estimate D2E/DX2 ! ! D17 D(19,7,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(19,7,8,13) 180.0 estimate D2E/DX2 ! ! D19 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D20 D(7,8,9,18) 0.0 estimate D2E/DX2 ! ! D21 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(13,8,9,18) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,13,12) 180.0 estimate D2E/DX2 ! ! D24 D(7,8,13,14) 0.0 estimate D2E/DX2 ! ! D25 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D26 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D28 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D29 D(18,9,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D31 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D33 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D34 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D35 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D37 D(16,11,12,13) -180.0 estimate D2E/DX2 ! ! D38 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D39 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D40 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D41 D(15,12,13,8) 180.0 estimate D2E/DX2 ! ! D42 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 107 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.688308 0.000000 -1.974745 8 6 0 -3.140234 0.000000 -2.488078 9 6 0 -3.400532 0.000000 -3.888594 10 6 0 -4.743563 0.000000 -4.363428 11 6 0 -5.826297 0.000000 -3.437745 12 6 0 -5.565999 0.000000 -2.037229 13 6 0 -4.222967 0.000000 -1.562395 14 1 0 -4.023792 0.000000 -0.490748 15 1 0 -6.394485 0.000000 -1.328914 16 1 0 -6.853958 0.000000 -3.801078 17 1 0 -4.942738 -0.000000 -5.435076 18 1 0 -2.572045 0.000000 -4.596909 19 8 0 -0.719206 -0.000000 -2.803278 20 1 0 0.513831 -0.889981 -0.363333 21 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.165731 6.405720 7.290770 6.532345 6.532345 10 C 6.445222 7.573100 8.519350 7.612818 7.612818 11 C 6.764896 7.663137 8.689296 7.585610 7.585610 12 C 5.927111 6.616412 7.681431 6.468732 6.468732 13 C 4.502725 5.240068 6.291294 5.153740 5.153740 14 H 4.053608 4.507198 5.590063 4.340912 4.340912 15 H 6.531114 7.008574 8.095412 6.769164 6.769164 16 H 7.837407 8.689296 9.729350 8.574940 8.574940 17 H 7.346476 8.548821 9.460334 8.617397 8.617397 18 H 5.267541 6.654101 7.430413 6.876151 6.876151 19 O 2.894067 4.402422 5.020332 4.794417 4.794417 20 H 1.090000 2.163046 2.488748 3.059760 2.488748 21 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.927853 2.567982 1.424500 0.000000 10 C 5.100063 3.878194 2.467306 1.424500 0.000000 11 C 5.300643 4.389000 2.849000 2.467306 1.424500 12 C 4.427233 3.878194 2.467306 2.849000 2.467306 13 C 3.002962 2.567982 1.424500 2.467306 2.849000 14 H 2.609595 2.767081 2.184034 3.454536 3.939000 15 H 5.048783 4.750285 3.454536 3.939000 3.454536 16 H 6.363014 5.479000 3.939000 3.454536 2.184034 17 H 6.066750 4.750285 3.454536 2.184034 1.090000 18 H 4.257374 2.767081 2.184034 1.090000 2.184034 19 O 2.405852 1.275000 2.441460 2.892649 4.316192 20 H 2.127933 2.870214 4.319583 5.342449 6.665809 21 H 2.127933 2.870214 4.319583 5.342449 6.665809 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 H 3.454536 2.184034 1.090000 0.000000 15 H 2.184034 1.090000 2.184034 2.514500 0.000000 16 H 1.090000 2.184034 3.454536 4.355242 2.514500 17 H 2.184034 3.454536 3.939000 5.029000 4.355242 18 H 3.454536 3.939000 3.454536 4.355242 5.029000 19 O 5.146350 4.906957 3.717006 4.033371 5.863663 20 H 7.102203 6.368541 4.966596 4.625832 7.032016 21 H 7.102203 6.368541 4.966596 4.625832 7.032016 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 O 6.215367 4.976402 2.578783 0.000000 20 H 8.178904 7.502585 5.313930 2.875026 0.000000 21 H 8.178904 7.502585 5.313930 2.875026 1.779963 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840165 3.112487 -0.000000 2 6 0 2.292091 3.625821 -0.000000 3 1 0 2.292091 4.715821 -0.000000 4 1 0 2.805922 3.262487 0.889981 5 1 0 2.805922 3.262487 -0.889981 6 8 0 0.840165 1.612487 -0.000000 7 6 0 -0.458873 0.862487 0.000000 8 6 0 -0.458873 -0.677513 0.000000 9 6 0 -1.692526 -1.389763 0.000000 10 6 0 -1.692526 -2.814262 0.000000 11 6 0 -0.458873 -3.526512 0.000000 12 6 0 0.774780 -2.814262 -0.000000 13 6 0 0.774780 -1.389763 -0.000000 14 1 0 1.718748 -0.844763 -0.000000 15 1 0 1.718748 -3.359262 -0.000000 16 1 0 -0.458873 -4.616512 0.000000 17 1 0 -2.636494 -3.359262 0.000000 18 1 0 -2.636494 -0.844763 0.000000 19 8 0 -1.563055 1.499988 0.000000 20 1 0 0.326334 3.475821 -0.889981 21 1 0 0.326334 3.475821 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6926129 0.5387746 0.4515052 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 550.1848205116 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 5.68D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.414054722 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0116 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17767 -19.13996 -10.33063 -10.24309 -10.22653 Alpha occ. eigenvalues -- -10.21246 -10.21156 -10.21098 -10.20922 -10.20862 Alpha occ. eigenvalues -- -10.18604 -1.03610 -0.97483 -0.85260 -0.76775 Alpha occ. eigenvalues -- -0.75192 -0.74812 -0.64735 -0.61494 -0.60819 Alpha occ. eigenvalues -- -0.55811 -0.51990 -0.48818 -0.47263 -0.45664 Alpha occ. eigenvalues -- -0.44526 -0.43626 -0.42807 -0.40454 -0.39935 Alpha occ. eigenvalues -- -0.39202 -0.37138 -0.36265 -0.35679 -0.35093 Alpha occ. eigenvalues -- -0.33317 -0.28373 -0.26457 -0.25926 -0.25688 Alpha virt. eigenvalues -- -0.05682 -0.01620 0.03658 0.06798 0.09956 Alpha virt. eigenvalues -- 0.10435 0.13833 0.14810 0.15204 0.15392 Alpha virt. eigenvalues -- 0.15873 0.16942 0.17464 0.17852 0.18939 Alpha virt. eigenvalues -- 0.19241 0.22852 0.25114 0.27314 0.28485 Alpha virt. eigenvalues -- 0.28824 0.34030 0.36006 0.45846 0.50020 Alpha virt. eigenvalues -- 0.50923 0.51368 0.53819 0.54403 0.54403 Alpha virt. eigenvalues -- 0.54895 0.54919 0.56210 0.57641 0.58263 Alpha virt. eigenvalues -- 0.59135 0.59711 0.60566 0.62517 0.62913 Alpha virt. eigenvalues -- 0.63155 0.64988 0.66426 0.71817 0.75851 Alpha virt. eigenvalues -- 0.76537 0.79623 0.81301 0.82124 0.83110 Alpha virt. eigenvalues -- 0.85213 0.86098 0.86572 0.89077 0.90040 Alpha virt. eigenvalues -- 0.90786 0.90854 0.91856 0.94634 0.96445 Alpha virt. eigenvalues -- 0.97921 0.98321 0.99854 1.05148 1.07900 Alpha virt. eigenvalues -- 1.09323 1.10100 1.13025 1.16285 1.22421 Alpha virt. eigenvalues -- 1.23032 1.24378 1.30935 1.31626 1.34211 Alpha virt. eigenvalues -- 1.39056 1.40820 1.42505 1.42507 1.44244 Alpha virt. eigenvalues -- 1.45735 1.47514 1.49628 1.51336 1.53878 Alpha virt. eigenvalues -- 1.61775 1.65958 1.73679 1.75288 1.75718 Alpha virt. eigenvalues -- 1.77495 1.79101 1.85466 1.85563 1.89693 Alpha virt. eigenvalues -- 1.90798 1.92721 1.93843 1.95108 1.97459 Alpha virt. eigenvalues -- 1.99293 2.00653 2.04054 2.07827 2.09265 Alpha virt. eigenvalues -- 2.10744 2.11374 2.13515 2.15367 2.20253 Alpha virt. eigenvalues -- 2.25501 2.26618 2.27680 2.29494 2.31976 Alpha virt. eigenvalues -- 2.34032 2.38414 2.41523 2.51180 2.53707 Alpha virt. eigenvalues -- 2.55884 2.57482 2.60381 2.61361 2.67105 Alpha virt. eigenvalues -- 2.68538 2.69733 2.72868 2.81860 2.87456 Alpha virt. eigenvalues -- 2.92623 2.97985 3.09607 3.32412 3.91456 Alpha virt. eigenvalues -- 4.02632 4.06658 4.09178 4.14070 4.20403 Alpha virt. eigenvalues -- 4.27158 4.31978 4.40074 4.43082 4.66419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803015 0.371149 -0.028994 -0.030653 -0.030653 0.191048 2 C 0.371149 5.092075 0.366972 0.373074 0.373074 -0.033738 3 H -0.028994 0.366972 0.557257 -0.026892 -0.026892 0.002303 4 H -0.030653 0.373074 -0.026892 0.549903 -0.029487 0.001536 5 H -0.030653 0.373074 -0.026892 -0.029487 0.549903 0.001536 6 O 0.191048 -0.033738 0.002303 0.001536 0.001536 8.334837 7 C -0.007780 0.002657 -0.000035 -0.000011 -0.000011 0.212262 8 C 0.003399 -0.000016 0.000001 -0.000008 -0.000008 -0.054403 9 C -0.000040 0.000000 -0.000000 -0.000000 -0.000000 0.002675 10 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000009 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 12 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000207 13 C -0.000336 -0.000016 0.000000 -0.000001 -0.000001 0.001251 14 H -0.000333 0.000017 0.000000 0.000026 0.000026 0.009458 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000007 -0.000000 -0.000000 0.000000 0.000000 0.000126 19 O 0.004342 0.000314 0.000009 -0.000002 -0.000002 -0.068099 20 H 0.371072 -0.042136 -0.000042 0.005357 -0.005957 -0.031454 21 H 0.371072 -0.042136 -0.000042 -0.005957 0.005357 -0.031454 7 8 9 10 11 12 1 C -0.007780 0.003399 -0.000040 0.000000 0.000000 -0.000002 2 C 0.002657 -0.000016 0.000000 -0.000000 0.000000 0.000000 3 H -0.000035 0.000001 -0.000000 0.000000 0.000000 0.000000 4 H -0.000011 -0.000008 -0.000000 0.000000 0.000000 0.000000 5 H -0.000011 -0.000008 -0.000000 0.000000 0.000000 0.000000 6 O 0.212262 -0.054403 0.002675 -0.000009 -0.000002 0.000207 7 C 4.489083 0.336036 -0.030996 0.004367 0.000266 0.003495 8 C 0.336036 4.865867 0.510359 -0.025026 -0.030446 -0.018897 9 C -0.030996 0.510359 4.995461 0.493895 -0.031866 -0.034296 10 C 0.004367 -0.025026 0.493895 4.912934 0.527918 -0.028447 11 C 0.000266 -0.030446 -0.031866 0.527918 4.868920 0.533464 12 C 0.003495 -0.018897 -0.034296 -0.028447 0.533464 4.904267 13 C -0.038115 0.485069 -0.075034 -0.034058 -0.033562 0.495833 14 H -0.007942 -0.037095 0.004321 0.000253 0.003976 -0.040591 15 H -0.000106 0.003082 0.000557 0.004048 -0.041012 0.359468 16 H 0.000005 0.000445 0.004041 -0.040714 0.359765 -0.040469 17 H -0.000108 0.003151 -0.037650 0.361221 -0.040795 0.003967 18 H -0.006909 -0.035720 0.353134 -0.039591 0.003832 0.000196 19 O 0.466901 -0.065906 0.000463 0.000670 -0.000005 -0.000059 20 H -0.002909 -0.000019 -0.000004 -0.000000 -0.000000 0.000000 21 H -0.002909 -0.000019 -0.000004 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000336 -0.000333 -0.000000 -0.000000 -0.000000 -0.000007 2 C -0.000016 0.000017 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 H -0.000001 0.000026 -0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000026 -0.000000 0.000000 0.000000 0.000000 6 O 0.001251 0.009458 -0.000001 -0.000000 0.000000 0.000126 7 C -0.038115 -0.007942 -0.000106 0.000005 -0.000108 -0.006909 8 C 0.485069 -0.037095 0.003082 0.000445 0.003151 -0.035720 9 C -0.075034 0.004321 0.000557 0.004041 -0.037650 0.353134 10 C -0.034058 0.000253 0.004048 -0.040714 0.361221 -0.039591 11 C -0.033562 0.003976 -0.041012 0.359765 -0.040795 0.003832 12 C 0.495833 -0.040591 0.359468 -0.040469 0.003967 0.000196 13 C 5.026925 0.357583 -0.036928 0.004086 0.000602 0.004974 14 H 0.357583 0.549369 -0.004301 -0.000132 0.000011 -0.000130 15 H -0.036928 -0.004301 0.577658 -0.004535 -0.000148 0.000012 16 H 0.004086 -0.000132 -0.004535 0.579456 -0.004494 -0.000130 17 H 0.000602 0.000011 -0.000148 -0.004494 0.573475 -0.004177 18 H 0.004974 -0.000130 0.000012 -0.000130 -0.004177 0.541492 19 O 0.003605 0.000121 0.000000 -0.000000 0.000000 0.012111 20 H 0.000022 0.000019 -0.000000 0.000000 0.000000 -0.000001 21 H 0.000022 0.000019 -0.000000 0.000000 0.000000 -0.000001 19 20 21 1 C 0.004342 0.371072 0.371072 2 C 0.000314 -0.042136 -0.042136 3 H 0.000009 -0.000042 -0.000042 4 H -0.000002 0.005357 -0.005957 5 H -0.000002 -0.005957 0.005357 6 O -0.068099 -0.031454 -0.031454 7 C 0.466901 -0.002909 -0.002909 8 C -0.065906 -0.000019 -0.000019 9 C 0.000463 -0.000004 -0.000004 10 C 0.000670 -0.000000 -0.000000 11 C -0.000005 -0.000000 -0.000000 12 C -0.000059 0.000000 0.000000 13 C 0.003605 0.000022 0.000022 14 H 0.000121 0.000019 0.000019 15 H 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.012111 -0.000001 -0.000001 19 O 8.118661 0.004054 0.004054 20 H 0.004054 0.586642 -0.043868 21 H 0.004054 -0.043868 0.586642 Mulliken charges: 1 1 C -0.016300 2 C -0.461290 3 H 0.156354 4 H 0.163115 5 H 0.163115 6 O -0.538081 7 C 0.582758 8 C 0.060153 9 C -0.155014 10 C -0.137460 11 C -0.120455 12 C -0.138137 13 C -0.161921 14 H 0.165327 15 H 0.142207 16 H 0.142677 17 H 0.144945 18 H 0.170788 19 O -0.481230 20 H 0.159224 21 H 0.159224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302148 2 C 0.021295 6 O -0.538081 7 C 0.582758 8 C 0.060153 9 C 0.015774 10 C 0.007485 11 C 0.022222 12 C 0.004070 13 C 0.003406 19 O -0.481230 Electronic spatial extent (au): = 2417.0370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6115 Y= -1.2097 Z= -0.0000 Tot= 2.0150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4141 YY= -50.4377 ZZ= -66.1217 XY= 6.5219 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7563 YY= 9.2201 ZZ= -6.4639 XY= 6.5219 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6346 YYY= 13.7155 ZZZ= -0.0000 XYY= 12.4927 XXY= -10.3180 XXZ= 0.0000 XZZ= 1.6185 YZZ= 15.0645 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.1920 YYYY= -2109.3053 ZZZZ= -77.5195 XXXY= -284.5535 XXXZ= 0.0000 YYYX= -244.2832 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -494.7906 XXZZ= -141.5180 YYZZ= -432.0022 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -107.1976 N-N= 5.501848205116D+02 E-N=-2.262063312713D+03 KE= 4.936652015447D+02 Symmetry A' KE= 4.749908272136D+02 Symmetry A" KE= 1.867437433118D+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 -0.016115814 0.000000000 -0.006736195 2 6 -0.013083955 -0.000000000 -0.018525345 3 1 0.002957279 -0.000000000 0.000083173 4 1 -0.000860347 0.001406314 0.003916855 5 1 -0.000860347 -0.001406314 0.003916855 6 8 -0.013515191 -0.000000000 -0.048296552 7 6 0.078600163 -0.000000000 -0.018840680 8 6 0.002645308 0.000000000 0.025157885 9 6 -0.014479000 0.000000000 0.006043992 10 6 0.006566036 0.000000000 0.024792841 11 6 0.020876861 -0.000000000 0.008264493 12 6 0.018182659 -0.000000000 -0.014300880 13 6 -0.010837087 -0.000000000 -0.017932443 14 1 0.000843298 -0.000000000 -0.004097154 15 1 0.002505976 -0.000000000 -0.001643466 16 1 0.002505688 -0.000000000 0.000921417 17 1 0.001458272 0.000000000 0.002975634 18 1 -0.001494213 0.000000000 0.004578865 19 8 -0.064610715 0.000000000 0.061421725 20 1 -0.000642435 -0.000999687 -0.005850511 21 1 -0.000642435 0.000999687 -0.005850511 ------------------------------------------------------------------- Cartesian Forces: Max 0.078600163 RMS 0.018266515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089022973 RMS 0.016177726 Search for a local minimum. Step number 1 out of a maximum of 107 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 --- 0.01295 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05007 Eigenvalues --- 0.05720 0.05720 0.05774 0.10955 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22065 0.23483 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 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 --- 0.38396 0.38584 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-5.69843629D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.12063555 RMS(Int)= 0.00109469 Iteration 2 RMS(Cart)= 0.00168682 RMS(Int)= 0.00015148 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00015146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015146 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01061 0.00000 -0.02469 -0.02469 2.88549 R2 2.83459 -0.03726 0.00000 -0.07792 -0.07792 2.75667 R3 2.05980 0.00246 0.00000 0.00484 0.00484 2.06464 R4 2.05980 0.00246 0.00000 0.00484 0.00484 2.06464 R5 2.05980 0.00282 0.00000 0.00554 0.00554 2.06534 R6 2.05980 0.00286 0.00000 0.00562 0.00562 2.06542 R7 2.05980 0.00286 0.00000 0.00562 0.00562 2.06542 R8 2.83459 -0.08385 0.00000 -0.17537 -0.17537 2.65922 R9 2.91018 -0.03872 0.00000 -0.09010 -0.09010 2.82008 R10 2.40940 -0.08902 0.00000 -0.08824 -0.08824 2.32116 R11 2.69191 -0.02504 0.00000 -0.04192 -0.04192 2.65000 R12 2.69191 -0.02163 0.00000 -0.03612 -0.03612 2.65579 R13 2.69191 -0.02855 0.00000 -0.04795 -0.04795 2.64397 R14 2.05980 -0.00411 0.00000 -0.00808 -0.00808 2.05172 R15 2.69191 -0.02298 0.00000 -0.03868 -0.03868 2.65323 R16 2.05980 -0.00319 0.00000 -0.00627 -0.00627 2.05353 R17 2.69191 -0.02455 0.00000 -0.04125 -0.04125 2.65067 R18 2.05980 -0.00267 0.00000 -0.00525 -0.00525 2.05455 R19 2.69191 -0.02757 0.00000 -0.04615 -0.04616 2.64576 R20 2.05980 -0.00297 0.00000 -0.00584 -0.00584 2.05396 R21 2.05980 -0.00387 0.00000 -0.00762 -0.00762 2.05219 A1 1.91063 -0.01394 0.00000 -0.04134 -0.04106 1.86957 A2 1.91063 0.00789 0.00000 0.03081 0.03038 1.94101 A3 1.91063 0.00789 0.00000 0.03081 0.03038 1.94101 A4 1.91063 0.00109 0.00000 -0.00580 -0.00543 1.90521 A5 1.91063 0.00109 0.00000 -0.00580 -0.00543 1.90521 A6 1.91063 -0.00401 0.00000 -0.00868 -0.00949 1.90114 A7 1.91063 -0.00298 0.00000 -0.01217 -0.01211 1.89852 A8 1.91063 0.00426 0.00000 0.01625 0.01618 1.92681 A9 1.91063 0.00426 0.00000 0.01625 0.01618 1.92681 A10 1.91063 -0.00111 0.00000 -0.00531 -0.00525 1.90538 A11 1.91063 -0.00111 0.00000 -0.00531 -0.00525 1.90538 A12 1.91063 -0.00332 0.00000 -0.00971 -0.00991 1.90072 A13 2.09440 -0.03604 0.00000 -0.09350 -0.09350 2.00089 A14 2.09440 -0.03249 0.00000 -0.08428 -0.08428 2.01012 A15 2.09440 0.01058 0.00000 0.02745 0.02745 2.12185 A16 2.09440 0.02191 0.00000 0.05683 0.05683 2.15122 A17 2.09440 -0.00831 0.00000 -0.02181 -0.02181 2.07258 A18 2.09440 0.00476 0.00000 0.01208 0.01208 2.10648 A19 2.09440 0.00355 0.00000 0.00973 0.00973 2.10413 A20 2.09440 -0.00316 0.00000 -0.00892 -0.00892 2.08548 A21 2.09440 -0.00100 0.00000 -0.00502 -0.00503 2.08937 A22 2.09440 0.00416 0.00000 0.01395 0.01394 2.10834 A23 2.09440 0.00123 0.00000 0.00328 0.00328 2.09768 A24 2.09440 -0.00153 0.00000 -0.00500 -0.00501 2.08939 A25 2.09440 0.00030 0.00000 0.00172 0.00172 2.09612 A26 2.09440 0.00113 0.00000 0.00302 0.00302 2.09741 A27 2.09440 -0.00053 0.00000 -0.00138 -0.00138 2.09301 A28 2.09440 -0.00060 0.00000 -0.00163 -0.00164 2.09276 A29 2.09440 -0.00088 0.00000 -0.00233 -0.00233 2.09206 A30 2.09440 0.00083 0.00000 0.00260 0.00260 2.09699 A31 2.09440 0.00005 0.00000 -0.00027 -0.00027 2.09413 A32 2.09440 -0.00187 0.00000 -0.00478 -0.00478 2.08961 A33 2.09440 -0.00069 0.00000 -0.00357 -0.00357 2.09082 A34 2.09440 0.00256 0.00000 0.00835 0.00835 2.10275 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00057 0.00000 -0.00401 -0.00408 -1.05128 D3 1.04720 0.00057 0.00000 0.00401 0.00408 1.05128 D4 1.04720 0.00237 0.00000 0.01355 0.01389 1.06109 D5 3.14159 0.00180 0.00000 0.00954 0.00981 -3.13178 D6 -1.04720 0.00295 0.00000 0.01756 0.01797 -1.02923 D7 -1.04720 -0.00237 0.00000 -0.01355 -0.01389 -1.06109 D8 1.04720 -0.00295 0.00000 -0.01756 -0.01797 1.02923 D9 3.14159 -0.00180 0.00000 -0.00954 -0.00981 3.13178 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00179 0.00000 0.00887 0.00904 -1.03816 D12 1.04720 -0.00179 0.00000 -0.00887 -0.00904 1.03816 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089023 0.000450 NO RMS Force 0.016178 0.000300 NO Maximum Displacement 0.260818 0.001800 NO RMS Displacement 0.119900 0.001200 NO Predicted change in Energy=-2.991842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115215 -0.000000 -0.108835 2 6 0 -0.137699 0.000000 1.417935 3 1 0 0.891768 -0.000000 1.784937 4 1 0 -0.651850 0.889271 1.791350 5 1 0 -0.651850 -0.889271 1.791350 6 8 0 -1.502881 0.000000 -0.558703 7 6 0 -1.666587 -0.000000 -1.956344 8 6 0 -3.081868 -0.000000 -2.429631 9 6 0 -3.331636 -0.000000 -3.809527 10 6 0 -4.652703 -0.000000 -4.270327 11 6 0 -5.719021 0.000000 -3.356945 12 6 0 -5.465581 0.000000 -1.977360 13 6 0 -4.145460 0.000000 -1.511003 14 1 0 -3.937838 0.000000 -0.445065 15 1 0 -6.291350 0.000000 -1.270625 16 1 0 -6.743904 0.000000 -3.719809 17 1 0 -4.850434 -0.000000 -5.338866 18 1 0 -2.499580 -0.000000 -4.507007 19 8 0 -0.702025 -0.000000 -2.716842 20 1 0 0.387520 -0.889071 -0.496783 21 1 0 0.387520 0.889071 -0.496783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526936 0.000000 3 H 2.144852 1.092929 0.000000 4 H 2.165521 1.092974 1.781461 0.000000 5 H 2.165521 1.092974 1.781461 1.778543 0.000000 6 O 1.458766 2.402253 3.350671 2.652886 2.652886 7 C 2.412477 3.704492 4.532369 3.983178 3.983178 8 C 3.766580 4.844781 5.792441 4.951007 4.951007 9 C 4.903110 6.125977 7.009649 6.272310 6.272310 10 C 6.156851 7.262341 8.210200 7.317209 7.317209 11 C 6.477103 7.345110 8.375052 7.278184 7.278184 12 C 5.667256 6.317781 7.387203 6.177862 6.177862 13 C 4.267194 4.963952 6.019708 4.888931 4.888931 14 H 3.837381 4.232236 5.319587 4.073091 4.073091 15 H 6.284456 6.715339 7.806001 6.478461 6.478461 16 H 7.548420 8.368892 9.413061 8.262977 8.262977 17 H 7.055177 8.237975 9.149943 8.322192 8.322192 18 H 5.002911 6.378356 7.147714 6.623761 6.623761 19 O 2.673209 4.173110 4.775583 4.595336 4.595336 20 H 1.092563 2.175419 2.500192 3.078691 2.513134 21 H 1.092563 2.175419 2.500192 2.513134 3.078691 6 7 8 9 10 6 O 0.000000 7 C 1.407196 0.000000 8 C 2.448177 1.492321 0.000000 9 C 3.729906 2.491320 1.402318 0.000000 10 C 4.868011 3.777751 2.419852 1.399126 0.000000 11 C 5.060237 4.287646 2.795441 2.429905 1.404031 12 C 4.208988 3.799052 2.426239 2.812571 2.432790 13 C 2.808932 2.518559 1.405384 2.438344 2.805560 14 H 2.437607 2.728103 2.161293 3.418638 3.891486 15 H 4.841102 4.675322 3.412341 3.899478 3.418095 16 H 6.120532 5.374845 3.882662 3.413447 2.162450 17 H 5.835758 4.645249 3.404625 2.155371 1.086680 18 H 4.072164 2.683237 2.157441 1.085724 2.166092 19 O 2.301941 1.228307 2.397112 2.847599 4.245136 20 H 2.089951 2.672100 4.069767 5.059332 6.358768 21 H 2.089951 2.672100 4.069767 5.059332 6.358768 11 12 13 14 15 11 C 0.000000 12 C 1.402672 0.000000 13 C 2.425613 1.400075 0.000000 14 H 3.413453 2.163776 1.085970 0.000000 15 H 2.163398 1.086908 2.159311 2.494107 0.000000 16 H 1.087223 2.161073 3.410387 4.312535 2.490644 17 H 2.163898 3.417328 3.892239 4.978165 4.315880 18 H 3.418690 3.898240 3.418327 4.309056 4.985146 19 O 5.057667 4.820612 3.648464 3.953664 5.773396 20 H 6.801531 6.102569 4.729375 4.416089 6.782078 21 H 6.801531 6.102569 4.729375 4.416089 6.782078 16 17 18 19 20 16 H 0.000000 17 H 2.491300 0.000000 18 H 4.316708 2.493692 0.000000 19 O 6.124561 4.907577 2.536908 0.000000 20 H 7.876265 7.188350 5.020726 2.627968 0.000000 21 H 7.876265 7.188350 5.020726 2.627968 1.778141 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.070992 2.855491 0.000000 2 6 0 -0.167276 4.086275 0.000000 3 1 0 -0.793128 4.982268 0.000000 4 1 0 0.468140 4.092322 0.889271 5 1 0 0.468140 4.092322 -0.889271 6 8 0 -0.201380 1.684264 0.000000 7 6 0 -0.878528 0.450704 0.000000 8 6 0 0.000000 -0.755617 -0.000000 9 6 0 -0.596744 -2.024629 -0.000000 10 6 0 0.212271 -3.166141 -0.000000 11 6 0 1.610661 -3.040406 -0.000000 12 6 0 2.204233 -1.769517 -0.000000 13 6 0 1.399210 -0.624027 -0.000000 14 1 0 1.848221 0.364771 0.000000 15 1 0 3.286814 -1.672634 -0.000000 16 1 0 2.235177 -3.930369 -0.000000 17 1 0 -0.246305 -4.151321 -0.000000 18 1 0 -1.679080 -2.110327 -0.000000 19 8 0 -2.105359 0.390510 -0.000000 20 1 0 -1.705536 2.830984 -0.889071 21 1 0 -1.705536 2.830984 0.889071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7785395 0.5881655 0.4884029 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 566.7433379445 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.89D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/556255/Gau-3129.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.953734 -0.000000 -0.000000 -0.300653 Ang= -34.99 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.444473789 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0100 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 -0.009405863 0.000000000 0.004853180 2 6 -0.001513215 -0.000000000 -0.008763459 3 1 0.000845112 0.000000000 0.002247730 4 1 0.000036444 0.000486973 0.001520653 5 1 0.000036444 -0.000486973 0.001520653 6 8 -0.002757904 -0.000000000 -0.031494670 7 6 0.026457614 -0.000000000 0.008537217 8 6 0.002346695 0.000000000 0.013078741 9 6 -0.006280322 0.000000000 -0.000625921 10 6 0.000979034 0.000000000 0.005225081 11 6 0.004839366 -0.000000000 0.001336581 12 6 0.004513876 -0.000000000 -0.003476191 13 6 -0.005464673 0.000000000 -0.004352457 14 1 0.000485655 -0.000000000 -0.001546912 15 1 0.000312750 -0.000000000 -0.000266149 16 1 0.000360913 -0.000000000 0.000017243 17 1 -0.000127153 0.000000000 0.000287561 18 1 0.000371487 0.000000000 0.001786184 19 8 -0.016996143 0.000000000 0.014827315 20 1 0.000479942 0.000168951 -0.002356191 21 1 0.000479942 -0.000168951 -0.002356191 ------------------------------------------------------------------- Cartesian Forces: Max 0.031494670 RMS 0.006728534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035966168 RMS 0.005005962 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.04D-02 DEPred=-2.99D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0665D-01 Trust test= 1.02D+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 --- 0.01299 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05199 Eigenvalues --- 0.05561 0.05591 0.05732 0.10896 0.13429 Eigenvalues --- 0.15929 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.21989 0.22000 Eigenvalues --- 0.22110 0.23278 0.24094 0.25000 0.25000 Eigenvalues --- 0.26146 0.28454 0.29153 0.30332 0.32990 Eigenvalues --- 0.34804 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34866 Eigenvalues --- 0.38332 0.38493 0.41778 0.41790 0.41790 Eigenvalues --- 0.44177 0.74718 RFO step: Lambda=-2.38596433D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.31517. Iteration 1 RMS(Cart)= 0.04397093 RMS(Int)= 0.00035593 Iteration 2 RMS(Cart)= 0.00060011 RMS(Int)= 0.00004298 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004298 ClnCor: largest displacement from symmetrization is 3.41D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88549 -0.00347 -0.00778 -0.00282 -0.01060 2.87489 R2 2.75667 -0.00963 -0.02456 0.00056 -0.02400 2.73267 R3 2.06464 0.00092 0.00153 0.00106 0.00259 2.06723 R4 2.06464 0.00092 0.00153 0.00106 0.00259 2.06723 R5 2.06534 0.00155 0.00174 0.00309 0.00483 2.07017 R6 2.06542 0.00090 0.00177 0.00060 0.00237 2.06779 R7 2.06542 0.00090 0.00177 0.00060 0.00237 2.06779 R8 2.65922 -0.03597 -0.05527 -0.05637 -0.11165 2.54757 R9 2.82008 -0.00585 -0.02840 0.02080 -0.00760 2.81248 R10 2.32116 -0.02253 -0.02781 -0.00333 -0.03114 2.29002 R11 2.65000 -0.00275 -0.01321 0.01123 -0.00197 2.64802 R12 2.65579 -0.00328 -0.01139 0.00687 -0.00452 2.65128 R13 2.64397 -0.00570 -0.01511 0.00457 -0.01054 2.63343 R14 2.05172 -0.00086 -0.00255 0.00075 -0.00180 2.04993 R15 2.65323 -0.00596 -0.01219 -0.00078 -0.01297 2.64026 R16 2.05353 -0.00026 -0.00198 0.00212 0.00015 2.05367 R17 2.65067 -0.00518 -0.01300 0.00287 -0.01013 2.64053 R18 2.05455 -0.00035 -0.00165 0.00129 -0.00036 2.05419 R19 2.64576 -0.00560 -0.01455 0.00409 -0.01046 2.63530 R20 2.05396 -0.00041 -0.00184 0.00134 -0.00050 2.05346 R21 2.05219 -0.00143 -0.00240 -0.00159 -0.00399 2.04820 A1 1.86957 -0.00051 -0.01294 0.02589 0.01294 1.88251 A2 1.94101 0.00183 0.00957 -0.00357 0.00583 1.94685 A3 1.94101 0.00183 0.00957 -0.00357 0.00583 1.94685 A4 1.90521 -0.00074 -0.00171 0.00141 -0.00028 1.90492 A5 1.90521 -0.00074 -0.00171 0.00141 -0.00028 1.90492 A6 1.90114 -0.00172 -0.00299 -0.02060 -0.02384 1.87731 A7 1.89852 0.00207 -0.00382 0.02620 0.02232 1.92084 A8 1.92681 0.00121 0.00510 -0.00173 0.00331 1.93012 A9 1.92681 0.00121 0.00510 -0.00173 0.00331 1.93012 A10 1.90538 -0.00169 -0.00166 -0.00889 -0.01061 1.89477 A11 1.90538 -0.00169 -0.00166 -0.00889 -0.01061 1.89477 A12 1.90072 -0.00119 -0.00312 -0.00520 -0.00838 1.89234 A13 2.00089 -0.00219 -0.02947 0.04040 0.01093 2.01182 A14 2.01012 -0.01299 -0.02656 -0.02097 -0.04753 1.96259 A15 2.12185 0.00520 0.00865 0.01185 0.02050 2.14235 A16 2.15122 0.00780 0.01791 0.00912 0.02702 2.17825 A17 2.07258 -0.00286 -0.00687 -0.00310 -0.00997 2.06261 A18 2.10648 0.00492 0.00381 0.01868 0.02249 2.12896 A19 2.10413 -0.00206 0.00307 -0.01559 -0.01251 2.09161 A20 2.08548 0.00116 -0.00281 0.01217 0.00936 2.09484 A21 2.08937 -0.00223 -0.00158 -0.01304 -0.01462 2.07475 A22 2.10834 0.00107 0.00439 0.00087 0.00526 2.11360 A23 2.09768 -0.00013 0.00104 -0.00341 -0.00238 2.09530 A24 2.08939 0.00025 -0.00158 0.00545 0.00388 2.09326 A25 2.09612 -0.00012 0.00054 -0.00204 -0.00150 2.09462 A26 2.09741 0.00011 0.00095 -0.00230 -0.00135 2.09606 A27 2.09301 -0.00016 -0.00044 0.00020 -0.00023 2.09278 A28 2.09276 0.00005 -0.00052 0.00210 0.00158 2.09434 A29 2.09206 0.00062 -0.00074 0.00435 0.00361 2.09567 A30 2.09699 -0.00031 0.00082 -0.00313 -0.00231 2.09469 A31 2.09413 -0.00031 -0.00008 -0.00122 -0.00130 2.09283 A32 2.08961 0.00030 -0.00151 0.00477 0.00327 2.09288 A33 2.09082 -0.00094 -0.00113 -0.00478 -0.00591 2.08491 A34 2.10275 0.00064 0.00263 0.00001 0.00264 2.10539 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05128 -0.00005 -0.00129 0.00437 0.00309 -1.04819 D3 1.05128 0.00005 0.00129 -0.00437 -0.00309 1.04819 D4 1.06109 0.00017 0.00438 -0.01564 -0.01119 1.04990 D5 -3.13178 0.00012 0.00309 -0.01127 -0.00810 -3.13988 D6 -1.02923 0.00022 0.00566 -0.02001 -0.01428 -1.04350 D7 -1.06109 -0.00017 -0.00438 0.01564 0.01119 -1.04990 D8 1.02923 -0.00022 -0.00566 0.02001 0.01428 1.04350 D9 3.13178 -0.00012 -0.00309 0.01127 0.00810 3.13988 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03816 0.00148 0.00285 0.01165 0.01455 -1.02361 D12 1.03816 -0.00148 -0.00285 -0.01165 -0.01455 1.02361 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035966 0.000450 NO RMS Force 0.005006 0.000300 NO Maximum Displacement 0.144182 0.001800 NO RMS Displacement 0.044246 0.001200 NO Predicted change in Energy=-3.870389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144372 -0.000000 -0.138804 2 6 0 -0.199336 0.000000 1.381530 3 1 0 0.815471 -0.000000 1.794148 4 1 0 -0.724196 0.887617 1.747578 5 1 0 -0.724196 -0.887617 1.747578 6 8 0 -1.503830 -0.000000 -0.631737 7 6 0 -1.629257 -0.000000 -1.974006 8 6 0 -3.051691 -0.000000 -2.411864 9 6 0 -3.320730 -0.000000 -3.787068 10 6 0 -4.638703 -0.000000 -4.239755 11 6 0 -5.693288 0.000000 -3.323282 12 6 0 -5.429149 0.000000 -1.951165 13 6 0 -4.111991 0.000000 -1.493083 14 1 0 -3.896771 0.000000 -0.430805 15 1 0 -6.250330 0.000000 -1.239506 16 1 0 -6.720473 0.000000 -3.678990 17 1 0 -4.845675 -0.000000 -5.306620 18 1 0 -2.489058 -0.000000 -4.483528 19 8 0 -0.675447 -0.000000 -2.721517 20 1 0 0.376175 -0.882544 -0.521993 21 1 0 0.376175 0.882544 -0.521993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521327 0.000000 3 H 2.158148 1.095485 0.000000 4 H 2.163908 1.094227 1.777810 0.000000 5 H 2.163908 1.094227 1.777810 1.775234 0.000000 6 O 1.446067 2.398947 3.356200 2.656470 2.656470 7 C 2.360688 3.647505 4.491735 3.931563 3.931563 8 C 3.690434 4.746131 5.713622 4.848304 4.848304 9 C 4.837259 6.038005 6.946807 6.177553 6.177553 10 C 6.084144 7.162878 8.133634 7.208286 7.208286 11 C 6.397762 7.233170 8.279615 7.154953 7.154953 12 C 5.586906 6.201435 7.281665 6.050219 6.050219 13 C 4.192382 4.855127 5.923324 4.771467 4.771467 14 H 3.763744 4.117716 5.211108 3.949487 3.949487 15 H 6.204375 6.594267 7.689512 6.344185 6.344185 16 H 7.468469 8.254338 9.313737 8.135775 8.135775 17 H 6.986314 8.143698 9.081271 8.218039 8.218039 18 H 4.937021 6.296168 7.094302 6.536764 6.536764 19 O 2.636749 4.130578 4.755425 4.556649 4.556649 20 H 1.093932 2.175660 2.517216 3.081434 2.522260 21 H 1.093932 2.175660 2.517216 2.522260 3.081434 6 7 8 9 10 6 O 0.000000 7 C 1.348116 0.000000 8 C 2.358967 1.488300 0.000000 9 C 3.641049 2.479571 1.401274 0.000000 10 C 4.779667 3.767012 2.420701 1.393549 0.000000 11 C 4.979555 4.282159 2.794408 2.417463 1.397166 12 C 4.141138 3.799961 2.421684 2.795706 2.421250 13 C 2.746711 2.528884 1.402995 2.426616 2.796719 14 H 2.401363 2.742825 2.153777 3.405338 3.880536 15 H 4.785253 4.679082 3.406717 3.882349 3.405706 16 H 6.041450 5.369120 3.881440 3.401461 2.155974 17 H 5.746518 4.631594 3.405583 2.152789 1.086756 18 H 3.975797 2.652726 2.146706 1.084774 2.163423 19 O 2.247976 1.211828 2.396335 2.851828 4.244107 20 H 2.079747 2.628495 4.012575 5.010659 6.304731 21 H 2.079747 2.628495 4.012575 5.010659 6.304731 11 12 13 14 15 11 C 0.000000 12 C 1.397309 0.000000 13 C 2.418704 1.394542 0.000000 14 H 3.404980 2.158628 1.083860 0.000000 15 H 2.156946 1.086645 2.153322 2.488621 0.000000 16 H 1.087032 2.157058 3.403289 4.303951 2.484375 17 H 2.156868 3.405807 3.883473 4.967292 4.302845 18 H 3.407823 3.880335 3.402451 4.290247 4.966976 19 O 5.053795 4.815717 3.649505 3.952757 5.768508 20 H 6.742735 6.043443 4.676059 4.364089 6.723413 21 H 6.742735 6.043443 4.676059 4.364089 6.723413 16 17 18 19 20 16 H 0.000000 17 H 2.482750 0.000000 18 H 4.307221 2.496223 0.000000 19 O 6.120384 4.906482 2.528610 0.000000 20 H 7.817156 7.137175 4.968118 2.592816 0.000000 21 H 7.817156 7.137175 4.968118 2.592816 1.765088 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.079036 2.802924 -0.000000 2 6 0 -0.162422 4.017113 -0.000000 3 1 0 -0.757367 4.936965 -0.000000 4 1 0 0.477475 4.016146 0.887617 5 1 0 0.477475 4.016146 -0.887617 6 8 0 -0.247741 1.619684 -0.000000 7 6 0 -0.914468 0.447979 -0.000000 8 6 0 0.000000 -0.726238 0.000000 9 6 0 -0.567939 -2.007259 0.000000 10 6 0 0.252437 -3.133741 0.000000 11 6 0 1.641917 -2.987393 0.000000 12 6 0 2.212102 -1.711712 0.000000 13 6 0 1.395486 -0.581276 0.000000 14 1 0 1.828127 0.412491 0.000000 15 1 0 3.292924 -1.599375 0.000000 16 1 0 2.279630 -3.867712 0.000000 17 1 0 -0.189591 -4.126540 0.000000 18 1 0 -1.648644 -2.101128 0.000000 19 8 0 -2.124515 0.382300 -0.000000 20 1 0 -1.725226 2.787374 -0.882544 21 1 0 -1.725226 2.787374 0.882544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7663717 0.6053883 0.4997953 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.7634676369 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.68D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/556255/Gau-3129.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.000000 0.000000 -0.004933 Ang= -0.57 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.447589154 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0094 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 0.001195134 0.000000000 0.004189078 2 6 -0.002065433 -0.000000000 -0.002884337 3 1 -0.000169893 -0.000000000 -0.000407484 4 1 0.000062328 0.000240696 0.000808440 5 1 0.000062328 -0.000240696 0.000808440 6 8 0.002759714 0.000000000 0.005558560 7 6 -0.003627295 0.000000000 0.001473852 8 6 -0.002178701 0.000000000 0.000206679 9 6 -0.001097484 0.000000000 -0.000130628 10 6 0.000533905 -0.000000000 -0.000106952 11 6 -0.000036406 0.000000000 0.000160976 12 6 0.000559091 -0.000000000 -0.000128844 13 6 -0.000653363 -0.000000000 -0.001199442 14 1 -0.000158376 0.000000000 0.000121556 15 1 0.000158885 -0.000000000 0.000097915 16 1 0.000054446 0.000000000 0.000143118 17 1 0.000184420 -0.000000000 0.000121615 18 1 0.000504456 -0.000000000 0.000240165 19 8 0.004864160 -0.000000000 -0.006755927 20 1 -0.000475957 -0.000308053 -0.001158391 21 1 -0.000475957 0.000308053 -0.001158391 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755927 RMS 0.001636143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007995897 RMS 0.001259475 Search for a local minimum. Step number 3 out of a maximum of 107 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= -3.12D-03 DEPred=-3.87D-03 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4834D-01 Trust test= 8.05D-01 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00279 0.00369 0.00369 Eigenvalues --- 0.01293 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05051 Eigenvalues --- 0.05516 0.05567 0.05572 0.10934 0.13514 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16102 0.21870 0.22000 Eigenvalues --- 0.22133 0.22925 0.23750 0.25000 0.25206 Eigenvalues --- 0.26127 0.28334 0.29173 0.32777 0.34763 Eigenvalues --- 0.34801 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34842 0.38196 Eigenvalues --- 0.38397 0.38479 0.41759 0.41790 0.41798 Eigenvalues --- 0.45199 0.82216 RFO step: Lambda=-3.10857365D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09238. Iteration 1 RMS(Cart)= 0.00794740 RMS(Int)= 0.00005013 Iteration 2 RMS(Cart)= 0.00006441 RMS(Int)= 0.00002428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002428 ClnCor: largest displacement from symmetrization is 4.02D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87489 -0.00160 0.00098 -0.00677 -0.00579 2.86910 R2 2.73267 -0.00169 0.00222 -0.00887 -0.00666 2.72601 R3 2.06723 0.00043 -0.00024 0.00148 0.00124 2.06848 R4 2.06723 0.00043 -0.00024 0.00148 0.00124 2.06848 R5 2.07017 -0.00031 -0.00045 -0.00018 -0.00062 2.06954 R6 2.06779 0.00044 -0.00022 0.00149 0.00127 2.06906 R7 2.06779 0.00044 -0.00022 0.00149 0.00127 2.06906 R8 2.54757 0.00581 0.01031 0.00054 0.01085 2.55842 R9 2.81248 0.00218 0.00070 0.00411 0.00481 2.81729 R10 2.29002 0.00800 0.00288 0.00540 0.00828 2.29830 R11 2.64802 -0.00025 0.00018 -0.00149 -0.00131 2.64671 R12 2.65128 -0.00051 0.00042 -0.00223 -0.00181 2.64946 R13 2.63343 -0.00075 0.00097 -0.00354 -0.00257 2.63086 R14 2.04993 0.00023 0.00017 0.00026 0.00042 2.05035 R15 2.64026 0.00004 0.00120 -0.00191 -0.00071 2.63955 R16 2.05367 -0.00015 -0.00001 -0.00050 -0.00052 2.05315 R17 2.64053 -0.00020 0.00094 -0.00217 -0.00124 2.63930 R18 2.05419 -0.00010 0.00003 -0.00039 -0.00036 2.05383 R19 2.63530 -0.00072 0.00097 -0.00346 -0.00249 2.63281 R20 2.05346 -0.00006 0.00005 -0.00031 -0.00026 2.05320 R21 2.04820 0.00009 0.00037 -0.00035 0.00002 2.04822 A1 1.88251 -0.00151 -0.00120 -0.00722 -0.00838 1.87414 A2 1.94685 0.00129 -0.00054 0.01162 0.01101 1.95786 A3 1.94685 0.00129 -0.00054 0.01162 0.01101 1.95786 A4 1.90492 -0.00028 0.00003 -0.00707 -0.00701 1.89792 A5 1.90492 -0.00028 0.00003 -0.00707 -0.00701 1.89792 A6 1.87731 -0.00056 0.00220 -0.00253 -0.00047 1.87683 A7 1.92084 -0.00089 -0.00206 -0.00439 -0.00643 1.91441 A8 1.93012 0.00098 -0.00031 0.00733 0.00701 1.93713 A9 1.93012 0.00098 -0.00031 0.00733 0.00701 1.93713 A10 1.89477 -0.00023 0.00098 -0.00444 -0.00344 1.89133 A11 1.89477 -0.00023 0.00098 -0.00444 -0.00344 1.89133 A12 1.89234 -0.00065 0.00077 -0.00176 -0.00105 1.89129 A13 2.01182 0.00316 -0.00101 0.01047 0.00946 2.02128 A14 1.96259 0.00026 0.00439 -0.00642 -0.00203 1.96056 A15 2.14235 0.00252 -0.00189 0.01208 0.01019 2.15254 A16 2.17825 -0.00278 -0.00250 -0.00566 -0.00816 2.17009 A17 2.06261 -0.00166 0.00092 -0.00757 -0.00665 2.05596 A18 2.12896 0.00188 -0.00208 0.00971 0.00763 2.13659 A19 2.09161 -0.00022 0.00116 -0.00214 -0.00098 2.09063 A20 2.09484 0.00041 -0.00086 0.00249 0.00162 2.09646 A21 2.07475 -0.00073 0.00135 -0.00571 -0.00436 2.07039 A22 2.11360 0.00031 -0.00049 0.00323 0.00274 2.11634 A23 2.09530 -0.00028 0.00022 -0.00126 -0.00104 2.09426 A24 2.09326 -0.00002 -0.00036 -0.00006 -0.00042 2.09284 A25 2.09462 0.00030 0.00014 0.00132 0.00146 2.09608 A26 2.09606 -0.00013 0.00012 -0.00051 -0.00038 2.09568 A27 2.09278 0.00019 0.00002 0.00083 0.00085 2.09363 A28 2.09434 -0.00006 -0.00015 -0.00032 -0.00047 2.09387 A29 2.09567 0.00017 -0.00033 0.00106 0.00073 2.09640 A30 2.09469 0.00010 0.00021 0.00049 0.00070 2.09539 A31 2.09283 -0.00027 0.00012 -0.00155 -0.00143 2.09140 A32 2.09288 0.00005 -0.00030 0.00035 0.00005 2.09293 A33 2.08491 0.00016 0.00055 0.00014 0.00069 2.08560 A34 2.10539 -0.00021 -0.00024 -0.00049 -0.00073 2.10466 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04819 -0.00024 -0.00029 -0.00368 -0.00398 -1.05217 D3 1.04819 0.00024 0.00029 0.00368 0.00398 1.05217 D4 1.04990 0.00053 0.00103 0.00638 0.00746 1.05736 D5 -3.13988 0.00030 0.00075 0.00270 0.00348 -3.13641 D6 -1.04350 0.00077 0.00132 0.01006 0.01144 -1.03206 D7 -1.04990 -0.00053 -0.00103 -0.00638 -0.00746 -1.05736 D8 1.04350 -0.00077 -0.00132 -0.01006 -0.01144 1.03206 D9 3.13988 -0.00030 -0.00075 -0.00270 -0.00348 3.13641 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02361 0.00049 -0.00134 0.00555 0.00421 -1.01940 D12 1.02361 -0.00049 0.00134 -0.00555 -0.00421 1.01940 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007996 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.046513 0.001800 NO RMS Displacement 0.007967 0.001200 NO Predicted change in Energy=-1.923790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136163 -0.000000 -0.136585 2 6 0 -0.209840 0.000000 1.379888 3 1 0 0.802178 -0.000000 1.798438 4 1 0 -0.734990 0.887829 1.747021 5 1 0 -0.734990 -0.887829 1.747021 6 8 0 -1.490315 -0.000000 -0.633784 7 6 0 -1.623584 -0.000000 -1.981068 8 6 0 -3.051678 -0.000000 -2.409047 9 6 0 -3.321685 -0.000000 -3.783354 10 6 0 -4.638003 -0.000000 -4.236679 11 6 0 -5.692105 0.000000 -3.320221 12 6 0 -5.427269 0.000000 -1.948905 13 6 0 -4.111416 0.000000 -1.491082 14 1 0 -3.897112 0.000000 -0.428609 15 1 0 -6.247420 0.000000 -1.236271 16 1 0 -6.719490 0.000000 -3.674770 17 1 0 -4.843600 -0.000000 -5.303531 18 1 0 -2.487368 -0.000000 -4.476992 19 8 0 -0.678149 -0.000000 -2.746131 20 1 0 0.381161 -0.882921 -0.525111 21 1 0 0.381161 0.882921 -0.525111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518261 0.000000 3 H 2.150534 1.095155 0.000000 4 H 2.166750 1.094901 1.775885 0.000000 5 H 2.166750 1.094901 1.775885 1.775658 0.000000 6 O 1.442545 2.386313 3.342339 2.650847 2.650847 7 C 2.369502 3.646189 4.490990 3.934017 3.934017 8 C 3.696527 4.736250 5.705710 4.840267 4.840267 9 C 4.842157 6.028487 6.939932 6.169626 6.169626 10 C 6.089116 7.152234 8.125159 7.199056 7.199056 11 C 6.403439 7.221236 8.269001 7.144101 7.144101 12 C 5.592880 6.188895 7.269703 6.038675 6.038675 13 C 4.199679 4.844045 5.913066 4.761702 4.761702 14 H 3.772270 4.106901 5.200295 3.939622 3.939622 15 H 6.209410 6.580020 7.675043 6.330494 6.330494 16 H 7.473885 8.241669 9.302231 8.123934 8.123934 17 H 6.989800 8.132639 9.072639 8.208484 8.208484 18 H 4.936325 6.284121 7.085347 6.526669 6.526669 19 O 2.665235 4.152510 4.779589 4.580380 4.580380 20 H 1.094590 2.181251 2.521049 3.089326 2.531482 21 H 1.094590 2.181251 2.521049 2.531482 3.089326 6 7 8 9 10 6 O 0.000000 7 C 1.353859 0.000000 8 C 2.364193 1.490845 0.000000 9 C 3.643310 2.476244 1.400581 0.000000 10 C 4.784223 3.764904 2.420055 1.392191 0.000000 11 C 4.987182 4.283246 2.793223 2.415240 1.396791 12 C 4.150801 3.803821 2.419745 2.792614 2.420093 13 C 2.757740 2.535625 1.402036 2.424497 2.795638 14 H 2.415527 2.753009 2.153344 3.403738 3.879473 15 H 4.795106 4.683437 3.404141 3.879118 3.404801 16 H 6.049121 5.369999 3.880065 3.399539 2.155998 17 H 5.749005 4.626799 3.404266 2.151084 1.086483 18 H 3.970436 2.641166 2.143558 1.084997 2.164020 19 O 2.263100 1.216210 2.397345 2.839739 4.231097 20 H 2.072144 2.630278 4.014118 5.010666 6.304546 21 H 2.072144 2.630278 4.014118 5.010666 6.304546 11 12 13 14 15 11 C 0.000000 12 C 1.396656 0.000000 13 C 2.417504 1.393223 0.000000 14 H 3.403442 2.157007 1.083871 0.000000 15 H 2.156669 1.086506 2.151149 2.485209 0.000000 16 H 1.086842 2.156026 3.401550 4.301555 2.483773 17 H 2.157193 3.405024 3.882120 4.965954 4.302710 18 H 3.407119 3.877402 3.398998 4.286815 4.963896 19 O 5.046715 4.815570 3.655471 3.966438 5.770308 20 H 6.743645 6.045213 4.679306 4.369495 6.724834 21 H 6.743645 6.045213 4.679306 4.369495 6.724834 16 17 18 19 20 16 H 0.000000 17 H 2.484316 0.000000 18 H 4.307483 2.496997 0.000000 19 O 6.112297 4.887871 2.503828 0.000000 20 H 7.817874 7.135193 4.962396 2.614310 0.000000 21 H 7.817874 7.135193 4.962396 2.614310 1.765843 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.068057 2.815525 0.000000 2 6 0 -0.132214 4.011064 0.000000 3 1 0 -0.716757 4.937171 0.000000 4 1 0 0.508532 4.007551 0.887829 5 1 0 0.508532 4.007551 -0.887829 6 8 0 -0.249604 1.627640 0.000000 7 6 0 -0.918793 0.450729 0.000000 8 6 0 0.000000 -0.723340 -0.000000 9 6 0 -0.573157 -2.001275 -0.000000 10 6 0 0.239743 -3.131491 -0.000000 11 6 0 1.629549 -2.991967 -0.000000 12 6 0 2.205201 -1.719461 -0.000000 13 6 0 1.395277 -0.585841 -0.000000 14 1 0 1.833842 0.405338 -0.000000 15 1 0 3.286304 -1.611248 -0.000000 16 1 0 2.263595 -3.874695 -0.000000 17 1 0 -0.208459 -4.121218 -0.000000 18 1 0 -1.654856 -2.085798 -0.000000 19 8 0 -2.132456 0.372057 0.000000 20 1 0 -1.714769 2.797052 -0.882921 21 1 0 -1.714769 2.797052 0.882921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7466851 0.6063379 0.4997964 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.4976409389 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.65D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/556255/Gau-3129.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 0.002080 Ang= 0.24 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.447746379 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0094 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 0.000125342 0.000000000 0.000940017 2 6 0.000388515 -0.000000000 -0.000611768 3 1 0.000105949 0.000000000 0.000328509 4 1 0.000079269 -0.000016763 -0.000111828 5 1 0.000079269 0.000016763 -0.000111828 6 8 -0.000399043 -0.000000000 -0.001646622 7 6 -0.000712361 0.000000000 0.000456697 8 6 -0.000174066 0.000000000 0.000338425 9 6 0.000103212 -0.000000000 -0.000598947 10 6 -0.000029536 -0.000000000 -0.000491126 11 6 -0.000465887 0.000000000 -0.000114595 12 6 -0.000349736 0.000000000 0.000136933 13 6 0.000487202 -0.000000000 0.000031935 14 1 -0.000051235 0.000000000 0.000207382 15 1 -0.000015791 0.000000000 0.000073300 16 1 -0.000055958 0.000000000 0.000035885 17 1 0.000010785 -0.000000000 -0.000041734 18 1 0.000104962 -0.000000000 0.000047754 19 8 0.000185904 0.000000000 0.000876384 20 1 0.000291602 -0.000113952 0.000127614 21 1 0.000291602 0.000113952 0.000127614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646622 RMS 0.000348157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516337 RMS 0.000325824 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-04 DEPred=-1.92D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2584D-01 Trust test= 8.17D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01292 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05087 Eigenvalues --- 0.05423 0.05592 0.05671 0.10874 0.13482 Eigenvalues --- 0.15399 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16283 0.21557 0.22000 Eigenvalues --- 0.22236 0.22593 0.23720 0.24965 0.25716 Eigenvalues --- 0.26506 0.28067 0.29127 0.34359 0.34710 Eigenvalues --- 0.34791 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35193 0.38284 Eigenvalues --- 0.38463 0.40929 0.41701 0.41788 0.42110 Eigenvalues --- 0.47065 0.82739 RFO step: Lambda=-1.90093668D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.14359. Iteration 1 RMS(Cart)= 0.00543611 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 1.53D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86910 -0.00054 0.00083 -0.00271 -0.00187 2.86722 R2 2.72601 0.00152 0.00096 0.00249 0.00344 2.72946 R3 2.06848 0.00018 -0.00018 0.00068 0.00050 2.06898 R4 2.06848 0.00018 -0.00018 0.00068 0.00050 2.06898 R5 2.06954 0.00022 0.00009 0.00041 0.00049 2.07004 R6 2.06906 -0.00009 -0.00018 0.00003 -0.00015 2.06892 R7 2.06906 -0.00009 -0.00018 0.00003 -0.00015 2.06892 R8 2.55842 -0.00086 -0.00156 -0.00006 -0.00162 2.55680 R9 2.81729 0.00053 -0.00069 0.00212 0.00143 2.81872 R10 2.29830 -0.00041 -0.00119 0.00098 -0.00021 2.29809 R11 2.64671 0.00076 0.00019 0.00111 0.00130 2.64801 R12 2.64946 0.00006 0.00026 -0.00036 -0.00009 2.64937 R13 2.63086 0.00045 0.00037 0.00029 0.00066 2.63152 R14 2.05035 0.00005 -0.00006 0.00018 0.00012 2.05046 R15 2.63955 0.00052 0.00010 0.00086 0.00096 2.64051 R16 2.05315 0.00004 0.00007 -0.00003 0.00004 2.05320 R17 2.63930 0.00044 0.00018 0.00055 0.00073 2.64002 R18 2.05383 0.00004 0.00005 0.00001 0.00006 2.05390 R19 2.63281 0.00054 0.00036 0.00047 0.00083 2.63364 R20 2.05320 0.00006 0.00004 0.00007 0.00011 2.05331 R21 2.04822 0.00019 -0.00000 0.00046 0.00046 2.04868 A1 1.87414 0.00051 0.00120 0.00052 0.00172 1.87586 A2 1.95786 -0.00030 -0.00158 0.00017 -0.00140 1.95646 A3 1.95786 -0.00030 -0.00158 0.00017 -0.00140 1.95646 A4 1.89792 0.00001 0.00101 -0.00006 0.00094 1.89886 A5 1.89792 0.00001 0.00101 -0.00006 0.00094 1.89886 A6 1.87683 0.00009 0.00007 -0.00076 -0.00067 1.87616 A7 1.91441 0.00043 0.00092 0.00090 0.00182 1.91623 A8 1.93713 -0.00017 -0.00101 0.00040 -0.00060 1.93653 A9 1.93713 -0.00017 -0.00101 0.00040 -0.00060 1.93653 A10 1.89133 -0.00011 0.00049 -0.00099 -0.00050 1.89083 A11 1.89133 -0.00011 0.00049 -0.00099 -0.00050 1.89083 A12 1.89129 0.00013 0.00015 0.00021 0.00037 1.89166 A13 2.02128 0.00000 -0.00136 0.00130 -0.00006 2.02122 A14 1.96056 0.00118 0.00029 0.00358 0.00387 1.96443 A15 2.15254 -0.00151 -0.00146 -0.00315 -0.00461 2.14793 A16 2.17009 0.00032 0.00117 -0.00043 0.00074 2.17083 A17 2.05596 -0.00009 0.00095 -0.00156 -0.00061 2.05535 A18 2.13659 0.00012 -0.00110 0.00173 0.00064 2.13723 A19 2.09063 -0.00003 0.00014 -0.00017 -0.00003 2.09060 A20 2.09646 0.00007 -0.00023 0.00047 0.00024 2.09670 A21 2.07039 -0.00014 0.00063 -0.00141 -0.00079 2.06960 A22 2.11634 0.00007 -0.00039 0.00094 0.00055 2.11689 A23 2.09426 -0.00009 0.00015 -0.00043 -0.00028 2.09398 A24 2.09284 0.00003 0.00006 -0.00010 -0.00004 2.09280 A25 2.09608 0.00006 -0.00021 0.00053 0.00033 2.09640 A26 2.09568 -0.00005 0.00005 -0.00021 -0.00016 2.09552 A27 2.09363 0.00008 -0.00012 0.00052 0.00040 2.09403 A28 2.09387 -0.00003 0.00007 -0.00031 -0.00024 2.09363 A29 2.09640 0.00010 -0.00010 0.00045 0.00035 2.09675 A30 2.09539 -0.00001 -0.00010 0.00023 0.00013 2.09552 A31 2.09140 -0.00010 0.00021 -0.00068 -0.00048 2.09092 A32 2.09293 0.00000 -0.00001 -0.00010 -0.00011 2.09282 A33 2.08560 0.00009 -0.00010 0.00068 0.00059 2.08618 A34 2.10466 -0.00009 0.00011 -0.00058 -0.00048 2.10418 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05217 0.00003 0.00057 -0.00040 0.00017 -1.05200 D3 1.05217 -0.00003 -0.00057 0.00040 -0.00017 1.05200 D4 1.05736 -0.00016 -0.00107 -0.00037 -0.00144 1.05592 D5 -3.13641 -0.00013 -0.00050 -0.00077 -0.00127 -3.13768 D6 -1.03206 -0.00019 -0.00164 0.00004 -0.00161 -1.03367 D7 -1.05736 0.00016 0.00107 0.00037 0.00144 -1.05592 D8 1.03206 0.00019 0.00164 -0.00004 0.00161 1.03367 D9 3.13641 0.00013 0.00050 0.00077 0.00127 3.13768 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01940 -0.00006 -0.00060 0.00048 -0.00012 -1.01952 D12 1.01940 0.00006 0.00060 -0.00048 0.00012 1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.017174 0.001800 NO RMS Displacement 0.005435 0.001200 NO Predicted change in Energy=-1.399024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134425 -0.000000 -0.135456 2 6 0 -0.202033 0.000000 1.380307 3 1 0 0.811125 -0.000000 1.796778 4 1 0 -0.725925 0.887883 1.748870 5 1 0 -0.725925 -0.887883 1.748870 6 8 0 -1.491405 -0.000000 -0.630230 7 6 0 -1.627543 -0.000000 -1.976366 8 6 0 -3.055640 -0.000000 -2.406960 9 6 0 -3.322634 -0.000000 -3.782555 10 6 0 -4.638135 -0.000000 -4.239316 11 6 0 -5.694671 0.000000 -3.324890 12 6 0 -5.432617 0.000000 -1.952647 13 6 0 -4.117465 0.000000 -1.491487 14 1 0 -3.906200 0.000000 -0.428157 15 1 0 -6.254201 0.000000 -1.241576 16 1 0 -6.721433 0.000000 -3.681338 17 1 0 -4.840999 -0.000000 -5.306714 18 1 0 -2.486142 -0.000000 -4.473666 19 8 0 -0.680350 -0.000000 -2.739070 20 1 0 0.382971 -0.882919 -0.524640 21 1 0 0.382971 0.882919 -0.524640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517270 0.000000 3 H 2.151184 1.095417 0.000000 4 H 2.165385 1.094823 1.775712 0.000000 5 H 2.165385 1.094823 1.775712 1.775766 0.000000 6 O 1.444367 2.388459 3.345446 2.652247 2.652247 7 C 2.370306 3.646824 4.492628 3.934289 3.934289 8 C 3.700436 4.741989 5.711679 4.846322 4.846322 9 C 4.844173 6.032685 6.943840 6.174780 6.174780 10 C 6.093035 7.159550 8.131965 7.207781 7.207781 11 C 6.410056 7.232423 8.279907 7.156802 7.156802 12 C 5.601163 6.202224 7.283028 6.053306 6.053306 13 C 4.207544 4.855698 5.924836 4.773971 4.773971 14 H 3.783116 4.122062 5.215696 3.954989 3.954989 15 H 6.218936 6.595681 7.690931 6.347672 6.347672 16 H 7.480773 8.253655 9.313924 8.137667 8.137667 17 H 6.992406 8.138565 9.077780 8.216047 8.216047 18 H 4.934636 6.283800 7.084520 6.527377 6.527377 19 O 2.660233 4.147053 4.774768 4.575152 4.575152 20 H 1.094856 2.179587 2.520286 3.087756 2.529530 21 H 1.094856 2.179587 2.520286 2.529530 3.087756 6 7 8 9 10 6 O 0.000000 7 C 1.353002 0.000000 8 C 2.367192 1.491601 0.000000 9 C 3.645621 2.477026 1.401267 0.000000 10 C 4.788258 3.766246 2.421120 1.392542 0.000000 11 C 4.992858 4.284863 2.794115 2.415784 1.397298 12 C 4.157155 3.805148 2.420005 2.792954 2.420756 13 C 2.763685 2.536695 1.401985 2.425025 2.796723 14 H 2.423235 2.754856 2.153861 3.404782 3.880807 15 H 4.801871 4.684643 3.404250 3.879518 3.405601 16 H 6.054953 5.371653 3.880990 3.400306 2.156727 17 H 5.752328 4.627906 3.405302 2.151393 1.086504 18 H 3.970076 2.640776 2.143735 1.085059 2.164716 19 O 2.259429 1.216097 2.398395 2.840868 4.232588 20 H 2.074604 2.632341 4.018298 5.012491 6.307921 21 H 2.074604 2.632341 4.018298 5.012491 6.307921 11 12 13 14 15 11 C 0.000000 12 C 1.397041 0.000000 13 C 2.418459 1.393662 0.000000 14 H 3.404363 2.157318 1.084115 0.000000 15 H 2.157144 1.086564 2.151301 2.484906 0.000000 16 H 1.086875 2.156251 3.402366 4.302177 2.484099 17 H 2.157865 3.405844 3.883227 4.967310 4.303776 18 H 3.407982 3.877790 3.399206 4.287506 4.964341 19 O 5.048426 4.816898 3.656532 3.968178 5.771508 20 H 6.749717 6.053083 4.687032 4.380165 6.733914 21 H 6.749717 6.053083 4.687032 4.380165 6.733914 16 17 18 19 20 16 H 0.000000 17 H 2.485534 0.000000 18 H 4.308767 2.497863 0.000000 19 O 6.114128 4.889151 2.503938 0.000000 20 H 7.824120 7.137061 4.960459 2.610344 0.000000 21 H 7.824120 7.137061 4.960459 2.610344 1.765838 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.058250 2.821969 -0.000000 2 6 0 -0.122702 4.016481 0.000000 3 1 0 -0.705452 4.944026 0.000000 4 1 0 0.517830 4.012149 0.887883 5 1 0 0.517830 4.012149 -0.887883 6 8 0 -0.241126 1.630959 0.000000 7 6 0 -0.912293 0.456162 -0.000000 8 6 0 -0.000000 -0.723920 -0.000000 9 6 0 -0.581767 -1.998713 -0.000000 10 6 0 0.223676 -3.134686 -0.000000 11 6 0 1.614861 -3.004118 0.000000 12 6 0 2.198702 -1.734925 0.000000 13 6 0 1.396098 -0.595574 0.000000 14 1 0 1.841831 0.392671 0.000000 15 1 0 3.280513 -1.633398 0.000000 16 1 0 2.243552 -3.890710 0.000000 17 1 0 -0.231257 -4.121360 -0.000000 18 1 0 -1.664117 -2.075332 -0.000000 19 8 0 -2.126340 0.385574 -0.000000 20 1 0 -1.705475 2.805744 -0.882919 21 1 0 -1.705475 2.805744 0.882919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7553856 0.6047277 0.4989881 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.2972104138 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.67D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/556255/Gau-3129.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.002232 Ang= 0.26 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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) = -499.447760112 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0095 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 0.000158408 -0.000000000 0.000159794 2 6 -0.000012021 -0.000000000 -0.000121747 3 1 0.000009183 0.000000000 0.000054588 4 1 0.000016882 -0.000008766 0.000018777 5 1 0.000016882 0.000008766 0.000018777 6 8 -0.000354037 0.000000000 -0.000263968 7 6 -0.000058276 0.000000000 0.000369057 8 6 0.000074713 0.000000000 0.000170521 9 6 0.000014433 -0.000000000 -0.000197788 10 6 0.000051159 -0.000000000 -0.000052422 11 6 -0.000077205 0.000000000 0.000046126 12 6 -0.000154658 0.000000000 -0.000055092 13 6 0.000316364 -0.000000000 0.000004636 14 1 -0.000012741 0.000000000 0.000071835 15 1 -0.000004744 0.000000000 0.000015458 16 1 -0.000010921 0.000000000 0.000014986 17 1 -0.000000554 -0.000000000 -0.000009698 18 1 0.000029151 -0.000000000 0.000030432 19 8 0.000048270 -0.000000000 -0.000236131 20 1 -0.000025145 0.000026161 -0.000019071 21 1 -0.000025145 -0.000026161 -0.000019071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369057 RMS 0.000104537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274918 RMS 0.000065197 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.37D-05 DEPred=-1.40D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-03 DXNew= 8.4853D-01 2.8747D-02 Trust test= 9.82D-01 RLast= 9.58D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01292 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05077 Eigenvalues --- 0.05422 0.05584 0.05658 0.10794 0.13490 Eigenvalues --- 0.15005 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16221 0.21481 0.21998 Eigenvalues --- 0.22193 0.22448 0.23606 0.25028 0.25633 Eigenvalues --- 0.27237 0.28144 0.30775 0.34582 0.34654 Eigenvalues --- 0.34778 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34843 0.36261 0.38204 Eigenvalues --- 0.38525 0.39745 0.41454 0.41791 0.41829 Eigenvalues --- 0.46585 0.83610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.28096107D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99449 0.00551 Iteration 1 RMS(Cart)= 0.00063326 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.02D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86722 -0.00003 0.00001 -0.00026 -0.00025 2.86697 R2 2.72946 0.00016 -0.00002 0.00067 0.00065 2.73011 R3 2.06898 -0.00003 -0.00000 -0.00003 -0.00004 2.06894 R4 2.06898 -0.00003 -0.00000 -0.00003 -0.00004 2.06894 R5 2.07004 0.00003 -0.00000 0.00011 0.00011 2.07014 R6 2.06892 -0.00001 0.00000 -0.00003 -0.00003 2.06889 R7 2.06892 -0.00001 0.00000 -0.00003 -0.00003 2.06889 R8 2.55680 -0.00019 0.00001 -0.00060 -0.00059 2.55621 R9 2.81872 -0.00023 -0.00001 -0.00062 -0.00062 2.81809 R10 2.29809 0.00019 0.00000 0.00027 0.00027 2.29836 R11 2.64801 0.00014 -0.00001 0.00040 0.00040 2.64841 R12 2.64937 -0.00011 0.00000 -0.00027 -0.00027 2.64910 R13 2.63152 0.00004 -0.00000 0.00012 0.00012 2.63164 R14 2.05046 0.00000 -0.00000 0.00002 0.00002 2.05048 R15 2.64051 0.00013 -0.00001 0.00037 0.00036 2.64087 R16 2.05320 0.00001 -0.00000 0.00003 0.00003 2.05322 R17 2.64002 0.00002 -0.00000 0.00010 0.00009 2.64012 R18 2.05390 0.00001 -0.00000 0.00002 0.00002 2.05391 R19 2.63364 0.00016 -0.00000 0.00041 0.00041 2.63405 R20 2.05331 0.00001 -0.00000 0.00004 0.00004 2.05335 R21 2.04868 0.00007 -0.00000 0.00022 0.00022 2.04890 A1 1.87586 0.00007 -0.00001 0.00039 0.00038 1.87624 A2 1.95646 0.00001 0.00001 0.00012 0.00013 1.95659 A3 1.95646 0.00001 0.00001 0.00012 0.00013 1.95659 A4 1.89886 -0.00004 -0.00001 -0.00023 -0.00024 1.89863 A5 1.89886 -0.00004 -0.00001 -0.00023 -0.00024 1.89863 A6 1.87616 -0.00001 0.00000 -0.00020 -0.00020 1.87596 A7 1.91623 0.00006 -0.00001 0.00042 0.00041 1.91664 A8 1.93653 0.00002 0.00000 0.00011 0.00011 1.93664 A9 1.93653 0.00002 0.00000 0.00011 0.00011 1.93664 A10 1.89083 -0.00004 0.00000 -0.00029 -0.00029 1.89053 A11 1.89083 -0.00004 0.00000 -0.00029 -0.00029 1.89053 A12 1.89166 -0.00002 -0.00000 -0.00007 -0.00007 1.89159 A13 2.02122 -0.00003 0.00000 -0.00001 -0.00001 2.02121 A14 1.96443 -0.00020 -0.00002 -0.00051 -0.00053 1.96391 A15 2.14793 0.00027 0.00003 0.00083 0.00085 2.14878 A16 2.17083 -0.00008 -0.00000 -0.00032 -0.00033 2.17050 A17 2.05535 0.00005 0.00000 0.00013 0.00013 2.05549 A18 2.13723 -0.00014 -0.00000 -0.00043 -0.00043 2.13680 A19 2.09060 0.00008 0.00000 0.00030 0.00030 2.09090 A20 2.09670 -0.00005 -0.00000 -0.00017 -0.00017 2.09653 A21 2.06960 -0.00002 0.00000 -0.00024 -0.00023 2.06937 A22 2.11689 0.00007 -0.00000 0.00040 0.00040 2.11729 A23 2.09398 -0.00001 0.00000 -0.00004 -0.00004 2.09394 A24 2.09280 0.00000 0.00000 -0.00000 -0.00000 2.09280 A25 2.09640 0.00000 -0.00000 0.00004 0.00004 2.09644 A26 2.09552 0.00001 0.00000 0.00003 0.00003 2.09556 A27 2.09403 0.00002 -0.00000 0.00012 0.00012 2.09415 A28 2.09363 -0.00002 0.00000 -0.00015 -0.00015 2.09348 A29 2.09675 -0.00000 -0.00000 0.00003 0.00003 2.09677 A30 2.09552 0.00001 -0.00000 0.00007 0.00006 2.09558 A31 2.09092 -0.00001 0.00000 -0.00009 -0.00009 2.09083 A32 2.09282 -0.00003 0.00000 -0.00015 -0.00015 2.09267 A33 2.08618 0.00004 -0.00000 0.00028 0.00028 2.08646 A34 2.10418 -0.00001 0.00000 -0.00013 -0.00013 2.10405 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.05200 -0.00000 -0.00000 -0.00003 -0.00003 -1.05203 D3 1.05200 0.00000 0.00000 0.00003 0.00003 1.05203 D4 1.05592 0.00000 0.00001 -0.00004 -0.00003 1.05588 D5 -3.13768 0.00000 0.00001 -0.00007 -0.00006 -3.13774 D6 -1.03367 0.00000 0.00001 -0.00002 -0.00001 -1.03368 D7 -1.05592 -0.00000 -0.00001 0.00004 0.00003 -1.05588 D8 1.03367 -0.00000 -0.00001 0.00002 0.00001 1.03368 D9 3.13768 -0.00000 -0.00001 0.00007 0.00006 3.13774 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.01952 0.00003 0.00000 0.00025 0.00025 -1.01927 D12 1.01952 -0.00003 -0.00000 -0.00025 -0.00025 1.01927 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-6.404796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134897 -0.000000 -0.135366 2 6 0 -0.202664 0.000000 1.380257 3 1 0 0.810330 -0.000000 1.797274 4 1 0 -0.726548 0.887849 1.748873 5 1 0 -0.726548 -0.887849 1.748873 6 8 0 -1.491959 -0.000000 -0.630927 7 6 0 -1.627391 -0.000000 -1.976818 8 6 0 -3.055184 -0.000000 -2.407278 9 6 0 -3.322440 -0.000000 -3.783036 10 6 0 -4.638149 -0.000000 -4.239384 11 6 0 -5.694495 0.000000 -3.324447 12 6 0 -5.431978 0.000000 -1.952243 13 6 0 -4.116482 0.000000 -1.491413 14 1 0 -3.905004 0.000000 -0.428008 15 1 0 -6.253297 0.000000 -1.240831 16 1 0 -6.721439 0.000000 -3.680401 17 1 0 -4.841366 -0.000000 -5.306728 18 1 0 -2.485890 -0.000000 -4.474093 19 8 0 -0.680356 -0.000000 -2.739946 20 1 0 0.382542 -0.882840 -0.524620 21 1 0 0.382542 0.882840 -0.524620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517137 0.000000 3 H 2.151408 1.095473 0.000000 4 H 2.165337 1.094809 1.775559 0.000000 5 H 2.165337 1.094809 1.775559 1.775697 0.000000 6 O 1.444714 2.388963 3.346147 2.652844 2.652844 7 C 2.370334 3.646889 4.492912 3.934536 3.934536 8 C 3.699954 4.741549 5.711432 4.846073 4.846073 9 C 4.844164 6.032627 6.944037 6.174865 6.174865 10 C 6.092802 7.159182 8.131861 7.207505 7.207505 11 C 6.409318 7.231489 8.279177 7.155932 7.155932 12 C 5.600009 6.200909 7.281846 6.052075 6.052075 13 C 4.206172 4.854324 5.923592 4.772776 4.772776 14 H 3.781448 4.120333 5.214045 3.953439 3.953439 15 H 6.217465 6.593956 7.689273 6.345989 6.345989 16 H 7.479960 8.252556 9.313027 8.136585 8.136585 17 H 6.992412 8.138386 9.077914 8.215931 8.215931 18 H 4.934746 6.283831 7.084851 6.527547 6.527547 19 O 2.661083 4.147802 4.775826 4.576015 4.576015 20 H 1.094837 2.179548 2.520635 3.087748 2.529600 21 H 1.094837 2.179548 2.520635 2.529600 3.087748 6 7 8 9 10 6 O 0.000000 7 C 1.352687 0.000000 8 C 2.366240 1.491270 0.000000 9 C 3.645058 2.477017 1.401476 0.000000 10 C 4.787428 3.766147 2.421237 1.392603 0.000000 11 C 4.991628 4.284558 2.794130 2.415978 1.397489 12 C 4.155673 3.804666 2.419960 2.793197 2.420986 13 C 2.761984 2.535979 1.401843 2.425291 2.797048 14 H 2.421562 2.754330 2.153998 3.405230 3.881248 15 H 4.800242 4.684088 3.404193 3.879785 3.405880 16 H 6.053656 5.371360 3.881014 3.400548 2.156978 17 H 5.751664 4.627952 3.405475 2.151459 1.086518 18 H 3.969612 2.640720 2.143786 1.085069 2.165019 19 O 2.259792 1.216240 2.398014 2.840536 4.232309 20 H 2.074720 2.632132 4.017682 5.012343 6.307632 21 H 2.074720 2.632132 4.017682 5.012343 6.307632 11 12 13 14 15 11 C 0.000000 12 C 1.397089 0.000000 13 C 2.418706 1.393877 0.000000 14 H 3.404649 2.157531 1.084229 0.000000 15 H 2.157247 1.086588 2.151458 2.484987 0.000000 16 H 1.086884 2.156210 3.402568 4.302367 2.484081 17 H 2.158071 3.406082 3.883566 4.967764 4.304076 18 H 3.408347 3.878035 3.399295 4.287737 4.964609 19 O 5.048092 4.816470 3.655926 3.967797 5.771050 20 H 6.748987 6.051955 4.685650 4.378561 6.732513 21 H 6.748987 6.051955 4.685650 4.378561 6.732513 16 17 18 19 20 16 H 0.000000 17 H 2.485883 0.000000 18 H 4.309271 2.498309 0.000000 19 O 6.113847 4.889005 2.503441 0.000000 20 H 7.823357 7.137029 4.960408 2.610906 0.000000 21 H 7.823357 7.137029 4.960408 2.610906 1.765680 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.059353 2.821247 0.000000 2 6 0 -0.124463 4.016106 0.000000 3 1 0 -0.707311 4.943656 0.000000 4 1 0 0.516096 4.012200 0.887849 5 1 0 0.516096 4.012200 -0.887849 6 8 0 -0.241915 1.630032 0.000000 7 6 0 -0.912820 0.455447 0.000000 8 6 0 -0.000000 -0.723810 -0.000000 9 6 0 -0.580894 -1.999230 -0.000000 10 6 0 0.225630 -3.134511 -0.000000 11 6 0 1.616879 -3.002595 -0.000000 12 6 0 2.199569 -1.732820 -0.000000 13 6 0 1.395821 -0.594013 -0.000000 14 1 0 1.840839 0.394679 -0.000000 15 1 0 3.281303 -1.630222 -0.000000 16 1 0 2.246528 -3.888518 -0.000000 17 1 0 -0.228402 -4.121616 -0.000000 18 1 0 -1.663215 -2.076412 0.000000 19 8 0 -2.126943 0.383704 0.000000 20 1 0 -1.706644 2.804608 -0.882840 21 1 0 -1.706644 2.804608 0.882840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7544239 0.6049099 0.4990802 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.3103853316 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.67D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/556255/Gau-3129.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000302 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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) = -499.447760685 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0095 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 0.000103737 -0.000000000 0.000009260 2 6 -0.000035264 0.000000000 -0.000022828 3 1 -0.000004133 -0.000000000 -0.000010055 4 1 -0.000000716 0.000002011 0.000011533 5 1 -0.000000716 -0.000002011 0.000011533 6 8 0.000007714 0.000000000 0.000009202 7 6 0.000027499 0.000000000 0.000041368 8 6 -0.000032850 0.000000000 -0.000025593 9 6 -0.000070118 0.000000000 -0.000039247 10 6 0.000050742 -0.000000000 0.000038888 11 6 0.000026165 0.000000000 0.000054744 12 6 -0.000036589 -0.000000000 -0.000058466 13 6 0.000039244 -0.000000000 0.000001191 14 1 -0.000018326 -0.000000000 -0.000023932 15 1 0.000000596 -0.000000000 -0.000004089 16 1 0.000003206 -0.000000000 -0.000001346 17 1 -0.000006916 0.000000000 0.000002251 18 1 -0.000000891 0.000000000 0.000017243 19 8 0.000007930 -0.000000000 0.000006621 20 1 -0.000030158 0.000009414 -0.000009139 21 1 -0.000030158 -0.000009414 -0.000009139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103737 RMS 0.000025645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072151 RMS 0.000016046 Search for a local minimum. Step number 6 out of a maximum of 107 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= -5.72D-07 DEPred=-6.40D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 2.14D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00280 0.00369 0.00369 Eigenvalues --- 0.01292 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.05074 Eigenvalues --- 0.05425 0.05581 0.05696 0.10314 0.13492 Eigenvalues --- 0.14605 0.15937 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16403 0.21374 0.22000 Eigenvalues --- 0.22361 0.22531 0.23810 0.24488 0.25662 Eigenvalues --- 0.26832 0.28222 0.31953 0.34490 0.34747 Eigenvalues --- 0.34794 0.34808 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35114 0.36550 0.38251 Eigenvalues --- 0.38315 0.40814 0.41370 0.41735 0.43514 Eigenvalues --- 0.47389 0.83415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.36209852D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01788 -0.03329 0.01540 Iteration 1 RMS(Cart)= 0.00020833 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86697 -0.00001 0.00002 -0.00008 -0.00006 2.86692 R2 2.73011 -0.00000 -0.00004 0.00010 0.00006 2.73018 R3 2.06894 -0.00002 -0.00001 -0.00004 -0.00005 2.06889 R4 2.06894 -0.00002 -0.00001 -0.00004 -0.00005 2.06889 R5 2.07014 -0.00001 -0.00001 -0.00000 -0.00001 2.07013 R6 2.06889 0.00001 0.00000 0.00001 0.00001 2.06890 R7 2.06889 0.00001 0.00000 0.00001 0.00001 2.06890 R8 2.55621 -0.00001 0.00001 -0.00010 -0.00008 2.55613 R9 2.81809 0.00006 -0.00003 0.00018 0.00015 2.81824 R10 2.29836 0.00000 0.00001 0.00002 0.00003 2.29839 R11 2.64841 -0.00000 -0.00001 0.00006 0.00004 2.64845 R12 2.64910 -0.00001 -0.00000 -0.00004 -0.00004 2.64906 R13 2.63164 -0.00006 -0.00001 -0.00011 -0.00012 2.63152 R14 2.05048 -0.00001 -0.00000 -0.00003 -0.00003 2.05045 R15 2.64087 -0.00002 -0.00001 -0.00000 -0.00001 2.64086 R16 2.05322 -0.00000 -0.00000 0.00000 0.00000 2.05322 R17 2.64012 -0.00007 -0.00001 -0.00014 -0.00015 2.63997 R18 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R19 2.63405 0.00001 -0.00001 0.00008 0.00007 2.63412 R20 2.05335 -0.00000 -0.00000 -0.00000 -0.00000 2.05335 R21 2.04890 -0.00003 -0.00000 -0.00005 -0.00005 2.04884 A1 1.87624 -0.00003 -0.00002 -0.00010 -0.00012 1.87612 A2 1.95659 0.00002 0.00002 0.00016 0.00019 1.95677 A3 1.95659 0.00002 0.00002 0.00016 0.00019 1.95677 A4 1.89863 -0.00001 -0.00002 -0.00017 -0.00019 1.89844 A5 1.89863 -0.00001 -0.00002 -0.00017 -0.00019 1.89844 A6 1.87596 -0.00000 0.00001 0.00009 0.00010 1.87606 A7 1.91664 -0.00002 -0.00002 -0.00006 -0.00008 1.91656 A8 1.93664 0.00001 0.00001 0.00009 0.00010 1.93674 A9 1.93664 0.00001 0.00001 0.00009 0.00010 1.93674 A10 1.89053 -0.00000 0.00000 -0.00006 -0.00006 1.89048 A11 1.89053 -0.00000 0.00000 -0.00006 -0.00006 1.89048 A12 1.89159 -0.00001 -0.00001 -0.00002 -0.00002 1.89157 A13 2.02121 -0.00004 0.00000 -0.00015 -0.00015 2.02106 A14 1.96391 0.00004 -0.00007 0.00021 0.00014 1.96405 A15 2.14878 -0.00003 0.00009 -0.00017 -0.00008 2.14870 A16 2.17050 -0.00001 -0.00002 -0.00004 -0.00006 2.17044 A17 2.05549 0.00001 0.00001 0.00004 0.00005 2.05554 A18 2.13680 0.00001 -0.00002 0.00001 -0.00000 2.13679 A19 2.09090 -0.00002 0.00001 -0.00005 -0.00005 2.09085 A20 2.09653 0.00000 -0.00001 0.00001 0.00000 2.09653 A21 2.06937 -0.00001 0.00001 -0.00011 -0.00011 2.06926 A22 2.11729 0.00001 -0.00000 0.00011 0.00010 2.11739 A23 2.09394 0.00001 0.00000 0.00003 0.00003 2.09398 A24 2.09280 0.00000 0.00000 0.00003 0.00003 2.09283 A25 2.09644 -0.00001 -0.00000 -0.00006 -0.00006 2.09638 A26 2.09556 0.00001 0.00000 0.00001 0.00001 2.09557 A27 2.09415 -0.00001 -0.00000 -0.00000 -0.00001 2.09414 A28 2.09348 -0.00000 0.00000 -0.00001 -0.00001 2.09347 A29 2.09677 -0.00001 -0.00000 -0.00002 -0.00002 2.09675 A30 2.09558 0.00000 -0.00000 0.00001 0.00000 2.09559 A31 2.09083 0.00001 0.00001 0.00001 0.00002 2.09085 A32 2.09267 0.00001 -0.00000 0.00002 0.00002 2.09269 A33 2.08646 0.00001 -0.00000 0.00009 0.00009 2.08655 A34 2.10405 -0.00002 0.00001 -0.00011 -0.00011 2.10394 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05203 -0.00000 -0.00000 -0.00005 -0.00006 -1.05209 D3 1.05203 0.00000 0.00000 0.00005 0.00006 1.05209 D4 1.05588 0.00001 0.00002 0.00017 0.00020 1.05608 D5 -3.13774 0.00001 0.00002 0.00012 0.00014 -3.13760 D6 -1.03368 0.00002 0.00002 0.00023 0.00025 -1.03343 D7 -1.05588 -0.00001 -0.00002 -0.00017 -0.00020 -1.05608 D8 1.03368 -0.00002 -0.00002 -0.00023 -0.00025 1.03343 D9 3.13774 -0.00001 -0.00002 -0.00012 -0.00014 3.13760 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01927 0.00001 0.00001 0.00004 0.00005 -1.01923 D12 1.01927 -0.00001 -0.00001 -0.00004 -0.00005 1.01923 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.681231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4447 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3527 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4913 -DE/DX = 0.0001 ! ! R10 R(7,19) 1.2162 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4015 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4018 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3926 -DE/DX = -0.0001 ! ! R14 R(9,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3975 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0865 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3971 -DE/DX = -0.0001 ! ! R18 R(11,16) 1.0869 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3939 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0866 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.5007 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.1042 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.1042 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.7833 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.7833 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.4848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8153 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.961 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.961 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3196 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3196 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3801 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.8069 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.5235 -DE/DX = 0.0 ! ! A15 A(6,7,19) 123.116 -DE/DX = 0.0 ! ! A16 A(8,7,19) 124.3605 -DE/DX = 0.0 ! ! A17 A(7,8,9) 117.7708 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.4295 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.7997 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.1223 -DE/DX = 0.0 ! ! A21 A(8,9,18) 118.566 -DE/DX = 0.0 ! ! A22 A(10,9,18) 121.3117 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.9742 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.9086 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.1172 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.0665 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.9859 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9476 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.1363 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.0681 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.7957 -DE/DX = 0.0 ! ! A32 A(8,13,12) 119.9011 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.5455 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5534 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2769 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 60.4976 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -179.7793 -DE/DX = 0.0 ! ! D6 D(20,1,2,5) -59.2256 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.4976 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 59.2256 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) 179.7793 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) -58.4 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) 58.4 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,19) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(19,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(19,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134897 -0.000000 -0.135366 2 6 0 -0.202664 0.000000 1.380257 3 1 0 0.810330 -0.000000 1.797274 4 1 0 -0.726548 0.887849 1.748873 5 1 0 -0.726548 -0.887849 1.748873 6 8 0 -1.491959 -0.000000 -0.630927 7 6 0 -1.627391 -0.000000 -1.976818 8 6 0 -3.055184 -0.000000 -2.407278 9 6 0 -3.322440 -0.000000 -3.783036 10 6 0 -4.638149 -0.000000 -4.239384 11 6 0 -5.694495 0.000000 -3.324447 12 6 0 -5.431978 0.000000 -1.952243 13 6 0 -4.116482 0.000000 -1.491413 14 1 0 -3.905004 0.000000 -0.428008 15 1 0 -6.253297 0.000000 -1.240831 16 1 0 -6.721439 0.000000 -3.680401 17 1 0 -4.841366 -0.000000 -5.306728 18 1 0 -2.485890 -0.000000 -4.474093 19 8 0 -0.680356 -0.000000 -2.739946 20 1 0 0.382542 -0.882840 -0.524620 21 1 0 0.382542 0.882840 -0.524620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517137 0.000000 3 H 2.151408 1.095473 0.000000 4 H 2.165337 1.094809 1.775559 0.000000 5 H 2.165337 1.094809 1.775559 1.775697 0.000000 6 O 1.444714 2.388963 3.346147 2.652844 2.652844 7 C 2.370334 3.646889 4.492912 3.934536 3.934536 8 C 3.699954 4.741549 5.711432 4.846073 4.846073 9 C 4.844164 6.032627 6.944037 6.174865 6.174865 10 C 6.092802 7.159182 8.131861 7.207505 7.207505 11 C 6.409318 7.231489 8.279177 7.155932 7.155932 12 C 5.600009 6.200909 7.281846 6.052075 6.052075 13 C 4.206172 4.854324 5.923592 4.772776 4.772776 14 H 3.781448 4.120333 5.214045 3.953439 3.953439 15 H 6.217465 6.593956 7.689273 6.345989 6.345989 16 H 7.479960 8.252556 9.313027 8.136585 8.136585 17 H 6.992412 8.138386 9.077914 8.215931 8.215931 18 H 4.934746 6.283831 7.084851 6.527547 6.527547 19 O 2.661083 4.147802 4.775826 4.576015 4.576015 20 H 1.094837 2.179548 2.520635 3.087748 2.529600 21 H 1.094837 2.179548 2.520635 2.529600 3.087748 6 7 8 9 10 6 O 0.000000 7 C 1.352687 0.000000 8 C 2.366240 1.491270 0.000000 9 C 3.645058 2.477017 1.401476 0.000000 10 C 4.787428 3.766147 2.421237 1.392603 0.000000 11 C 4.991628 4.284558 2.794130 2.415978 1.397489 12 C 4.155673 3.804666 2.419960 2.793197 2.420986 13 C 2.761984 2.535979 1.401843 2.425291 2.797048 14 H 2.421562 2.754330 2.153998 3.405230 3.881248 15 H 4.800242 4.684088 3.404193 3.879785 3.405880 16 H 6.053656 5.371360 3.881014 3.400548 2.156978 17 H 5.751664 4.627952 3.405475 2.151459 1.086518 18 H 3.969612 2.640720 2.143786 1.085069 2.165019 19 O 2.259792 1.216240 2.398014 2.840536 4.232309 20 H 2.074720 2.632132 4.017682 5.012343 6.307632 21 H 2.074720 2.632132 4.017682 5.012343 6.307632 11 12 13 14 15 11 C 0.000000 12 C 1.397089 0.000000 13 C 2.418706 1.393877 0.000000 14 H 3.404649 2.157531 1.084229 0.000000 15 H 2.157247 1.086588 2.151458 2.484987 0.000000 16 H 1.086884 2.156210 3.402568 4.302367 2.484081 17 H 2.158071 3.406082 3.883566 4.967764 4.304076 18 H 3.408347 3.878035 3.399295 4.287737 4.964609 19 O 5.048092 4.816470 3.655926 3.967797 5.771050 20 H 6.748987 6.051955 4.685650 4.378561 6.732513 21 H 6.748987 6.051955 4.685650 4.378561 6.732513 16 17 18 19 20 16 H 0.000000 17 H 2.485883 0.000000 18 H 4.309271 2.498309 0.000000 19 O 6.113847 4.889005 2.503441 0.000000 20 H 7.823357 7.137029 4.960408 2.610906 0.000000 21 H 7.823357 7.137029 4.960408 2.610906 1.765680 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.059353 2.821247 0.000000 2 6 0 -0.124463 4.016106 0.000000 3 1 0 -0.707311 4.943656 0.000000 4 1 0 0.516096 4.012200 0.887849 5 1 0 0.516096 4.012200 -0.887849 6 8 0 -0.241915 1.630032 0.000000 7 6 0 -0.912820 0.455447 0.000000 8 6 0 0.000000 -0.723810 -0.000000 9 6 0 -0.580894 -1.999230 -0.000000 10 6 0 0.225630 -3.134511 -0.000000 11 6 0 1.616879 -3.002595 -0.000000 12 6 0 2.199569 -1.732820 -0.000000 13 6 0 1.395821 -0.594013 -0.000000 14 1 0 1.840839 0.394679 -0.000000 15 1 0 3.281303 -1.630222 -0.000000 16 1 0 2.246528 -3.888518 -0.000000 17 1 0 -0.228402 -4.121616 -0.000000 18 1 0 -1.663215 -2.076412 -0.000000 19 8 0 -2.126943 0.383704 0.000000 20 1 0 -1.706644 2.804608 -0.882840 21 1 0 -1.706644 2.804608 0.882840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7544239 0.6049099 0.4990802 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18760 -19.12976 -10.31143 -10.24286 -10.20345 Alpha occ. eigenvalues -- -10.20053 -10.19863 -10.19682 -10.19641 -10.19584 Alpha occ. eigenvalues -- -10.18675 -1.09645 -1.00757 -0.86088 -0.78365 Alpha occ. eigenvalues -- -0.75469 -0.75010 -0.66086 -0.61655 -0.60540 Alpha occ. eigenvalues -- -0.56518 -0.53460 -0.49020 -0.48794 -0.46406 Alpha occ. eigenvalues -- -0.44851 -0.44047 -0.42665 -0.42307 -0.40252 Alpha occ. eigenvalues -- -0.39481 -0.37358 -0.36054 -0.35476 -0.35342 Alpha occ. eigenvalues -- -0.34301 -0.29734 -0.26942 -0.25729 -0.25609 Alpha virt. eigenvalues -- -0.04215 -0.00515 0.06139 0.09128 0.10298 Alpha virt. eigenvalues -- 0.12967 0.14295 0.14851 0.15090 0.16115 Alpha virt. eigenvalues -- 0.17122 0.17252 0.18390 0.19597 0.19623 Alpha virt. eigenvalues -- 0.22752 0.25824 0.28755 0.29739 0.30374 Alpha virt. eigenvalues -- 0.30880 0.37409 0.37962 0.47942 0.50853 Alpha virt. eigenvalues -- 0.52373 0.53310 0.53774 0.54738 0.54779 Alpha virt. eigenvalues -- 0.55107 0.55945 0.58235 0.58720 0.59212 Alpha virt. eigenvalues -- 0.60806 0.60871 0.61778 0.62819 0.65513 Alpha virt. eigenvalues -- 0.66421 0.67359 0.68630 0.73109 0.74864 Alpha virt. eigenvalues -- 0.77631 0.78338 0.82527 0.83199 0.83740 Alpha virt. eigenvalues -- 0.84972 0.85089 0.86521 0.88029 0.90347 Alpha virt. eigenvalues -- 0.90977 0.91525 0.93910 0.94939 0.96334 Alpha virt. eigenvalues -- 0.98884 0.99971 1.00726 1.05803 1.09106 Alpha virt. eigenvalues -- 1.10827 1.11130 1.14625 1.18349 1.24946 Alpha virt. eigenvalues -- 1.25566 1.27591 1.30683 1.33942 1.36118 Alpha virt. eigenvalues -- 1.37984 1.42355 1.42572 1.45438 1.46884 Alpha virt. eigenvalues -- 1.47144 1.48554 1.49894 1.50687 1.61803 Alpha virt. eigenvalues -- 1.67578 1.69998 1.76310 1.76885 1.79719 Alpha virt. eigenvalues -- 1.81023 1.87105 1.87830 1.88935 1.90329 Alpha virt. eigenvalues -- 1.91333 1.94007 1.96459 1.98596 2.01155 Alpha virt. eigenvalues -- 2.05157 2.05530 2.09634 2.12790 2.14028 Alpha virt. eigenvalues -- 2.14099 2.15005 2.15443 2.18983 2.24772 Alpha virt. eigenvalues -- 2.28412 2.30193 2.30830 2.32965 2.33774 Alpha virt. eigenvalues -- 2.37587 2.48079 2.50387 2.56406 2.59386 Alpha virt. eigenvalues -- 2.62159 2.62712 2.63442 2.71246 2.71400 Alpha virt. eigenvalues -- 2.73785 2.74856 2.80429 2.86129 2.94792 Alpha virt. eigenvalues -- 2.98124 3.14710 3.20313 3.42868 3.98319 Alpha virt. eigenvalues -- 4.07970 4.10940 4.11180 4.18325 4.28719 Alpha virt. eigenvalues -- 4.31389 4.39709 4.42175 4.53012 4.71497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809273 0.370781 -0.030175 -0.029414 -0.029414 0.196529 2 C 0.370781 5.095951 0.366154 0.373265 0.373265 -0.044187 3 H -0.030175 0.366154 0.562427 -0.027157 -0.027157 0.002850 4 H -0.029414 0.373265 -0.027157 0.552594 -0.030823 0.000978 5 H -0.029414 0.373265 -0.027157 -0.030823 0.552594 0.000978 6 O 0.196529 -0.044187 0.002850 0.000978 0.000978 8.294016 7 C -0.015801 0.004177 -0.000025 -0.000004 -0.000004 0.255190 8 C 0.007412 -0.000052 0.000003 -0.000026 -0.000026 -0.089470 9 C -0.000148 -0.000001 -0.000000 0.000000 0.000000 0.004648 10 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000051 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000431 13 C -0.000408 -0.000071 0.000001 -0.000007 -0.000007 0.001601 14 H -0.000504 0.000066 -0.000001 0.000085 0.000085 0.012186 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000018 -0.000000 -0.000000 0.000000 0.000000 0.000326 19 O 0.001708 0.000977 0.000018 -0.000011 -0.000011 -0.086745 20 H 0.374875 -0.039102 -0.000125 0.004991 -0.005700 -0.034938 21 H 0.374875 -0.039102 -0.000125 -0.005700 0.004991 -0.034938 7 8 9 10 11 12 1 C -0.015801 0.007412 -0.000148 0.000001 0.000000 -0.000004 2 C 0.004177 -0.000052 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000025 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 5 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 6 O 0.255190 -0.089470 0.004648 -0.000051 -0.000002 0.000431 7 C 4.383368 0.341463 -0.039469 0.005951 0.000502 0.004681 8 C 0.341463 4.898856 0.515736 -0.021086 -0.034463 -0.013922 9 C -0.039469 0.515736 4.997201 0.498687 -0.032591 -0.042373 10 C 0.005951 -0.021086 0.498687 4.902333 0.539643 -0.026292 11 C 0.000502 -0.034463 -0.032591 0.539643 4.852058 0.544013 12 C 0.004681 -0.013922 -0.042373 -0.026292 0.544013 4.893377 13 C -0.041064 0.497471 -0.076330 -0.040695 -0.034927 0.501546 14 H -0.010695 -0.037381 0.005723 0.000265 0.004502 -0.045303 15 H -0.000153 0.003299 0.000834 0.004501 -0.042880 0.358957 16 H 0.000008 0.000586 0.004548 -0.042670 0.360221 -0.042697 17 H -0.000167 0.003416 -0.039460 0.360247 -0.043156 0.004473 18 H -0.009690 -0.040823 0.354331 -0.042969 0.004353 0.000223 19 O 0.533424 -0.079064 0.000113 0.000769 -0.000006 -0.000070 20 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 21 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000408 -0.000504 -0.000000 -0.000000 -0.000000 -0.000018 2 C -0.000071 0.000066 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 6 O 0.001601 0.012186 -0.000002 0.000000 0.000000 0.000326 7 C -0.041064 -0.010695 -0.000153 0.000008 -0.000167 -0.009690 8 C 0.497471 -0.037381 0.003299 0.000586 0.003416 -0.040823 9 C -0.076330 0.005723 0.000834 0.004548 -0.039460 0.354331 10 C -0.040695 0.000265 0.004501 -0.042670 0.360247 -0.042969 11 C -0.034927 0.004502 -0.042880 0.360221 -0.043156 0.004353 12 C 0.501546 -0.045303 0.358957 -0.042697 0.004473 0.000223 13 C 5.018745 0.355778 -0.038706 0.004665 0.000846 0.005970 14 H 0.355778 0.565737 -0.005112 -0.000160 0.000016 -0.000159 15 H -0.038706 -0.005112 0.589301 -0.005454 -0.000176 0.000017 16 H 0.004665 -0.000160 -0.005454 0.590253 -0.005427 -0.000154 17 H 0.000846 0.000016 -0.000176 -0.005427 0.586710 -0.004762 18 H 0.005970 -0.000159 0.000017 -0.000154 -0.004762 0.555714 19 O 0.004310 0.000123 0.000000 0.000000 0.000001 0.014679 20 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 21 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 19 20 21 1 C 0.001708 0.374875 0.374875 2 C 0.000977 -0.039102 -0.039102 3 H 0.000018 -0.000125 -0.000125 4 H -0.000011 0.004991 -0.005700 5 H -0.000011 -0.005700 0.004991 6 O -0.086745 -0.034938 -0.034938 7 C 0.533424 -0.003752 -0.003752 8 C -0.079064 -0.000070 -0.000070 9 C 0.000113 -0.000003 -0.000003 10 C 0.000769 -0.000000 -0.000000 11 C -0.000006 -0.000000 -0.000000 12 C -0.000070 0.000001 0.000001 13 C 0.004310 0.000047 0.000047 14 H 0.000123 0.000031 0.000031 15 H 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 18 H 0.014679 -0.000002 -0.000002 19 O 8.090658 0.006504 0.006504 20 H 0.006504 0.582189 -0.045668 21 H 0.006504 -0.045668 0.582189 Mulliken charges: 1 1 C -0.029571 2 C -0.462122 3 H 0.153313 4 H 0.161228 5 H 0.161228 6 O -0.479400 7 C 0.595812 8 C 0.048212 9 C -0.151444 10 C -0.138633 11 C -0.117267 12 C -0.137041 13 C -0.158813 14 H 0.154685 15 H 0.135573 16 H 0.136279 17 H 0.137439 18 H 0.162964 19 O -0.493880 20 H 0.160720 21 H 0.160720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291868 2 C 0.013648 6 O -0.479400 7 C 0.595812 8 C 0.048212 9 C 0.011520 10 C -0.001194 11 C 0.019012 12 C -0.001468 13 C -0.004128 19 O -0.493880 Electronic spatial extent (au): = 2203.5489 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9378 Y= 0.4615 Z= -0.0000 Tot= 1.9920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2004 YY= -50.4688 ZZ= -65.4611 XY= -2.5344 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8236 YY= 9.9080 ZZ= -5.0844 XY= -2.5344 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6256 YYY= 11.9811 ZZZ= 0.0000 XYY= -8.9013 XXY= -3.0453 XXZ= 0.0000 XZZ= -7.2016 YZZ= 12.1076 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.0993 YYYY= -1973.2115 ZZZZ= -76.4546 XXXY= 237.6509 XXXZ= -0.0000 YYYX= 199.9440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.6224 XXZZ= -132.0544 YYZZ= -390.1845 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 89.4655 N-N= 5.713103853316D+02 E-N=-2.305071354252D+03 KE= 4.947628732146D+02 Symmetry A' KE= 4.760247718816D+02 Symmetry A" KE= 1.873810133295D+01 B after Tr= -0.039595 0.000000 -0.017829 Rot= 1.000000 -0.000000 0.000438 -0.000000 Ang= 0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,8,B12,9,A11,10,D10,0 H,13,B13,8,A12,9,D11,0 H,12,B14,13,A13,8,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,11,A15,12,D14,0 H,9,B17,10,A16,11,D15,0 O,7,B18,8,A17,9,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.51713713 B2=1.09547301 B3=1.09480924 B4=1.09480924 B5=1.44471367 B6=1.35268746 B7=1.49127011 B8=1.40147602 B9=1.39260325 B10=1.39748912 B11=1.39708915 B12=1.40184299 B13=1.08422932 B14=1.08658776 B15=1.08688383 B16=1.0865183 B17=1.08506921 B18=1.21624044 B19=1.09483723 B20=1.09483723 A1=109.81529628 A2=110.96104068 A3=110.96104068 A4=107.50066418 A5=115.80691407 A6=112.52349573 A7=117.77079735 A8=120.1222883 A9=119.97420333 A10=120.06649958 A11=119.79965927 A12=119.54550872 A13=119.79567571 A14=119.98594805 A15=120.11715495 A16=121.31171526 A17=124.36048775 A18=112.10415074 A19=112.10415074 D1=119.7231264 D2=-119.7231264 D3=180. D4=180. D5=180. D6=180. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=180. D16=0. D17=60.49756478 D18=-60.49756478 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H10O2\BESSELMAN\24-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10O2 ethyl benzo ate\\0,1\C,-0.1348974626,-0.0000000038,-0.1353661916\C,-0.2026644574,0 .0000000018,1.3802566878\H,0.8103297807,-0.0000000007,1.797274419\H,-0 .7265476407,0.8878487453,1.7488734159\H,-0.7265476477,-0.887848735,1.7 488734222\O,-1.4919592564,-0.0000000002,-0.6309273627\C,-1.6273914505, -0.0000000045,-1.9768179513\C,-3.0551835512,-0.0000000004,-2.407278460 5\C,-3.3224400344,-0.0000000042,-3.7830360773\C,-4.6381492765,-0.00000 00006,-4.2393835255\C,-5.6944951646,0.0000000068,-3.3244468031\C,-5.43 19777282,0.0000000106,-1.9522432137\C,-4.1164822337,0.000000007,-1.491 4133667\H,-3.9050044884,0.00000001,-0.4280082834\H,-6.253297358,0.0000 000163,-1.2408312222\H,-6.7214385885,0.0000000095,-3.680401396\H,-4.84 1365912,-0.0000000036,-5.3067283694\H,-2.4858902642,-0.0000000099,-4.4 74093003\O,-0.6803562649,-0.0000000109,-2.7399464812\H,0.382542364,-0. 8828399172,-0.524619683\H,0.3825423709,0.8828399027,-0.5246196892\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-499.4477607\RMSD=3.752e-09\RMSF=2 .565e-05\Dipole=-0.5154416,0.,0.5903462\Quadrupole=1.8848157,-3.780103 4,1.8952877,0.,5.7913821,0.\PG=CS [SG(C9H6O2),X(H4)]\\@ The archive entry for this job was punched. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 14 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 05:59:12 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556255/Gau-3129.chk" ---------------------- C9H10O2 ethyl benzoate ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1348974626,-0.0000000038,-0.1353661916 C,0,-0.2026644574,0.0000000018,1.3802566878 H,0,0.8103297807,-0.0000000007,1.797274419 H,0,-0.7265476407,0.8878487453,1.7488734159 H,0,-0.7265476477,-0.887848735,1.7488734222 O,0,-1.4919592564,-0.0000000002,-0.6309273627 C,0,-1.6273914505,-0.0000000045,-1.9768179513 C,0,-3.0551835512,-0.0000000004,-2.4072784605 C,0,-3.3224400344,-0.0000000042,-3.7830360773 C,0,-4.6381492765,-0.0000000006,-4.2393835255 C,0,-5.6944951646,0.0000000068,-3.3244468031 C,0,-5.4319777282,0.0000000106,-1.9522432137 C,0,-4.1164822337,0.000000007,-1.4914133667 H,0,-3.9050044884,0.00000001,-0.4280082834 H,0,-6.253297358,0.0000000163,-1.2408312222 H,0,-6.7214385885,0.0000000095,-3.680401396 H,0,-4.841365912,-0.0000000036,-5.3067283694 H,0,-2.4858902642,-0.0000000099,-4.474093003 O,0,-0.6803562649,-0.0000000109,-2.7399464812 H,0,0.382542364,-0.8828399172,-0.524619683 H,0,0.3825423709,0.8828399027,-0.5246196892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4447 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3527 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4913 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.2162 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.4015 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4018 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3926 calculate D2E/DX2 analytically ! ! R14 R(9,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0865 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3971 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3939 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0866 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.5007 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 112.1042 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 112.1042 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 108.7833 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 108.7833 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.4848 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8153 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.961 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.961 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.3196 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.3196 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.3801 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.8069 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 112.5235 calculate D2E/DX2 analytically ! ! A15 A(6,7,19) 123.116 calculate D2E/DX2 analytically ! ! A16 A(8,7,19) 124.3605 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 117.7708 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 122.4295 calculate D2E/DX2 analytically ! ! A19 A(9,8,13) 119.7997 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 120.1223 calculate D2E/DX2 analytically ! ! A21 A(8,9,18) 118.566 calculate D2E/DX2 analytically ! ! A22 A(10,9,18) 121.3117 calculate D2E/DX2 analytically ! ! A23 A(9,10,11) 119.9742 calculate D2E/DX2 analytically ! ! A24 A(9,10,17) 119.9086 calculate D2E/DX2 analytically ! ! A25 A(11,10,17) 120.1172 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 120.0665 calculate D2E/DX2 analytically ! ! A27 A(10,11,16) 119.9859 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 119.9476 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.1363 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 120.0681 calculate D2E/DX2 analytically ! ! A31 A(13,12,15) 119.7957 calculate D2E/DX2 analytically ! ! A32 A(8,13,12) 119.9011 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 119.5455 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.5534 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.2769 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.2769 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 60.4976 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,4) -179.7793 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,5) -59.2256 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -60.4976 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,4) 59.2256 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,5) 179.7793 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(20,1,6,7) -58.4 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) 58.4 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,19) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(19,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(19,7,8,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(13,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D25 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D29 D(18,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(18,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D33 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D42 D(15,12,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134897 -0.000000 -0.135366 2 6 0 -0.202664 0.000000 1.380257 3 1 0 0.810330 -0.000000 1.797274 4 1 0 -0.726548 0.887849 1.748873 5 1 0 -0.726548 -0.887849 1.748873 6 8 0 -1.491959 -0.000000 -0.630927 7 6 0 -1.627391 -0.000000 -1.976818 8 6 0 -3.055184 -0.000000 -2.407278 9 6 0 -3.322440 -0.000000 -3.783036 10 6 0 -4.638149 -0.000000 -4.239384 11 6 0 -5.694495 0.000000 -3.324447 12 6 0 -5.431978 0.000000 -1.952243 13 6 0 -4.116482 0.000000 -1.491413 14 1 0 -3.905004 0.000000 -0.428008 15 1 0 -6.253297 0.000000 -1.240831 16 1 0 -6.721439 0.000000 -3.680401 17 1 0 -4.841366 -0.000000 -5.306728 18 1 0 -2.485890 -0.000000 -4.474093 19 8 0 -0.680356 -0.000000 -2.739946 20 1 0 0.382542 -0.882840 -0.524620 21 1 0 0.382542 0.882840 -0.524620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517137 0.000000 3 H 2.151408 1.095473 0.000000 4 H 2.165337 1.094809 1.775559 0.000000 5 H 2.165337 1.094809 1.775559 1.775697 0.000000 6 O 1.444714 2.388963 3.346147 2.652844 2.652844 7 C 2.370334 3.646889 4.492912 3.934536 3.934536 8 C 3.699954 4.741549 5.711432 4.846073 4.846073 9 C 4.844164 6.032627 6.944037 6.174865 6.174865 10 C 6.092802 7.159182 8.131861 7.207505 7.207505 11 C 6.409318 7.231489 8.279177 7.155932 7.155932 12 C 5.600009 6.200909 7.281846 6.052075 6.052075 13 C 4.206172 4.854324 5.923592 4.772776 4.772776 14 H 3.781448 4.120333 5.214045 3.953439 3.953439 15 H 6.217465 6.593956 7.689273 6.345989 6.345989 16 H 7.479960 8.252556 9.313027 8.136585 8.136585 17 H 6.992412 8.138386 9.077914 8.215931 8.215931 18 H 4.934746 6.283831 7.084851 6.527547 6.527547 19 O 2.661083 4.147802 4.775826 4.576015 4.576015 20 H 1.094837 2.179548 2.520635 3.087748 2.529600 21 H 1.094837 2.179548 2.520635 2.529600 3.087748 6 7 8 9 10 6 O 0.000000 7 C 1.352687 0.000000 8 C 2.366240 1.491270 0.000000 9 C 3.645058 2.477017 1.401476 0.000000 10 C 4.787428 3.766147 2.421237 1.392603 0.000000 11 C 4.991628 4.284558 2.794130 2.415978 1.397489 12 C 4.155673 3.804666 2.419960 2.793197 2.420986 13 C 2.761984 2.535979 1.401843 2.425291 2.797048 14 H 2.421562 2.754330 2.153998 3.405230 3.881248 15 H 4.800242 4.684088 3.404193 3.879785 3.405880 16 H 6.053656 5.371360 3.881014 3.400548 2.156978 17 H 5.751664 4.627952 3.405475 2.151459 1.086518 18 H 3.969612 2.640720 2.143786 1.085069 2.165019 19 O 2.259792 1.216240 2.398014 2.840536 4.232309 20 H 2.074720 2.632132 4.017682 5.012343 6.307632 21 H 2.074720 2.632132 4.017682 5.012343 6.307632 11 12 13 14 15 11 C 0.000000 12 C 1.397089 0.000000 13 C 2.418706 1.393877 0.000000 14 H 3.404649 2.157531 1.084229 0.000000 15 H 2.157247 1.086588 2.151458 2.484987 0.000000 16 H 1.086884 2.156210 3.402568 4.302367 2.484081 17 H 2.158071 3.406082 3.883566 4.967764 4.304076 18 H 3.408347 3.878035 3.399295 4.287737 4.964609 19 O 5.048092 4.816470 3.655926 3.967797 5.771050 20 H 6.748987 6.051955 4.685650 4.378561 6.732513 21 H 6.748987 6.051955 4.685650 4.378561 6.732513 16 17 18 19 20 16 H 0.000000 17 H 2.485883 0.000000 18 H 4.309271 2.498309 0.000000 19 O 6.113847 4.889005 2.503441 0.000000 20 H 7.823357 7.137029 4.960408 2.610906 0.000000 21 H 7.823357 7.137029 4.960408 2.610906 1.765680 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 -1.059353 2.821247 -0.000000 2 6 0 -0.124463 4.016106 -0.000000 3 1 0 -0.707311 4.943656 -0.000000 4 1 0 0.516096 4.012200 0.887849 5 1 0 0.516096 4.012200 -0.887849 6 8 0 -0.241915 1.630032 -0.000000 7 6 0 -0.912820 0.455447 -0.000000 8 6 0 0.000000 -0.723810 0.000000 9 6 0 -0.580894 -1.999230 0.000000 10 6 0 0.225630 -3.134511 0.000000 11 6 0 1.616879 -3.002595 0.000000 12 6 0 2.199569 -1.732820 0.000000 13 6 0 1.395821 -0.594013 0.000000 14 1 0 1.840839 0.394679 0.000000 15 1 0 3.281303 -1.630222 0.000000 16 1 0 2.246528 -3.888518 0.000000 17 1 0 -0.228402 -4.121616 0.000000 18 1 0 -1.663215 -2.076412 -0.000000 19 8 0 -2.126943 0.383704 -0.000000 20 1 0 -1.706644 2.804608 -0.882840 21 1 0 -1.706644 2.804608 0.882840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7544239 0.6049099 0.4990802 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.3103853316 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.67D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/556255/Gau-3129.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=226172122. 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) = -499.447760685 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10713404D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=226180974. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 9.67D-15 1.67D-09 XBig12= 1.32D+02 6.84D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.67D-15 1.67D-09 XBig12= 2.95D+01 1.37D+00. 60 vectors produced by pass 2 Test12= 9.67D-15 1.67D-09 XBig12= 2.31D-01 6.65D-02. 60 vectors produced by pass 3 Test12= 9.67D-15 1.67D-09 XBig12= 7.27D-04 4.23D-03. 60 vectors produced by pass 4 Test12= 9.67D-15 1.67D-09 XBig12= 6.71D-07 1.10D-04. 43 vectors produced by pass 5 Test12= 9.67D-15 1.67D-09 XBig12= 5.66D-10 3.11D-06. 5 vectors produced by pass 6 Test12= 9.67D-15 1.67D-09 XBig12= 5.00D-13 6.97D-08. 1 vectors produced by pass 7 Test12= 9.67D-15 1.67D-09 XBig12= 3.81D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 60 vectors. Isotropic polarizability for W= 0.000000 96.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18760 -19.12976 -10.31143 -10.24286 -10.20345 Alpha occ. eigenvalues -- -10.20053 -10.19863 -10.19682 -10.19641 -10.19584 Alpha occ. eigenvalues -- -10.18675 -1.09645 -1.00757 -0.86088 -0.78365 Alpha occ. eigenvalues -- -0.75469 -0.75010 -0.66086 -0.61655 -0.60540 Alpha occ. eigenvalues -- -0.56518 -0.53460 -0.49020 -0.48794 -0.46406 Alpha occ. eigenvalues -- -0.44851 -0.44047 -0.42665 -0.42307 -0.40252 Alpha occ. eigenvalues -- -0.39481 -0.37358 -0.36054 -0.35476 -0.35342 Alpha occ. eigenvalues -- -0.34301 -0.29734 -0.26942 -0.25729 -0.25609 Alpha virt. eigenvalues -- -0.04215 -0.00515 0.06139 0.09128 0.10298 Alpha virt. eigenvalues -- 0.12967 0.14295 0.14851 0.15090 0.16115 Alpha virt. eigenvalues -- 0.17122 0.17252 0.18390 0.19597 0.19623 Alpha virt. eigenvalues -- 0.22752 0.25824 0.28755 0.29739 0.30374 Alpha virt. eigenvalues -- 0.30880 0.37409 0.37962 0.47942 0.50853 Alpha virt. eigenvalues -- 0.52373 0.53310 0.53774 0.54738 0.54779 Alpha virt. eigenvalues -- 0.55107 0.55945 0.58235 0.58720 0.59212 Alpha virt. eigenvalues -- 0.60806 0.60871 0.61778 0.62819 0.65513 Alpha virt. eigenvalues -- 0.66421 0.67359 0.68630 0.73109 0.74864 Alpha virt. eigenvalues -- 0.77631 0.78338 0.82527 0.83199 0.83740 Alpha virt. eigenvalues -- 0.84972 0.85089 0.86521 0.88029 0.90347 Alpha virt. eigenvalues -- 0.90977 0.91525 0.93910 0.94939 0.96334 Alpha virt. eigenvalues -- 0.98884 0.99971 1.00726 1.05803 1.09106 Alpha virt. eigenvalues -- 1.10827 1.11130 1.14625 1.18349 1.24946 Alpha virt. eigenvalues -- 1.25566 1.27591 1.30683 1.33942 1.36118 Alpha virt. eigenvalues -- 1.37984 1.42355 1.42572 1.45438 1.46884 Alpha virt. eigenvalues -- 1.47144 1.48554 1.49894 1.50687 1.61803 Alpha virt. eigenvalues -- 1.67578 1.69998 1.76310 1.76885 1.79719 Alpha virt. eigenvalues -- 1.81023 1.87105 1.87830 1.88935 1.90329 Alpha virt. eigenvalues -- 1.91333 1.94007 1.96459 1.98596 2.01155 Alpha virt. eigenvalues -- 2.05157 2.05530 2.09634 2.12790 2.14028 Alpha virt. eigenvalues -- 2.14099 2.15005 2.15443 2.18983 2.24772 Alpha virt. eigenvalues -- 2.28412 2.30193 2.30830 2.32965 2.33774 Alpha virt. eigenvalues -- 2.37587 2.48079 2.50387 2.56406 2.59386 Alpha virt. eigenvalues -- 2.62159 2.62712 2.63442 2.71246 2.71400 Alpha virt. eigenvalues -- 2.73785 2.74856 2.80429 2.86129 2.94792 Alpha virt. eigenvalues -- 2.98124 3.14710 3.20313 3.42868 3.98319 Alpha virt. eigenvalues -- 4.07970 4.10940 4.11180 4.18325 4.28719 Alpha virt. eigenvalues -- 4.31389 4.39709 4.42175 4.53012 4.71497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809273 0.370781 -0.030175 -0.029414 -0.029414 0.196529 2 C 0.370781 5.095950 0.366154 0.373265 0.373265 -0.044187 3 H -0.030175 0.366154 0.562427 -0.027157 -0.027157 0.002850 4 H -0.029414 0.373265 -0.027157 0.552594 -0.030823 0.000978 5 H -0.029414 0.373265 -0.027157 -0.030823 0.552594 0.000978 6 O 0.196529 -0.044187 0.002850 0.000978 0.000978 8.294016 7 C -0.015801 0.004177 -0.000025 -0.000004 -0.000004 0.255190 8 C 0.007412 -0.000052 0.000003 -0.000026 -0.000026 -0.089470 9 C -0.000148 -0.000001 -0.000000 0.000000 0.000000 0.004648 10 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000051 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000431 13 C -0.000408 -0.000071 0.000001 -0.000007 -0.000007 0.001601 14 H -0.000504 0.000066 -0.000001 0.000085 0.000085 0.012186 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000018 -0.000000 -0.000000 0.000000 0.000000 0.000326 19 O 0.001708 0.000977 0.000018 -0.000011 -0.000011 -0.086745 20 H 0.374875 -0.039102 -0.000125 0.004991 -0.005700 -0.034938 21 H 0.374875 -0.039102 -0.000125 -0.005700 0.004991 -0.034938 7 8 9 10 11 12 1 C -0.015801 0.007412 -0.000148 0.000001 0.000000 -0.000004 2 C 0.004177 -0.000052 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000025 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 5 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 6 O 0.255190 -0.089470 0.004648 -0.000051 -0.000002 0.000431 7 C 4.383368 0.341462 -0.039469 0.005951 0.000502 0.004681 8 C 0.341462 4.898857 0.515735 -0.021086 -0.034463 -0.013922 9 C -0.039469 0.515735 4.997201 0.498687 -0.032591 -0.042373 10 C 0.005951 -0.021086 0.498687 4.902333 0.539643 -0.026292 11 C 0.000502 -0.034463 -0.032591 0.539643 4.852058 0.544013 12 C 0.004681 -0.013922 -0.042373 -0.026292 0.544013 4.893377 13 C -0.041064 0.497471 -0.076330 -0.040695 -0.034927 0.501546 14 H -0.010695 -0.037381 0.005723 0.000265 0.004502 -0.045303 15 H -0.000153 0.003299 0.000834 0.004501 -0.042880 0.358957 16 H 0.000008 0.000586 0.004548 -0.042670 0.360221 -0.042697 17 H -0.000167 0.003416 -0.039460 0.360247 -0.043156 0.004473 18 H -0.009690 -0.040823 0.354331 -0.042969 0.004353 0.000223 19 O 0.533424 -0.079064 0.000113 0.000769 -0.000006 -0.000070 20 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 21 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000408 -0.000504 -0.000000 -0.000000 -0.000000 -0.000018 2 C -0.000071 0.000066 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 6 O 0.001601 0.012186 -0.000002 0.000000 0.000000 0.000326 7 C -0.041064 -0.010695 -0.000153 0.000008 -0.000167 -0.009690 8 C 0.497471 -0.037381 0.003299 0.000586 0.003416 -0.040823 9 C -0.076330 0.005723 0.000834 0.004548 -0.039460 0.354331 10 C -0.040695 0.000265 0.004501 -0.042670 0.360247 -0.042969 11 C -0.034927 0.004502 -0.042880 0.360221 -0.043156 0.004353 12 C 0.501546 -0.045303 0.358957 -0.042697 0.004473 0.000223 13 C 5.018745 0.355778 -0.038706 0.004665 0.000846 0.005970 14 H 0.355778 0.565737 -0.005112 -0.000160 0.000016 -0.000159 15 H -0.038706 -0.005112 0.589301 -0.005454 -0.000176 0.000017 16 H 0.004665 -0.000160 -0.005454 0.590253 -0.005427 -0.000154 17 H 0.000846 0.000016 -0.000176 -0.005427 0.586710 -0.004762 18 H 0.005970 -0.000159 0.000017 -0.000154 -0.004762 0.555714 19 O 0.004310 0.000123 0.000000 0.000000 0.000001 0.014679 20 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 21 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 19 20 21 1 C 0.001708 0.374875 0.374875 2 C 0.000977 -0.039102 -0.039102 3 H 0.000018 -0.000125 -0.000125 4 H -0.000011 0.004991 -0.005700 5 H -0.000011 -0.005700 0.004991 6 O -0.086745 -0.034938 -0.034938 7 C 0.533424 -0.003752 -0.003752 8 C -0.079064 -0.000070 -0.000070 9 C 0.000113 -0.000003 -0.000003 10 C 0.000769 -0.000000 -0.000000 11 C -0.000006 -0.000000 -0.000000 12 C -0.000070 0.000001 0.000001 13 C 0.004310 0.000047 0.000047 14 H 0.000123 0.000031 0.000031 15 H 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 18 H 0.014679 -0.000002 -0.000002 19 O 8.090658 0.006504 0.006504 20 H 0.006504 0.582189 -0.045668 21 H 0.006504 -0.045668 0.582189 Mulliken charges: 1 1 C -0.029571 2 C -0.462122 3 H 0.153313 4 H 0.161228 5 H 0.161228 6 O -0.479401 7 C 0.595812 8 C 0.048211 9 C -0.151444 10 C -0.138633 11 C -0.117268 12 C -0.137041 13 C -0.158813 14 H 0.154685 15 H 0.135573 16 H 0.136279 17 H 0.137439 18 H 0.162964 19 O -0.493880 20 H 0.160720 21 H 0.160720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291868 2 C 0.013648 6 O -0.479401 7 C 0.595812 8 C 0.048211 9 C 0.011520 10 C -0.001194 11 C 0.019011 12 C -0.001468 13 C -0.004128 19 O -0.493880 APT charges: 1 1 C 0.618238 2 C 0.043924 3 H -0.017899 4 H -0.005918 5 H -0.005918 6 O -0.958012 7 C 1.305973 8 C -0.219247 9 C 0.001807 10 C -0.046953 11 C 0.025586 12 C -0.053821 13 C 0.002557 14 H 0.057056 15 H 0.016010 16 H 0.017968 17 H 0.016422 18 H 0.069611 19 O -0.750323 20 H -0.058530 21 H -0.058530 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.501179 2 C 0.014189 6 O -0.958012 7 C 1.305973 8 C -0.219247 9 C 0.071417 10 C -0.030531 11 C 0.043554 12 C -0.037811 13 C 0.059614 19 O -0.750323 Electronic spatial extent (au): = 2203.5489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9378 Y= 0.4615 Z= -0.0000 Tot= 1.9920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2003 YY= -50.4688 ZZ= -65.4611 XY= -2.5344 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8236 YY= 9.9080 ZZ= -5.0844 XY= -2.5344 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6256 YYY= 11.9811 ZZZ= 0.0000 XYY= -8.9014 XXY= -3.0453 XXZ= -0.0000 XZZ= -7.2016 YZZ= 12.1076 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.0993 YYYY= -1973.2115 ZZZZ= -76.4546 XXXY= 237.6509 XXXZ= -0.0000 YYYX= 199.9441 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -439.6225 XXZZ= -132.0544 YYZZ= -390.1845 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 89.4655 N-N= 5.713103853316D+02 E-N=-2.305071354351D+03 KE= 4.947628730797D+02 Symmetry A' KE= 4.760247718370D+02 Symmetry A" KE= 1.873810124263D+01 Exact polarizability: 108.719 -12.212 134.171 0.000 -0.000 46.581 Approx polarizability: 186.469 -8.198 183.639 -0.000 -0.000 69.188 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 --- -0.0010 -0.0008 -0.0007 1.4485 2.3077 3.3870 Low frequencies --- 40.2361 76.5961 101.1513 Diagonal vibrational polarizability: 5.3352033 20.7272745 18.0749879 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 -- 40.2358 76.5959 101.1513 Red. masses -- 2.9720 3.9887 2.6154 Frc consts -- 0.0028 0.0138 0.0158 IR Inten -- 0.2529 1.3362 0.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 0.00 0.00 -0.24 -0.00 -0.00 -0.16 2 6 -0.00 0.00 0.24 0.00 -0.00 0.12 -0.00 0.00 -0.05 3 1 -0.00 -0.00 0.24 0.00 -0.00 0.07 -0.00 0.00 -0.38 4 1 -0.17 -0.10 0.36 -0.22 -0.09 0.28 -0.28 0.14 0.16 5 1 0.17 0.10 0.36 0.22 0.09 0.28 0.28 -0.14 0.16 6 8 0.00 -0.00 -0.06 -0.00 -0.00 -0.22 0.00 0.00 0.20 7 6 0.00 0.00 -0.07 -0.00 -0.00 0.05 0.00 0.00 0.09 8 6 0.00 -0.00 -0.04 -0.00 -0.00 0.03 0.00 0.00 0.12 9 6 -0.00 -0.00 0.13 -0.00 -0.00 -0.06 0.00 0.00 0.09 10 6 -0.00 -0.00 0.18 0.00 0.00 -0.11 -0.00 -0.00 -0.03 11 6 -0.00 -0.00 0.06 0.00 0.00 -0.04 -0.00 -0.00 -0.13 12 6 -0.00 -0.00 -0.11 -0.00 0.00 0.08 0.00 -0.00 -0.07 13 6 0.00 -0.00 -0.16 -0.00 0.00 0.10 0.00 -0.00 0.06 14 1 0.00 -0.00 -0.29 -0.00 0.00 0.17 0.00 -0.00 0.08 15 1 -0.00 -0.00 -0.21 -0.00 0.00 0.14 0.00 -0.00 -0.14 16 1 -0.00 -0.00 0.10 0.00 0.00 -0.06 -0.00 -0.00 -0.25 17 1 -0.00 0.00 0.32 0.00 -0.00 -0.19 -0.00 0.00 -0.07 18 1 0.00 0.00 0.21 0.00 -0.00 -0.10 -0.00 0.00 0.13 19 8 0.00 0.00 -0.10 -0.00 -0.00 0.27 0.00 0.00 -0.08 20 1 0.16 0.10 -0.19 0.20 0.11 -0.39 0.24 -0.11 -0.33 21 1 -0.16 -0.10 -0.19 -0.20 -0.11 -0.39 -0.24 0.11 -0.33 4 5 6 A' A" A' Frequencies -- 112.5971 191.3456 266.8602 Red. masses -- 3.7777 2.9852 4.4754 Frc consts -- 0.0282 0.0644 0.1878 IR Inten -- 1.0950 1.1383 5.3545 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.00 -0.00 -0.00 -0.02 0.14 -0.10 -0.00 2 6 0.28 -0.14 -0.00 0.00 -0.00 -0.02 -0.12 0.09 -0.00 3 1 0.45 -0.03 -0.00 0.00 -0.00 -0.45 -0.39 -0.08 0.00 4 1 0.28 -0.26 -0.00 -0.27 0.23 0.17 -0.13 0.28 0.00 5 1 0.28 -0.26 0.00 0.27 -0.23 0.17 -0.13 0.28 -0.00 6 8 -0.08 -0.07 0.00 -0.00 -0.00 0.16 0.19 -0.07 0.00 7 6 -0.13 -0.04 0.00 0.00 0.00 0.02 0.01 0.00 0.00 8 6 -0.10 -0.02 0.00 0.00 0.00 -0.18 -0.14 -0.11 -0.00 9 6 -0.00 -0.06 0.00 0.00 0.00 -0.18 -0.05 -0.16 -0.00 10 6 0.10 0.00 -0.00 -0.00 0.00 0.01 0.08 -0.08 -0.00 11 6 0.09 0.12 -0.00 -0.00 0.00 0.17 0.07 0.04 0.00 12 6 -0.01 0.16 -0.00 0.00 -0.00 0.02 -0.04 0.09 0.00 13 6 -0.11 0.09 0.00 0.00 0.00 -0.17 -0.16 -0.01 -0.00 14 1 -0.19 0.12 0.00 0.00 0.00 -0.23 -0.26 0.03 -0.00 15 1 -0.02 0.25 -0.00 0.00 -0.00 0.09 -0.05 0.20 0.00 16 1 0.16 0.16 -0.00 -0.00 -0.00 0.38 0.15 0.09 0.00 17 1 0.18 -0.03 -0.00 -0.00 0.00 0.07 0.18 -0.13 -0.00 18 1 0.00 -0.15 0.00 -0.00 0.00 -0.22 -0.04 -0.28 -0.00 19 8 -0.13 -0.02 -0.00 0.00 -0.00 0.12 -0.00 0.26 0.00 20 1 0.07 0.11 -0.00 0.11 -0.08 -0.10 0.13 -0.18 0.01 21 1 0.07 0.11 0.00 -0.11 0.08 -0.10 0.13 -0.18 -0.01 7 8 9 A" A' A' Frequencies -- 269.6233 329.5383 392.6229 Red. masses -- 1.3092 4.7993 4.8635 Frc consts -- 0.0561 0.3071 0.4417 IR Inten -- 0.8171 3.9967 9.5588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.01 0.26 0.00 -0.22 -0.01 -0.00 2 6 0.00 -0.00 -0.00 0.06 0.29 0.00 -0.01 -0.22 -0.00 3 1 0.00 0.00 0.57 0.01 0.26 -0.00 0.32 -0.02 -0.00 4 1 0.30 -0.35 -0.22 0.05 0.32 0.00 -0.00 -0.47 -0.01 5 1 -0.30 0.35 -0.22 0.05 0.32 -0.00 -0.00 -0.47 0.01 6 8 -0.00 0.00 0.10 -0.13 0.11 -0.00 -0.06 0.10 0.00 7 6 -0.00 -0.00 0.04 -0.09 0.03 0.00 -0.02 0.11 -0.00 8 6 0.00 0.00 -0.01 -0.04 -0.06 0.00 0.01 0.02 -0.00 9 6 0.00 0.00 -0.03 0.07 -0.15 -0.00 0.08 -0.02 0.00 10 6 -0.00 0.00 -0.01 0.11 -0.14 -0.00 0.09 -0.05 0.00 11 6 -0.00 -0.00 0.03 0.12 -0.15 0.00 0.09 -0.12 -0.00 12 6 0.00 -0.00 -0.00 0.03 -0.11 0.00 0.05 -0.10 -0.00 13 6 0.00 -0.00 -0.03 -0.03 -0.13 -0.00 0.04 -0.08 0.00 14 1 0.00 -0.00 -0.05 -0.01 -0.13 -0.00 0.11 -0.11 0.00 15 1 0.00 -0.00 0.00 0.02 -0.03 -0.00 0.05 -0.06 0.00 16 1 -0.00 -0.00 0.08 0.15 -0.13 0.00 0.08 -0.13 -0.00 17 1 -0.00 0.00 -0.00 0.11 -0.14 -0.00 0.04 -0.03 0.00 18 1 0.00 0.00 -0.04 0.07 -0.26 -0.00 0.08 -0.09 0.00 19 8 -0.00 -0.00 0.01 -0.08 -0.04 0.00 -0.03 0.34 -0.00 20 1 0.13 -0.05 -0.19 0.02 0.34 -0.00 -0.21 -0.03 -0.01 21 1 -0.13 0.05 -0.19 0.02 0.34 0.00 -0.21 -0.03 0.01 10 11 12 A" A" A' Frequencies -- 417.3700 456.0961 498.9719 Red. masses -- 2.9848 3.7521 5.5095 Frc consts -- 0.3063 0.4599 0.8082 IR Inten -- 0.0003 0.0044 1.7651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.18 0.11 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.35 0.16 -0.00 4 1 -0.00 0.00 0.00 -0.01 0.02 0.02 0.03 -0.30 -0.01 5 1 0.00 -0.00 0.00 0.01 -0.02 0.02 0.03 -0.30 0.01 6 8 -0.00 0.00 0.01 -0.00 0.00 -0.08 0.05 0.20 -0.00 7 6 -0.00 0.00 -0.01 -0.00 0.00 0.14 0.24 0.05 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 0.32 -0.08 -0.12 0.00 9 6 0.00 0.00 0.22 0.00 0.00 -0.07 -0.13 -0.16 -0.00 10 6 0.00 -0.00 -0.21 0.00 0.00 -0.15 -0.02 -0.09 -0.00 11 6 0.00 -0.00 -0.01 0.00 -0.00 0.23 -0.02 0.08 0.00 12 6 0.00 -0.00 0.21 0.00 -0.00 -0.14 -0.08 0.10 -0.00 13 6 0.00 -0.00 -0.21 0.00 -0.00 -0.08 -0.16 -0.00 -0.00 14 1 0.00 -0.00 -0.47 0.00 -0.00 -0.33 -0.31 0.06 0.00 15 1 0.00 -0.00 0.44 0.00 -0.00 -0.39 -0.09 0.16 -0.00 16 1 0.00 -0.00 -0.02 -0.00 -0.00 0.46 0.06 0.14 0.00 17 1 -0.00 0.00 -0.44 -0.00 0.00 -0.41 0.12 -0.15 -0.00 18 1 0.00 0.00 0.47 0.00 0.00 -0.31 -0.13 -0.20 -0.00 19 8 -0.00 0.00 -0.01 -0.00 0.00 -0.07 0.28 -0.12 -0.00 20 1 -0.00 -0.00 0.00 -0.06 0.04 0.06 -0.16 0.07 -0.01 21 1 0.00 0.00 0.00 0.06 -0.04 0.06 -0.16 0.07 0.01 13 14 15 A' A' A" Frequencies -- 632.5013 689.5263 699.3834 Red. masses -- 6.4159 6.7947 3.6835 Frc consts -- 1.5123 1.9034 1.0615 IR Inten -- 0.5244 6.5088 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.06 0.07 0.00 -0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.03 0.08 -0.00 0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 0.04 0.09 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.03 0.08 0.00 -0.01 -0.01 0.01 5 1 0.00 0.01 -0.00 0.03 0.08 -0.00 0.01 0.01 0.01 6 8 -0.01 -0.01 0.00 -0.13 -0.08 0.00 -0.00 -0.00 -0.04 7 6 -0.00 0.00 -0.00 0.01 -0.15 -0.00 0.00 -0.00 0.19 8 6 -0.11 -0.08 0.00 0.18 -0.23 -0.00 0.00 -0.00 0.14 9 6 -0.31 0.07 0.00 -0.13 -0.17 0.00 -0.00 -0.00 -0.18 10 6 0.05 0.35 -0.00 -0.17 -0.17 -0.00 -0.00 -0.00 0.21 11 6 0.12 0.09 -0.00 -0.18 0.24 0.00 -0.00 0.00 -0.17 12 6 0.34 -0.07 -0.00 0.24 0.09 -0.00 0.00 0.00 0.21 13 6 -0.04 -0.32 -0.00 0.26 0.08 0.00 0.00 0.00 -0.18 14 1 -0.19 -0.25 -0.00 0.02 0.19 0.00 0.00 0.00 -0.46 15 1 0.33 0.10 0.00 0.28 -0.28 -0.00 0.00 -0.00 0.16 16 1 -0.23 -0.16 0.00 -0.19 0.23 0.00 -0.00 0.00 -0.53 17 1 0.21 0.27 -0.00 0.13 -0.31 -0.00 0.00 -0.00 0.16 18 1 -0.30 -0.09 0.00 -0.15 0.12 0.00 -0.00 0.00 -0.45 19 8 -0.01 -0.02 -0.00 -0.01 0.18 0.00 -0.00 0.00 -0.05 20 1 -0.00 0.01 -0.00 -0.06 0.13 0.00 -0.05 0.02 0.03 21 1 -0.00 0.01 0.00 -0.06 0.13 -0.00 0.05 -0.02 0.03 16 17 18 A" A" A" Frequencies -- 721.3091 810.0207 820.6061 Red. masses -- 1.6461 1.9183 1.3064 Frc consts -- 0.5046 0.7416 0.5183 IR Inten -- 73.4007 1.4218 1.4132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.00 -0.00 0.07 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.04 3 1 -0.00 -0.00 0.01 -0.00 -0.00 0.11 -0.00 -0.00 -0.17 4 1 -0.02 -0.01 0.01 -0.20 -0.20 0.12 0.29 0.29 -0.18 5 1 0.02 0.01 0.01 0.20 0.20 0.12 -0.29 -0.29 -0.18 6 8 -0.00 0.00 -0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.04 7 6 0.00 -0.00 0.20 -0.00 -0.00 0.18 0.00 -0.00 0.10 8 6 0.00 -0.00 -0.04 -0.00 -0.00 -0.17 -0.00 -0.00 -0.08 9 6 -0.00 -0.00 -0.02 0.00 -0.00 0.04 0.00 -0.00 0.02 10 6 -0.00 -0.00 -0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.04 -0.00 0.00 0.09 -0.00 0.00 0.04 12 6 0.00 0.00 -0.05 0.00 -0.00 0.01 0.00 0.00 0.01 13 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.02 14 1 0.00 0.00 0.39 0.00 -0.00 -0.03 0.00 -0.00 0.01 15 1 0.00 -0.00 0.47 0.00 -0.00 -0.41 0.00 -0.00 -0.17 16 1 -0.00 0.00 0.48 -0.00 0.00 -0.41 -0.00 0.00 -0.18 17 1 0.00 -0.00 0.45 0.00 -0.00 -0.37 -0.00 -0.00 -0.16 18 1 -0.00 0.00 0.37 0.00 0.00 0.03 0.00 -0.00 0.03 19 8 -0.00 0.00 -0.06 -0.00 0.00 -0.05 0.00 0.00 -0.03 20 1 -0.05 0.01 0.03 -0.28 -0.13 0.16 0.37 0.22 -0.21 21 1 0.05 -0.01 0.03 0.28 0.13 0.16 -0.37 -0.22 -0.21 19 20 21 A' A" A' Frequencies -- 864.8732 869.0296 901.2849 Red. masses -- 6.0953 1.2462 2.6355 Frc consts -- 2.6863 0.5545 1.2613 IR Inten -- 5.4555 0.0393 3.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.16 0.05 0.00 2 6 -0.09 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.00 3 1 0.30 0.20 -0.00 0.00 0.00 -0.00 0.58 0.55 -0.00 4 1 -0.05 -0.35 -0.03 0.00 0.00 -0.00 0.06 -0.22 -0.04 5 1 -0.05 -0.35 0.03 -0.00 -0.00 -0.00 0.06 -0.22 0.04 6 8 0.34 0.18 0.00 0.00 0.00 -0.00 0.12 -0.15 -0.00 7 6 -0.18 0.17 0.00 -0.00 0.00 -0.00 -0.00 -0.13 0.00 8 6 -0.03 0.04 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 9 6 -0.04 -0.08 0.00 -0.00 -0.00 -0.07 0.04 0.04 0.00 10 6 -0.06 -0.14 0.00 -0.00 -0.00 -0.08 0.02 0.08 -0.00 11 6 -0.05 0.07 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 12 6 0.16 0.01 -0.00 0.00 0.00 0.07 -0.05 -0.00 0.00 13 6 0.11 0.02 -0.00 0.00 0.00 0.07 -0.01 0.00 0.00 14 1 0.12 0.02 0.00 0.00 0.00 -0.49 -0.01 -0.00 -0.00 15 1 0.19 -0.18 0.00 0.00 -0.00 -0.50 -0.06 0.04 -0.00 16 1 -0.06 0.06 -0.00 -0.00 0.00 0.05 -0.02 -0.04 -0.00 17 1 0.09 -0.22 -0.00 0.00 -0.00 0.55 -0.05 0.11 0.00 18 1 -0.04 -0.09 -0.00 -0.00 -0.00 0.43 0.04 0.06 0.00 19 8 -0.24 -0.16 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 20 1 0.03 -0.20 -0.01 0.00 0.00 -0.00 -0.14 -0.17 -0.01 21 1 0.03 -0.20 0.01 -0.00 -0.00 -0.00 -0.14 -0.17 0.01 22 23 24 A" A" A" Frequencies -- 955.5193 984.5379 1008.5356 Red. masses -- 1.4016 1.3493 1.2705 Frc consts -- 0.7540 0.7706 0.7614 IR Inten -- 1.2813 0.0970 0.1217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.02 8 6 -0.00 -0.00 -0.07 0.00 -0.00 0.01 0.00 -0.00 -0.02 9 6 0.00 0.00 0.07 0.00 0.00 -0.10 -0.00 -0.00 0.07 10 6 0.00 -0.00 0.03 -0.00 -0.00 0.06 0.00 0.00 -0.09 11 6 -0.00 0.00 -0.11 0.00 0.00 0.03 0.00 -0.00 0.08 12 6 0.00 -0.00 -0.02 0.00 0.00 -0.10 -0.00 -0.00 -0.06 13 6 -0.00 -0.00 0.11 0.00 -0.00 0.08 0.00 0.00 0.04 14 1 0.00 -0.00 -0.60 0.00 -0.00 -0.46 0.00 0.00 -0.27 15 1 -0.00 -0.00 0.08 0.00 0.00 0.54 -0.00 -0.00 0.42 16 1 -0.00 0.00 0.62 -0.00 -0.00 -0.21 0.00 -0.00 -0.48 17 1 -0.00 0.00 -0.17 -0.00 0.00 -0.34 0.00 0.00 0.54 18 1 0.00 0.00 -0.43 0.00 0.00 0.56 -0.00 -0.00 -0.45 19 8 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 26 27 A' A' A' Frequencies -- 1020.1266 1047.3611 1058.6058 Red. masses -- 6.2844 3.1474 2.2532 Frc consts -- 3.8532 2.0342 1.4877 IR Inten -- 2.4249 3.1802 34.5850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.02 0.24 0.00 0.00 0.16 -0.00 2 6 0.00 -0.00 0.00 -0.08 -0.15 -0.00 -0.05 -0.08 0.00 3 1 -0.02 -0.02 -0.00 -0.27 -0.26 -0.00 -0.15 -0.14 0.00 4 1 -0.00 0.01 0.00 -0.14 -0.08 0.04 -0.09 -0.05 0.02 5 1 -0.00 0.01 -0.00 -0.14 -0.08 -0.04 -0.09 -0.05 -0.02 6 8 -0.00 -0.02 0.00 0.10 -0.03 -0.00 0.06 -0.06 -0.00 7 6 -0.00 0.02 -0.00 -0.01 -0.09 -0.00 0.00 -0.05 0.00 8 6 -0.01 0.02 -0.00 0.04 -0.09 0.00 0.00 -0.02 -0.00 9 6 0.40 0.05 0.00 0.01 -0.04 0.00 0.03 0.07 0.00 10 6 -0.03 -0.05 -0.00 0.11 0.15 -0.00 -0.11 -0.08 -0.00 11 6 -0.22 0.31 0.00 -0.06 0.06 -0.00 0.07 -0.11 0.00 12 6 0.06 0.01 -0.00 -0.15 -0.05 0.00 0.12 0.08 -0.00 13 6 -0.18 -0.36 0.00 0.05 0.01 -0.00 -0.07 0.01 -0.00 14 1 -0.23 -0.36 -0.00 0.18 -0.05 0.00 -0.37 0.14 0.00 15 1 0.04 0.04 0.00 -0.14 -0.29 -0.00 0.10 0.40 -0.00 16 1 -0.23 0.33 -0.00 -0.11 0.04 -0.00 0.06 -0.13 -0.00 17 1 -0.05 -0.02 0.00 0.26 0.09 0.00 -0.44 0.06 0.00 18 1 0.41 0.08 -0.00 0.03 -0.24 -0.00 0.01 0.40 -0.00 19 8 0.01 0.00 0.00 -0.03 0.01 0.00 -0.00 0.01 -0.00 20 1 -0.00 0.01 -0.00 0.07 0.40 -0.03 0.04 0.24 -0.02 21 1 -0.00 0.01 0.00 0.07 0.40 0.03 0.04 0.24 0.02 28 29 30 A' A' A' Frequencies -- 1108.8591 1144.1776 1153.5392 Red. masses -- 1.5799 2.6005 3.2535 Frc consts -- 1.1445 2.0058 2.5507 IR Inten -- 29.1910 84.7081 85.4499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.00 0.22 -0.04 -0.00 -0.12 -0.11 -0.00 2 6 -0.01 -0.01 -0.00 -0.16 0.03 0.00 0.14 -0.01 0.00 3 1 0.00 0.00 0.00 0.34 0.33 -0.00 -0.24 -0.24 -0.00 4 1 -0.02 -0.02 0.00 -0.05 -0.46 -0.07 0.09 0.37 0.04 5 1 -0.02 -0.02 -0.00 -0.05 -0.46 0.07 0.09 0.37 -0.04 6 8 0.00 -0.05 -0.00 -0.09 0.12 0.00 0.09 0.19 0.00 7 6 0.00 0.03 0.00 -0.01 -0.08 -0.00 -0.04 -0.11 -0.00 8 6 0.03 0.04 0.00 0.09 -0.12 0.00 0.13 -0.19 0.00 9 6 -0.10 0.05 -0.00 0.01 0.01 -0.00 0.02 0.02 0.00 10 6 -0.01 -0.08 0.00 0.00 0.04 -0.00 0.01 0.06 -0.00 11 6 0.07 0.05 -0.00 0.02 -0.01 0.00 0.03 -0.01 -0.00 12 6 -0.08 0.01 0.00 -0.05 0.01 -0.00 -0.09 0.02 -0.00 13 6 0.03 -0.10 -0.00 -0.01 -0.03 0.00 -0.00 -0.05 -0.00 14 1 0.42 -0.29 0.00 -0.18 0.04 0.00 -0.19 0.03 0.00 15 1 -0.11 0.22 -0.00 -0.07 0.13 0.00 -0.11 0.23 0.00 16 1 0.43 0.31 -0.00 0.05 0.02 0.00 0.09 0.03 0.00 17 1 0.25 -0.21 -0.00 -0.06 0.08 0.00 -0.08 0.11 0.00 18 1 -0.14 0.47 -0.00 -0.00 0.26 0.00 -0.01 0.47 -0.00 19 8 -0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.10 0.00 0.00 20 1 0.01 0.02 -0.00 0.19 -0.02 0.02 -0.15 -0.06 0.00 21 1 0.01 0.02 0.00 0.19 -0.02 -0.02 -0.15 -0.06 -0.00 31 32 33 A" A' A' Frequencies -- 1192.7575 1193.9007 1207.6184 Red. masses -- 1.5365 1.1057 1.1512 Frc consts -- 1.2879 0.9286 0.9891 IR Inten -- 4.2455 0.2189 41.4153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.17 -0.00 -0.00 -0.00 0.00 -0.01 0.00 2 6 0.00 0.00 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 -0.00 0.23 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.30 -0.25 0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.30 0.25 0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 -0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.02 -0.00 7 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.05 0.00 10 6 -0.00 0.00 -0.00 -0.05 0.02 -0.00 -0.05 0.02 -0.00 11 6 0.00 0.00 -0.00 0.06 0.04 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.06 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.05 -0.03 -0.00 14 1 -0.00 0.00 -0.01 -0.12 0.05 0.00 0.47 -0.22 0.00 15 1 0.00 -0.00 0.00 0.04 -0.43 -0.00 -0.05 0.55 0.00 16 1 0.00 0.00 -0.00 0.56 0.40 0.00 -0.03 -0.02 0.00 17 1 -0.00 0.00 0.00 -0.47 0.21 -0.00 -0.40 0.18 0.00 18 1 0.00 -0.00 0.00 0.01 -0.20 -0.00 0.04 -0.47 -0.00 19 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.45 -0.26 -0.14 -0.00 0.00 -0.00 -0.00 0.03 0.00 21 1 -0.45 0.26 -0.14 -0.00 0.00 0.00 -0.00 0.03 -0.00 34 35 36 A' A" A' Frequencies -- 1304.0241 1305.9492 1351.7240 Red. masses -- 4.1493 1.1029 1.5874 Frc consts -- 4.1572 1.1082 1.7089 IR Inten -- 578.3090 0.5206 19.7906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 -0.00 -0.00 0.00 0.02 0.01 0.01 0.00 2 6 0.02 -0.01 0.00 0.00 -0.00 -0.08 0.00 0.00 0.00 3 1 -0.04 -0.05 -0.00 -0.00 -0.00 0.10 -0.01 -0.01 0.00 4 1 -0.04 0.02 0.04 -0.19 -0.15 0.05 -0.00 -0.01 0.00 5 1 -0.04 0.02 -0.04 0.19 0.15 0.05 -0.00 -0.01 -0.00 6 8 -0.04 -0.15 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 -0.00 7 6 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.05 -0.00 8 6 0.20 -0.17 0.00 0.00 -0.00 -0.00 -0.14 -0.12 -0.00 9 6 0.00 -0.09 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 10 6 -0.00 0.08 0.00 -0.00 0.00 0.00 0.08 -0.01 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.08 0.01 0.00 -0.00 0.00 -0.00 0.01 0.08 -0.00 13 6 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.03 0.00 14 1 -0.36 0.15 -0.00 -0.00 0.00 0.00 0.48 -0.19 0.00 15 1 -0.12 0.35 -0.00 -0.00 0.00 -0.00 0.06 -0.38 0.00 16 1 -0.06 -0.04 -0.00 -0.00 -0.00 0.00 -0.16 -0.11 0.00 17 1 -0.20 0.17 -0.00 -0.00 0.00 -0.00 -0.40 0.22 0.00 18 1 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.53 -0.00 19 8 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 20 1 0.03 -0.42 0.00 -0.01 0.66 0.01 0.01 -0.05 0.00 21 1 0.03 -0.42 -0.00 0.01 -0.66 0.01 0.01 -0.05 -0.00 37 38 39 A' A' A' Frequencies -- 1367.0463 1415.8600 1450.8252 Red. masses -- 4.2154 1.3589 1.3802 Frc consts -- 4.6414 1.6050 1.7117 IR Inten -- 2.9119 8.7629 7.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 -0.12 -0.00 0.04 0.09 0.00 2 6 0.00 -0.00 0.00 -0.07 -0.03 0.00 -0.07 -0.13 -0.00 3 1 -0.01 -0.01 0.00 0.34 0.23 -0.00 0.47 0.22 0.00 4 1 -0.01 -0.01 0.01 0.15 0.22 -0.14 0.09 0.47 -0.10 5 1 -0.01 -0.01 -0.01 0.15 0.22 0.14 0.09 0.47 0.10 6 8 -0.01 0.00 -0.00 0.02 -0.03 0.00 -0.02 0.02 -0.00 7 6 -0.00 0.01 0.00 -0.01 0.08 0.00 0.01 -0.04 -0.00 8 6 -0.13 -0.09 0.00 0.02 -0.02 -0.00 -0.01 0.01 0.00 9 6 -0.04 0.25 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 10 6 0.17 -0.09 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 11 6 -0.20 -0.15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.19 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 13 6 0.23 -0.12 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 14 1 -0.48 0.19 0.00 -0.06 0.03 -0.00 0.04 -0.02 0.00 15 1 -0.01 0.05 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.00 16 1 0.36 0.25 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 1 0.05 -0.03 0.00 -0.05 0.03 -0.00 0.02 -0.01 0.00 18 1 0.01 -0.48 -0.00 -0.01 0.03 0.00 0.00 -0.02 -0.00 19 8 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.05 0.00 0.06 0.55 -0.08 -0.02 -0.32 0.05 21 1 0.00 -0.05 -0.00 0.06 0.55 0.08 -0.02 -0.32 -0.05 40 41 42 A' A" A' Frequencies -- 1497.4723 1517.0570 1527.0073 Red. masses -- 2.2471 1.0402 1.0500 Frc consts -- 2.9688 1.4105 1.4426 IR Inten -- 15.2764 5.4681 2.6071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.01 0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 0.71 -0.24 -0.13 -0.00 4 1 0.00 0.00 -0.00 -0.11 0.48 0.05 0.43 -0.09 -0.33 5 1 0.00 0.00 0.00 0.11 -0.48 0.05 0.43 -0.09 0.33 6 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 7 6 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.13 -0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.10 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.07 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.11 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.09 -0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.01 0.11 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.20 0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 15 1 0.05 0.45 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.53 0.38 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.40 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 0.10 0.20 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 8 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.01 -0.00 -0.01 -0.04 -0.01 0.00 -0.31 -0.00 0.24 21 1 0.01 -0.00 0.01 0.04 0.01 0.00 -0.31 -0.00 -0.24 43 44 45 A' A' A' Frequencies -- 1541.0335 1547.0112 1641.9664 Red. masses -- 2.0393 1.1366 5.7088 Frc consts -- 2.8534 1.6027 9.0683 IR Inten -- 2.2683 2.8796 4.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 -0.07 0.02 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 3 1 0.07 0.03 0.00 -0.17 -0.09 0.00 -0.00 -0.00 -0.00 4 1 -0.12 0.02 0.09 0.28 -0.04 -0.22 0.00 0.00 -0.00 5 1 -0.12 0.02 -0.09 0.28 -0.04 0.22 0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.03 0.00 0.01 -0.03 -0.00 -0.05 0.02 -0.00 8 6 -0.07 0.11 0.00 -0.02 0.03 0.00 -0.25 -0.18 -0.00 9 6 -0.04 -0.11 -0.00 -0.01 -0.02 0.00 0.10 0.19 0.00 10 6 0.14 -0.03 0.00 0.03 -0.01 0.00 -0.22 -0.06 -0.00 11 6 -0.05 0.08 -0.00 -0.01 0.02 -0.00 0.30 0.21 0.00 12 6 -0.02 -0.14 0.00 -0.00 -0.03 -0.00 -0.14 -0.15 -0.00 13 6 0.11 -0.00 -0.00 0.02 0.00 -0.00 0.23 0.01 -0.00 14 1 -0.36 0.22 -0.00 -0.07 0.04 0.00 -0.22 0.23 0.00 15 1 -0.09 0.43 -0.00 -0.02 0.09 0.00 -0.19 0.15 0.00 16 1 -0.08 0.09 -0.00 -0.02 0.02 0.00 -0.42 -0.31 -0.00 17 1 -0.39 0.23 -0.00 -0.09 0.05 0.00 0.11 -0.23 0.00 18 1 -0.09 0.39 0.00 -0.02 0.08 -0.00 0.14 -0.23 -0.00 19 8 0.01 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.01 0.00 20 1 -0.18 0.03 0.14 0.44 -0.13 -0.35 0.00 -0.01 -0.00 21 1 -0.18 0.03 -0.14 0.44 -0.13 0.35 0.00 -0.01 0.00 46 47 48 A' A' A' Frequencies -- 1662.1793 1796.3540 3060.5879 Red. masses -- 5.5492 12.3304 1.0353 Frc consts -- 9.0331 23.4430 5.7139 IR Inten -- 13.0442 221.9157 17.0704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 -0.02 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.04 0.00 3 1 -0.00 0.00 -0.00 0.05 0.04 -0.00 -0.32 0.50 -0.00 4 1 -0.00 -0.00 0.00 -0.02 -0.03 0.01 0.33 -0.01 0.46 5 1 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.33 -0.01 -0.46 6 8 0.00 0.00 -0.00 -0.05 -0.02 -0.00 -0.00 -0.00 0.00 7 6 -0.01 0.03 -0.00 0.81 0.02 -0.00 0.00 0.00 0.00 8 6 0.11 -0.18 0.00 -0.13 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.10 0.30 -0.00 0.03 0.03 0.00 0.00 0.00 0.00 10 6 0.21 -0.19 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.07 0.12 0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 12 6 0.10 -0.27 -0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.00 13 6 -0.22 0.19 -0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 14 1 0.38 -0.08 0.00 0.00 0.05 -0.00 0.00 0.00 0.00 15 1 0.05 0.34 0.00 -0.01 0.04 0.00 -0.00 -0.00 0.00 16 1 -0.11 0.11 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 17 1 -0.34 0.05 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 18 1 -0.05 -0.41 0.00 0.06 -0.06 0.00 0.00 0.00 -0.00 19 8 -0.01 -0.00 0.00 -0.51 -0.02 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.01 0.00 -0.00 0.14 0.05 0.00 -0.00 0.00 21 1 -0.01 0.01 -0.00 -0.00 0.14 -0.05 0.00 -0.00 -0.00 49 50 51 A' A" A' Frequencies -- 3072.7927 3110.4521 3131.4591 Red. masses -- 1.0581 1.1080 1.1018 Frc consts -- 5.8865 6.3158 6.3656 IR Inten -- 17.9341 5.9497 27.0807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 -0.00 0.00 -0.00 -0.09 0.01 -0.00 0.00 2 6 0.01 -0.01 0.00 0.00 -0.00 0.04 0.07 -0.06 -0.00 3 1 -0.05 0.07 0.00 -0.00 0.00 0.01 -0.42 0.67 -0.00 4 1 -0.03 0.00 -0.04 -0.19 0.01 -0.25 -0.23 -0.01 -0.35 5 1 -0.03 0.00 0.04 0.19 -0.01 -0.25 -0.23 -0.01 0.35 6 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.40 0.01 0.58 0.37 0.02 0.51 -0.05 -0.00 -0.07 21 1 0.40 0.01 -0.58 -0.37 -0.02 0.51 -0.05 -0.00 0.07 52 53 54 A" A' A' Frequencies -- 3140.1834 3184.9102 3196.8733 Red. masses -- 1.1054 1.0857 1.0899 Frc consts -- 6.4219 6.4887 6.5630 IR Inten -- 40.6276 0.2715 16.7475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.37 -0.01 0.51 0.00 0.00 0.00 0.00 -0.00 0.00 5 1 -0.37 0.01 0.51 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 10 6 0.00 -0.00 0.00 0.01 0.04 -0.00 -0.02 -0.05 -0.00 11 6 -0.00 0.00 -0.00 0.04 -0.05 0.00 0.00 0.01 0.00 12 6 0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.06 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 14 1 -0.00 -0.00 -0.00 -0.04 -0.08 -0.00 -0.06 -0.13 -0.00 15 1 -0.00 0.00 -0.00 0.51 0.05 0.00 0.68 0.06 -0.00 16 1 0.00 -0.00 -0.00 -0.41 0.58 0.00 0.02 -0.04 0.00 17 1 -0.00 0.00 -0.00 -0.19 -0.42 -0.00 0.29 0.62 0.00 18 1 -0.00 -0.00 -0.00 0.09 0.01 0.00 -0.17 -0.02 -0.00 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.18 0.01 0.25 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.18 -0.01 0.25 -0.00 0.00 0.00 -0.00 0.00 0.00 55 56 57 A' A' A' Frequencies -- 3207.5435 3226.2313 3232.3132 Red. masses -- 1.0949 1.0931 1.0928 Frc consts -- 6.6371 6.7032 6.7270 IR Inten -- 25.4893 5.8106 3.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 0.02 0.00 -0.00 -0.08 -0.01 0.00 0.01 0.00 -0.00 10 6 -0.02 -0.04 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 11 6 0.04 -0.05 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 12 6 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 13 6 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 -0.08 -0.00 14 1 0.07 0.15 0.00 0.04 0.10 0.00 0.40 0.88 0.00 15 1 -0.45 -0.05 0.00 -0.02 -0.00 0.00 0.23 0.02 0.00 16 1 -0.40 0.56 0.00 -0.05 0.06 0.00 0.04 -0.05 0.00 17 1 0.21 0.44 0.00 0.11 0.25 0.00 -0.02 -0.05 0.00 18 1 -0.22 -0.02 0.00 0.95 0.07 -0.00 -0.08 -0.01 -0.00 19 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 150.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 655.215495 2983.487605 3616.134701 X -0.311257 0.950326 0.000000 Y 0.950326 0.311257 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) 0.13219 0.02903 0.02395 Rotational constants (GHZ): 2.75442 0.60491 0.49908 Zero-point vibrational energy 452941.7 (Joules/Mol) 108.25566 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.89 110.20 145.53 162.00 275.30 (Kelvin) 383.95 387.93 474.13 564.90 600.50 656.22 717.91 910.03 992.07 1006.26 1037.80 1165.44 1180.67 1244.36 1250.34 1296.75 1374.78 1416.53 1451.06 1467.73 1506.92 1523.10 1595.40 1646.22 1659.69 1716.11 1717.76 1737.49 1876.20 1878.97 1944.83 1966.87 2037.11 2087.41 2154.53 2182.71 2197.02 2217.20 2225.80 2362.42 2391.51 2584.55 4403.50 4421.06 4475.25 4505.47 4518.02 4582.38 4599.59 4614.94 4641.83 4650.58 Zero-point correction= 0.172516 (Hartree/Particle) Thermal correction to Energy= 0.182614 Thermal correction to Enthalpy= 0.183558 Thermal correction to Gibbs Free Energy= 0.135883 Sum of electronic and zero-point Energies= -499.275244 Sum of electronic and thermal Energies= -499.265147 Sum of electronic and thermal Enthalpies= -499.264203 Sum of electronic and thermal Free Energies= -499.311878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.592 37.265 100.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 30.337 Vibrational 112.814 31.303 29.075 Vibration 1 0.594 1.981 5.247 Vibration 2 0.599 1.965 3.976 Vibration 3 0.604 1.948 3.432 Vibration 4 0.607 1.939 3.224 Vibration 5 0.634 1.852 2.215 Vibration 6 0.672 1.734 1.616 Vibration 7 0.674 1.729 1.599 Vibration 8 0.712 1.616 1.262 Vibration 9 0.760 1.486 0.990 Vibration 10 0.780 1.433 0.901 Vibration 11 0.814 1.347 0.778 Vibration 12 0.854 1.252 0.661 Q Log10(Q) Ln(Q) Total Bot 0.314901D-62 -62.501825 -143.915771 Total V=0 0.708160D+17 16.850131 38.798861 Vib (Bot) 0.457895D-76 -76.339234 -175.777582 Vib (Bot) 1 0.514217D+01 0.711147 1.637476 Vib (Bot) 2 0.269009D+01 0.429766 0.989574 Vib (Bot) 3 0.202846D+01 0.307167 0.707278 Vib (Bot) 4 0.181796D+01 0.259585 0.597715 Vib (Bot) 5 0.104545D+01 0.019302 0.044446 Vib (Bot) 6 0.725358D+00 -0.139448 -0.321090 Vib (Bot) 7 0.716920D+00 -0.144529 -0.332791 Vib (Bot) 8 0.567154D+00 -0.246299 -0.567124 Vib (Bot) 9 0.456400D+00 -0.340654 -0.784385 Vib (Bot) 10 0.421548D+00 -0.375153 -0.863822 Vib (Bot) 11 0.374122D+00 -0.426986 -0.983172 Vib (Bot) 12 0.329683D+00 -0.481903 -1.109622 Vib (V=0) 0.102973D+04 3.012723 6.937051 Vib (V=0) 1 0.566643D+01 0.753309 1.734558 Vib (V=0) 2 0.323616D+01 0.510030 1.174387 Vib (V=0) 3 0.258918D+01 0.413162 0.951340 Vib (V=0) 4 0.238547D+01 0.377573 0.869394 Vib (V=0) 5 0.165886D+01 0.219810 0.506132 Vib (V=0) 6 0.138099D+01 0.140191 0.322801 Vib (V=0) 7 0.137406D+01 0.138005 0.317767 Vib (V=0) 8 0.125608D+01 0.099019 0.227999 Vib (V=0) 9 0.117698D+01 0.070769 0.162951 Vib (V=0) 10 0.115399D+01 0.062202 0.143225 Vib (V=0) 11 0.112447D+01 0.050949 0.117315 Vib (V=0) 12 0.109891D+01 0.040961 0.094317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722581D+08 7.858886 18.095755 Rotational 0.951748D+06 5.978522 13.766056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103731 -0.000000000 0.000009261 2 6 -0.000035270 0.000000000 -0.000022832 3 1 -0.000004130 -0.000000000 -0.000010054 4 1 -0.000000715 0.000002010 0.000011533 5 1 -0.000000715 -0.000002010 0.000011533 6 8 0.000007712 0.000000000 0.000009220 7 6 0.000027586 0.000000000 0.000041303 8 6 -0.000032863 0.000000000 -0.000025600 9 6 -0.000070113 0.000000000 -0.000039262 10 6 0.000050827 -0.000000000 0.000038846 11 6 0.000026116 0.000000000 0.000054729 12 6 -0.000036605 -0.000000000 -0.000058405 13 6 0.000039279 -0.000000000 0.000001218 14 1 -0.000018330 -0.000000000 -0.000023944 15 1 0.000000588 -0.000000000 -0.000004093 16 1 0.000003191 -0.000000000 -0.000001348 17 1 -0.000006926 0.000000000 0.000002250 18 1 -0.000000908 0.000000000 0.000017257 19 8 0.000007864 -0.000000000 0.000006669 20 1 -0.000030159 0.000009418 -0.000009139 21 1 -0.000030159 -0.000009418 -0.000009139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103731 RMS 0.000025645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072095 RMS 0.000016044 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 --- 0.00227 0.00277 0.00427 0.01655 0.01755 Eigenvalues --- 0.01793 0.02039 0.02171 0.02409 0.02540 Eigenvalues --- 0.02728 0.02797 0.02827 0.04540 0.04682 Eigenvalues --- 0.04861 0.06241 0.06642 0.09696 0.11014 Eigenvalues --- 0.11456 0.11827 0.12167 0.12560 0.12853 Eigenvalues --- 0.12928 0.13761 0.16958 0.18761 0.19341 Eigenvalues --- 0.19729 0.20681 0.23318 0.23539 0.24536 Eigenvalues --- 0.26899 0.29676 0.30874 0.33311 0.33547 Eigenvalues --- 0.34124 0.34163 0.34888 0.35589 0.35981 Eigenvalues --- 0.36102 0.36243 0.36577 0.36916 0.38503 Eigenvalues --- 0.42282 0.43427 0.45842 0.47074 0.47402 Eigenvalues --- 0.51517 0.85999 Angle between quadratic step and forces= 43.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020008 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86697 -0.00001 0.00000 -0.00006 -0.00006 2.86691 R2 2.73011 -0.00000 0.00000 0.00015 0.00015 2.73026 R3 2.06894 -0.00002 0.00000 -0.00007 -0.00007 2.06887 R4 2.06894 -0.00002 0.00000 -0.00007 -0.00007 2.06887 R5 2.07014 -0.00001 0.00000 -0.00001 -0.00001 2.07014 R6 2.06889 0.00001 0.00000 0.00001 0.00001 2.06890 R7 2.06889 0.00001 0.00000 0.00001 0.00001 2.06890 R8 2.55621 -0.00001 0.00000 -0.00006 -0.00006 2.55615 R9 2.81809 0.00006 0.00000 0.00016 0.00016 2.81825 R10 2.29836 0.00000 0.00000 0.00002 0.00002 2.29838 R11 2.64841 -0.00000 0.00000 0.00004 0.00004 2.64845 R12 2.64910 -0.00001 0.00000 -0.00007 -0.00007 2.64903 R13 2.63164 -0.00006 0.00000 -0.00017 -0.00017 2.63147 R14 2.05048 -0.00001 0.00000 -0.00003 -0.00003 2.05046 R15 2.64087 -0.00002 0.00000 0.00001 0.00001 2.64088 R16 2.05322 -0.00000 0.00000 0.00000 0.00000 2.05322 R17 2.64012 -0.00007 0.00000 -0.00019 -0.00019 2.63993 R18 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R19 2.63405 0.00001 0.00000 0.00008 0.00008 2.63413 R20 2.05335 -0.00000 0.00000 -0.00001 -0.00001 2.05334 R21 2.04890 -0.00003 0.00000 -0.00007 -0.00007 2.04883 A1 1.87624 -0.00003 0.00000 -0.00017 -0.00017 1.87607 A2 1.95659 0.00002 0.00000 0.00020 0.00020 1.95678 A3 1.95659 0.00002 0.00000 0.00020 0.00020 1.95678 A4 1.89863 -0.00001 0.00000 -0.00020 -0.00020 1.89843 A5 1.89863 -0.00001 0.00000 -0.00020 -0.00020 1.89843 A6 1.87596 -0.00000 0.00000 0.00015 0.00015 1.87611 A7 1.91664 -0.00002 0.00000 -0.00009 -0.00009 1.91655 A8 1.93664 0.00001 0.00000 0.00009 0.00009 1.93673 A9 1.93664 0.00001 0.00000 0.00009 0.00009 1.93673 A10 1.89053 -0.00000 0.00000 -0.00004 -0.00004 1.89049 A11 1.89053 -0.00000 0.00000 -0.00004 -0.00004 1.89049 A12 1.89159 -0.00001 0.00000 -0.00002 -0.00002 1.89157 A13 2.02121 -0.00004 0.00000 -0.00016 -0.00016 2.02105 A14 1.96391 0.00004 0.00000 0.00015 0.00015 1.96405 A15 2.14878 -0.00003 0.00000 -0.00006 -0.00006 2.14872 A16 2.17050 -0.00001 0.00000 -0.00009 -0.00009 2.17041 A17 2.05549 0.00001 0.00000 0.00005 0.00005 2.05554 A18 2.13680 0.00001 0.00000 -0.00001 -0.00001 2.13679 A19 2.09090 -0.00002 0.00000 -0.00004 -0.00004 2.09085 A20 2.09653 0.00000 0.00000 -0.00000 -0.00000 2.09652 A21 2.06937 -0.00001 0.00000 -0.00012 -0.00012 2.06924 A22 2.11729 0.00001 0.00000 0.00013 0.00013 2.11742 A23 2.09394 0.00001 0.00000 0.00004 0.00004 2.09398 A24 2.09280 0.00000 0.00000 0.00006 0.00006 2.09286 A25 2.09644 -0.00001 0.00000 -0.00010 -0.00010 2.09634 A26 2.09556 0.00001 0.00000 0.00002 0.00002 2.09557 A27 2.09415 -0.00001 0.00000 -0.00006 -0.00006 2.09409 A28 2.09348 -0.00000 0.00000 0.00004 0.00004 2.09352 A29 2.09677 -0.00001 0.00000 -0.00004 -0.00004 2.09673 A30 2.09558 0.00000 0.00000 0.00004 0.00004 2.09562 A31 2.09083 0.00001 0.00000 0.00000 0.00000 2.09083 A32 2.09267 0.00001 0.00000 0.00003 0.00003 2.09270 A33 2.08646 0.00001 0.00000 0.00011 0.00011 2.08657 A34 2.10405 -0.00002 0.00000 -0.00014 -0.00014 2.10392 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05203 -0.00000 0.00000 -0.00005 -0.00005 -1.05208 D3 1.05203 0.00000 0.00000 0.00005 0.00005 1.05208 D4 1.05588 0.00001 0.00000 0.00024 0.00024 1.05612 D5 -3.13774 0.00001 0.00000 0.00019 0.00019 -3.13755 D6 -1.03368 0.00002 0.00000 0.00029 0.00029 -1.03339 D7 -1.05588 -0.00001 0.00000 -0.00024 -0.00024 -1.05612 D8 1.03368 -0.00002 0.00000 -0.00029 -0.00029 1.03339 D9 3.13774 -0.00001 0.00000 -0.00019 -0.00019 3.13755 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.01927 0.00001 0.00000 0.00002 0.00002 -1.01925 D12 1.01927 -0.00001 0.00000 -0.00002 -0.00002 1.01925 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.371260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4447 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0955 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3527 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4913 -DE/DX = 0.0001 ! ! R10 R(7,19) 1.2162 -DE/DX = 0.0 ! ! R11 R(8,9) 1.4015 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4018 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3926 -DE/DX = -0.0001 ! ! R14 R(9,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3975 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0865 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3971 -DE/DX = -0.0001 ! ! R18 R(11,16) 1.0869 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3939 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0866 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.5007 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.1042 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.1042 -DE/DX = 0.0 ! ! A4 A(6,1,20) 108.7833 -DE/DX = 0.0 ! ! A5 A(6,1,21) 108.7833 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.4848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8153 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.961 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.961 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3196 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3196 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.3801 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.8069 -DE/DX = 0.0 ! ! A14 A(6,7,8) 112.5235 -DE/DX = 0.0 ! ! A15 A(6,7,19) 123.116 -DE/DX = 0.0 ! ! A16 A(8,7,19) 124.3605 -DE/DX = 0.0 ! ! A17 A(7,8,9) 117.7708 -DE/DX = 0.0 ! ! A18 A(7,8,13) 122.4295 -DE/DX = 0.0 ! ! A19 A(9,8,13) 119.7997 -DE/DX = 0.0 ! ! A20 A(8,9,10) 120.1223 -DE/DX = 0.0 ! ! A21 A(8,9,18) 118.566 -DE/DX = 0.0 ! ! A22 A(10,9,18) 121.3117 -DE/DX = 0.0 ! ! A23 A(9,10,11) 119.9742 -DE/DX = 0.0 ! ! A24 A(9,10,17) 119.9086 -DE/DX = 0.0 ! ! A25 A(11,10,17) 120.1172 -DE/DX = 0.0 ! ! A26 A(10,11,12) 120.0665 -DE/DX = 0.0 ! ! A27 A(10,11,16) 119.9859 -DE/DX = 0.0 ! ! A28 A(12,11,16) 119.9476 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.1363 -DE/DX = 0.0 ! ! A30 A(11,12,15) 120.0681 -DE/DX = 0.0 ! ! A31 A(13,12,15) 119.7957 -DE/DX = 0.0 ! ! A32 A(8,13,12) 119.9011 -DE/DX = 0.0 ! ! A33 A(8,13,14) 119.5455 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.5534 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.2769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.2769 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 60.4976 -DE/DX = 0.0 ! ! D5 D(20,1,2,4) -179.7793 -DE/DX = 0.0 ! ! D6 D(20,1,2,5) -59.2256 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -60.4976 -DE/DX = 0.0 ! ! D8 D(21,1,2,4) 59.2256 -DE/DX = 0.0 ! ! D9 D(21,1,2,5) 179.7793 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(20,1,6,7) -58.4 -DE/DX = 0.0 ! ! D12 D(21,1,6,7) 58.4 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,19) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D16 D(6,7,8,13) 0.0 -DE/DX = 0.0 ! ! D17 D(19,7,8,9) 0.0 -DE/DX = 0.0 ! ! D18 D(19,7,8,13) 180.0 -DE/DX = 0.0 ! ! D19 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D20 D(7,8,9,18) 0.0 -DE/DX = 0.0 ! ! D21 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,13,12) 180.0 -DE/DX = 0.0 ! ! D24 D(7,8,13,14) 0.0 -DE/DX = 0.0 ! ! D25 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D26 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D28 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D29 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D32 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D33 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D34 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D35 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D39 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D42 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.783701D+00 0.199197D+01 0.664449D+01 x -0.515440D+00 -0.131012D+01 -0.437008D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.590346D+00 0.150051D+01 0.500516D+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 0.964903D+02 0.142984D+02 0.159091D+02 aniso 0.808576D+02 0.119819D+02 0.133316D+02 xx 0.128838D+03 0.190918D+02 0.212425D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.465807D+02 0.690254D+01 0.768011D+01 zx 0.160136D+02 0.237298D+01 0.264029D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114052D+03 0.169008D+02 0.188047D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.36026855 -0.00000001 -0.02503232 6 1.42699276 -0.00000001 2.21667130 1 3.38728265 -0.00000002 1.55126949 1 1.13939283 1.67779095 3.39251485 1 1.13939282 -1.67779097 3.39251485 8 -2.90795557 0.00000000 0.95619585 6 -4.77351367 0.00000001 -0.79134429 6 -7.34097289 0.00000001 0.37046298 6 -9.43130282 0.00000002 -1.25575176 6 -11.87138711 0.00000002 -0.27009914 6 -12.23793721 0.00000002 2.34521047 6 -10.15877049 0.00000002 3.97225612 6 -7.71341942 0.00000001 2.99324982 1 -6.09070471 0.00000001 4.24415897 1 -10.44371792 0.00000002 6.00574195 1 -14.14218993 0.00000003 3.11487227 1 -13.48723881 0.00000003 -1.53688402 1 -9.09937663 0.00000002 -3.27919144 8 -4.37388820 0.00000000 -3.05469672 1 -0.10748957 -1.66832565 -1.22224387 1 -0.10748956 1.66832563 -1.22224387 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.783701D+00 0.199197D+01 0.664449D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.783701D+00 0.199197D+01 0.664449D+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 0.964903D+02 0.142984D+02 0.159091D+02 aniso 0.808576D+02 0.119819D+02 0.133316D+02 xx 0.138309D+03 0.204953D+02 0.228041D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.465807D+02 0.690254D+01 0.768011D+01 zx -0.516560D+01 -0.765464D+00 -0.851693D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.104581D+03 0.154973D+02 0.172430D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H10O2\BESSELMAN\24-Dec-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C9H10O2 ethyl benzoate\\0,1\C,-0.1348974626,-0.0000000038,-0.1353 661916\C,-0.2026644574,0.0000000018,1.3802566878\H,0.8103297807,-0.000 0000007,1.797274419\H,-0.7265476407,0.8878487453,1.7488734159\H,-0.726 5476477,-0.887848735,1.7488734222\O,-1.4919592564,-0.0000000002,-0.630 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KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 18 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 32.3 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:00:44 2020.