Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402042/Gau-2101.inp" -scrdir="/scratch/webmo-13362/402042/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2102. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 2-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-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; ---------------- C4H8O2 342 EtOAc ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 O 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.50646 B2 1.35007 B3 1.44817 B4 1.51295 B5 1.09239 B6 1.09133 B7 1.09133 B8 1.09108 B9 1.09108 B10 1.20594 B11 1.08696 B12 1.09168 B13 1.09168 A1 111.10182 A2 116.18551 A3 107.69032 A4 109.62345 A5 111.09227 A6 111.09227 A7 112.12201 A8 112.12201 A9 125.34268 A10 109.47055 A11 109.99042 A12 109.99042 D1 -180. D2 180. D3 -180. D4 -60.35523 D5 60.35523 D6 60.61913 D7 -60.61913 D8 180. D9 180. D10 -58.8622 D11 58.8622 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 estimate D2E/DX2 ! ! R2 R(1,12) 1.087 estimate D2E/DX2 ! ! R3 R(1,13) 1.0917 estimate D2E/DX2 ! ! R4 R(1,14) 1.0917 estimate D2E/DX2 ! ! R5 R(2,3) 1.3501 estimate D2E/DX2 ! ! R6 R(2,11) 1.2059 estimate D2E/DX2 ! ! R7 R(3,4) 1.4482 estimate D2E/DX2 ! ! R8 R(4,5) 1.5129 estimate D2E/DX2 ! ! R9 R(4,9) 1.0911 estimate D2E/DX2 ! ! R10 R(4,10) 1.0911 estimate D2E/DX2 ! ! R11 R(5,6) 1.0924 estimate D2E/DX2 ! ! R12 R(5,7) 1.0913 estimate D2E/DX2 ! ! R13 R(5,8) 1.0913 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.9904 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.9904 estimate D2E/DX2 ! ! A4 A(12,1,13) 110.1328 estimate D2E/DX2 ! ! A5 A(12,1,14) 110.1328 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.0963 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1018 estimate D2E/DX2 ! ! A8 A(1,2,11) 125.3427 estimate D2E/DX2 ! ! A9 A(3,2,11) 123.5555 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.1855 estimate D2E/DX2 ! ! A11 A(3,4,5) 107.6903 estimate D2E/DX2 ! ! A12 A(3,4,9) 108.5766 estimate D2E/DX2 ! ! A13 A(3,4,10) 108.5766 estimate D2E/DX2 ! ! A14 A(5,4,9) 112.122 estimate D2E/DX2 ! ! A15 A(5,4,10) 112.122 estimate D2E/DX2 ! ! A16 A(9,4,10) 107.6524 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.6235 estimate D2E/DX2 ! ! A18 A(4,5,7) 111.0923 estimate D2E/DX2 ! ! A19 A(4,5,8) 111.0923 estimate D2E/DX2 ! ! A20 A(6,5,7) 108.2897 estimate D2E/DX2 ! ! A21 A(6,5,8) 108.2897 estimate D2E/DX2 ! ! A22 A(7,5,8) 108.364 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -58.8622 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 121.1378 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 58.8622 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -121.1378 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(11,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -58.3861 estimate D2E/DX2 ! ! D11 D(2,3,4,10) 58.3861 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,7) -60.3552 estimate D2E/DX2 ! ! D14 D(3,4,5,8) 60.3552 estimate D2E/DX2 ! ! D15 D(9,4,5,6) 60.6191 estimate D2E/DX2 ! ! D16 D(9,4,5,7) -179.7361 estimate D2E/DX2 ! ! D17 D(9,4,5,8) -59.0256 estimate D2E/DX2 ! ! D18 D(10,4,5,6) -60.6191 estimate D2E/DX2 ! ! D19 D(10,4,5,7) 59.0256 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 179.7361 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 65 maximum allowed number of steps= 100. 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 1.506465 3 8 0 1.259535 0.000000 1.992525 4 6 0 1.387859 0.000000 3.435001 5 6 0 2.864330 0.000000 3.765211 6 1 0 2.997777 0.000000 4.849418 7 1 0 3.357521 -0.884939 3.359439 8 1 0 3.357521 0.884939 3.359439 9 1 0 0.878653 0.880754 3.829260 10 1 0 0.878653 -0.880754 3.829260 11 8 0 -0.983695 0.000000 2.204060 12 1 0 -1.024791 0.000000 -0.362318 13 1 0 0.530492 0.878096 -0.373203 14 1 0 0.530492 -0.878096 -0.373203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506465 0.000000 3 O 2.357241 1.350068 0.000000 4 C 3.704778 2.376005 1.448172 0.000000 5 C 4.730877 3.647783 2.391189 1.512947 0.000000 6 H 5.701186 4.490212 3.344148 2.142992 1.092389 7 H 4.831345 3.935680 2.655771 2.160648 1.091332 8 H 4.831345 3.935680 2.655771 2.160648 1.091332 9 H 4.026288 2.634983 2.072292 1.091081 2.173187 10 H 4.026288 2.634983 2.072292 1.091081 2.173187 11 O 2.413615 1.205942 2.253182 2.671981 4.152648 12 H 1.086955 2.131326 3.280767 4.498946 5.671134 13 H 1.091675 2.141408 2.626638 4.001068 4.831597 14 H 1.091675 2.141408 2.626638 4.001068 4.831597 6 7 8 9 10 6 H 0.000000 7 H 1.769906 0.000000 8 H 1.769906 1.769879 0.000000 9 H 2.511401 3.079479 2.523001 0.000000 10 H 2.511401 2.523001 3.079479 1.761507 0.000000 11 O 4.780171 4.578665 4.578665 2.623994 2.623994 12 H 6.583559 5.817152 5.817152 4.687021 4.687021 13 H 5.842459 5.003300 4.682389 4.216862 4.568968 14 H 5.842459 4.682389 5.003300 4.568968 4.216862 11 12 13 14 11 O 0.000000 12 H 2.566708 0.000000 13 H 3.115462 1.786079 0.000000 14 H 3.115462 1.786079 1.756192 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314163 0.026250 0.000000 2 6 0 0.910867 -0.521653 0.000000 3 8 0 0.000000 0.474842 0.000000 4 6 0 -1.390360 0.069747 0.000000 5 6 0 -2.234951 1.325006 0.000000 6 1 0 -3.293441 1.054987 0.000000 7 1 0 -2.036343 1.932001 0.884939 8 1 0 -2.036343 1.932001 -0.884939 9 1 0 -1.572421 -0.547978 -0.880754 10 1 0 -1.572421 -0.547978 0.880754 11 8 0 0.618817 -1.691697 0.000000 12 1 0 3.024386 -0.796584 0.000000 13 1 0 2.468867 0.656146 -0.878096 14 1 0 2.468867 0.656146 0.878096 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4558538 2.0785239 1.7218021 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3133065523 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 4.65D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -307.811501351 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0040 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16921 -19.11207 -10.30296 -10.23093 -10.18165 Alpha occ. eigenvalues -- -10.17252 -1.10909 -1.02303 -0.79257 -0.74450 Alpha occ. eigenvalues -- -0.64558 -0.57488 -0.50259 -0.49886 -0.47601 Alpha occ. eigenvalues -- -0.45215 -0.42287 -0.40889 -0.39743 -0.39365 Alpha occ. eigenvalues -- -0.36269 -0.36000 -0.31070 -0.28192 Alpha virt. eigenvalues -- 0.00095 0.00116 0.01520 0.03113 0.03599 Alpha virt. eigenvalues -- 0.04537 0.05368 0.06114 0.07196 0.08048 Alpha virt. eigenvalues -- 0.08847 0.09180 0.11187 0.11639 0.11927 Alpha virt. eigenvalues -- 0.13895 0.14356 0.16045 0.16218 0.18483 Alpha virt. eigenvalues -- 0.18673 0.19774 0.20039 0.21305 0.22421 Alpha virt. eigenvalues -- 0.23647 0.24114 0.24731 0.26477 0.26865 Alpha virt. eigenvalues -- 0.28703 0.29271 0.32202 0.33252 0.34360 Alpha virt. eigenvalues -- 0.35509 0.38813 0.39121 0.41174 0.44375 Alpha virt. eigenvalues -- 0.45817 0.46423 0.47796 0.48047 0.53189 Alpha virt. eigenvalues -- 0.53777 0.54527 0.56201 0.57558 0.58821 Alpha virt. eigenvalues -- 0.59777 0.60004 0.62402 0.64591 0.65442 Alpha virt. eigenvalues -- 0.67060 0.69801 0.71458 0.72978 0.76522 Alpha virt. eigenvalues -- 0.78517 0.79490 0.81360 0.85125 0.87572 Alpha virt. eigenvalues -- 0.89835 0.91339 0.97077 0.98379 0.98519 Alpha virt. eigenvalues -- 1.04426 1.07519 1.08280 1.10141 1.13391 Alpha virt. eigenvalues -- 1.13986 1.16694 1.17958 1.18317 1.20403 Alpha virt. eigenvalues -- 1.21466 1.25403 1.26030 1.31873 1.33629 Alpha virt. eigenvalues -- 1.43280 1.43907 1.44994 1.45686 1.51146 Alpha virt. eigenvalues -- 1.54832 1.56809 1.62251 1.67789 1.68643 Alpha virt. eigenvalues -- 1.71907 1.73993 1.76338 1.78078 1.84468 Alpha virt. eigenvalues -- 1.87400 1.96391 1.96892 1.99870 2.04875 Alpha virt. eigenvalues -- 2.09585 2.13225 2.15818 2.20905 2.21081 Alpha virt. eigenvalues -- 2.22919 2.22952 2.28429 2.29299 2.34134 Alpha virt. eigenvalues -- 2.34366 2.36458 2.39348 2.45850 2.47390 Alpha virt. eigenvalues -- 2.48419 2.53788 2.56368 2.62054 2.64413 Alpha virt. eigenvalues -- 2.67260 2.67809 2.71592 2.73996 2.80054 Alpha virt. eigenvalues -- 2.83140 2.85891 2.88757 3.11136 3.13321 Alpha virt. eigenvalues -- 3.17155 3.23589 3.23952 3.24411 3.30180 Alpha virt. eigenvalues -- 3.31767 3.32390 3.34177 3.38737 3.41483 Alpha virt. eigenvalues -- 3.42433 3.45987 3.46800 3.51296 3.55188 Alpha virt. eigenvalues -- 3.56584 3.59663 3.63634 3.70130 3.73442 Alpha virt. eigenvalues -- 3.93947 4.03887 4.19316 4.20302 4.22409 Alpha virt. eigenvalues -- 4.22628 4.27286 4.38114 4.49871 4.99831 Alpha virt. eigenvalues -- 5.06523 5.28356 5.37621 5.75776 6.07744 Alpha virt. eigenvalues -- 6.77674 6.88255 6.94227 7.00964 7.01971 Alpha virt. eigenvalues -- 7.12176 7.21865 7.25218 7.44079 7.48900 Alpha virt. eigenvalues -- 23.91172 23.98187 23.99512 24.14704 49.98717 Alpha virt. eigenvalues -- 50.00435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343559 0.075116 -0.120069 -0.053588 0.000910 0.000654 2 C 0.075116 4.869923 0.252490 -0.117417 0.022968 0.003442 3 O -0.120069 0.252490 8.323596 0.128355 -0.049439 0.010798 4 C -0.053588 -0.117417 0.128355 5.122867 0.113221 -0.053419 5 C 0.000910 0.022968 -0.049439 0.113221 5.189776 0.417049 6 H 0.000654 0.003442 0.010798 -0.053419 0.417049 0.556149 7 H -0.000417 -0.001664 -0.001961 -0.035173 0.414080 -0.027524 8 H -0.000417 -0.001664 -0.001961 -0.035173 0.414080 -0.027524 9 H 0.001161 -0.001218 -0.038941 0.427592 -0.039204 -0.003294 10 H 0.001161 -0.001218 -0.038941 0.427592 -0.039204 -0.003294 11 O 0.017516 0.393002 -0.075498 -0.052187 0.018254 0.000478 12 H 0.467018 -0.085417 0.006687 -0.002727 0.000283 -0.000001 13 H 0.386955 -0.022896 0.000985 0.002799 -0.000478 -0.000001 14 H 0.386955 -0.022896 0.000985 0.002799 -0.000478 -0.000001 7 8 9 10 11 12 1 C -0.000417 -0.000417 0.001161 0.001161 0.017516 0.467018 2 C -0.001664 -0.001664 -0.001218 -0.001218 0.393002 -0.085417 3 O -0.001961 -0.001961 -0.038941 -0.038941 -0.075498 0.006687 4 C -0.035173 -0.035173 0.427592 0.427592 -0.052187 -0.002727 5 C 0.414080 0.414080 -0.039204 -0.039204 0.018254 0.000283 6 H -0.027524 -0.027524 -0.003294 -0.003294 0.000478 -0.000001 7 H 0.560496 -0.031283 0.007036 -0.007070 -0.000215 0.000001 8 H -0.031283 0.560496 -0.007070 0.007036 -0.000215 0.000001 9 H 0.007036 -0.007070 0.567220 -0.041988 0.000572 0.000041 10 H -0.007070 0.007036 -0.041988 0.567220 0.000572 0.000041 11 O -0.000215 -0.000215 0.000572 0.000572 8.150797 0.000602 12 H 0.000001 0.000001 0.000041 0.000041 0.000602 0.516897 13 H 0.000017 -0.000017 0.000037 -0.000037 0.000368 -0.025134 14 H -0.000017 0.000017 -0.000037 0.000037 0.000368 -0.025134 13 14 1 C 0.386955 0.386955 2 C -0.022896 -0.022896 3 O 0.000985 0.000985 4 C 0.002799 0.002799 5 C -0.000478 -0.000478 6 H -0.000001 -0.000001 7 H 0.000017 -0.000017 8 H -0.000017 0.000017 9 H 0.000037 -0.000037 10 H -0.000037 0.000037 11 O 0.000368 0.000368 12 H -0.025134 -0.025134 13 H 0.543717 -0.026829 14 H -0.026829 0.543717 Mulliken charges: 1 1 C -0.506516 2 C 0.637448 3 O -0.397087 4 C 0.124460 5 C -0.461819 6 H 0.126489 7 H 0.123693 8 H 0.123693 9 H 0.128093 10 H 0.128093 11 O -0.454416 12 H 0.146842 13 H 0.140514 14 H 0.140514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078646 2 C 0.637448 3 O -0.397087 4 C 0.380647 5 C -0.087945 11 O -0.454416 Electronic spatial extent (au): = 722.5977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3566 Y= 2.0712 Z= 0.0000 Tot= 2.1017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7170 YY= -43.5257 ZZ= -35.9927 XY= 1.0745 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0281 YY= -6.7806 ZZ= 0.7524 XY= 1.0745 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1454 YYY= 8.3070 ZZZ= 0.0000 XYY= -3.0179 XXY= -0.3890 XXZ= 0.0000 XZZ= 1.0495 YZZ= -0.4225 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.8025 YYYY= -279.0420 ZZZZ= -55.7642 XXXY= 88.0869 XXXZ= 0.0000 YYYX= 98.7501 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.8735 XXZZ= -117.5681 YYZZ= -49.7800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.2892 N-N= 2.433133065523D+02 E-N=-1.206612303627D+03 KE= 3.065941152994D+02 Symmetry A' KE= 2.921272794674D+02 Symmetry A" KE= 1.446683583202D+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 0.000522797 0.000000000 0.000003201 2 6 0.000204542 0.000000000 -0.000078730 3 8 -0.000098218 0.000000000 0.000020495 4 6 -0.000071998 0.000000000 0.000042010 5 6 0.000008492 0.000000000 0.000060880 6 1 0.000027911 0.000000000 -0.000038906 7 1 -0.000045594 -0.000148777 0.000003464 8 1 -0.000045594 0.000148777 0.000003464 9 1 0.000053260 0.000182210 -0.000036485 10 1 0.000053260 -0.000182210 -0.000036485 11 8 -0.000036600 0.000000000 0.000007742 12 1 0.000126526 0.000000000 -0.000129982 13 1 -0.000349392 0.000243059 0.000089668 14 1 -0.000349392 -0.000243059 0.000089668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522797 RMS 0.000144776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389284 RMS 0.000100347 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00595 0.00680 0.01055 0.01085 0.02352 Eigenvalues --- 0.05353 0.05663 0.05663 0.05831 0.07373 Eigenvalues --- 0.07466 0.11287 0.13604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21926 Eigenvalues --- 0.25000 0.25000 0.25000 0.31056 0.31708 Eigenvalues --- 0.34538 0.34620 0.34620 0.34659 0.34659 Eigenvalues --- 0.34688 0.34688 0.35167 0.38485 0.55007 Eigenvalues --- 1.01893 RFO step: Lambda=-5.22504864D-06 EMin= 5.94687880D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090464 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 6.45D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84681 -0.00006 0.00000 -0.00018 -0.00018 2.84663 R2 2.05405 -0.00007 0.00000 -0.00021 -0.00021 2.05384 R3 2.06297 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R4 2.06297 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R5 2.55126 -0.00010 0.00000 -0.00018 -0.00018 2.55108 R6 2.27890 0.00004 0.00000 0.00003 0.00003 2.27893 R7 2.73665 -0.00001 0.00000 -0.00002 -0.00002 2.73663 R8 2.85905 -0.00004 0.00000 -0.00014 -0.00014 2.85891 R9 2.06184 0.00011 0.00000 0.00031 0.00031 2.06216 R10 2.06184 0.00011 0.00000 0.00031 0.00031 2.06216 R11 2.06432 -0.00004 0.00000 -0.00011 -0.00011 2.06421 R12 2.06232 0.00010 0.00000 0.00029 0.00029 2.06261 R13 2.06232 0.00010 0.00000 0.00029 0.00029 2.06261 A1 1.91063 0.00015 0.00000 0.00009 0.00009 1.91072 A2 1.91970 -0.00009 0.00000 -0.00016 -0.00016 1.91954 A3 1.91970 -0.00009 0.00000 -0.00016 -0.00016 1.91954 A4 1.92218 -0.00018 0.00000 -0.00194 -0.00194 1.92024 A5 1.92218 -0.00018 0.00000 -0.00194 -0.00194 1.92024 A6 1.86918 0.00039 0.00000 0.00415 0.00415 1.87333 A7 1.93909 0.00008 0.00000 0.00034 0.00034 1.93943 A8 2.18764 -0.00006 0.00000 -0.00023 -0.00023 2.18741 A9 2.15645 -0.00003 0.00000 -0.00011 -0.00011 2.15634 A10 2.02782 0.00002 0.00000 0.00008 0.00008 2.02790 A11 1.87955 -0.00001 0.00000 -0.00036 -0.00036 1.87919 A12 1.89502 0.00000 0.00000 -0.00026 -0.00026 1.89476 A13 1.89502 0.00000 0.00000 -0.00026 -0.00026 1.89476 A14 1.95690 -0.00006 0.00000 -0.00038 -0.00038 1.95652 A15 1.95690 -0.00006 0.00000 -0.00038 -0.00038 1.95652 A16 1.87889 0.00012 0.00000 0.00161 0.00161 1.88050 A17 1.91329 0.00007 0.00000 0.00031 0.00031 1.91360 A18 1.93893 -0.00010 0.00000 -0.00057 -0.00057 1.93836 A19 1.93893 -0.00010 0.00000 -0.00057 -0.00057 1.93836 A20 1.89001 0.00000 0.00000 -0.00013 -0.00013 1.88988 A21 1.89001 0.00000 0.00000 -0.00013 -0.00013 1.88988 A22 1.89131 0.00014 0.00000 0.00110 0.00110 1.89241 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02734 -0.00018 0.00000 -0.00244 -0.00244 -1.02978 D4 2.11425 -0.00018 0.00000 -0.00244 -0.00244 2.11181 D5 1.02734 0.00018 0.00000 0.00244 0.00244 1.02978 D6 -2.11425 0.00018 0.00000 0.00244 0.00244 -2.11181 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.01903 -0.00007 0.00000 -0.00082 -0.00082 -1.01985 D11 1.01903 0.00007 0.00000 0.00082 0.00082 1.01985 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05340 -0.00002 0.00000 -0.00031 -0.00031 -1.05371 D14 1.05340 0.00002 0.00000 0.00031 0.00031 1.05371 D15 1.05800 0.00004 0.00000 0.00077 0.00077 1.05878 D16 -3.13699 0.00002 0.00000 0.00046 0.00046 -3.13653 D17 -1.03019 0.00006 0.00000 0.00109 0.00109 -1.02911 D18 -1.05800 -0.00004 0.00000 -0.00077 -0.00077 -1.05878 D19 1.03019 -0.00006 0.00000 -0.00109 -0.00109 1.02911 D20 3.13699 -0.00002 0.00000 -0.00046 -0.00046 3.13653 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002582 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-2.612805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000736 0.000000 -0.000103 2 6 0 0.000664 0.000000 1.506268 3 8 0 1.259922 0.000000 1.992781 4 6 0 1.387806 0.000000 3.435283 5 6 0 2.864224 0.000000 3.765393 6 1 0 2.998066 0.000000 4.849495 7 1 0 3.356859 -0.885415 3.359573 8 1 0 3.356859 0.885415 3.359573 9 1 0 0.879050 0.881405 3.829124 10 1 0 0.879050 -0.881405 3.829124 11 8 0 -0.983241 0.000000 2.203600 12 1 0 -1.023900 0.000000 -0.362523 13 1 0 0.529125 0.879432 -0.373117 14 1 0 0.529125 -0.879432 -0.373117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506372 0.000000 3 O 2.357358 1.349973 0.000000 4 C 3.704841 2.375976 1.448160 0.000000 5 C 4.730594 3.647413 2.390803 1.512872 0.000000 6 H 5.701104 4.490166 3.343944 2.143113 1.092333 7 H 4.830625 3.934811 2.655037 2.160291 1.091484 8 H 4.830625 3.934811 2.655037 2.160291 1.091484 9 H 4.026325 2.635166 2.072220 1.091246 2.172982 10 H 4.026325 2.635166 2.072220 1.091246 2.172982 11 O 2.413404 1.205960 2.253048 2.671873 4.152371 12 H 1.086843 2.131223 3.280747 4.498851 5.670732 13 H 1.091666 2.141206 2.627725 4.001831 4.832531 14 H 1.091666 2.141206 2.627725 4.001831 4.832531 6 7 8 9 10 6 H 0.000000 7 H 1.769903 0.000000 8 H 1.769903 1.770829 0.000000 9 H 2.511625 3.079231 2.521910 0.000000 10 H 2.511625 2.521910 3.079231 1.762811 0.000000 11 O 4.780331 4.577848 4.577848 2.624373 2.624373 12 H 6.583415 5.816271 5.816271 4.687004 4.687004 13 H 5.843351 5.004372 4.682851 4.216786 4.569664 14 H 5.843351 4.682851 5.004372 4.569664 4.216786 11 12 13 14 11 O 0.000000 12 H 2.566445 0.000000 13 H 3.114502 1.784769 0.000000 14 H 3.114502 1.784769 1.758863 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314087 0.025275 0.000000 2 6 0 0.910560 -0.521777 0.000000 3 8 0 0.000000 0.474871 0.000000 4 6 0 -1.390481 0.070233 0.000000 5 6 0 -2.234166 1.326010 0.000000 6 1 0 -3.292873 1.057064 0.000000 7 1 0 -2.034929 1.932378 0.885415 8 1 0 -2.034929 1.932378 -0.885415 9 1 0 -1.572703 -0.546807 -0.881405 10 1 0 -1.572703 -0.546807 0.881405 11 8 0 0.618094 -1.691736 0.000000 12 1 0 3.023830 -0.797825 0.000000 13 1 0 2.469776 0.653046 -0.879432 14 1 0 2.469776 0.653046 0.879432 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4576057 2.0785753 1.7220126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3204256822 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 4.64D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/402042/Gau-2102.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000252 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') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -307.811504431 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272231 0.000000000 -0.000022825 2 6 0.000073131 0.000000000 0.000009795 3 8 -0.000053966 0.000000000 -0.000058226 4 6 -0.000092996 0.000000000 0.000062817 5 6 0.000069001 0.000000000 -0.000007602 6 1 0.000006665 0.000000000 0.000000221 7 1 -0.000012883 -0.000004443 0.000012417 8 1 -0.000012883 0.000004443 0.000012417 9 1 0.000019352 -0.000001000 -0.000019620 10 1 0.000019352 0.000001000 -0.000019620 11 8 -0.000047592 0.000000000 0.000034271 12 1 -0.000038748 0.000000000 -0.000045398 13 1 -0.000100331 0.000028410 0.000020676 14 1 -0.000100331 -0.000028410 0.000020676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272231 RMS 0.000056829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081640 RMS 0.000026758 Search for a local minimum. Step number 2 out of a maximum of 65 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 DE= -3.08D-06 DEPred=-2.61D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-03 DXNew= 5.0454D-01 2.3229D-02 Trust test= 1.18D+00 RLast= 7.74D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00595 0.00680 0.01055 0.01085 0.02352 Eigenvalues --- 0.05357 0.05360 0.05667 0.05833 0.06122 Eigenvalues --- 0.07383 0.11291 0.13601 0.15719 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.21936 Eigenvalues --- 0.24991 0.25000 0.25154 0.31209 0.31807 Eigenvalues --- 0.34528 0.34559 0.34620 0.34659 0.34669 Eigenvalues --- 0.34688 0.34919 0.35902 0.38571 0.54879 Eigenvalues --- 1.01893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.16268902D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25667 -0.25667 Iteration 1 RMS(Cart)= 0.00025345 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.96D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84663 0.00002 -0.00005 0.00013 0.00009 2.84672 R2 2.05384 0.00005 -0.00005 0.00024 0.00018 2.05402 R3 2.06295 -0.00003 0.00000 -0.00012 -0.00012 2.06283 R4 2.06295 -0.00003 0.00000 -0.00012 -0.00012 2.06283 R5 2.55108 -0.00006 -0.00005 -0.00008 -0.00013 2.55095 R6 2.27893 0.00006 0.00001 0.00007 0.00007 2.27901 R7 2.73663 0.00004 -0.00001 0.00012 0.00012 2.73674 R8 2.85891 0.00006 -0.00004 0.00026 0.00022 2.85914 R9 2.06216 -0.00002 0.00008 -0.00014 -0.00005 2.06210 R10 2.06216 -0.00002 0.00008 -0.00014 -0.00005 2.06210 R11 2.06421 0.00000 -0.00003 0.00002 0.00000 2.06421 R12 2.06261 -0.00001 0.00007 -0.00009 -0.00001 2.06259 R13 2.06261 -0.00001 0.00007 -0.00009 -0.00001 2.06259 A1 1.91072 0.00001 0.00002 -0.00021 -0.00019 1.91053 A2 1.91954 0.00000 -0.00004 0.00015 0.00011 1.91965 A3 1.91954 0.00000 -0.00004 0.00015 0.00011 1.91965 A4 1.92024 -0.00004 -0.00050 -0.00017 -0.00067 1.91957 A5 1.92024 -0.00004 -0.00050 -0.00017 -0.00067 1.91957 A6 1.87333 0.00008 0.00106 0.00025 0.00132 1.87465 A7 1.93943 -0.00002 0.00009 -0.00016 -0.00007 1.93936 A8 2.18741 0.00001 -0.00006 0.00010 0.00005 2.18746 A9 2.15634 0.00001 -0.00003 0.00006 0.00003 2.15637 A10 2.02790 0.00001 0.00002 0.00005 0.00007 2.02797 A11 1.87919 -0.00001 -0.00009 -0.00002 -0.00011 1.87908 A12 1.89476 0.00000 -0.00007 -0.00001 -0.00007 1.89469 A13 1.89476 0.00000 -0.00007 -0.00001 -0.00007 1.89469 A14 1.95652 0.00000 -0.00010 0.00006 -0.00004 1.95648 A15 1.95652 0.00000 -0.00010 0.00006 -0.00004 1.95648 A16 1.88050 0.00002 0.00041 -0.00008 0.00033 1.88083 A17 1.91360 0.00001 0.00008 0.00000 0.00008 1.91369 A18 1.93836 -0.00001 -0.00015 0.00007 -0.00008 1.93828 A19 1.93836 -0.00001 -0.00015 0.00007 -0.00008 1.93828 A20 1.88988 0.00000 -0.00003 -0.00004 -0.00007 1.88982 A21 1.88988 0.00000 -0.00003 -0.00004 -0.00007 1.88982 A22 1.89241 0.00002 0.00028 -0.00007 0.00021 1.89262 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02978 -0.00005 -0.00063 -0.00025 -0.00088 -1.03066 D4 2.11181 -0.00005 -0.00063 -0.00025 -0.00088 2.11094 D5 1.02978 0.00005 0.00063 0.00025 0.00088 1.03066 D6 -2.11181 0.00005 0.00063 0.00025 0.00088 -2.11094 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.01985 -0.00001 -0.00021 0.00005 -0.00015 -1.02000 D11 1.01985 0.00001 0.00021 -0.00005 0.00015 1.02000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05371 0.00000 -0.00008 0.00000 -0.00008 -1.05379 D14 1.05371 0.00000 0.00008 0.00000 0.00008 1.05379 D15 1.05878 0.00001 0.00020 -0.00001 0.00019 1.05896 D16 -3.13653 0.00000 0.00012 -0.00001 0.00011 -3.13642 D17 -1.02911 0.00001 0.00028 -0.00001 0.00027 -1.02884 D18 -1.05878 -0.00001 -0.00020 0.00001 -0.00019 -1.05896 D19 1.02911 -0.00001 -0.00028 0.00001 -0.00027 1.02884 D20 3.13653 0.00000 -0.00012 0.00001 -0.00011 3.13642 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.053031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0868 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.35 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.206 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4482 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5129 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0912 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,12) 109.4762 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.9814 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9814 -DE/DX = 0.0 ! ! A4 A(12,1,13) 110.0217 -DE/DX = 0.0 ! ! A5 A(12,1,14) 110.0217 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.3339 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 111.1212 -DE/DX = 0.0 ! ! A8 A(1,2,11) 125.3294 -DE/DX = 0.0 ! ! A9 A(3,2,11) 123.5494 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1902 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.6696 -DE/DX = 0.0 ! ! A12 A(3,4,9) 108.5619 -DE/DX = 0.0 ! ! A13 A(3,4,10) 108.5619 -DE/DX = 0.0 ! ! A14 A(5,4,9) 112.1004 -DE/DX = 0.0 ! ! A15 A(5,4,10) 112.1004 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.7446 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.6414 -DE/DX = 0.0 ! ! A18 A(4,5,7) 111.0597 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.0597 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.2824 -DE/DX = 0.0 ! ! A21 A(6,5,8) 108.2824 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.4272 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -59.0021 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 120.9979 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 59.0021 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -120.9979 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -58.4329 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 58.4329 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) -60.3732 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 60.3732 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 60.6634 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -179.7097 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) -58.9634 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -60.6634 -DE/DX = 0.0 ! ! D19 D(10,4,5,7) 58.9634 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 179.7097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000736 0.000000 -0.000103 2 6 0 0.000664 0.000000 1.506268 3 8 0 1.259922 0.000000 1.992781 4 6 0 1.387806 0.000000 3.435283 5 6 0 2.864224 0.000000 3.765393 6 1 0 2.998066 0.000000 4.849495 7 1 0 3.356859 -0.885415 3.359573 8 1 0 3.356859 0.885415 3.359573 9 1 0 0.879050 0.881405 3.829124 10 1 0 0.879050 -0.881405 3.829124 11 8 0 -0.983241 0.000000 2.203600 12 1 0 -1.023900 0.000000 -0.362523 13 1 0 0.529125 0.879432 -0.373117 14 1 0 0.529125 -0.879432 -0.373117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506372 0.000000 3 O 2.357358 1.349973 0.000000 4 C 3.704841 2.375976 1.448160 0.000000 5 C 4.730594 3.647413 2.390803 1.512872 0.000000 6 H 5.701104 4.490166 3.343944 2.143113 1.092333 7 H 4.830625 3.934811 2.655037 2.160291 1.091484 8 H 4.830625 3.934811 2.655037 2.160291 1.091484 9 H 4.026325 2.635166 2.072220 1.091246 2.172982 10 H 4.026325 2.635166 2.072220 1.091246 2.172982 11 O 2.413404 1.205960 2.253048 2.671873 4.152371 12 H 1.086843 2.131223 3.280747 4.498851 5.670732 13 H 1.091666 2.141206 2.627725 4.001831 4.832531 14 H 1.091666 2.141206 2.627725 4.001831 4.832531 6 7 8 9 10 6 H 0.000000 7 H 1.769903 0.000000 8 H 1.769903 1.770829 0.000000 9 H 2.511625 3.079231 2.521910 0.000000 10 H 2.511625 2.521910 3.079231 1.762811 0.000000 11 O 4.780331 4.577848 4.577848 2.624373 2.624373 12 H 6.583415 5.816271 5.816271 4.687004 4.687004 13 H 5.843351 5.004372 4.682851 4.216786 4.569664 14 H 5.843351 4.682851 5.004372 4.569664 4.216786 11 12 13 14 11 O 0.000000 12 H 2.566445 0.000000 13 H 3.114502 1.784769 0.000000 14 H 3.114502 1.784769 1.758863 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314087 0.025275 0.000000 2 6 0 0.910560 -0.521777 0.000000 3 8 0 0.000000 0.474871 0.000000 4 6 0 -1.390481 0.070233 0.000000 5 6 0 -2.234166 1.326010 0.000000 6 1 0 -3.292873 1.057064 0.000000 7 1 0 -2.034929 1.932378 0.885415 8 1 0 -2.034929 1.932378 -0.885415 9 1 0 -1.572703 -0.546807 -0.881405 10 1 0 -1.572703 -0.546807 0.881405 11 8 0 0.618094 -1.691736 0.000000 12 1 0 3.023830 -0.797825 0.000000 13 1 0 2.469776 0.653046 -0.879432 14 1 0 2.469776 0.653046 0.879432 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4576057 2.0785753 1.7220126 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16921 -19.11202 -10.30293 -10.23096 -10.18162 Alpha occ. eigenvalues -- -10.17253 -1.10911 -1.02301 -0.79259 -0.74452 Alpha occ. eigenvalues -- -0.64556 -0.57482 -0.50269 -0.49877 -0.47599 Alpha occ. eigenvalues -- -0.45235 -0.42263 -0.40878 -0.39761 -0.39363 Alpha occ. eigenvalues -- -0.36277 -0.35991 -0.31071 -0.28186 Alpha virt. eigenvalues -- 0.00097 0.00116 0.01520 0.03114 0.03595 Alpha virt. eigenvalues -- 0.04537 0.05371 0.06110 0.07196 0.08049 Alpha virt. eigenvalues -- 0.08844 0.09175 0.11183 0.11633 0.11925 Alpha virt. eigenvalues -- 0.13896 0.14369 0.16051 0.16216 0.18489 Alpha virt. eigenvalues -- 0.18671 0.19773 0.20035 0.21310 0.22424 Alpha virt. eigenvalues -- 0.23650 0.24109 0.24726 0.26477 0.26864 Alpha virt. eigenvalues -- 0.28710 0.29271 0.32209 0.33249 0.34356 Alpha virt. eigenvalues -- 0.35504 0.38806 0.39124 0.41186 0.44351 Alpha virt. eigenvalues -- 0.45823 0.46434 0.47804 0.48042 0.53187 Alpha virt. eigenvalues -- 0.53778 0.54534 0.56202 0.57563 0.58814 Alpha virt. eigenvalues -- 0.59781 0.60006 0.62379 0.64588 0.65439 Alpha virt. eigenvalues -- 0.67059 0.69775 0.71454 0.72983 0.76518 Alpha virt. eigenvalues -- 0.78524 0.79503 0.81372 0.85126 0.87570 Alpha virt. eigenvalues -- 0.89845 0.91384 0.97069 0.98385 0.98505 Alpha virt. eigenvalues -- 1.04424 1.07515 1.08273 1.10145 1.13401 Alpha virt. eigenvalues -- 1.13971 1.16709 1.17950 1.18321 1.20414 Alpha virt. eigenvalues -- 1.21470 1.25410 1.26032 1.31866 1.33638 Alpha virt. eigenvalues -- 1.43304 1.43870 1.44971 1.45704 1.51148 Alpha virt. eigenvalues -- 1.54837 1.56776 1.62246 1.67797 1.68637 Alpha virt. eigenvalues -- 1.71891 1.73998 1.76351 1.78095 1.84479 Alpha virt. eigenvalues -- 1.87388 1.96307 1.96897 1.99880 2.04910 Alpha virt. eigenvalues -- 2.09525 2.13240 2.15810 2.20912 2.21055 Alpha virt. eigenvalues -- 2.22915 2.22999 2.28405 2.29270 2.34151 Alpha virt. eigenvalues -- 2.34450 2.36409 2.39390 2.45744 2.47180 Alpha virt. eigenvalues -- 2.48431 2.53714 2.56364 2.62060 2.64394 Alpha virt. eigenvalues -- 2.67270 2.67806 2.71655 2.73959 2.80064 Alpha virt. eigenvalues -- 2.83158 2.85925 2.88755 3.11159 3.13303 Alpha virt. eigenvalues -- 3.17176 3.23637 3.23929 3.24428 3.30174 Alpha virt. eigenvalues -- 3.31765 3.32422 3.34184 3.38729 3.41490 Alpha virt. eigenvalues -- 3.42438 3.46004 3.46805 3.51321 3.55187 Alpha virt. eigenvalues -- 3.56583 3.59673 3.63643 3.70112 3.73481 Alpha virt. eigenvalues -- 3.93952 4.03888 4.19364 4.20286 4.22383 Alpha virt. eigenvalues -- 4.22626 4.27227 4.38137 4.49864 4.99841 Alpha virt. eigenvalues -- 5.06523 5.28376 5.37604 5.75786 6.07751 Alpha virt. eigenvalues -- 6.77675 6.88258 6.94234 7.00966 7.01969 Alpha virt. eigenvalues -- 7.12179 7.21869 7.25215 7.44083 7.48905 Alpha virt. eigenvalues -- 23.91159 23.98193 23.99500 24.14703 49.98716 Alpha virt. eigenvalues -- 50.00439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342896 0.075578 -0.120159 -0.053695 0.000932 0.000658 2 C 0.075578 4.869616 0.252866 -0.117378 0.022954 0.003449 3 O -0.120159 0.252866 8.323195 0.128155 -0.049405 0.010805 4 C -0.053695 -0.117378 0.128155 5.123649 0.112822 -0.053396 5 C 0.000932 0.022954 -0.049405 0.112822 5.190247 0.417031 6 H 0.000658 0.003449 0.010805 -0.053396 0.417031 0.556146 7 H -0.000421 -0.001671 -0.001974 -0.035207 0.414087 -0.027547 8 H -0.000421 -0.001671 -0.001974 -0.035207 0.414087 -0.027547 9 H 0.001178 -0.001220 -0.038963 0.427621 -0.039292 -0.003295 10 H 0.001178 -0.001220 -0.038963 0.427621 -0.039292 -0.003295 11 O 0.017523 0.392997 -0.075443 -0.052273 0.018277 0.000478 12 H 0.467084 -0.085387 0.006674 -0.002733 0.000282 -0.000001 13 H 0.386955 -0.022915 0.000992 0.002792 -0.000477 -0.000001 14 H 0.386955 -0.022915 0.000992 0.002792 -0.000477 -0.000001 7 8 9 10 11 12 1 C -0.000421 -0.000421 0.001178 0.001178 0.017523 0.467084 2 C -0.001671 -0.001671 -0.001220 -0.001220 0.392997 -0.085387 3 O -0.001974 -0.001974 -0.038963 -0.038963 -0.075443 0.006674 4 C -0.035207 -0.035207 0.427621 0.427621 -0.052273 -0.002733 5 C 0.414087 0.414087 -0.039292 -0.039292 0.018277 0.000282 6 H -0.027547 -0.027547 -0.003295 -0.003295 0.000478 -0.000001 7 H 0.560479 -0.031194 0.007039 -0.007071 -0.000216 0.000001 8 H -0.031194 0.560479 -0.007071 0.007039 -0.000216 0.000001 9 H 0.007039 -0.007071 0.567176 -0.041863 0.000557 0.000041 10 H -0.007071 0.007039 -0.041863 0.567176 0.000557 0.000041 11 O -0.000216 -0.000216 0.000557 0.000557 8.150843 0.000546 12 H 0.000001 0.000001 0.000041 0.000041 0.000546 0.517014 13 H 0.000017 -0.000017 0.000036 -0.000037 0.000377 -0.025257 14 H -0.000017 0.000017 -0.000037 0.000036 0.000377 -0.025257 13 14 1 C 0.386955 0.386955 2 C -0.022915 -0.022915 3 O 0.000992 0.000992 4 C 0.002792 0.002792 5 C -0.000477 -0.000477 6 H -0.000001 -0.000001 7 H 0.000017 -0.000017 8 H -0.000017 0.000017 9 H 0.000036 -0.000037 10 H -0.000037 0.000036 11 O 0.000377 0.000377 12 H -0.025257 -0.025257 13 H 0.543699 -0.026566 14 H -0.026566 0.543699 Mulliken charges: 1 1 C -0.506240 2 C 0.636918 3 O -0.396798 4 C 0.124437 5 C -0.461778 6 H 0.126516 7 H 0.123694 8 H 0.123694 9 H 0.128094 10 H 0.128094 11 O -0.454385 12 H 0.146951 13 H 0.140402 14 H 0.140402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078486 2 C 0.636918 3 O -0.396798 4 C 0.380624 5 C -0.087873 11 O -0.454385 Electronic spatial extent (au): = 722.5476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3558 Y= 2.0698 Z= 0.0000 Tot= 2.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7148 YY= -43.5405 ZZ= -35.9805 XY= 1.0644 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0305 YY= -6.7953 ZZ= 0.7648 XY= 1.0644 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1550 YYY= 8.2902 ZZZ= 0.0000 XYY= -3.0235 XXY= -0.4015 XXZ= 0.0000 XZZ= 1.0615 YZZ= -0.4203 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.5788 YYYY= -279.2029 ZZZZ= -55.7710 XXXY= 88.1430 XXXZ= 0.0000 YYYX= 98.8444 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.9202 XXZZ= -117.4731 YYZZ= -49.8047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.3197 N-N= 2.433204256822D+02 E-N=-1.206626959790D+03 KE= 3.065941964569D+02 Symmetry A' KE= 2.921283270938D+02 Symmetry A" KE= 1.446586936311D+01 B after Tr= -0.000997 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 O,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.50637154 B2=1.34997265 B3=1.44816042 B4=1.512872 B5=1.0923331 B6=1.091484 B7=1.091484 B8=1.09124643 B9=1.09124643 B10=1.20595997 B11=1.08684305 B12=1.09166596 B13=1.09166596 A1=111.12120707 A2=116.1902242 A3=107.66962133 A4=109.6414216 A5=111.05967537 A6=111.05967537 A7=112.10042612 A8=112.10042612 A9=125.32944113 A10=109.47623988 A11=109.98144599 A12=109.98144599 D1=180. D2=180. D3=180. D4=-60.37317078 D5=60.37317078 D6=60.66342708 D7=-60.66342708 D8=180. D9=180. D10=-59.00212743 D11=59.00212743 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C4H8O2\CESCHWARZ\02-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H8O2 342 EtOAc\\0,1\C,0.0010114371,0.,-0.0002072163\C,0.000939148,0.,1.5061643 214\O,1.2601975918,0.,1.9926767326\C,1.3880815542,0.,3.4351795185\C,2. 8644993808,0.,3.7652887425\H,2.9983416156,0.,4.8493910723\H,3.35713387 78,-0.8854145839,3.3594691007\H,3.3571338778,0.8854145839,3.3594691007 \H,0.8793254363,0.8814053205,3.8290203974\H,0.8793254363,-0.8814053205 ,3.8290203974\O,-0.9829653653,0.,2.203495917\H,-1.0236248879,0.,-0.362 6271688\H,0.529400667,0.8794315255,-0.3732213945\H,0.529400667,-0.8794 315255,-0.3732213945\\Version=EM64L-G09RevD.01\State=1-A'\HF=-307.8115 044\RMSD=3.988e-09\RMSF=5.683e-05\Dipole=0.8095729,0.,-0.1652464\Quadr upole=-4.3302883,0.568603,3.7616852,0.,2.6435484,0.\PG=CS [SG(C4H2O2), X(H6)]\\@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 2 minutes 59.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 14:11:00 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/402042/Gau-2102.chk" ---------------- C4H8O2 342 EtOAc ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0007362172,0.,-0.0001032886 C,0,0.000663928,0.,1.5062682492 O,0,1.2599223718,0.,1.9927806604 C,0,1.3878063342,0.,3.4352834463 C,0,2.8642241608,0.,3.7653926703 H,0,2.9980663956,0.,4.849495 H,0,3.3568586578,-0.8854145839,3.3595730284 H,0,3.3568586578,0.8854145839,3.3595730284 H,0,0.8790502163,0.8814053205,3.8291243252 H,0,0.8790502163,-0.8814053205,3.8291243252 O,0,-0.9832405853,0.,2.2035998447 H,0,-1.0239001079,0.,-0.3625232411 H,0,0.529125447,0.8794315255,-0.3731174668 H,0,0.529125447,-0.8794315255,-0.3731174668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.35 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.206 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4482 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5129 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 109.4762 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.9814 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.9814 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 110.0217 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 110.0217 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.3339 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1212 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 125.3294 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 123.5494 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.1902 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.6696 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 108.5619 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 108.5619 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 112.1004 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 112.1004 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.7446 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 109.6414 calculate D2E/DX2 analytically ! ! A18 A(4,5,7) 111.0597 calculate D2E/DX2 analytically ! ! A19 A(4,5,8) 111.0597 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 108.2824 calculate D2E/DX2 analytically ! ! A21 A(6,5,8) 108.2824 calculate D2E/DX2 analytically ! ! A22 A(7,5,8) 108.4272 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -59.0021 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 120.9979 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 59.0021 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -120.9979 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -58.4329 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 58.4329 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,7) -60.3732 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 60.3732 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,6) 60.6634 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,7) -179.7097 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,8) -58.9634 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -60.6634 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,7) 58.9634 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 179.7097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000736 0.000000 -0.000103 2 6 0 0.000664 0.000000 1.506268 3 8 0 1.259922 0.000000 1.992781 4 6 0 1.387806 0.000000 3.435283 5 6 0 2.864224 0.000000 3.765393 6 1 0 2.998066 0.000000 4.849495 7 1 0 3.356859 -0.885415 3.359573 8 1 0 3.356859 0.885415 3.359573 9 1 0 0.879050 0.881405 3.829124 10 1 0 0.879050 -0.881405 3.829124 11 8 0 -0.983241 0.000000 2.203600 12 1 0 -1.023900 0.000000 -0.362523 13 1 0 0.529125 0.879432 -0.373117 14 1 0 0.529125 -0.879432 -0.373117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506372 0.000000 3 O 2.357358 1.349973 0.000000 4 C 3.704841 2.375976 1.448160 0.000000 5 C 4.730594 3.647413 2.390803 1.512872 0.000000 6 H 5.701104 4.490166 3.343944 2.143113 1.092333 7 H 4.830625 3.934811 2.655037 2.160291 1.091484 8 H 4.830625 3.934811 2.655037 2.160291 1.091484 9 H 4.026325 2.635166 2.072220 1.091246 2.172982 10 H 4.026325 2.635166 2.072220 1.091246 2.172982 11 O 2.413404 1.205960 2.253048 2.671873 4.152371 12 H 1.086843 2.131223 3.280747 4.498851 5.670732 13 H 1.091666 2.141206 2.627725 4.001831 4.832531 14 H 1.091666 2.141206 2.627725 4.001831 4.832531 6 7 8 9 10 6 H 0.000000 7 H 1.769903 0.000000 8 H 1.769903 1.770829 0.000000 9 H 2.511625 3.079231 2.521910 0.000000 10 H 2.511625 2.521910 3.079231 1.762811 0.000000 11 O 4.780331 4.577848 4.577848 2.624373 2.624373 12 H 6.583415 5.816271 5.816271 4.687004 4.687004 13 H 5.843351 5.004372 4.682851 4.216786 4.569664 14 H 5.843351 4.682851 5.004372 4.569664 4.216786 11 12 13 14 11 O 0.000000 12 H 2.566445 0.000000 13 H 3.114502 1.784769 0.000000 14 H 3.114502 1.784769 1.758863 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 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 2.314087 0.025275 0.000000 2 6 0 0.910560 -0.521777 0.000000 3 8 0 0.000000 0.474871 0.000000 4 6 0 -1.390481 0.070233 0.000000 5 6 0 -2.234166 1.326010 0.000000 6 1 0 -3.292873 1.057064 0.000000 7 1 0 -2.034929 1.932378 0.885415 8 1 0 -2.034929 1.932378 -0.885415 9 1 0 -1.572703 -0.546807 -0.881405 10 1 0 -1.572703 -0.546807 0.881405 11 8 0 0.618094 -1.691736 0.000000 12 1 0 3.023830 -0.797825 0.000000 13 1 0 2.469776 0.653046 -0.879432 14 1 0 2.469776 0.653046 0.879432 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4576057 2.0785753 1.7220126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 154 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 142 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 243.3204256822 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 210 RedAO= T EigKep= 4.64D-05 NBF= 142 68 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 142 68 Initial guess from the checkpoint file: "/scratch/webmo-13362/402042/Gau-2102.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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -307.811504431 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 210 NOA= 24 NOB= 24 NVA= 186 NVB= 186 **** Warning!!: The largest alpha MO coefficient is 0.57564659D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.24D-14 2.78D-09 XBig12= 4.25D+01 2.93D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.24D-14 2.78D-09 XBig12= 1.70D+01 1.47D+00. 36 vectors produced by pass 2 Test12= 1.24D-14 2.78D-09 XBig12= 2.12D-01 6.81D-02. 36 vectors produced by pass 3 Test12= 1.24D-14 2.78D-09 XBig12= 7.37D-04 3.37D-03. 36 vectors produced by pass 4 Test12= 1.24D-14 2.78D-09 XBig12= 1.48D-06 1.70D-04. 25 vectors produced by pass 5 Test12= 1.24D-14 2.78D-09 XBig12= 1.87D-09 4.54D-06. 6 vectors produced by pass 6 Test12= 1.24D-14 2.78D-09 XBig12= 2.37D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 1.24D-14 2.78D-09 XBig12= 1.47D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 214 with 36 vectors. Isotropic polarizability for W= 0.000000 56.87 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16921 -19.11202 -10.30293 -10.23096 -10.18162 Alpha occ. eigenvalues -- -10.17253 -1.10911 -1.02301 -0.79259 -0.74452 Alpha occ. eigenvalues -- -0.64556 -0.57482 -0.50269 -0.49877 -0.47599 Alpha occ. eigenvalues -- -0.45235 -0.42263 -0.40878 -0.39761 -0.39363 Alpha occ. eigenvalues -- -0.36277 -0.35991 -0.31071 -0.28186 Alpha virt. eigenvalues -- 0.00097 0.00116 0.01520 0.03114 0.03595 Alpha virt. eigenvalues -- 0.04537 0.05371 0.06110 0.07196 0.08049 Alpha virt. eigenvalues -- 0.08844 0.09175 0.11183 0.11633 0.11925 Alpha virt. eigenvalues -- 0.13896 0.14369 0.16051 0.16216 0.18489 Alpha virt. eigenvalues -- 0.18671 0.19773 0.20035 0.21310 0.22424 Alpha virt. eigenvalues -- 0.23650 0.24109 0.24726 0.26477 0.26864 Alpha virt. eigenvalues -- 0.28710 0.29271 0.32209 0.33249 0.34356 Alpha virt. eigenvalues -- 0.35504 0.38806 0.39124 0.41186 0.44351 Alpha virt. eigenvalues -- 0.45823 0.46434 0.47804 0.48042 0.53187 Alpha virt. eigenvalues -- 0.53778 0.54534 0.56202 0.57563 0.58814 Alpha virt. eigenvalues -- 0.59781 0.60006 0.62379 0.64588 0.65439 Alpha virt. eigenvalues -- 0.67059 0.69775 0.71454 0.72983 0.76518 Alpha virt. eigenvalues -- 0.78524 0.79503 0.81372 0.85126 0.87570 Alpha virt. eigenvalues -- 0.89845 0.91384 0.97069 0.98385 0.98505 Alpha virt. eigenvalues -- 1.04424 1.07515 1.08273 1.10145 1.13401 Alpha virt. eigenvalues -- 1.13971 1.16709 1.17950 1.18321 1.20414 Alpha virt. eigenvalues -- 1.21470 1.25410 1.26032 1.31866 1.33638 Alpha virt. eigenvalues -- 1.43304 1.43870 1.44971 1.45704 1.51148 Alpha virt. eigenvalues -- 1.54837 1.56776 1.62246 1.67797 1.68637 Alpha virt. eigenvalues -- 1.71891 1.73998 1.76351 1.78095 1.84479 Alpha virt. eigenvalues -- 1.87388 1.96307 1.96897 1.99880 2.04910 Alpha virt. eigenvalues -- 2.09525 2.13240 2.15810 2.20912 2.21055 Alpha virt. eigenvalues -- 2.22915 2.22999 2.28405 2.29270 2.34151 Alpha virt. eigenvalues -- 2.34450 2.36409 2.39390 2.45744 2.47180 Alpha virt. eigenvalues -- 2.48431 2.53714 2.56364 2.62060 2.64394 Alpha virt. eigenvalues -- 2.67270 2.67806 2.71655 2.73959 2.80064 Alpha virt. eigenvalues -- 2.83158 2.85925 2.88755 3.11159 3.13303 Alpha virt. eigenvalues -- 3.17176 3.23637 3.23929 3.24428 3.30174 Alpha virt. eigenvalues -- 3.31765 3.32422 3.34184 3.38729 3.41490 Alpha virt. eigenvalues -- 3.42438 3.46004 3.46805 3.51321 3.55187 Alpha virt. eigenvalues -- 3.56583 3.59673 3.63643 3.70112 3.73481 Alpha virt. eigenvalues -- 3.93952 4.03888 4.19364 4.20286 4.22383 Alpha virt. eigenvalues -- 4.22626 4.27227 4.38137 4.49864 4.99841 Alpha virt. eigenvalues -- 5.06523 5.28376 5.37604 5.75786 6.07751 Alpha virt. eigenvalues -- 6.77675 6.88258 6.94234 7.00966 7.01969 Alpha virt. eigenvalues -- 7.12179 7.21869 7.25215 7.44083 7.48905 Alpha virt. eigenvalues -- 23.91159 23.98193 23.99500 24.14703 49.98716 Alpha virt. eigenvalues -- 50.00439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342896 0.075578 -0.120159 -0.053695 0.000932 0.000658 2 C 0.075578 4.869616 0.252866 -0.117378 0.022954 0.003449 3 O -0.120159 0.252866 8.323195 0.128155 -0.049405 0.010805 4 C -0.053695 -0.117378 0.128155 5.123649 0.112822 -0.053396 5 C 0.000932 0.022954 -0.049405 0.112822 5.190248 0.417031 6 H 0.000658 0.003449 0.010805 -0.053396 0.417031 0.556146 7 H -0.000421 -0.001671 -0.001974 -0.035207 0.414087 -0.027547 8 H -0.000421 -0.001671 -0.001974 -0.035207 0.414087 -0.027547 9 H 0.001178 -0.001220 -0.038963 0.427621 -0.039292 -0.003295 10 H 0.001178 -0.001220 -0.038963 0.427621 -0.039292 -0.003295 11 O 0.017523 0.392997 -0.075443 -0.052273 0.018277 0.000478 12 H 0.467084 -0.085387 0.006674 -0.002733 0.000282 -0.000001 13 H 0.386955 -0.022915 0.000992 0.002792 -0.000477 -0.000001 14 H 0.386955 -0.022915 0.000992 0.002792 -0.000477 -0.000001 7 8 9 10 11 12 1 C -0.000421 -0.000421 0.001178 0.001178 0.017523 0.467084 2 C -0.001671 -0.001671 -0.001220 -0.001220 0.392997 -0.085387 3 O -0.001974 -0.001974 -0.038963 -0.038963 -0.075443 0.006674 4 C -0.035207 -0.035207 0.427621 0.427621 -0.052273 -0.002733 5 C 0.414087 0.414087 -0.039292 -0.039292 0.018277 0.000282 6 H -0.027547 -0.027547 -0.003295 -0.003295 0.000478 -0.000001 7 H 0.560479 -0.031194 0.007039 -0.007071 -0.000216 0.000001 8 H -0.031194 0.560479 -0.007071 0.007039 -0.000216 0.000001 9 H 0.007039 -0.007071 0.567176 -0.041863 0.000557 0.000041 10 H -0.007071 0.007039 -0.041863 0.567176 0.000557 0.000041 11 O -0.000216 -0.000216 0.000557 0.000557 8.150843 0.000546 12 H 0.000001 0.000001 0.000041 0.000041 0.000546 0.517014 13 H 0.000017 -0.000017 0.000036 -0.000037 0.000377 -0.025257 14 H -0.000017 0.000017 -0.000037 0.000036 0.000377 -0.025257 13 14 1 C 0.386955 0.386955 2 C -0.022915 -0.022915 3 O 0.000992 0.000992 4 C 0.002792 0.002792 5 C -0.000477 -0.000477 6 H -0.000001 -0.000001 7 H 0.000017 -0.000017 8 H -0.000017 0.000017 9 H 0.000036 -0.000037 10 H -0.000037 0.000036 11 O 0.000377 0.000377 12 H -0.025257 -0.025257 13 H 0.543699 -0.026566 14 H -0.026566 0.543699 Mulliken charges: 1 1 C -0.506240 2 C 0.636918 3 O -0.396798 4 C 0.124437 5 C -0.461778 6 H 0.126516 7 H 0.123694 8 H 0.123694 9 H 0.128094 10 H 0.128094 11 O -0.454385 12 H 0.146950 13 H 0.140402 14 H 0.140402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078486 2 C 0.636918 3 O -0.396798 4 C 0.380624 5 C -0.087873 11 O -0.454385 APT charges: 1 1 C -0.078245 2 C 1.188665 3 O -0.910326 4 C 0.521231 5 C 0.043145 6 H -0.007714 7 H -0.005991 8 H -0.005991 9 H -0.035928 10 H -0.035928 11 O -0.740209 12 H 0.019700 13 H 0.023796 14 H 0.023796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010952 2 C 1.188665 3 O -0.910326 4 C 0.449374 5 C 0.023449 11 O -0.740209 Electronic spatial extent (au): = 722.5476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3558 Y= 2.0698 Z= 0.0000 Tot= 2.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7148 YY= -43.5405 ZZ= -35.9805 XY= 1.0644 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0305 YY= -6.7953 ZZ= 0.7648 XY= 1.0644 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1550 YYY= 8.2902 ZZZ= 0.0000 XYY= -3.0235 XXY= -0.4014 XXZ= 0.0000 XZZ= 1.0615 YZZ= -0.4203 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.5788 YYYY= -279.2029 ZZZZ= -55.7710 XXXY= 88.1430 XXXZ= 0.0000 YYYX= 98.8443 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.9202 XXZZ= -117.4731 YYZZ= -49.8047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 32.3197 N-N= 2.433204256822D+02 E-N=-1.206626957249D+03 KE= 3.065941951952D+02 Symmetry A' KE= 2.921283261433D+02 Symmetry A" KE= 1.446586905195D+01 Exact polarizability: 67.020 -3.845 58.591 0.000 0.000 45.012 Approx polarizability: 77.269 0.011 86.037 0.000 0.000 65.006 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 --- -9.9099 -0.0011 -0.0007 -0.0004 9.3733 12.1560 Low frequencies --- 55.6060 66.9259 151.3866 Diagonal vibrational polarizability: 13.3380864 7.7593172 13.0561733 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 -- 55.5763 66.7870 151.3836 Red. masses -- 1.0878 2.7087 1.9099 Frc consts -- 0.0020 0.0071 0.0258 IR Inten -- 0.5034 0.2560 4.9509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.15 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 3 8 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.18 4 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.09 5 6 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.04 6 1 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.45 7 1 -0.03 -0.10 0.13 -0.05 0.22 -0.31 0.28 0.21 -0.17 8 1 0.03 0.10 0.13 0.05 -0.22 -0.31 -0.28 -0.21 -0.17 9 1 0.02 0.10 -0.14 0.07 -0.20 0.31 -0.15 -0.14 0.22 10 1 -0.02 -0.10 -0.14 -0.07 0.20 0.31 0.15 0.14 0.22 11 8 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.06 12 1 0.00 0.00 0.50 0.00 0.00 0.22 0.00 0.00 0.38 13 1 0.13 -0.45 -0.31 0.05 -0.26 -0.21 0.18 -0.10 0.10 14 1 -0.13 0.45 -0.31 -0.05 0.26 -0.21 -0.18 0.10 0.10 4 5 6 A' A" A' Frequencies -- 193.6838 259.9383 367.8187 Red. masses -- 3.2745 1.2673 3.8303 Frc consts -- 0.0724 0.0504 0.3053 IR Inten -- 5.8521 0.9914 8.2081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.18 0.00 0.00 0.00 -0.03 -0.10 0.10 0.00 2 6 -0.01 -0.08 0.00 0.00 0.00 0.04 -0.06 0.05 0.00 3 8 -0.09 -0.16 0.00 0.00 0.00 0.09 0.00 0.04 0.00 4 6 -0.11 -0.02 0.00 0.00 0.00 -0.10 0.11 -0.18 0.00 5 6 0.15 0.17 0.00 0.00 0.00 0.00 0.28 -0.13 0.00 6 1 0.08 0.44 0.00 0.00 0.00 0.57 0.22 0.12 0.00 7 1 0.31 0.12 0.00 0.43 0.18 -0.22 0.44 -0.17 -0.01 8 1 0.31 0.12 0.00 -0.43 -0.18 -0.22 0.44 -0.17 0.01 9 1 -0.21 0.02 -0.01 0.08 0.11 -0.20 0.16 -0.19 0.00 10 1 -0.21 0.02 0.01 -0.08 -0.11 -0.20 0.16 -0.19 0.00 11 8 0.15 -0.12 0.00 0.00 0.00 0.01 -0.24 0.09 0.00 12 1 0.07 0.32 0.00 0.00 0.00 -0.08 0.00 0.19 0.00 13 1 -0.24 0.21 0.00 -0.06 0.01 -0.03 -0.18 0.13 0.00 14 1 -0.24 0.21 0.00 0.06 -0.01 -0.03 -0.18 0.13 0.00 7 8 9 A' A" A' Frequencies -- 431.5316 611.4575 635.8259 Red. masses -- 2.7547 2.6291 4.6879 Frc consts -- 0.3022 0.5791 1.1166 IR Inten -- 1.0239 4.8448 4.6912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 0.00 0.00 0.00 0.03 0.36 0.15 0.00 2 6 0.01 -0.15 0.00 0.00 0.00 0.33 0.15 -0.06 0.00 3 8 0.15 0.00 0.00 0.00 0.00 -0.11 0.02 -0.16 0.00 4 6 0.15 0.14 0.00 0.00 0.00 -0.01 -0.15 -0.06 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 0.00 6 1 0.01 -0.33 0.00 0.00 0.00 0.00 -0.11 0.14 0.00 7 1 -0.28 0.06 0.01 0.00 -0.02 0.02 -0.05 0.05 0.00 8 1 -0.28 0.06 -0.01 0.00 0.02 0.02 -0.05 0.05 0.00 9 1 0.14 0.13 0.01 -0.07 -0.07 0.06 -0.20 -0.04 0.00 10 1 0.14 0.13 -0.01 0.07 0.07 0.06 -0.20 -0.04 0.00 11 8 -0.10 -0.13 0.00 0.00 0.00 -0.12 -0.25 0.04 0.00 12 1 0.21 0.39 0.00 0.00 0.00 -0.32 0.54 0.30 0.00 13 1 -0.35 0.19 0.01 -0.54 -0.17 -0.20 0.25 0.18 0.00 14 1 -0.35 0.19 -0.01 0.54 0.17 -0.20 0.25 0.18 0.00 10 11 12 A" A' A' Frequencies -- 813.6014 857.3873 943.6237 Red. masses -- 1.0961 2.5078 4.9767 Frc consts -- 0.4275 1.0862 2.6109 IR Inten -- 0.6789 9.9117 9.3043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.21 -0.11 0.00 2 6 0.00 0.00 0.01 0.03 -0.08 0.00 0.17 0.10 0.00 3 8 0.00 0.00 -0.03 0.08 0.23 0.00 0.23 -0.20 0.00 4 6 0.00 0.00 0.07 -0.12 -0.09 0.00 0.00 -0.17 0.00 5 6 0.00 0.00 0.04 -0.11 -0.01 0.00 -0.17 0.15 0.00 6 1 0.00 0.00 -0.19 -0.26 0.62 0.00 -0.24 0.44 0.00 7 1 -0.19 0.39 -0.19 0.30 -0.08 -0.04 -0.04 0.14 -0.02 8 1 0.19 -0.39 -0.19 0.30 -0.08 0.04 -0.04 0.14 0.02 9 1 -0.09 0.44 -0.23 0.11 -0.13 -0.01 0.09 -0.19 0.01 10 1 0.09 -0.44 -0.23 0.11 -0.13 0.01 0.09 -0.19 -0.01 11 8 0.00 0.00 0.00 0.02 -0.09 0.00 0.00 0.21 0.00 12 1 0.00 0.00 -0.01 0.29 0.18 0.00 -0.17 -0.05 0.00 13 1 -0.02 -0.01 -0.01 -0.18 0.05 0.02 -0.37 -0.06 0.01 14 1 0.02 0.01 -0.01 -0.18 0.05 -0.02 -0.37 -0.06 -0.01 13 14 15 A' A' A" Frequencies -- 1012.0856 1062.6258 1069.5342 Red. masses -- 1.6815 3.2185 1.7989 Frc consts -- 1.0148 2.1412 1.2124 IR Inten -- 3.9035 132.8506 5.7862 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.00 -0.08 0.12 0.00 0.00 0.00 0.17 2 6 0.08 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.20 3 8 -0.01 0.03 0.00 0.25 0.01 0.00 0.00 0.00 0.03 4 6 -0.11 0.04 0.00 -0.27 0.06 0.00 0.00 0.00 0.01 5 6 0.10 -0.05 0.00 0.08 -0.11 0.00 0.00 0.00 -0.01 6 1 0.17 -0.35 0.00 0.10 -0.21 0.00 0.00 0.00 0.01 7 1 -0.08 -0.05 0.04 0.04 -0.16 0.03 0.01 -0.02 0.01 8 1 -0.08 -0.05 -0.04 0.04 -0.16 -0.03 -0.01 0.02 0.01 9 1 -0.25 0.11 -0.01 -0.28 0.14 -0.03 0.02 0.01 0.00 10 1 -0.25 0.11 0.01 -0.28 0.14 0.03 -0.02 -0.01 0.00 11 8 0.02 0.07 0.00 -0.02 -0.02 0.00 0.00 0.00 0.04 12 1 0.45 0.25 0.00 -0.51 -0.26 0.00 0.00 0.00 -0.36 13 1 -0.41 0.06 0.06 0.28 -0.08 -0.07 -0.54 -0.29 -0.16 14 1 -0.41 0.06 -0.06 0.28 -0.08 0.07 0.54 0.29 -0.16 16 17 18 A' A" A' Frequencies -- 1136.1127 1178.2924 1260.2079 Red. masses -- 2.1879 1.5482 3.8198 Frc consts -- 1.6639 1.2664 3.5742 IR Inten -- 11.2565 3.7313 413.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.09 0.08 0.00 2 6 0.03 0.00 0.00 0.00 0.00 0.01 0.40 -0.15 0.00 3 8 -0.03 -0.10 0.00 0.00 0.00 -0.05 -0.15 0.11 0.00 4 6 0.04 0.22 0.00 0.00 0.00 0.17 0.06 -0.02 0.00 5 6 -0.08 -0.17 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 6 1 -0.22 0.44 0.00 0.00 0.00 0.25 0.00 -0.01 0.00 7 1 0.47 -0.23 -0.08 0.14 -0.37 0.11 0.00 0.03 -0.01 8 1 0.47 -0.23 0.08 -0.14 0.37 0.11 0.00 0.03 0.01 9 1 0.01 0.21 0.02 0.37 0.35 -0.14 -0.31 0.06 0.00 10 1 0.01 0.21 -0.02 -0.37 -0.35 -0.14 -0.31 0.06 0.00 11 8 0.00 0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 1 0.03 0.01 0.00 0.00 0.00 0.01 -0.56 -0.32 0.00 13 1 -0.06 0.00 0.00 0.01 0.00 0.00 -0.02 -0.21 -0.17 14 1 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.21 0.17 19 20 21 A" A' A' Frequencies -- 1297.2295 1392.5871 1406.3180 Red. masses -- 1.1002 1.2427 1.3514 Frc consts -- 1.0908 1.4199 1.5747 IR Inten -- 0.9463 15.7368 33.7782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.04 0.00 0.11 0.03 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.08 0.02 0.00 3 8 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.03 0.00 0.00 4 6 0.00 0.00 -0.02 -0.08 0.05 0.00 0.06 -0.04 0.00 5 6 0.00 0.00 0.08 0.00 0.04 0.00 0.03 -0.07 0.00 6 1 0.00 0.00 -0.11 0.07 -0.21 0.00 -0.09 0.36 0.00 7 1 -0.08 0.21 -0.05 0.07 -0.12 0.09 -0.19 0.20 -0.12 8 1 0.08 -0.21 -0.05 0.07 -0.12 -0.09 -0.19 0.20 0.12 9 1 0.63 -0.19 -0.01 0.41 -0.16 0.05 -0.29 0.14 -0.04 10 1 -0.63 0.19 -0.01 0.41 -0.16 -0.05 -0.29 0.14 0.04 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 12 1 0.00 0.00 0.00 -0.26 -0.26 0.00 -0.22 -0.25 0.00 13 1 0.00 0.00 0.00 -0.37 -0.11 -0.17 -0.37 -0.07 -0.15 14 1 0.00 0.00 0.00 -0.37 -0.11 0.17 -0.37 -0.07 0.15 22 23 24 A' A' A" Frequencies -- 1427.5501 1472.4991 1478.5771 Red. masses -- 1.3908 1.0519 1.0453 Frc consts -- 1.6699 1.3438 1.3464 IR Inten -- 4.7938 16.1724 8.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 -0.05 2 6 0.05 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 3 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.06 0.49 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.41 0.20 -0.08 0.01 0.01 -0.01 0.00 0.00 0.00 8 1 -0.41 0.20 0.08 0.01 0.01 0.01 0.00 0.00 0.00 9 1 0.33 -0.13 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.33 -0.13 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 12 1 0.06 0.07 0.00 0.31 0.32 0.00 0.00 0.00 0.72 13 1 0.11 0.00 0.04 0.05 -0.51 -0.37 -0.43 0.23 0.05 14 1 0.11 0.00 -0.04 0.05 -0.51 0.37 0.43 -0.23 0.05 25 26 27 A" A' A' Frequencies -- 1487.7216 1498.7068 1518.0234 Red. masses -- 1.0383 1.0480 1.0836 Frc consts -- 1.3540 1.3869 1.4712 IR Inten -- 7.1909 3.0778 7.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 -0.02 0.01 -0.03 0.00 0.04 0.06 0.00 5 6 0.00 0.00 -0.05 0.03 0.04 0.00 0.01 0.02 0.00 6 1 0.00 0.00 0.71 -0.05 0.28 0.00 -0.03 0.17 0.00 7 1 -0.49 0.05 0.05 -0.22 -0.41 0.35 -0.11 -0.24 0.20 8 1 0.49 -0.05 0.05 -0.22 -0.41 -0.35 -0.11 -0.24 -0.20 9 1 0.00 -0.04 0.00 0.06 0.28 -0.21 -0.27 -0.41 0.37 10 1 0.00 0.04 0.00 0.06 0.28 0.21 -0.27 -0.41 -0.37 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 28 29 30 A' A' A' Frequencies -- 1783.6457 3036.2788 3049.3834 Red. masses -- 10.9344 1.0350 1.0370 Frc consts -- 20.4957 5.6216 5.6812 IR Inten -- 284.9430 16.9673 1.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 6 0.24 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 6 1 -0.02 0.06 0.00 0.58 0.15 0.00 -0.01 0.00 0.00 7 1 0.02 -0.03 0.00 -0.11 -0.31 -0.46 0.00 -0.01 -0.01 8 1 0.02 -0.03 0.00 -0.11 -0.31 0.46 0.00 -0.01 0.01 9 1 -0.11 0.04 0.04 0.00 0.01 0.01 0.01 0.05 0.07 10 1 -0.11 0.04 -0.04 0.00 0.01 -0.01 0.01 0.05 -0.07 11 8 -0.13 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.19 0.19 0.00 0.00 0.00 0.00 -0.26 0.31 0.00 13 1 -0.10 -0.13 -0.08 0.00 0.00 0.00 -0.08 -0.36 0.52 14 1 -0.10 -0.13 0.08 0.00 0.00 0.00 -0.08 -0.36 -0.52 31 32 33 A' A" A' Frequencies -- 3052.8454 3085.1380 3100.5547 Red. masses -- 1.0575 1.1068 1.1005 Frc consts -- 5.8069 6.2068 6.2331 IR Inten -- 15.3616 1.3069 24.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.06 0.00 0.00 0.00 0.08 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.00 -0.05 -0.07 -0.05 0.00 6 1 -0.12 -0.04 0.00 0.00 0.00 -0.01 0.76 0.19 0.00 7 1 -0.01 -0.03 -0.04 0.08 0.22 0.32 0.06 0.22 0.35 8 1 -0.01 -0.03 0.04 -0.08 -0.22 0.32 0.06 0.22 -0.35 9 1 0.11 0.37 0.57 -0.09 -0.33 -0.47 0.02 0.06 0.09 10 1 0.11 0.37 -0.57 0.09 0.33 -0.47 0.02 0.06 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A" A' Frequencies -- 3106.1700 3112.3428 3154.4937 Red. masses -- 1.0998 1.1058 1.1027 Frc consts -- 6.2517 6.3111 6.4652 IR Inten -- 4.7842 38.3208 6.5215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.00 -0.04 0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.11 -0.33 -0.47 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.11 0.33 -0.47 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.06 -0.23 -0.32 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.06 0.23 -0.32 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.60 -0.69 0.00 13 1 0.10 0.41 -0.56 0.00 0.01 -0.01 -0.05 -0.15 0.23 14 1 -0.10 -0.41 -0.56 0.00 -0.01 -0.01 -0.05 -0.15 -0.23 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 213.386774 868.258740 1048.041800 X 0.916594 0.399820 0.000000 Y -0.399820 0.916594 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40590 0.09976 0.08264 Rotational constants (GHZ): 8.45761 2.07858 1.72201 Zero-point vibrational energy 308442.4 (Joules/Mol) 73.71950 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.96 96.09 217.81 278.67 373.99 (Kelvin) 529.21 620.88 879.75 914.81 1170.59 1233.59 1357.66 1456.16 1528.88 1538.82 1634.61 1695.30 1813.16 1866.42 2003.62 2023.38 2053.92 2118.60 2127.34 2140.50 2156.30 2184.09 2566.27 4368.52 4387.38 4392.36 4438.82 4461.00 4469.08 4477.96 4538.61 Zero-point correction= 0.117479 (Hartree/Particle) Thermal correction to Energy= 0.124926 Thermal correction to Enthalpy= 0.125870 Thermal correction to Gibbs Free Energy= 0.085379 Sum of electronic and zero-point Energies= -307.694025 Sum of electronic and thermal Energies= -307.686579 Sum of electronic and thermal Enthalpies= -307.685635 Sum of electronic and thermal Free Energies= -307.726125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.392 24.436 85.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.765 Vibrational 76.615 18.474 19.116 Vibration 1 0.596 1.975 4.608 Vibration 2 0.598 1.970 4.246 Vibration 3 0.619 1.901 2.655 Vibration 4 0.635 1.849 2.192 Vibration 5 0.668 1.746 1.662 Vibration 6 0.740 1.538 1.089 Vibration 7 0.793 1.402 0.854 Vibration 8 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.535010D-39 -39.271638 -90.426288 Total V=0 0.582190D+15 14.765065 33.997818 Vib (Bot) 0.104436D-51 -51.981149 -119.691019 Vib (Bot) 1 0.371750D+01 0.570251 1.313052 Vib (Bot) 2 0.308939D+01 0.489872 1.127972 Vib (Bot) 3 0.133890D+01 0.126748 0.291849 Vib (Bot) 4 0.103194D+01 0.013654 0.031440 Vib (Bot) 5 0.747245D+00 -0.126537 -0.291362 Vib (Bot) 6 0.495705D+00 -0.304777 -0.701774 Vib (Bot) 7 0.403285D+00 -0.394387 -0.908111 Vib (Bot) 8 0.241321D+00 -0.617405 -1.421627 Vib (V=0) 0.113646D+03 2.055553 4.733087 Vib (V=0) 1 0.425098D+01 0.628489 1.447149 Vib (V=0) 2 0.362959D+01 0.559857 1.289118 Vib (V=0) 3 0.192921D+01 0.285381 0.657113 Vib (V=0) 4 0.164669D+01 0.216612 0.498767 Vib (V=0) 5 0.139910D+01 0.145848 0.335827 Vib (V=0) 6 0.120408D+01 0.080654 0.185713 Vib (V=0) 7 0.114237D+01 0.057807 0.133105 Vib (V=0) 8 0.105519D+01 0.023331 0.053721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324764D+08 7.511567 17.296023 Rotational 0.157741D+06 5.197944 11.968708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272274 0.000000000 -0.000022804 2 6 0.000073148 0.000000000 0.000009826 3 8 -0.000053993 0.000000000 -0.000058263 4 6 -0.000093004 0.000000000 0.000062768 5 6 0.000069022 0.000000000 -0.000007599 6 1 0.000006669 0.000000000 0.000000238 7 1 -0.000012881 -0.000004450 0.000012413 8 1 -0.000012881 0.000004450 0.000012413 9 1 0.000019339 -0.000000984 -0.000019603 10 1 0.000019339 0.000000984 -0.000019603 11 8 -0.000047577 0.000000000 0.000034255 12 1 -0.000038769 0.000000000 -0.000045405 13 1 -0.000100342 0.000028391 0.000020681 14 1 -0.000100342 -0.000028391 0.000020681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272274 RMS 0.000056835 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081636 RMS 0.000026760 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 --- 0.00020 0.00226 0.00273 0.02081 0.04345 Eigenvalues --- 0.04484 0.04662 0.04779 0.05552 0.05570 Eigenvalues --- 0.06125 0.09417 0.11976 0.12351 0.12463 Eigenvalues --- 0.13155 0.13444 0.13924 0.16538 0.20529 Eigenvalues --- 0.23119 0.23762 0.25053 0.29942 0.32084 Eigenvalues --- 0.33048 0.33501 0.33521 0.33620 0.34001 Eigenvalues --- 0.34258 0.34466 0.35132 0.35807 0.43462 Eigenvalues --- 0.85537 Angle between quadratic step and forces= 34.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025942 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.70D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84663 0.00002 0.00000 0.00014 0.00014 2.84677 R2 2.05384 0.00005 0.00000 0.00022 0.00022 2.05406 R3 2.06295 -0.00003 0.00000 -0.00014 -0.00014 2.06281 R4 2.06295 -0.00003 0.00000 -0.00014 -0.00014 2.06281 R5 2.55108 -0.00006 0.00000 -0.00020 -0.00020 2.55088 R6 2.27893 0.00006 0.00000 0.00009 0.00009 2.27902 R7 2.73663 0.00004 0.00000 0.00020 0.00020 2.73682 R8 2.85891 0.00006 0.00000 0.00022 0.00022 2.85913 R9 2.06216 -0.00002 0.00000 -0.00008 -0.00008 2.06208 R10 2.06216 -0.00002 0.00000 -0.00008 -0.00008 2.06208 R11 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R12 2.06261 -0.00001 0.00000 -0.00003 -0.00003 2.06258 R13 2.06261 -0.00001 0.00000 -0.00003 -0.00003 2.06258 A1 1.91072 0.00001 0.00000 -0.00022 -0.00022 1.91050 A2 1.91954 0.00000 0.00000 0.00012 0.00012 1.91966 A3 1.91954 0.00000 0.00000 0.00012 0.00012 1.91966 A4 1.92024 -0.00004 0.00000 -0.00067 -0.00067 1.91957 A5 1.92024 -0.00004 0.00000 -0.00067 -0.00067 1.91957 A6 1.87333 0.00008 0.00000 0.00134 0.00134 1.87467 A7 1.93943 -0.00002 0.00000 -0.00006 -0.00006 1.93937 A8 2.18741 0.00001 0.00000 0.00002 0.00002 2.18743 A9 2.15634 0.00001 0.00000 0.00004 0.00004 2.15638 A10 2.02790 0.00001 0.00000 0.00006 0.00006 2.02796 A11 1.87919 -0.00001 0.00000 -0.00014 -0.00014 1.87904 A12 1.89476 0.00000 0.00000 -0.00009 -0.00009 1.89467 A13 1.89476 0.00000 0.00000 -0.00009 -0.00009 1.89467 A14 1.95652 0.00000 0.00000 -0.00001 -0.00001 1.95651 A15 1.95652 0.00000 0.00000 -0.00001 -0.00001 1.95651 A16 1.88050 0.00002 0.00000 0.00035 0.00035 1.88084 A17 1.91360 0.00001 0.00000 0.00005 0.00005 1.91365 A18 1.93836 -0.00001 0.00000 -0.00009 -0.00009 1.93827 A19 1.93836 -0.00001 0.00000 -0.00009 -0.00009 1.93827 A20 1.88988 0.00000 0.00000 -0.00005 -0.00005 1.88984 A21 1.88988 0.00000 0.00000 -0.00005 -0.00005 1.88984 A22 1.89241 0.00002 0.00000 0.00021 0.00021 1.89262 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02978 -0.00005 0.00000 -0.00089 -0.00089 -1.03068 D4 2.11181 -0.00005 0.00000 -0.00089 -0.00089 2.11092 D5 1.02978 0.00005 0.00000 0.00089 0.00089 1.03068 D6 -2.11181 0.00005 0.00000 0.00089 0.00089 -2.11092 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.01985 -0.00001 0.00000 -0.00015 -0.00015 -1.02000 D11 1.01985 0.00001 0.00000 0.00015 0.00015 1.02000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05371 0.00000 0.00000 -0.00008 -0.00008 -1.05379 D14 1.05371 0.00000 0.00000 0.00008 0.00008 1.05379 D15 1.05878 0.00001 0.00000 0.00022 0.00022 1.05899 D16 -3.13653 0.00000 0.00000 0.00014 0.00014 -3.13639 D17 -1.02911 0.00001 0.00000 0.00029 0.00029 -1.02881 D18 -1.05878 -0.00001 0.00000 -0.00022 -0.00022 -1.05899 D19 1.02911 -0.00001 0.00000 -0.00029 -0.00029 1.02881 D20 3.13653 0.00000 0.00000 -0.00014 -0.00014 3.13639 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.146080D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0868 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.35 -DE/DX = -0.0001 ! ! R6 R(2,11) 1.206 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4482 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5129 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0912 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,12) 109.4762 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.9814 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.9814 -DE/DX = 0.0 ! ! A4 A(12,1,13) 110.0217 -DE/DX = 0.0 ! ! A5 A(12,1,14) 110.0217 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.3339 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 111.1212 -DE/DX = 0.0 ! ! A8 A(1,2,11) 125.3294 -DE/DX = 0.0 ! ! A9 A(3,2,11) 123.5494 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1902 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.6696 -DE/DX = 0.0 ! ! A12 A(3,4,9) 108.5619 -DE/DX = 0.0 ! ! A13 A(3,4,10) 108.5619 -DE/DX = 0.0 ! ! A14 A(5,4,9) 112.1004 -DE/DX = 0.0 ! ! A15 A(5,4,10) 112.1004 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.7446 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.6414 -DE/DX = 0.0 ! ! A18 A(4,5,7) 111.0597 -DE/DX = 0.0 ! ! A19 A(4,5,8) 111.0597 -DE/DX = 0.0 ! ! A20 A(6,5,7) 108.2824 -DE/DX = 0.0 ! ! A21 A(6,5,8) 108.2824 -DE/DX = 0.0 ! ! A22 A(7,5,8) 108.4272 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -59.0021 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 120.9979 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 59.0021 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -120.9979 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -58.4329 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 58.4329 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,7) -60.3732 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 60.3732 -DE/DX = 0.0 ! ! D15 D(9,4,5,6) 60.6634 -DE/DX = 0.0 ! ! D16 D(9,4,5,7) -179.7097 -DE/DX = 0.0 ! ! D17 D(9,4,5,8) -58.9634 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -60.6634 -DE/DX = 0.0 ! ! D19 D(10,4,5,7) 58.9634 -DE/DX = 0.0 ! ! 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1934,-0.00000098,0.00001960,0.00004758,0.,-0.00003426,0.00003877,0.,0. 00004540,0.00010034,-0.00002839,-0.00002068,0.00010034,0.00002839,-0.0 0002068\\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 10 minutes 25.0 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 14:21:25 2019.