Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124682/Gau-4185.inp" -scrdir="/scratch/webmo-13362/124682/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4186. 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 30-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/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=-55/1,2,3; 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=-55/1,2,3; 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; ------------------------ 8. 2,6-dimethylphenoxide ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.50665 B2 1.43883 B3 1.43883 B4 1.38651 B5 1.39878 B6 1.38651 B7 1.08269 B8 1.08381 B9 1.08269 B10 1.50665 B11 1.10926 B12 1.10926 B13 1.05231 B14 1.25715 B15 1.10926 B16 1.05231 B17 1.10926 A1 117.97159 A2 116.01348 A3 121.12832 A4 121.83513 A5 121.12832 A6 118.86994 A7 120.97019 A8 119.29493 A9 120.90009 A10 108.84752 A11 108.84752 A12 112.58635 A13 121.99326 A14 108.84752 A15 112.58635 A16 108.84752 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 180. D9 123.78414 D10 -123.78414 D11 0. D12 -180. D13 56.21586 D14 180. D15 -56.21586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5067 estimate D2E/DX2 ! ! R2 R(1,16) 1.1093 estimate D2E/DX2 ! ! R3 R(1,17) 1.0523 estimate D2E/DX2 ! ! R4 R(1,18) 1.1093 estimate D2E/DX2 ! ! R5 R(2,3) 1.4388 estimate D2E/DX2 ! ! R6 R(2,7) 1.3865 estimate D2E/DX2 ! ! R7 R(3,4) 1.4388 estimate D2E/DX2 ! ! R8 R(3,15) 1.2571 estimate D2E/DX2 ! ! R9 R(4,5) 1.3865 estimate D2E/DX2 ! ! R10 R(4,11) 1.5067 estimate D2E/DX2 ! ! R11 R(5,6) 1.3988 estimate D2E/DX2 ! ! R12 R(5,10) 1.0827 estimate D2E/DX2 ! ! R13 R(6,7) 1.3988 estimate D2E/DX2 ! ! R14 R(6,9) 1.0838 estimate D2E/DX2 ! ! R15 R(7,8) 1.0827 estimate D2E/DX2 ! ! R16 R(11,12) 1.1093 estimate D2E/DX2 ! ! R17 R(11,13) 1.1093 estimate D2E/DX2 ! ! R18 R(11,14) 1.0523 estimate D2E/DX2 ! ! A1 A(2,1,16) 108.8475 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.5863 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.8475 estimate D2E/DX2 ! ! A4 A(16,1,17) 111.2115 estimate D2E/DX2 ! ! A5 A(16,1,18) 103.733 estimate D2E/DX2 ! ! A6 A(17,1,18) 111.2115 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9716 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.9001 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.1283 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.0135 estimate D2E/DX2 ! ! A11 A(2,3,15) 121.9933 estimate D2E/DX2 ! ! A12 A(4,3,15) 121.9933 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.1283 estimate D2E/DX2 ! ! A14 A(3,4,11) 117.9716 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.9001 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.8351 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.8699 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.2949 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.0596 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.9702 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.9702 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.8351 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.8699 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.2949 estimate D2E/DX2 ! ! A25 A(4,11,12) 108.8475 estimate D2E/DX2 ! ! A26 A(4,11,13) 108.8475 estimate D2E/DX2 ! ! A27 A(4,11,14) 112.5863 estimate D2E/DX2 ! ! A28 A(12,11,13) 103.733 estimate D2E/DX2 ! ! A29 A(12,11,14) 111.2115 estimate D2E/DX2 ! ! A30 A(13,11,14) 111.2115 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 56.2159 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -123.7841 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -56.2159 estimate D2E/DX2 ! ! D6 D(18,1,2,7) 123.7841 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(15,3,4,11) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(3,4,11,12) -56.2159 estimate D2E/DX2 ! ! D24 D(3,4,11,13) 56.2159 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 180.0 estimate D2E/DX2 ! ! D26 D(5,4,11,12) 123.7841 estimate D2E/DX2 ! ! D27 D(5,4,11,13) -123.7841 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D35 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 94 maximum allowed number of steps= 108. 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 1.506653 3 6 0 1.270750 0.000000 2.181515 4 6 0 1.221587 0.000000 3.619510 5 6 0 0.010922 0.000000 4.295302 6 6 0 -1.212540 0.000000 3.617275 7 6 0 -1.189713 0.000000 2.218684 8 1 0 -2.125174 0.000000 1.673578 9 1 0 -2.150814 0.000000 4.159756 10 1 0 0.016595 0.000000 5.377982 11 6 0 2.527310 0.000000 4.371235 12 1 0 3.129120 -0.872514 4.044129 13 1 0 3.129120 0.872514 4.044129 14 1 0 2.392810 0.000000 5.414909 15 8 0 2.359088 0.000000 1.552273 16 1 0 0.583747 -0.872514 -0.358347 17 1 0 -0.971595 0.000000 -0.404164 18 1 0 0.583747 0.872514 -0.358347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506653 0.000000 3 C 2.524641 1.438835 0.000000 4 C 3.820095 2.440581 1.438835 0.000000 5 C 4.295316 2.788670 2.460744 1.386509 0.000000 6 C 3.815093 2.434128 2.868473 2.434128 1.398777 7 C 2.517534 1.386509 2.460744 2.788670 2.398721 8 H 2.705038 2.131720 3.433701 3.871364 3.381766 9 H 4.682902 3.415400 3.952283 3.415400 2.165981 10 H 5.378007 3.871364 3.433701 2.131720 1.082695 11 C 5.049256 3.820095 2.524641 1.506653 2.517534 12 H 5.187259 4.122070 2.772030 2.140156 3.247697 13 H 5.187259 4.122070 2.772030 2.140156 3.247697 14 H 5.920032 4.582576 3.422551 2.143647 2.631903 15 O 2.823977 2.359529 1.257150 2.359529 3.610830 16 H 1.109258 2.140156 2.772030 4.122070 4.769261 17 H 1.052305 2.143647 3.422551 4.582576 4.801075 18 H 1.109258 2.140156 2.772030 4.122070 4.769261 6 7 8 9 10 6 C 0.000000 7 C 1.398777 0.000000 8 H 2.147292 1.082695 0.000000 9 H 1.083810 2.165981 2.486310 0.000000 10 H 2.147292 3.381766 4.278994 2.486310 0.000000 11 C 3.815093 4.295316 5.378007 4.682902 2.705038 12 H 4.448988 4.769261 5.829958 5.352790 3.496892 13 H 4.448988 4.769261 5.829958 5.352790 3.496892 14 H 4.028651 4.801075 5.865981 4.713802 2.376501 15 O 4.125622 3.610830 4.485903 5.209432 4.485903 16 H 4.448988 3.247697 3.496892 5.352790 5.829958 17 H 4.028651 2.631903 2.376501 4.713802 5.865981 18 H 4.448988 3.247697 3.496892 5.352790 5.829958 11 12 13 14 15 11 C 0.000000 12 H 1.109258 0.000000 13 H 1.109258 1.745028 0.000000 14 H 1.052305 1.783948 1.783948 0.000000 15 O 2.823977 2.750196 2.750196 3.862783 0.000000 16 H 5.187259 5.085343 5.376415 6.112648 2.750196 17 H 5.920032 6.112648 6.112648 6.721669 3.862783 18 H 5.187259 5.376415 5.085343 6.112648 2.750196 16 17 18 16 H 0.000000 17 H 1.783948 0.000000 18 H 1.745028 1.783948 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.524628 0.762504 2 6 0 0.000000 1.220291 0.008378 3 6 0 0.000000 0.000000 0.770700 4 6 0 0.000000 -1.220291 0.008378 5 6 0 0.000000 -1.199361 -1.377973 6 6 0 0.000000 0.000000 -2.097773 7 6 0 0.000000 1.199361 -1.377973 8 1 0 0.000000 2.139497 -1.914976 9 1 0 0.000000 0.000000 -3.181582 10 1 0 0.000000 -2.139497 -1.914976 11 6 0 0.000000 -2.524628 0.762504 12 1 0 0.872514 -2.542672 1.447229 13 1 0 -0.872514 -2.542672 1.447229 14 1 0 0.000000 -3.360835 0.123673 15 8 0 0.000000 0.000000 2.027850 16 1 0 0.872514 2.542672 1.447229 17 1 0 0.000000 3.360835 0.123673 18 1 0 -0.872514 2.542672 1.447229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3575583 1.7772664 1.0259732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 98 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0115641530 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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= 297 RedAO= T EigKep= 2.92D-06 NBF= 116 38 51 92 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 116 38 51 92 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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 (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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(RM062X) = -385.482180213 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.36954 -10.39987 -10.37217 -10.37217 -10.36855 Alpha occ. eigenvalues -- -10.36854 -10.35702 -10.35675 -10.35674 -0.91900 Alpha occ. eigenvalues -- -0.77070 -0.71051 -0.66940 -0.60423 -0.59271 Alpha occ. eigenvalues -- -0.48493 -0.48077 -0.39211 -0.38202 -0.33488 Alpha occ. eigenvalues -- -0.33006 -0.32452 -0.31100 -0.29861 -0.29005 Alpha occ. eigenvalues -- -0.28389 -0.25050 -0.23494 -0.23244 -0.20731 Alpha occ. eigenvalues -- -0.12306 -0.11376 -0.05100 Alpha virt. eigenvalues -- 0.12486 0.13099 0.13684 0.14734 0.16419 Alpha virt. eigenvalues -- 0.16617 0.16724 0.18068 0.18322 0.19292 Alpha virt. eigenvalues -- 0.20492 0.20657 0.20940 0.22045 0.22069 Alpha virt. eigenvalues -- 0.24964 0.24977 0.25085 0.25523 0.26749 Alpha virt. eigenvalues -- 0.27685 0.27772 0.28877 0.30045 0.30110 Alpha virt. eigenvalues -- 0.31212 0.32640 0.32788 0.34383 0.35084 Alpha virt. eigenvalues -- 0.35146 0.35227 0.35319 0.36043 0.36684 Alpha virt. eigenvalues -- 0.36943 0.38282 0.39292 0.39790 0.40638 Alpha virt. eigenvalues -- 0.41964 0.42117 0.43490 0.45043 0.47518 Alpha virt. eigenvalues -- 0.48518 0.48776 0.50166 0.50609 0.51347 Alpha virt. eigenvalues -- 0.53516 0.54729 0.56077 0.58247 0.58936 Alpha virt. eigenvalues -- 0.59070 0.62466 0.66688 0.69414 0.69621 Alpha virt. eigenvalues -- 0.70673 0.70762 0.72107 0.73055 0.73506 Alpha virt. eigenvalues -- 0.73511 0.74469 0.76464 0.77390 0.77795 Alpha virt. eigenvalues -- 0.77813 0.79858 0.81944 0.82263 0.82405 Alpha virt. eigenvalues -- 0.83153 0.83859 0.85143 0.86830 0.86851 Alpha virt. eigenvalues -- 0.88579 0.89853 0.90852 0.91327 0.91937 Alpha virt. eigenvalues -- 0.93269 0.93831 0.96161 0.97669 0.98719 Alpha virt. eigenvalues -- 0.99677 1.01379 1.01508 1.03283 1.04811 Alpha virt. eigenvalues -- 1.05588 1.06805 1.08310 1.10345 1.12557 Alpha virt. eigenvalues -- 1.14564 1.16924 1.19730 1.20758 1.21710 Alpha virt. eigenvalues -- 1.26554 1.27671 1.28026 1.31650 1.32023 Alpha virt. eigenvalues -- 1.36574 1.37154 1.38428 1.39482 1.39510 Alpha virt. eigenvalues -- 1.39762 1.43194 1.43326 1.46843 1.49754 Alpha virt. eigenvalues -- 1.49832 1.51022 1.51288 1.51873 1.54612 Alpha virt. eigenvalues -- 1.55582 1.56736 1.62132 1.62220 1.62953 Alpha virt. eigenvalues -- 1.66263 1.66888 1.69136 1.71168 1.71456 Alpha virt. eigenvalues -- 1.78439 1.79716 1.83760 1.89029 1.89398 Alpha virt. eigenvalues -- 1.91429 1.96110 1.97226 1.97373 2.00001 Alpha virt. eigenvalues -- 2.03517 2.06443 2.10911 2.15979 2.16155 Alpha virt. eigenvalues -- 2.19332 2.20202 2.23895 2.24915 2.34461 Alpha virt. eigenvalues -- 2.34968 2.37800 2.39968 2.43389 2.45441 Alpha virt. eigenvalues -- 2.49861 2.51267 2.51662 2.52615 2.53064 Alpha virt. eigenvalues -- 2.55038 2.63511 2.65628 2.74849 2.76120 Alpha virt. eigenvalues -- 2.84560 2.84939 2.86309 2.87013 2.88730 Alpha virt. eigenvalues -- 2.90013 2.90634 2.92661 2.93061 2.93725 Alpha virt. eigenvalues -- 3.00781 3.07560 3.07694 3.10930 3.11240 Alpha virt. eigenvalues -- 3.11324 3.19163 3.28613 3.29483 3.29496 Alpha virt. eigenvalues -- 3.33007 3.37107 3.38094 3.38542 3.39048 Alpha virt. eigenvalues -- 3.43173 3.45830 3.48076 3.48571 3.49526 Alpha virt. eigenvalues -- 3.49576 3.50524 3.55907 3.58083 3.60403 Alpha virt. eigenvalues -- 3.61968 3.64350 3.66421 3.67217 3.67860 Alpha virt. eigenvalues -- 3.69650 3.71078 3.76826 3.77080 3.77123 Alpha virt. eigenvalues -- 3.78377 3.78566 3.81106 3.84292 3.85508 Alpha virt. eigenvalues -- 3.86267 3.91870 3.92384 3.96710 3.98235 Alpha virt. eigenvalues -- 3.98956 4.02472 4.03734 4.06235 4.10695 Alpha virt. eigenvalues -- 4.14524 4.23138 4.23668 4.27200 4.28641 Alpha virt. eigenvalues -- 4.33684 4.34623 4.34681 4.41335 4.56458 Alpha virt. eigenvalues -- 4.58076 4.67945 4.80201 4.81777 5.02595 Alpha virt. eigenvalues -- 5.05181 5.39177 5.44221 5.78912 6.36128 Alpha virt. eigenvalues -- 7.07054 7.13729 7.27659 7.49265 7.52841 Alpha virt. eigenvalues -- 23.93128 24.19411 24.20958 24.32210 24.35634 Alpha virt. eigenvalues -- 24.42429 24.45383 24.48679 50.43984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.810640 -0.050083 -0.088047 -1.101308 0.390954 0.020021 2 C -0.050083 9.326334 -2.254981 0.047885 0.285213 0.508843 3 C -0.088047 -2.254981 10.785960 -2.254981 0.697162 -1.188689 4 C -1.101308 0.047885 -2.254981 9.326334 -1.596690 0.508843 5 C 0.390954 0.285213 0.697162 -1.596690 7.581864 -0.029035 6 C 0.020021 0.508843 -1.188689 0.508843 -0.029035 6.052304 7 C -0.302121 -1.596690 0.697162 0.285213 -0.590537 -0.029035 8 H 0.060588 0.061055 -0.026073 -0.050560 0.049429 0.027442 9 H 0.002256 -0.018733 0.013260 -0.018733 0.031484 0.290498 10 H -0.006299 -0.050560 -0.026073 0.061055 0.196137 0.027442 11 C -0.247526 -1.101308 -0.088047 -0.050083 -0.302121 0.020021 12 H 0.000944 -0.009891 0.073529 -0.071276 -0.039472 -0.005324 13 H 0.000944 -0.009891 0.073529 -0.071276 -0.039472 -0.005324 14 H 0.000208 0.022212 -0.104699 -0.155623 0.119409 0.026330 15 O -0.136481 0.095285 0.150980 0.095285 -0.066913 0.036633 16 H 0.413042 -0.071276 0.073529 -0.009891 0.001969 -0.005324 17 H 0.453081 -0.155623 -0.104699 0.022212 0.001043 0.026330 18 H 0.413042 -0.071276 0.073529 -0.009891 0.001969 -0.005324 7 8 9 10 11 12 1 C -0.302121 0.060588 0.002256 -0.006299 -0.247526 0.000944 2 C -1.596690 0.061055 -0.018733 -0.050560 -1.101308 -0.009891 3 C 0.697162 -0.026073 0.013260 -0.026073 -0.088047 0.073529 4 C 0.285213 -0.050560 -0.018733 0.061055 -0.050083 -0.071276 5 C -0.590537 0.049429 0.031484 0.196137 -0.302121 -0.039472 6 C -0.029035 0.027442 0.290498 0.027442 0.020021 -0.005324 7 C 7.581864 0.196137 0.031484 0.049429 0.390954 0.001969 8 H 0.196137 0.616893 -0.005399 -0.000689 -0.006299 -0.000002 9 H 0.031484 -0.005399 0.608765 -0.005399 0.002256 0.000016 10 H 0.049429 -0.000689 -0.005399 0.616893 0.060588 0.000346 11 C 0.390954 -0.006299 0.002256 0.060588 6.810640 0.413042 12 H 0.001969 -0.000002 0.000016 0.000346 0.413042 0.561839 13 H 0.001969 -0.000002 0.000016 0.000346 0.413042 -0.040618 14 H 0.001043 0.000004 -0.000058 0.001576 0.453081 -0.032348 15 O -0.066913 -0.000839 0.000003 -0.000839 -0.136481 -0.002038 16 H -0.039472 0.000346 0.000016 -0.000002 0.000944 0.000016 17 H 0.119409 0.001576 -0.000058 0.000004 0.000208 -0.000001 18 H -0.039472 0.000346 0.000016 -0.000002 0.000944 -0.000006 13 14 15 16 17 18 1 C 0.000944 0.000208 -0.136481 0.413042 0.453081 0.413042 2 C -0.009891 0.022212 0.095285 -0.071276 -0.155623 -0.071276 3 C 0.073529 -0.104699 0.150980 0.073529 -0.104699 0.073529 4 C -0.071276 -0.155623 0.095285 -0.009891 0.022212 -0.009891 5 C -0.039472 0.119409 -0.066913 0.001969 0.001043 0.001969 6 C -0.005324 0.026330 0.036633 -0.005324 0.026330 -0.005324 7 C 0.001969 0.001043 -0.066913 -0.039472 0.119409 -0.039472 8 H -0.000002 0.000004 -0.000839 0.000346 0.001576 0.000346 9 H 0.000016 -0.000058 0.000003 0.000016 -0.000058 0.000016 10 H 0.000346 0.001576 -0.000839 -0.000002 0.000004 -0.000002 11 C 0.413042 0.453081 -0.136481 0.000944 0.000208 0.000944 12 H -0.040618 -0.032348 -0.002038 0.000016 -0.000001 -0.000006 13 H 0.561839 -0.032348 -0.002038 -0.000006 -0.000001 0.000016 14 H -0.032348 0.587351 0.003067 -0.000001 -0.000001 -0.000001 15 O -0.002038 0.003067 8.726873 -0.002038 0.003067 -0.002038 16 H -0.000006 -0.000001 -0.002038 0.561839 -0.032348 -0.040618 17 H -0.000001 -0.000001 0.003067 -0.032348 0.587351 -0.032348 18 H 0.000016 -0.000001 -0.002038 -0.040618 -0.032348 0.561839 Mulliken charges: 1 1 C -0.633854 2 C 1.043485 3 C -0.502350 4 C 1.043485 5 C -0.692392 6 C -0.276649 7 C -0.692392 8 H 0.076048 9 H 0.068308 10 H 0.076048 11 C -0.633854 12 H 0.149274 13 H 0.149274 14 H 0.110800 15 O -0.694578 16 H 0.149274 17 H 0.110800 18 H 0.149274 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.224506 2 C 1.043485 3 C -0.502350 4 C 1.043485 5 C -0.616345 6 C -0.208341 7 C -0.616345 11 C -0.224506 15 O -0.694578 Electronic spatial extent (au): = 1188.2472 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9132 Tot= 2.9132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6805 YY= -63.7937 ZZ= -76.1748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5358 YY= 3.4226 ZZ= -8.9584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -13.8544 XYY= 0.0000 XXY= 0.0000 XXZ= 9.5982 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3490 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.4127 YYYY= -1031.1901 ZZZZ= -775.2335 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -184.7577 XXZZ= -143.0437 YYZZ= -282.5865 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.190115641530D+02 E-N=-1.747521866763D+03 KE= 3.840457738775D+02 Symmetry A1 KE= 2.501395084282D+02 Symmetry A2 KE= 4.091078963264D+00 Symmetry B1 KE= 9.908377530539D+00 Symmetry B2 KE= 1.199068089554D+02 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 0.045410288 0.000000000 0.012399246 2 6 -0.009913789 0.000000000 -0.001034251 3 6 -0.007310580 0.000000000 0.004226747 4 6 -0.004050035 0.000000000 0.009107695 5 6 -0.001570101 0.000000000 -0.007915885 6 6 0.000751494 0.000000000 -0.000434490 7 6 0.006076826 0.000000000 0.005310238 8 1 -0.003259960 0.000000000 -0.002062826 9 1 0.000208848 0.000000000 -0.000120749 10 1 0.000161209 0.000000000 0.003854426 11 6 0.011911215 0.000000000 -0.045540734 12 1 -0.003890327 0.005652285 0.005852626 13 1 -0.003890327 -0.005652285 0.005852626 14 1 -0.003267709 0.000000000 0.027213900 15 8 0.011874211 0.000000000 -0.006865295 16 1 -0.007013138 0.005652285 0.000451414 17 1 -0.025214987 0.000000000 -0.010746102 18 1 -0.007013138 -0.005652285 0.000451414 ------------------------------------------------------------------- Cartesian Forces: Max 0.045540734 RMS 0.011286291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027408354 RMS 0.005147899 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00678 0.00678 0.01417 0.01451 0.01575 Eigenvalues --- 0.01740 0.02064 0.02105 0.02152 0.02189 Eigenvalues --- 0.02200 0.06925 0.06925 0.07726 0.07726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22087 Eigenvalues --- 0.23452 0.24899 0.25000 0.25000 0.25000 Eigenvalues --- 0.31689 0.31689 0.32679 0.32679 0.32679 Eigenvalues --- 0.32679 0.35538 0.35671 0.35671 0.37966 Eigenvalues --- 0.38844 0.39559 0.39559 0.44049 0.44356 Eigenvalues --- 0.46537 0.47931 0.80650 RFO step: Lambda=-6.25172381D-03 EMin= 6.77938291D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00883899 RMS(Int)= 0.00025598 Iteration 2 RMS(Cart)= 0.00026372 RMS(Int)= 0.00017112 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017112 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84716 -0.00256 0.00000 -0.00791 -0.00791 2.83925 R2 2.09619 -0.00828 0.00000 -0.02487 -0.02487 2.07133 R3 1.98857 0.02741 0.00000 0.06821 0.06821 2.05678 R4 2.09619 -0.00828 0.00000 -0.02487 -0.02487 2.07133 R5 2.71900 0.00017 0.00000 0.00066 0.00066 2.71967 R6 2.62012 -0.00134 0.00000 -0.00276 -0.00276 2.61736 R7 2.71900 0.00017 0.00000 0.00066 0.00066 2.71967 R8 2.37567 0.01372 0.00000 0.01688 0.01688 2.39254 R9 2.62012 -0.00134 0.00000 -0.00276 -0.00276 2.61736 R10 2.84716 -0.00256 0.00000 -0.00791 -0.00791 2.83925 R11 2.64331 -0.00219 0.00000 -0.00492 -0.00492 2.63838 R12 2.04600 0.00386 0.00000 0.01062 0.01062 2.05662 R13 2.64331 -0.00219 0.00000 -0.00492 -0.00492 2.63838 R14 2.04810 -0.00024 0.00000 -0.00067 -0.00067 2.04744 R15 2.04600 0.00386 0.00000 0.01062 0.01062 2.05662 R16 2.09619 -0.00828 0.00000 -0.02487 -0.02487 2.07133 R17 2.09619 -0.00828 0.00000 -0.02487 -0.02487 2.07133 R18 1.98857 0.02741 0.00000 0.06821 0.06821 2.05678 A1 1.89975 0.00357 0.00000 0.02459 0.02427 1.92402 A2 1.96500 -0.00203 0.00000 -0.01905 -0.01897 1.94603 A3 1.89975 0.00357 0.00000 0.02459 0.02427 1.92402 A4 1.94101 -0.00233 0.00000 -0.02039 -0.02032 1.92069 A5 1.81048 -0.00007 0.00000 0.01504 0.01429 1.82477 A6 1.94101 -0.00233 0.00000 -0.02039 -0.02032 1.92069 A7 2.05899 -0.00500 0.00000 -0.01967 -0.01967 2.03932 A8 2.11010 0.00454 0.00000 0.01753 0.01753 2.12764 A9 2.11409 0.00046 0.00000 0.00214 0.00214 2.11623 A10 2.02482 -0.00179 0.00000 -0.00627 -0.00626 2.01855 A11 2.12918 0.00090 0.00000 0.00313 0.00313 2.13232 A12 2.12918 0.00090 0.00000 0.00313 0.00313 2.13232 A13 2.11409 0.00046 0.00000 0.00214 0.00214 2.11623 A14 2.05899 -0.00500 0.00000 -0.01967 -0.01967 2.03932 A15 2.11010 0.00454 0.00000 0.01753 0.01753 2.12764 A16 2.12642 0.00071 0.00000 0.00269 0.00269 2.12911 A17 2.07467 -0.00050 0.00000 -0.00221 -0.00221 2.07246 A18 2.08209 -0.00021 0.00000 -0.00048 -0.00048 2.08161 A19 2.06053 -0.00056 0.00000 -0.00338 -0.00338 2.05714 A20 2.11133 0.00028 0.00000 0.00169 0.00169 2.11302 A21 2.11133 0.00028 0.00000 0.00169 0.00169 2.11302 A22 2.12642 0.00071 0.00000 0.00269 0.00269 2.12911 A23 2.07467 -0.00050 0.00000 -0.00221 -0.00221 2.07246 A24 2.08209 -0.00021 0.00000 -0.00048 -0.00048 2.08161 A25 1.89975 0.00357 0.00000 0.02459 0.02427 1.92402 A26 1.89975 0.00357 0.00000 0.02459 0.02427 1.92402 A27 1.96500 -0.00203 0.00000 -0.01905 -0.01897 1.94603 A28 1.81048 -0.00007 0.00000 0.01504 0.01429 1.82477 A29 1.94101 -0.00233 0.00000 -0.02039 -0.02032 1.92069 A30 1.94101 -0.00233 0.00000 -0.02039 -0.02032 1.92069 D1 0.98115 0.00178 0.00000 0.02137 0.02171 1.00286 D2 -2.16044 0.00178 0.00000 0.02137 0.02171 -2.13873 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.98115 -0.00178 0.00000 -0.02137 -0.02171 -1.00286 D6 2.16044 -0.00178 0.00000 -0.02137 -0.02171 2.13873 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.98115 -0.00178 0.00000 -0.02137 -0.02171 -1.00286 D24 0.98115 0.00178 0.00000 0.02137 0.02171 1.00286 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 2.16044 -0.00178 0.00000 -0.02137 -0.02171 2.13873 D27 -2.16044 0.00178 0.00000 0.02137 0.02171 -2.13873 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027408 0.000450 NO RMS Force 0.005148 0.000300 NO Maximum Displacement 0.044751 0.001800 NO RMS Displacement 0.008861 0.001200 NO Predicted change in Energy=-3.206254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022681 0.000000 0.008067 2 6 0 -0.002169 0.000000 1.510329 3 6 0 1.270999 0.000000 2.181372 4 6 0 1.217319 0.000000 3.619555 5 6 0 0.007258 0.000000 4.293434 6 6 0 -1.215069 0.000000 3.618737 7 6 0 -1.189922 0.000000 2.222791 8 1 0 -2.129572 0.000000 1.673711 9 1 0 -2.153038 0.000000 4.161041 10 1 0 0.014286 0.000000 5.381727 11 6 0 2.531636 0.000000 4.347554 12 1 0 3.131360 -0.866976 4.047363 13 1 0 3.131360 0.866976 4.047363 14 1 0 2.389894 0.000000 5.426683 15 8 0 2.367067 0.000000 1.547659 16 1 0 0.582062 -0.866976 -0.361901 17 1 0 -0.983254 0.000000 -0.407512 18 1 0 0.582062 0.866976 -0.361901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502468 0.000000 3 C 2.506302 1.439185 0.000000 4 C 3.803947 2.436388 1.439185 0.000000 5 C 4.285395 2.783121 2.461270 1.385049 0.000000 6 C 3.816932 2.432388 2.871681 2.432388 1.396173 7 C 2.524958 1.385049 2.461270 2.783121 2.391820 8 H 2.721501 2.133668 3.438256 3.871433 3.380679 9 H 4.688385 3.413578 3.955138 3.413578 2.164349 10 H 5.373667 3.871433 3.438256 2.133668 1.088316 11 C 5.012584 3.803947 2.506302 1.502468 2.524958 12 H 5.170247 4.123978 2.773899 2.144346 3.251494 13 H 5.170247 4.123978 2.773899 2.144346 3.251494 14 H 5.913130 4.589096 3.432780 2.154215 2.638410 15 O 2.804727 2.369530 1.266080 2.369530 3.620494 16 H 1.096098 2.144346 2.773899 4.123978 4.770136 17 H 1.088399 2.154215 3.432780 4.589096 4.804166 18 H 1.096098 2.144346 2.773899 4.123978 4.770136 6 7 8 9 10 6 C 0.000000 7 C 1.396173 0.000000 8 H 2.149289 1.088316 0.000000 9 H 1.083457 2.164349 2.487441 0.000000 10 H 2.149289 3.380679 4.283166 2.487441 0.000000 11 C 3.816932 4.285395 5.373667 4.688385 2.721501 12 H 4.452731 4.770136 5.836376 5.356252 3.499761 13 H 4.452731 4.770136 5.836376 5.356252 3.499761 14 H 4.032918 4.804166 5.874553 4.715939 2.376034 15 O 4.137761 3.620494 4.498406 5.221218 4.498406 16 H 4.452731 3.251494 3.499761 5.356252 5.836376 17 H 4.032918 2.638410 2.376034 4.715939 5.874553 18 H 4.452731 3.251494 3.499761 5.356252 5.836376 11 12 13 14 15 11 C 0.000000 12 H 1.096098 0.000000 13 H 1.096098 1.733952 0.000000 14 H 1.088399 1.789956 1.789956 0.000000 15 O 2.804727 2.753963 2.753963 3.879091 0.000000 16 H 5.170247 5.093185 5.380253 6.125979 2.753963 17 H 5.913130 6.125979 6.125979 6.739137 3.879091 18 H 5.170247 5.380253 5.093185 6.125979 2.753963 16 17 18 16 H 0.000000 17 H 1.789956 0.000000 18 H 1.733952 1.789956 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.506292 0.775829 2 6 0 0.000000 1.218194 0.002387 3 6 0 0.000000 0.000000 0.768713 4 6 0 0.000000 -1.218194 0.002387 5 6 0 0.000000 -1.195910 -1.382483 6 6 0 0.000000 0.000000 -2.102968 7 6 0 0.000000 1.195910 -1.382483 8 1 0 0.000000 2.141583 -1.921124 9 1 0 0.000000 0.000000 -3.186425 10 1 0 0.000000 -2.141583 -1.921124 11 6 0 0.000000 -2.506292 0.775829 12 1 0 0.866976 -2.546593 1.445276 13 1 0 -0.866976 -2.546593 1.445276 14 1 0 0.000000 -3.369569 0.112982 15 8 0 0.000000 0.000000 2.034793 16 1 0 0.866976 2.546593 1.445276 17 1 0 0.000000 3.369569 0.112982 18 1 0 -0.866976 2.546593 1.445276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3414285 1.7921204 1.0276473 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 98 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0211593939 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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= 297 RedAO= T EigKep= 2.90D-06 NBF= 116 38 51 92 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 116 38 51 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124682/Gau-4186.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. 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(RM062X) = -385.485677759 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007194412 0.000000000 0.002573970 2 6 -0.002602866 0.000000000 -0.001342813 3 6 -0.002315058 0.000000000 0.001338494 4 6 -0.000134933 0.000000000 0.002925722 5 6 0.000169348 0.000000000 -0.001292332 6 6 0.000173815 0.000000000 -0.000100495 7 6 0.001204478 0.000000000 0.000498029 8 1 -0.000075919 0.000000000 -0.000320560 9 1 0.000134211 0.000000000 -0.000077597 10 1 0.000239930 0.000000000 0.000225734 11 6 0.001358858 0.000000000 -0.007519201 12 1 -0.000795424 -0.000141535 0.001771013 13 1 -0.000795424 0.000141535 0.001771013 14 1 0.000402040 0.000000000 0.002627895 15 8 0.001782763 0.000000000 -0.001030738 16 1 -0.001931694 -0.000141535 -0.000194279 17 1 -0.002076841 0.000000000 -0.001659578 18 1 -0.001931694 0.000141535 -0.000194279 ------------------------------------------------------------------- Cartesian Forces: Max 0.007519201 RMS 0.001817041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553158 RMS 0.000731609 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-03 DEPred=-3.21D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5382D-01 Trust test= 1.09D+00 RLast= 1.51D-01 DXMaxT set to 4.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.00678 0.01422 0.01456 0.01575 Eigenvalues --- 0.01742 0.02065 0.02105 0.02153 0.02189 Eigenvalues --- 0.02200 0.06936 0.07022 0.07022 0.07460 Eigenvalues --- 0.15726 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16165 0.22102 Eigenvalues --- 0.23450 0.24399 0.25000 0.25000 0.25132 Eigenvalues --- 0.31614 0.31689 0.32570 0.32679 0.32679 Eigenvalues --- 0.32679 0.35535 0.35671 0.35694 0.37941 Eigenvalues --- 0.38831 0.38847 0.39559 0.44039 0.44409 Eigenvalues --- 0.46538 0.47979 0.80173 RFO step: Lambda=-1.85623774D-04 EMin= 6.77938291D-03 Quartic linear search produced a step of 0.17646. Iteration 1 RMS(Cart)= 0.00453378 RMS(Int)= 0.00007980 Iteration 2 RMS(Cart)= 0.00004418 RMS(Int)= 0.00006808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006808 ClnCor: largest displacement from symmetrization is 6.17D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83925 -0.00051 -0.00140 -0.00073 -0.00212 2.83713 R2 2.07133 -0.00081 -0.00439 0.00071 -0.00368 2.06764 R3 2.05678 0.00255 0.01204 -0.00241 0.00962 2.06640 R4 2.07133 -0.00081 -0.00439 0.00071 -0.00368 2.06764 R5 2.71967 0.00025 0.00012 0.00068 0.00080 2.72046 R6 2.61736 -0.00105 -0.00049 -0.00217 -0.00266 2.61470 R7 2.71967 0.00025 0.00012 0.00068 0.00080 2.72046 R8 2.39254 0.00206 0.00298 0.00048 0.00346 2.39600 R9 2.61736 -0.00105 -0.00049 -0.00217 -0.00266 2.61470 R10 2.83925 -0.00051 -0.00140 -0.00073 -0.00212 2.83713 R11 2.63838 0.00006 -0.00087 0.00084 -0.00003 2.63836 R12 2.05662 0.00023 0.00187 -0.00080 0.00107 2.05769 R13 2.63838 0.00006 -0.00087 0.00084 -0.00003 2.63836 R14 2.04744 -0.00016 -0.00012 -0.00042 -0.00053 2.04690 R15 2.05662 0.00023 0.00187 -0.00080 0.00107 2.05769 R16 2.07133 -0.00081 -0.00439 0.00071 -0.00368 2.06764 R17 2.07133 -0.00081 -0.00439 0.00071 -0.00368 2.06764 R18 2.05678 0.00255 0.01204 -0.00241 0.00962 2.06640 A1 1.92402 0.00069 0.00428 0.00402 0.00816 1.93219 A2 1.94603 0.00024 -0.00335 -0.00048 -0.00381 1.94222 A3 1.92402 0.00069 0.00428 0.00402 0.00816 1.93219 A4 1.92069 -0.00119 -0.00359 -0.01045 -0.01402 1.90667 A5 1.82477 0.00078 0.00252 0.01405 0.01627 1.84104 A6 1.92069 -0.00119 -0.00359 -0.01045 -0.01402 1.90667 A7 2.03932 -0.00065 -0.00347 -0.00026 -0.00373 2.03559 A8 2.12764 0.00134 0.00309 0.00380 0.00690 2.13454 A9 2.11623 -0.00069 0.00038 -0.00354 -0.00316 2.11306 A10 2.01855 0.00092 -0.00111 0.00530 0.00420 2.02275 A11 2.13232 -0.00046 0.00055 -0.00265 -0.00210 2.13022 A12 2.13232 -0.00046 0.00055 -0.00265 -0.00210 2.13022 A13 2.11623 -0.00069 0.00038 -0.00354 -0.00316 2.11306 A14 2.03932 -0.00065 -0.00347 -0.00026 -0.00373 2.03559 A15 2.12764 0.00134 0.00309 0.00380 0.00690 2.13454 A16 2.12911 0.00007 0.00047 -0.00014 0.00034 2.12945 A17 2.07246 -0.00028 -0.00039 -0.00161 -0.00200 2.07046 A18 2.08161 0.00021 -0.00008 0.00175 0.00167 2.08328 A19 2.05714 0.00033 -0.00060 0.00206 0.00146 2.05860 A20 2.11302 -0.00017 0.00030 -0.00103 -0.00073 2.11229 A21 2.11302 -0.00017 0.00030 -0.00103 -0.00073 2.11229 A22 2.12911 0.00007 0.00047 -0.00014 0.00034 2.12945 A23 2.07246 -0.00028 -0.00039 -0.00161 -0.00200 2.07046 A24 2.08161 0.00021 -0.00008 0.00175 0.00167 2.08328 A25 1.92402 0.00069 0.00428 0.00402 0.00816 1.93219 A26 1.92402 0.00069 0.00428 0.00402 0.00816 1.93219 A27 1.94603 0.00024 -0.00335 -0.00048 -0.00381 1.94222 A28 1.82477 0.00078 0.00252 0.01405 0.01627 1.84104 A29 1.92069 -0.00119 -0.00359 -0.01045 -0.01402 1.90667 A30 1.92069 -0.00119 -0.00359 -0.01045 -0.01402 1.90667 D1 1.00286 0.00087 0.00383 0.01084 0.01480 1.01765 D2 -2.13873 0.00087 0.00383 0.01084 0.01480 -2.12394 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00286 -0.00087 -0.00383 -0.01084 -0.01480 -1.01765 D6 2.13873 -0.00087 -0.00383 -0.01084 -0.01480 2.12394 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.00286 -0.00087 -0.00383 -0.01084 -0.01480 -1.01765 D24 1.00286 0.00087 0.00383 0.01084 0.01480 1.01765 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 2.13873 -0.00087 -0.00383 -0.01084 -0.01480 2.12394 D27 -2.13873 0.00087 0.00383 0.01084 0.01480 -2.12394 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.015089 0.001800 NO RMS Displacement 0.004520 0.001200 NO Predicted change in Energy=-1.536497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029202 0.000000 0.008372 2 6 0 -0.004384 0.000000 1.509341 3 6 0 1.267745 0.000000 2.183253 4 6 0 1.217070 0.000000 3.621968 5 6 0 0.007523 0.000000 4.293874 6 6 0 -1.214298 0.000000 3.618292 7 6 0 -1.190171 0.000000 2.222342 8 1 0 -2.129795 0.000000 1.672094 9 1 0 -2.152023 0.000000 4.160455 10 1 0 0.015576 0.000000 5.382727 11 6 0 2.534625 0.000000 4.341750 12 1 0 3.131915 -0.870852 4.055348 13 1 0 3.131915 0.870852 4.055348 14 1 0 2.394416 0.000000 5.426215 15 8 0 2.365397 0.000000 1.548625 16 1 0 0.575420 -0.870852 -0.366366 17 1 0 -0.980592 0.000000 -0.411197 18 1 0 0.575420 0.870852 -0.366366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501345 0.000000 3 C 2.502817 1.439608 0.000000 4 C 3.803828 2.440317 1.439608 0.000000 5 C 4.285557 2.784558 2.458227 1.383641 0.000000 6 C 3.818091 2.431372 2.867033 2.431372 1.396158 7 C 2.527556 1.383641 2.458227 2.784558 2.392847 8 H 2.725664 2.131634 3.435777 3.873438 3.382582 9 H 4.690153 3.411855 3.950208 3.411855 2.163663 10 H 5.374373 3.873438 3.435777 2.131634 1.088883 11 C 5.005528 3.803828 2.502817 1.501345 2.527556 12 H 5.173319 4.132422 2.781772 2.147751 3.252246 13 H 5.173319 4.132422 2.781772 2.147751 3.252246 14 H 5.911620 4.593054 3.433102 2.154402 2.641865 15 O 2.798247 2.370107 1.267909 2.370107 3.618835 16 H 1.094150 2.147751 2.781772 4.132422 4.774801 17 H 1.093491 2.154402 3.433102 4.593054 4.807709 18 H 1.094150 2.147751 2.781772 4.132422 4.774801 6 7 8 9 10 6 C 0.000000 7 C 1.396158 0.000000 8 H 2.150772 1.088883 0.000000 9 H 1.083175 2.163663 2.488460 0.000000 10 H 2.150772 3.382582 4.286189 2.488460 0.000000 11 C 3.818091 4.285557 5.374373 4.690153 2.725664 12 H 4.454096 4.774801 5.841565 5.356252 3.497412 13 H 4.454096 4.774801 5.841565 5.356252 3.497412 14 H 4.036261 4.807709 5.878938 4.719349 2.379238 15 O 4.134942 3.618835 4.496888 5.218117 4.496888 16 H 4.454096 3.252246 3.497412 5.356252 5.841565 17 H 4.036261 2.641865 2.379238 4.719349 5.878938 18 H 4.454096 3.252246 3.497412 5.356252 5.841565 11 12 13 14 15 11 C 0.000000 12 H 1.094150 0.000000 13 H 1.094150 1.741704 0.000000 14 H 1.093491 1.783694 1.783694 0.000000 15 O 2.798247 2.762172 2.762172 3.877698 0.000000 16 H 5.173319 5.107566 5.396366 6.133606 2.762172 17 H 5.911620 6.133606 6.133606 6.742852 3.877698 18 H 5.173319 5.396366 5.107566 6.133606 2.762172 16 17 18 16 H 0.000000 17 H 1.783694 0.000000 18 H 1.741704 1.783694 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.502764 0.781122 2 6 0 0.000000 1.220158 0.000764 3 6 0 0.000000 0.000000 0.764756 4 6 0 0.000000 -1.220158 0.000764 5 6 0 0.000000 -1.196423 -1.382673 6 6 0 0.000000 0.000000 -2.102277 7 6 0 0.000000 1.196423 -1.382673 8 1 0 0.000000 2.143094 -1.920707 9 1 0 0.000000 0.000000 -3.185451 10 1 0 0.000000 -2.143094 -1.920707 11 6 0 0.000000 -2.502764 0.781122 12 1 0 0.870852 -2.553783 1.441561 13 1 0 -0.870852 -2.553783 1.441561 14 1 0 0.000000 -3.371426 0.116932 15 8 0 0.000000 0.000000 2.032665 16 1 0 0.870852 2.553783 1.441561 17 1 0 0.000000 3.371426 0.116932 18 1 0 -0.870852 2.553783 1.441561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3420759 1.7925427 1.0280245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 98 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0315325339 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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= 297 RedAO= T EigKep= 2.87D-06 NBF= 116 38 51 92 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 116 38 51 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124682/Gau-4186.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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(RM062X) = -385.485850130 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065218 0.000000000 0.000459943 2 6 0.000061201 0.000000000 -0.000602062 3 6 -0.000035547 0.000000000 0.000020552 4 6 0.000552306 0.000000000 0.000247352 5 6 -0.000055664 0.000000000 0.000003276 6 6 -0.000045800 0.000000000 0.000026480 7 6 -0.000030612 0.000000000 0.000046605 8 1 0.000055721 0.000000000 0.000088612 9 1 -0.000014165 0.000000000 0.000008189 10 1 -0.000048993 0.000000000 -0.000092502 11 6 -0.000431144 0.000000000 -0.000172963 12 1 -0.000013706 -0.000231992 0.000098222 13 1 -0.000013706 0.000231992 0.000098222 14 1 0.000204840 0.000000000 -0.000022020 15 8 -0.000056877 0.000000000 0.000032884 16 1 -0.000091962 -0.000231992 -0.000037128 17 1 0.000121286 0.000000000 -0.000166536 18 1 -0.000091962 0.000231992 -0.000037128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602062 RMS 0.000168916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243726 RMS 0.000096510 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-04 DEPred=-1.54D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 7.6324D-01 1.8559D-01 Trust test= 1.12D+00 RLast= 6.19D-02 DXMaxT set to 4.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00678 0.00678 0.01422 0.01455 0.01575 Eigenvalues --- 0.01741 0.02064 0.02105 0.02153 0.02189 Eigenvalues --- 0.02200 0.06151 0.07065 0.07065 0.07337 Eigenvalues --- 0.15471 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16225 0.22113 Eigenvalues --- 0.23448 0.24379 0.25000 0.25000 0.25169 Eigenvalues --- 0.31456 0.31689 0.32679 0.32679 0.32679 Eigenvalues --- 0.32960 0.35538 0.35671 0.35728 0.37738 Eigenvalues --- 0.38839 0.39332 0.39559 0.44043 0.44416 Eigenvalues --- 0.46537 0.48087 0.80368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.73516464D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05297 -0.05297 Iteration 1 RMS(Cart)= 0.00077151 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000209 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83713 -0.00022 -0.00011 -0.00066 -0.00078 2.83635 R2 2.06764 0.00015 -0.00019 0.00056 0.00036 2.06801 R3 2.06640 -0.00005 0.00051 -0.00032 0.00019 2.06659 R4 2.06764 0.00015 -0.00019 0.00056 0.00036 2.06801 R5 2.72046 0.00020 0.00004 0.00051 0.00056 2.72102 R6 2.61470 0.00008 -0.00014 0.00029 0.00015 2.61485 R7 2.72046 0.00020 0.00004 0.00051 0.00056 2.72102 R8 2.39600 -0.00007 0.00018 -0.00019 0.00000 2.39600 R9 2.61470 0.00008 -0.00014 0.00029 0.00015 2.61485 R10 2.83713 -0.00022 -0.00011 -0.00066 -0.00078 2.83635 R11 2.63836 -0.00001 0.00000 -0.00006 -0.00006 2.63829 R12 2.05769 -0.00009 0.00006 -0.00028 -0.00022 2.05747 R13 2.63836 -0.00001 0.00000 -0.00006 -0.00006 2.63829 R14 2.04690 0.00002 -0.00003 0.00007 0.00004 2.04695 R15 2.05769 -0.00009 0.00006 -0.00028 -0.00022 2.05747 R16 2.06764 0.00015 -0.00019 0.00056 0.00036 2.06801 R17 2.06764 0.00015 -0.00019 0.00056 0.00036 2.06801 R18 2.06640 -0.00005 0.00051 -0.00032 0.00019 2.06659 A1 1.93219 -0.00005 0.00043 -0.00042 0.00001 1.93220 A2 1.94222 0.00024 -0.00020 0.00133 0.00113 1.94335 A3 1.93219 -0.00005 0.00043 -0.00042 0.00001 1.93220 A4 1.90667 -0.00016 -0.00074 -0.00080 -0.00154 1.90513 A5 1.84104 0.00016 0.00086 0.00105 0.00191 1.84294 A6 1.90667 -0.00016 -0.00074 -0.00080 -0.00154 1.90513 A7 2.03559 0.00015 -0.00020 0.00072 0.00052 2.03611 A8 2.13454 0.00001 0.00037 -0.00022 0.00015 2.13468 A9 2.11306 -0.00016 -0.00017 -0.00050 -0.00067 2.11239 A10 2.02275 0.00013 0.00022 0.00040 0.00062 2.02337 A11 2.13022 -0.00007 -0.00011 -0.00020 -0.00031 2.12991 A12 2.13022 -0.00007 -0.00011 -0.00020 -0.00031 2.12991 A13 2.11306 -0.00016 -0.00017 -0.00050 -0.00067 2.11239 A14 2.03559 0.00015 -0.00020 0.00072 0.00052 2.03611 A15 2.13454 0.00001 0.00037 -0.00022 0.00015 2.13468 A16 2.12945 0.00008 0.00002 0.00032 0.00034 2.12979 A17 2.07046 0.00001 -0.00011 0.00024 0.00014 2.07060 A18 2.08328 -0.00009 0.00009 -0.00057 -0.00048 2.08280 A19 2.05860 0.00003 0.00008 -0.00004 0.00004 2.05865 A20 2.11229 -0.00002 -0.00004 0.00002 -0.00002 2.11227 A21 2.11229 -0.00002 -0.00004 0.00002 -0.00002 2.11227 A22 2.12945 0.00008 0.00002 0.00032 0.00034 2.12979 A23 2.07046 0.00001 -0.00011 0.00024 0.00014 2.07060 A24 2.08328 -0.00009 0.00009 -0.00057 -0.00048 2.08280 A25 1.93219 -0.00005 0.00043 -0.00042 0.00001 1.93220 A26 1.93219 -0.00005 0.00043 -0.00042 0.00001 1.93220 A27 1.94222 0.00024 -0.00020 0.00133 0.00113 1.94335 A28 1.84104 0.00016 0.00086 0.00105 0.00191 1.84294 A29 1.90667 -0.00016 -0.00074 -0.00080 -0.00154 1.90513 A30 1.90667 -0.00016 -0.00074 -0.00080 -0.00154 1.90513 D1 1.01765 0.00007 0.00078 0.00039 0.00118 1.01883 D2 -2.12394 0.00007 0.00078 0.00039 0.00118 -2.12276 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01765 -0.00007 -0.00078 -0.00039 -0.00118 -1.01883 D6 2.12394 -0.00007 -0.00078 -0.00039 -0.00118 2.12276 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.01765 -0.00007 -0.00078 -0.00039 -0.00118 -1.01883 D24 1.01765 0.00007 0.00078 0.00039 0.00118 1.01883 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 2.12394 -0.00007 -0.00078 -0.00039 -0.00118 2.12276 D27 -2.12394 0.00007 0.00078 0.00039 0.00118 -2.12276 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.002440 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-2.129897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028974 0.000000 0.008157 2 6 0 -0.004285 0.000000 1.508722 3 6 0 1.267897 0.000000 2.183165 4 6 0 1.217656 0.000000 3.622191 5 6 0 0.007797 0.000000 4.293698 6 6 0 -1.213981 0.000000 3.618108 7 6 0 -1.189883 0.000000 2.222192 8 1 0 -2.129679 0.000000 1.672473 9 1 0 -2.151724 0.000000 4.160282 10 1 0 0.015305 0.000000 5.382437 11 6 0 2.534698 0.000000 4.342055 12 1 0 3.131669 -0.871636 4.056639 13 1 0 3.131669 0.871636 4.056639 14 1 0 2.395474 0.000000 5.426749 15 8 0 2.365548 0.000000 1.548538 16 1 0 0.574178 -0.871636 -0.366797 17 1 0 -0.980527 0.000000 -0.412381 18 1 0 0.574178 0.871636 -0.366797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500934 0.000000 3 C 2.503116 1.439902 0.000000 4 C 3.804499 2.441289 1.439902 0.000000 5 C 4.285594 2.785003 2.458089 1.383721 0.000000 6 C 3.817943 2.431641 2.866841 2.431641 1.396124 7 C 2.527363 1.383721 2.458089 2.785003 2.392817 8 H 2.725753 2.131693 3.435742 3.873764 3.382251 9 H 4.689946 3.412077 3.950038 3.412077 2.163639 10 H 5.374298 3.873764 3.435742 2.131693 1.088764 11 C 5.006129 3.804499 2.503116 1.500934 2.527363 12 H 5.174619 4.133502 2.782679 2.147543 3.251850 13 H 5.174619 4.133502 2.782679 2.147543 3.251850 14 H 5.912822 4.594538 3.433987 2.154921 2.642878 15 O 2.798634 2.370167 1.267908 2.370167 3.618687 16 H 1.094343 2.147543 2.782679 4.133502 4.775014 17 H 1.093592 2.154921 3.433987 4.594538 4.808738 18 H 1.094343 2.147543 2.782679 4.133502 4.775014 6 7 8 9 10 6 C 0.000000 7 C 1.396124 0.000000 8 H 2.150348 1.088764 0.000000 9 H 1.083197 2.163639 2.487906 0.000000 10 H 2.150348 3.382251 4.285415 2.487906 0.000000 11 C 3.817943 4.285594 5.374298 4.689946 2.725753 12 H 4.453845 4.775014 5.841727 5.355814 3.497029 13 H 4.453845 4.775014 5.841727 5.355814 3.497029 14 H 4.037244 4.808738 5.879761 4.720270 2.380581 15 O 4.134749 3.618687 4.496935 5.217946 4.496935 16 H 4.453845 3.251850 3.497029 5.355814 5.841727 17 H 4.037244 2.642878 2.380581 4.720270 5.879761 18 H 4.453845 3.251850 3.497029 5.355814 5.841727 11 12 13 14 15 11 C 0.000000 12 H 1.094343 0.000000 13 H 1.094343 1.743273 0.000000 14 H 1.093592 1.782957 1.782957 0.000000 15 O 2.798634 2.763560 2.763560 3.878327 0.000000 16 H 5.174619 5.109555 5.398755 6.135311 2.763560 17 H 5.912822 6.135311 6.135311 6.744836 3.878327 18 H 5.174619 5.398755 5.109555 6.135311 2.763560 16 17 18 16 H 0.000000 17 H 1.782957 0.000000 18 H 1.743273 1.782957 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.503065 0.780875 2 6 0 0.000000 1.220644 0.001003 3 6 0 0.000000 0.000000 0.764774 4 6 0 0.000000 -1.220644 0.001003 5 6 0 0.000000 -1.196409 -1.382506 6 6 0 0.000000 0.000000 -2.102067 7 6 0 0.000000 1.196409 -1.382506 8 1 0 0.000000 2.142708 -1.920953 9 1 0 0.000000 0.000000 -3.185264 10 1 0 0.000000 -2.142708 -1.920953 11 6 0 0.000000 -2.503065 0.780875 12 1 0 0.871636 -2.554777 1.440544 13 1 0 -0.871636 -2.554777 1.440544 14 1 0 0.000000 -3.372418 0.117423 15 8 0 0.000000 0.000000 2.032681 16 1 0 0.871636 2.554777 1.440544 17 1 0 0.000000 3.372418 0.117423 18 1 0 -0.871636 2.554777 1.440544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424557 1.7919079 1.0279118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 98 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0111418243 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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= 297 RedAO= T EigKep= 2.87D-06 NBF= 116 38 51 92 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 116 38 51 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124682/Gau-4186.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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(RM062X) = -385.485852463 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086681 0.000000000 0.000088045 2 6 0.000020676 0.000000000 -0.000091357 3 6 0.000049679 0.000000000 -0.000028723 4 6 0.000089490 0.000000000 0.000027663 5 6 -0.000001895 0.000000000 -0.000003313 6 6 -0.000013959 0.000000000 0.000008071 7 6 0.000001925 0.000000000 0.000003295 8 1 -0.000001479 0.000000000 0.000011203 9 1 0.000001811 0.000000000 -0.000001047 10 1 -0.000010447 0.000000000 -0.000004308 11 6 -0.000119551 0.000000000 0.000031192 12 1 0.000017638 -0.000019370 0.000011526 13 1 0.000017638 0.000019370 0.000011526 14 1 0.000035102 0.000000000 -0.000072451 15 8 -0.000077872 0.000000000 0.000045023 16 1 -0.000001189 -0.000019370 -0.000021037 17 1 0.000080303 0.000000000 0.000005728 18 1 -0.000001189 0.000019370 -0.000021037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119551 RMS 0.000037577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089950 RMS 0.000020364 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.33D-06 DEPred=-2.13D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-03 DXNew= 7.6324D-01 1.7965D-02 Trust test= 1.10D+00 RLast= 5.99D-03 DXMaxT set to 4.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00678 0.00678 0.01422 0.01455 0.01575 Eigenvalues --- 0.01741 0.02065 0.02105 0.02153 0.02189 Eigenvalues --- 0.02200 0.06113 0.07062 0.07062 0.07332 Eigenvalues --- 0.14636 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16593 0.22098 Eigenvalues --- 0.23447 0.24347 0.24819 0.25000 0.25000 Eigenvalues --- 0.30893 0.31689 0.32311 0.32679 0.32679 Eigenvalues --- 0.32679 0.35538 0.35671 0.35701 0.37928 Eigenvalues --- 0.38654 0.38840 0.39559 0.44043 0.44400 Eigenvalues --- 0.46538 0.48157 0.80306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.15378054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13237 -0.13845 0.00609 Iteration 1 RMS(Cart)= 0.00008715 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.63D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83635 -0.00005 -0.00009 -0.00011 -0.00020 2.83616 R2 2.06801 0.00002 0.00007 0.00000 0.00007 2.06808 R3 2.06659 -0.00008 -0.00003 -0.00016 -0.00019 2.06640 R4 2.06801 0.00002 0.00007 0.00000 0.00007 2.06808 R5 2.72102 0.00001 0.00007 -0.00004 0.00003 2.72105 R6 2.61485 0.00001 0.00004 0.00000 0.00004 2.61489 R7 2.72102 0.00001 0.00007 -0.00004 0.00003 2.72105 R8 2.39600 -0.00009 -0.00002 -0.00010 -0.00012 2.39588 R9 2.61485 0.00001 0.00004 0.00000 0.00004 2.61489 R10 2.83635 -0.00005 -0.00009 -0.00011 -0.00020 2.83616 R11 2.63829 0.00000 -0.00001 0.00000 0.00000 2.63829 R12 2.05747 0.00000 -0.00004 0.00002 -0.00001 2.05745 R13 2.63829 0.00000 -0.00001 0.00000 0.00000 2.63829 R14 2.04695 0.00000 0.00001 -0.00001 -0.00001 2.04694 R15 2.05747 0.00000 -0.00004 0.00002 -0.00001 2.05745 R16 2.06801 0.00002 0.00007 0.00000 0.00007 2.06808 R17 2.06801 0.00002 0.00007 0.00000 0.00007 2.06808 R18 2.06659 -0.00008 -0.00003 -0.00016 -0.00019 2.06640 A1 1.93220 0.00001 -0.00005 0.00016 0.00011 1.93231 A2 1.94335 0.00003 0.00017 0.00000 0.00017 1.94352 A3 1.93220 0.00001 -0.00005 0.00016 0.00011 1.93231 A4 1.90513 -0.00002 -0.00012 -0.00010 -0.00022 1.90491 A5 1.84294 -0.00001 0.00015 -0.00013 0.00003 1.84297 A6 1.90513 -0.00002 -0.00012 -0.00010 -0.00022 1.90491 A7 2.03611 0.00002 0.00009 -0.00002 0.00007 2.03618 A8 2.13468 0.00000 -0.00002 0.00004 0.00002 2.13470 A9 2.11239 -0.00002 -0.00007 -0.00002 -0.00009 2.11230 A10 2.02337 0.00002 0.00006 0.00004 0.00010 2.02347 A11 2.12991 -0.00001 -0.00003 -0.00002 -0.00005 2.12986 A12 2.12991 -0.00001 -0.00003 -0.00002 -0.00005 2.12986 A13 2.11239 -0.00002 -0.00007 -0.00002 -0.00009 2.11230 A14 2.03611 0.00002 0.00009 -0.00002 0.00007 2.03618 A15 2.13468 0.00000 -0.00002 0.00004 0.00002 2.13470 A16 2.12979 0.00001 0.00004 0.00000 0.00004 2.12983 A17 2.07060 0.00001 0.00003 0.00003 0.00006 2.07066 A18 2.08280 -0.00001 -0.00007 -0.00003 -0.00010 2.08270 A19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05864 A20 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A21 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A22 2.12979 0.00001 0.00004 0.00000 0.00004 2.12983 A23 2.07060 0.00001 0.00003 0.00003 0.00006 2.07066 A24 2.08280 -0.00001 -0.00007 -0.00003 -0.00010 2.08270 A25 1.93220 0.00001 -0.00005 0.00016 0.00011 1.93231 A26 1.93220 0.00001 -0.00005 0.00016 0.00011 1.93231 A27 1.94335 0.00003 0.00017 0.00000 0.00017 1.94352 A28 1.84294 -0.00001 0.00015 -0.00013 0.00003 1.84297 A29 1.90513 -0.00002 -0.00012 -0.00010 -0.00022 1.90491 A30 1.90513 -0.00002 -0.00012 -0.00010 -0.00022 1.90491 D1 1.01883 0.00000 0.00007 0.00002 0.00008 1.01892 D2 -2.12276 0.00000 0.00007 0.00002 0.00008 -2.12268 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01883 0.00000 -0.00007 -0.00002 -0.00008 -1.01892 D6 2.12276 0.00000 -0.00007 -0.00002 -0.00008 2.12268 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.01883 0.00000 -0.00007 -0.00002 -0.00008 -1.01892 D24 1.01883 0.00000 0.00007 0.00002 0.00008 1.01892 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 2.12276 0.00000 -0.00007 -0.00002 -0.00008 2.12268 D27 -2.12276 0.00000 0.00007 0.00002 0.00008 -2.12268 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.948199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0936 -DE/DX = -0.0001 ! ! R4 R(1,18) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4399 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4399 -DE/DX = 0.0 ! ! R8 R(3,15) 1.2679 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3837 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5009 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0832 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0943 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0936 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 110.7067 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.3459 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7067 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.1557 -DE/DX = 0.0 ! ! A5 A(16,1,18) 105.5929 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.1557 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6605 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.3084 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.0311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9306 -DE/DX = 0.0 ! ! A11 A(2,3,15) 122.0347 -DE/DX = 0.0 ! ! A12 A(4,3,15) 122.0347 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0311 -DE/DX = 0.0 ! ! A14 A(3,4,11) 116.6605 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.3084 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.0277 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.6364 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.3358 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.9517 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.0242 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.0242 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.0277 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6364 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3358 -DE/DX = 0.0 ! ! A25 A(4,11,12) 110.7067 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.7067 -DE/DX = 0.0 ! ! A27 A(4,11,14) 111.3459 -DE/DX = 0.0 ! ! A28 A(12,11,13) 105.5929 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.1557 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.1557 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 58.3749 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -121.6251 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -58.3749 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) 121.6251 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(3,4,11,12) -58.3749 -DE/DX = 0.0 ! ! D24 D(3,4,11,13) 58.3749 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 180.0 -DE/DX = 0.0 ! ! D26 D(5,4,11,12) 121.6251 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) -121.6251 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028974 0.000000 0.008157 2 6 0 -0.004285 0.000000 1.508722 3 6 0 1.267897 0.000000 2.183165 4 6 0 1.217656 0.000000 3.622191 5 6 0 0.007797 0.000000 4.293698 6 6 0 -1.213981 0.000000 3.618108 7 6 0 -1.189883 0.000000 2.222192 8 1 0 -2.129679 0.000000 1.672473 9 1 0 -2.151724 0.000000 4.160282 10 1 0 0.015305 0.000000 5.382437 11 6 0 2.534698 0.000000 4.342055 12 1 0 3.131669 -0.871636 4.056639 13 1 0 3.131669 0.871636 4.056639 14 1 0 2.395474 0.000000 5.426749 15 8 0 2.365548 0.000000 1.548538 16 1 0 0.574178 -0.871636 -0.366797 17 1 0 -0.980527 0.000000 -0.412381 18 1 0 0.574178 0.871636 -0.366797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500934 0.000000 3 C 2.503116 1.439902 0.000000 4 C 3.804499 2.441289 1.439902 0.000000 5 C 4.285594 2.785003 2.458089 1.383721 0.000000 6 C 3.817943 2.431641 2.866841 2.431641 1.396124 7 C 2.527363 1.383721 2.458089 2.785003 2.392817 8 H 2.725753 2.131693 3.435742 3.873764 3.382251 9 H 4.689946 3.412077 3.950038 3.412077 2.163639 10 H 5.374298 3.873764 3.435742 2.131693 1.088764 11 C 5.006129 3.804499 2.503116 1.500934 2.527363 12 H 5.174619 4.133502 2.782679 2.147543 3.251850 13 H 5.174619 4.133502 2.782679 2.147543 3.251850 14 H 5.912822 4.594538 3.433987 2.154921 2.642878 15 O 2.798634 2.370167 1.267908 2.370167 3.618687 16 H 1.094343 2.147543 2.782679 4.133502 4.775014 17 H 1.093592 2.154921 3.433987 4.594538 4.808738 18 H 1.094343 2.147543 2.782679 4.133502 4.775014 6 7 8 9 10 6 C 0.000000 7 C 1.396124 0.000000 8 H 2.150348 1.088764 0.000000 9 H 1.083197 2.163639 2.487906 0.000000 10 H 2.150348 3.382251 4.285415 2.487906 0.000000 11 C 3.817943 4.285594 5.374298 4.689946 2.725753 12 H 4.453845 4.775014 5.841727 5.355814 3.497029 13 H 4.453845 4.775014 5.841727 5.355814 3.497029 14 H 4.037244 4.808738 5.879761 4.720270 2.380581 15 O 4.134749 3.618687 4.496935 5.217946 4.496935 16 H 4.453845 3.251850 3.497029 5.355814 5.841727 17 H 4.037244 2.642878 2.380581 4.720270 5.879761 18 H 4.453845 3.251850 3.497029 5.355814 5.841727 11 12 13 14 15 11 C 0.000000 12 H 1.094343 0.000000 13 H 1.094343 1.743273 0.000000 14 H 1.093592 1.782957 1.782957 0.000000 15 O 2.798634 2.763560 2.763560 3.878327 0.000000 16 H 5.174619 5.109555 5.398755 6.135311 2.763560 17 H 5.912822 6.135311 6.135311 6.744836 3.878327 18 H 5.174619 5.398755 5.109555 6.135311 2.763560 16 17 18 16 H 0.000000 17 H 1.782957 0.000000 18 H 1.743273 1.782957 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.503065 0.780875 2 6 0 0.000000 1.220644 0.001003 3 6 0 0.000000 0.000000 0.764774 4 6 0 0.000000 -1.220644 0.001003 5 6 0 0.000000 -1.196409 -1.382506 6 6 0 0.000000 0.000000 -2.102067 7 6 0 0.000000 1.196409 -1.382506 8 1 0 0.000000 2.142708 -1.920953 9 1 0 0.000000 0.000000 -3.185264 10 1 0 0.000000 -2.142708 -1.920953 11 6 0 0.000000 -2.503065 0.780875 12 1 0 0.871636 -2.554777 1.440544 13 1 0 -0.871636 -2.554777 1.440544 14 1 0 0.000000 -3.372418 0.117423 15 8 0 0.000000 0.000000 2.032681 16 1 0 0.871636 2.554777 1.440544 17 1 0 0.000000 3.372418 0.117423 18 1 0 -0.871636 2.554777 1.440544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424557 1.7919079 1.0279118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.36927 -10.40031 -10.37322 -10.37322 -10.37006 Alpha occ. eigenvalues -- -10.37005 -10.35787 -10.35711 -10.35709 -0.91309 Alpha occ. eigenvalues -- -0.77221 -0.71074 -0.67013 -0.60514 -0.59211 Alpha occ. eigenvalues -- -0.48606 -0.47944 -0.39352 -0.38007 -0.33445 Alpha occ. eigenvalues -- -0.33398 -0.31710 -0.31337 -0.30107 -0.29003 Alpha occ. eigenvalues -- -0.27580 -0.25250 -0.23423 -0.23410 -0.20643 Alpha occ. eigenvalues -- -0.12520 -0.11326 -0.05229 Alpha virt. eigenvalues -- 0.12502 0.13150 0.13666 0.14691 0.16410 Alpha virt. eigenvalues -- 0.16568 0.16672 0.18175 0.18346 0.19276 Alpha virt. eigenvalues -- 0.20550 0.20558 0.20867 0.22021 0.22105 Alpha virt. eigenvalues -- 0.24916 0.24962 0.25154 0.25560 0.26667 Alpha virt. eigenvalues -- 0.27590 0.27690 0.28838 0.30002 0.30066 Alpha virt. eigenvalues -- 0.31299 0.32527 0.32778 0.34324 0.34914 Alpha virt. eigenvalues -- 0.35044 0.35369 0.35970 0.36086 0.36695 Alpha virt. eigenvalues -- 0.36920 0.38451 0.39137 0.39675 0.40776 Alpha virt. eigenvalues -- 0.41829 0.42123 0.43322 0.45063 0.47605 Alpha virt. eigenvalues -- 0.48576 0.48690 0.50149 0.50573 0.51687 Alpha virt. eigenvalues -- 0.53510 0.54870 0.55898 0.58062 0.59133 Alpha virt. eigenvalues -- 0.59254 0.62226 0.66724 0.69326 0.69411 Alpha virt. eigenvalues -- 0.70555 0.70782 0.71920 0.72691 0.73389 Alpha virt. eigenvalues -- 0.73538 0.74625 0.76354 0.77634 0.77813 Alpha virt. eigenvalues -- 0.77818 0.80292 0.81833 0.81977 0.82238 Alpha virt. eigenvalues -- 0.82473 0.83625 0.84910 0.86757 0.86910 Alpha virt. eigenvalues -- 0.88248 0.90060 0.90751 0.91068 0.92103 Alpha virt. eigenvalues -- 0.93499 0.94043 0.95668 0.97714 0.98489 Alpha virt. eigenvalues -- 0.99771 1.01215 1.01217 1.03487 1.05014 Alpha virt. eigenvalues -- 1.05629 1.06799 1.08240 1.10235 1.12543 Alpha virt. eigenvalues -- 1.14526 1.17291 1.19507 1.19900 1.22642 Alpha virt. eigenvalues -- 1.26721 1.27322 1.27437 1.32135 1.33833 Alpha virt. eigenvalues -- 1.37012 1.37643 1.38477 1.39259 1.39538 Alpha virt. eigenvalues -- 1.39740 1.43283 1.43356 1.46773 1.49466 Alpha virt. eigenvalues -- 1.49969 1.51161 1.51778 1.52571 1.54003 Alpha virt. eigenvalues -- 1.56070 1.56523 1.62216 1.62436 1.63513 Alpha virt. eigenvalues -- 1.66172 1.66686 1.67923 1.70826 1.71592 Alpha virt. eigenvalues -- 1.78505 1.79747 1.83668 1.89103 1.89146 Alpha virt. eigenvalues -- 1.92480 1.95288 1.96565 1.97848 2.00325 Alpha virt. eigenvalues -- 2.02482 2.05789 2.09854 2.15987 2.16290 Alpha virt. eigenvalues -- 2.19602 2.19941 2.23490 2.24737 2.34622 Alpha virt. eigenvalues -- 2.37551 2.39471 2.39839 2.40090 2.44815 Alpha virt. eigenvalues -- 2.46205 2.50458 2.52041 2.52514 2.54867 Alpha virt. eigenvalues -- 2.55015 2.62195 2.64432 2.74948 2.75166 Alpha virt. eigenvalues -- 2.84036 2.84215 2.85791 2.86562 2.88763 Alpha virt. eigenvalues -- 2.89574 2.90869 2.93141 2.93585 2.93623 Alpha virt. eigenvalues -- 3.00749 3.08080 3.08235 3.10878 3.11150 Alpha virt. eigenvalues -- 3.11662 3.18589 3.28448 3.28661 3.30939 Alpha virt. eigenvalues -- 3.32874 3.37310 3.37926 3.38486 3.38742 Alpha virt. eigenvalues -- 3.43105 3.45553 3.47693 3.48318 3.48398 Alpha virt. eigenvalues -- 3.48914 3.50449 3.54791 3.60236 3.60503 Alpha virt. eigenvalues -- 3.62586 3.64515 3.66442 3.66845 3.67223 Alpha virt. eigenvalues -- 3.69732 3.70737 3.76232 3.76422 3.77152 Alpha virt. eigenvalues -- 3.78191 3.78537 3.81730 3.84974 3.85501 Alpha virt. eigenvalues -- 3.85948 3.92321 3.92522 3.96621 3.98186 Alpha virt. eigenvalues -- 3.98689 4.02380 4.03567 4.05519 4.10683 Alpha virt. eigenvalues -- 4.14797 4.22847 4.24126 4.27595 4.28542 Alpha virt. eigenvalues -- 4.34690 4.37991 4.38836 4.41370 4.51410 Alpha virt. eigenvalues -- 4.53109 4.66333 4.80148 4.82259 5.02566 Alpha virt. eigenvalues -- 5.03680 5.39697 5.44122 5.78482 6.33856 Alpha virt. eigenvalues -- 7.07094 7.13649 7.27404 7.49688 7.52478 Alpha virt. eigenvalues -- 23.92385 24.19366 24.20676 24.32550 24.35270 Alpha virt. eigenvalues -- 24.43199 24.44681 24.48848 50.43523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.905075 -0.064839 -0.197178 -1.156317 0.394166 0.056554 2 C -0.064839 9.544403 -2.256111 0.050806 0.188296 0.507594 3 C -0.197178 -2.256111 11.024597 -2.256111 0.710960 -1.303189 4 C -1.156317 0.050806 -2.256111 9.544403 -1.650030 0.507594 5 C 0.394166 0.188296 0.710960 -1.650030 7.628883 -0.039647 6 C 0.056554 0.507594 -1.303189 0.507594 -0.039647 6.105886 7 C -0.228417 -1.650030 0.710960 0.188296 -0.544855 -0.039647 8 H 0.058304 0.064610 -0.026189 -0.048917 0.048404 0.029136 9 H 0.002070 -0.017816 0.013373 -0.017816 0.029613 0.293519 10 H -0.006181 -0.048917 -0.026189 0.064610 0.192324 0.029136 11 C -0.270613 -1.156317 -0.197178 -0.064839 -0.228417 0.056554 12 H 0.000899 -0.010586 0.072173 -0.057624 -0.042146 -0.005957 13 H 0.000899 -0.010586 0.072173 -0.057624 -0.042146 -0.005957 14 H 0.000190 0.022919 -0.108344 -0.187518 0.129960 0.030292 15 O -0.140159 0.081784 0.213358 0.081784 -0.070879 0.033120 16 H 0.407567 -0.057624 0.072173 -0.010586 0.001576 -0.005957 17 H 0.468834 -0.187518 -0.108344 0.022919 0.001541 0.030292 18 H 0.407567 -0.057624 0.072173 -0.010586 0.001576 -0.005957 7 8 9 10 11 12 1 C -0.228417 0.058304 0.002070 -0.006181 -0.270613 0.000899 2 C -1.650030 0.064610 -0.017816 -0.048917 -1.156317 -0.010586 3 C 0.710960 -0.026189 0.013373 -0.026189 -0.197178 0.072173 4 C 0.188296 -0.048917 -0.017816 0.064610 -0.064839 -0.057624 5 C -0.544855 0.048404 0.029613 0.192324 -0.228417 -0.042146 6 C -0.039647 0.029136 0.293519 0.029136 0.056554 -0.005957 7 C 7.628883 0.192324 0.029613 0.048404 0.394166 0.001576 8 H 0.192324 0.616018 -0.005469 -0.000682 -0.006181 -0.000002 9 H 0.029613 -0.005469 0.606947 -0.005469 0.002070 0.000016 10 H 0.048404 -0.000682 -0.005469 0.616018 0.058304 0.000344 11 C 0.394166 -0.006181 0.002070 0.058304 6.905075 0.407567 12 H 0.001576 -0.000002 0.000016 0.000344 0.407567 0.560132 13 H 0.001576 -0.000002 0.000016 0.000344 0.407567 -0.038486 14 H 0.001541 0.000004 -0.000057 0.001934 0.468834 -0.034244 15 O -0.070879 -0.000819 0.000012 -0.000819 -0.140159 -0.002427 16 H -0.042146 0.000344 0.000016 -0.000002 0.000899 0.000015 17 H 0.129960 0.001934 -0.000057 0.000004 0.000190 -0.000001 18 H -0.042146 0.000344 0.000016 -0.000002 0.000899 -0.000004 13 14 15 16 17 18 1 C 0.000899 0.000190 -0.140159 0.407567 0.468834 0.407567 2 C -0.010586 0.022919 0.081784 -0.057624 -0.187518 -0.057624 3 C 0.072173 -0.108344 0.213358 0.072173 -0.108344 0.072173 4 C -0.057624 -0.187518 0.081784 -0.010586 0.022919 -0.010586 5 C -0.042146 0.129960 -0.070879 0.001576 0.001541 0.001576 6 C -0.005957 0.030292 0.033120 -0.005957 0.030292 -0.005957 7 C 0.001576 0.001541 -0.070879 -0.042146 0.129960 -0.042146 8 H -0.000002 0.000004 -0.000819 0.000344 0.001934 0.000344 9 H 0.000016 -0.000057 0.000012 0.000016 -0.000057 0.000016 10 H 0.000344 0.001934 -0.000819 -0.000002 0.000004 -0.000002 11 C 0.407567 0.468834 -0.140159 0.000899 0.000190 0.000899 12 H -0.038486 -0.034244 -0.002427 0.000015 -0.000001 -0.000004 13 H 0.560132 -0.034244 -0.002427 -0.000004 -0.000001 0.000015 14 H -0.034244 0.597374 0.003220 -0.000001 -0.000001 -0.000001 15 O -0.002427 0.003220 8.714759 -0.002427 0.003220 -0.002427 16 H -0.000004 -0.000001 -0.002427 0.560132 -0.034244 -0.038486 17 H -0.000001 -0.000001 0.003220 -0.034244 0.597374 -0.034244 18 H 0.000015 -0.000001 -0.002427 -0.038486 -0.034244 0.560132 Mulliken charges: 1 1 C -0.638421 2 C 1.057557 3 C -0.483106 4 C 1.057557 5 C -0.709179 6 C -0.273367 7 C -0.709179 8 H 0.076840 9 H 0.069407 10 H 0.076840 11 C -0.638421 12 H 0.148756 13 H 0.148756 14 H 0.108143 15 O -0.697837 16 H 0.148756 17 H 0.108143 18 H 0.148756 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.232766 2 C 1.057557 3 C -0.483106 4 C 1.057557 5 C -0.632339 6 C -0.203960 7 C -0.632339 11 C -0.232766 15 O -0.697837 Electronic spatial extent (au): = 1187.4148 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9496 Tot= 2.9496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5655 YY= -64.0677 ZZ= -76.1551 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6973 YY= 3.1951 ZZ= -8.8923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.3833 XYY= 0.0000 XXY= 0.0000 XXZ= 9.6536 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0305 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6149 YYYY= -1035.5637 ZZZZ= -777.9238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.1014 XXZZ= -143.3135 YYZZ= -281.0146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.190111418243D+02 E-N=-1.747480117900D+03 KE= 3.839943490908D+02 Symmetry A1 KE= 2.500755730594D+02 Symmetry A2 KE= 4.117449410076D+00 Symmetry B1 KE= 9.931887473616D+00 Symmetry B2 KE= 1.198694391478D+02 B after Tr= -0.004303 0.000000 0.002488 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 C,4,B10,5,A9,6,D8,0 H,11,B11,4,A10,5,D9,0 H,11,B12,4,A11,5,D10,0 H,11,B13,4,A12,5,D11,0 O,3,B14,4,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.50093388 B2=1.4399025 B3=1.4399025 B4=1.38372059 B5=1.3961241 B6=1.38372059 B7=1.08876416 B8=1.08319684 B9=1.08876416 B10=1.50093388 B11=1.0943435 B12=1.0943435 B13=1.09359193 B14=1.26790751 B15=1.0943435 B16=1.09359193 B17=1.0943435 A1=116.66046499 A2=115.93062322 A3=121.03110422 A4=122.02774636 A5=121.03110422 A6=118.63643738 A7=121.02416218 A8=119.33581627 A9=122.30843079 A10=110.70669539 A11=110.70669539 A12=111.34589948 A13=122.03468839 A14=110.70669539 A15=111.34589948 A16=110.70669539 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=121.62513591 D10=-121.62513591 D11=0. D12=180. D13=58.37486409 D14=180. D15=-58.37486409 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C8H9O1(1-)\ZDANOVSKAIA\ 30-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 2 ,6-dimethylphenoxide\\-1,1\C,0.0289737221,0.,0.008156576\C,-0.00428485 68,0.,1.5087219286\C,1.2678966073,0.,2.1831650542\C,1.2176563032,0.,3. 6221908076\C,0.0077967619,0.,4.2936984875\C,-1.2139809007,0.,3.6181084 834\C,-1.1898828503,0.,2.2221923705\H,-2.129678847,0.,1.6724734579\H,- 2.151724456,0.,4.1602822807\H,0.0153051194,0.,5.3824367586\C,2.5346975 235,0.,4.3420553326\H,3.1316691139,-0.8716364849,4.0566390543\H,3.1316 691139,0.8716364849,4.0566390543\H,2.3954736618,0.,5.4267488525\O,2.36 55476016,0.,1.5485378106\H,0.5741776331,-0.8716364849,-0.3667970574\H, -0.9805270822,0.,-0.4123805114\H,0.5741776331,0.8716364849,-0.36679705 74\\Version=EM64L-G09RevD.01\State=1-A1\HF=-385.4858525\RMSD=6.995e-09 \RMSF=3.758e-05\Dipole=-1.0046414,0.,0.580852\Quadrupole=-4.3597875,4. 2357804,0.1240071,0.,3.8941061,0.\PG=C02V [C2(H1C1C1O1),SGV(C6H4),X(H4 )]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 20 minutes 37.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue May 30 15:21:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-55,116=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-13362/124682/Gau-4186.chk" ------------------------ 8. 2,6-dimethylphenoxide ------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0289737194,0.,0.0081565766 C,0,-0.0042848595,0.,1.5087219292 C,0,1.2678966046,0.,2.1831650549 C,0,1.2176563005,0.,3.6221908083 C,0,0.0077967592,0.,4.2936984882 C,0,-1.2139809034,0.,3.618108484 C,0,-1.189882853,0.,2.2221923711 H,0,-2.1296788497,0.,1.6724734585 H,0,-2.1517244587,0.,4.1602822814 H,0,0.0153051167,0.,5.3824367592 C,0,2.5346975208,0.,4.3420553333 H,0,3.1316691112,-0.8716364849,4.0566390549 H,0,3.1316691112,0.8716364849,4.0566390549 H,0,2.3954736591,0.,5.4267488532 O,0,2.3655475989,0.,1.5485378112 H,0,0.5741776304,-0.8716364849,-0.3667970567 H,0,-0.9805270849,0.,-0.4123805108 H,0,0.5741776304,0.8716364849,-0.3667970567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4399 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3837 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4399 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.2679 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3837 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5009 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0943 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0943 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.7067 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.3459 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.7067 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.1557 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 105.5929 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.1557 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6605 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.3084 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.0311 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.9306 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 122.0347 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 122.0347 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0311 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 116.6605 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.3084 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.0277 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.6364 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.3358 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.9517 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.0242 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.0242 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.0277 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.6364 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.3358 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 110.7067 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 110.7067 calculate D2E/DX2 analytically ! ! A27 A(4,11,14) 111.3459 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 105.5929 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.1557 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.1557 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 58.3749 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -121.6251 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -58.3749 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) 121.6251 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,11,12) -58.3749 calculate D2E/DX2 analytically ! ! D24 D(3,4,11,13) 58.3749 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 180.0 calculate D2E/DX2 analytically ! ! D26 D(5,4,11,12) 121.6251 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,13) -121.6251 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) 0.0 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 0.028974 0.000000 0.008157 2 6 0 -0.004285 0.000000 1.508722 3 6 0 1.267897 0.000000 2.183165 4 6 0 1.217656 0.000000 3.622191 5 6 0 0.007797 0.000000 4.293698 6 6 0 -1.213981 0.000000 3.618108 7 6 0 -1.189883 0.000000 2.222192 8 1 0 -2.129679 0.000000 1.672473 9 1 0 -2.151724 0.000000 4.160282 10 1 0 0.015305 0.000000 5.382437 11 6 0 2.534698 0.000000 4.342055 12 1 0 3.131669 -0.871636 4.056639 13 1 0 3.131669 0.871636 4.056639 14 1 0 2.395474 0.000000 5.426749 15 8 0 2.365548 0.000000 1.548538 16 1 0 0.574178 -0.871636 -0.366797 17 1 0 -0.980527 0.000000 -0.412381 18 1 0 0.574178 0.871636 -0.366797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500934 0.000000 3 C 2.503116 1.439902 0.000000 4 C 3.804499 2.441289 1.439902 0.000000 5 C 4.285594 2.785003 2.458089 1.383721 0.000000 6 C 3.817943 2.431641 2.866841 2.431641 1.396124 7 C 2.527363 1.383721 2.458089 2.785003 2.392817 8 H 2.725753 2.131693 3.435742 3.873764 3.382251 9 H 4.689946 3.412077 3.950038 3.412077 2.163639 10 H 5.374298 3.873764 3.435742 2.131693 1.088764 11 C 5.006129 3.804499 2.503116 1.500934 2.527363 12 H 5.174619 4.133502 2.782679 2.147543 3.251850 13 H 5.174619 4.133502 2.782679 2.147543 3.251850 14 H 5.912822 4.594538 3.433987 2.154921 2.642878 15 O 2.798634 2.370167 1.267908 2.370167 3.618687 16 H 1.094343 2.147543 2.782679 4.133502 4.775014 17 H 1.093592 2.154921 3.433987 4.594538 4.808738 18 H 1.094343 2.147543 2.782679 4.133502 4.775014 6 7 8 9 10 6 C 0.000000 7 C 1.396124 0.000000 8 H 2.150348 1.088764 0.000000 9 H 1.083197 2.163639 2.487906 0.000000 10 H 2.150348 3.382251 4.285415 2.487906 0.000000 11 C 3.817943 4.285594 5.374298 4.689946 2.725753 12 H 4.453845 4.775014 5.841727 5.355814 3.497029 13 H 4.453845 4.775014 5.841727 5.355814 3.497029 14 H 4.037244 4.808738 5.879761 4.720270 2.380581 15 O 4.134749 3.618687 4.496935 5.217946 4.496935 16 H 4.453845 3.251850 3.497029 5.355814 5.841727 17 H 4.037244 2.642878 2.380581 4.720270 5.879761 18 H 4.453845 3.251850 3.497029 5.355814 5.841727 11 12 13 14 15 11 C 0.000000 12 H 1.094343 0.000000 13 H 1.094343 1.743273 0.000000 14 H 1.093592 1.782957 1.782957 0.000000 15 O 2.798634 2.763560 2.763560 3.878327 0.000000 16 H 5.174619 5.109555 5.398755 6.135311 2.763560 17 H 5.912822 6.135311 6.135311 6.744836 3.878327 18 H 5.174619 5.398755 5.109555 6.135311 2.763560 16 17 18 16 H 0.000000 17 H 1.782957 0.000000 18 H 1.743273 1.782957 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.503065 0.780875 2 6 0 0.000000 1.220644 0.001003 3 6 0 0.000000 0.000000 0.764774 4 6 0 0.000000 -1.220644 0.001003 5 6 0 0.000000 -1.196409 -1.382506 6 6 0 0.000000 0.000000 -2.102067 7 6 0 0.000000 1.196409 -1.382506 8 1 0 0.000000 2.142708 -1.920953 9 1 0 0.000000 0.000000 -3.185264 10 1 0 0.000000 -2.142708 -1.920953 11 6 0 0.000000 -2.503065 0.780875 12 1 0 0.871636 -2.554777 1.440544 13 1 0 -0.871636 -2.554777 1.440544 14 1 0 0.000000 -3.372418 0.117423 15 8 0 0.000000 0.000000 2.032681 16 1 0 0.871636 2.554777 1.440544 17 1 0 0.000000 3.372418 0.117423 18 1 0 -0.871636 2.554777 1.440544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424557 1.7919079 1.0279118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 98 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0111418243 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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= 297 RedAO= T EigKep= 2.87D-06 NBF= 116 38 51 92 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 116 38 51 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124682/Gau-4186.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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) 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(RM062X) = -385.485852463 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 297 NBasis= 297 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 297 NOA= 33 NOB= 33 NVA= 264 NVB= 264 **** Warning!!: The largest alpha MO coefficient is 0.21809522D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.64D-14 3.03D-09 XBig12= 1.08D+02 6.11D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.64D-14 3.03D-09 XBig12= 2.50D+01 1.73D+00. 33 vectors produced by pass 2 Test12= 2.64D-14 3.03D-09 XBig12= 6.30D-01 1.77D-01. 33 vectors produced by pass 3 Test12= 2.64D-14 3.03D-09 XBig12= 9.15D-03 2.11D-02. 33 vectors produced by pass 4 Test12= 2.64D-14 3.03D-09 XBig12= 1.09D-04 1.83D-03. 33 vectors produced by pass 5 Test12= 2.64D-14 3.03D-09 XBig12= 1.09D-06 1.52D-04. 33 vectors produced by pass 6 Test12= 2.64D-14 3.03D-09 XBig12= 8.17D-09 1.25D-05. 20 vectors produced by pass 7 Test12= 2.64D-14 3.03D-09 XBig12= 5.37D-11 9.03D-07. 14 vectors produced by pass 8 Test12= 2.64D-14 3.03D-09 XBig12= 3.76D-12 3.80D-07. 12 vectors produced by pass 9 Test12= 2.64D-14 3.03D-09 XBig12= 2.24D-13 6.42D-08. 10 vectors produced by pass 10 Test12= 2.64D-14 3.03D-09 XBig12= 2.31D-14 2.73D-08. 10 vectors produced by pass 11 Test12= 2.64D-14 3.03D-09 XBig12= 1.16D-15 5.56D-09. 7 vectors produced by pass 12 Test12= 2.64D-14 3.03D-09 XBig12= 7.33D-16 4.39D-09. 5 vectors produced by pass 13 Test12= 2.64D-14 3.03D-09 XBig12= 1.13D-15 4.96D-09. 4 vectors produced by pass 14 Test12= 2.64D-14 3.03D-09 XBig12= 7.75D-16 5.11D-09. 4 vectors produced by pass 15 Test12= 2.64D-14 3.03D-09 XBig12= 3.02D-15 7.95D-09. 4 vectors produced by pass 16 Test12= 2.64D-14 3.03D-09 XBig12= 3.87D-15 1.16D-08. 4 vectors produced by pass 17 Test12= 2.64D-14 3.03D-09 XBig12= 4.27D-15 9.68D-09. 4 vectors produced by pass 18 Test12= 2.64D-14 3.03D-09 XBig12= 3.79D-15 1.01D-08. 4 vectors produced by pass 19 Test12= 2.64D-14 3.03D-09 XBig12= 2.48D-15 6.72D-09. 4 vectors produced by pass 20 Test12= 2.64D-14 3.03D-09 XBig12= 1.97D-15 6.06D-09. 4 vectors produced by pass 21 Test12= 2.64D-14 3.03D-09 XBig12= 4.52D-15 1.10D-08. 4 vectors produced by pass 22 Test12= 2.64D-14 3.03D-09 XBig12= 3.05D-15 6.74D-09. 4 vectors produced by pass 23 Test12= 2.64D-14 3.03D-09 XBig12= 2.29D-15 6.44D-09. 4 vectors produced by pass 24 Test12= 2.64D-14 3.03D-09 XBig12= 3.23D-15 7.71D-09. 4 vectors produced by pass 25 Test12= 2.64D-14 3.03D-09 XBig12= 1.68D-15 5.86D-09. 4 vectors produced by pass 26 Test12= 2.64D-14 3.03D-09 XBig12= 1.14D-15 5.55D-09. 4 vectors produced by pass 27 Test12= 2.64D-14 3.03D-09 XBig12= 2.79D-15 7.71D-09. 4 vectors produced by pass 28 Test12= 2.64D-14 3.03D-09 XBig12= 1.83D-15 5.98D-09. 4 vectors produced by pass 29 Test12= 2.64D-14 3.03D-09 XBig12= 5.76D-15 1.24D-08. 3 vectors produced by pass 30 Test12= 2.64D-14 3.03D-09 XBig12= 8.75D-16 3.94D-09. 3 vectors produced by pass 31 Test12= 2.64D-14 3.03D-09 XBig12= 1.56D-15 4.91D-09. 3 vectors produced by pass 32 Test12= 2.64D-14 3.03D-09 XBig12= 2.73D-15 7.55D-09. 3 vectors produced by pass 33 Test12= 2.64D-14 3.03D-09 XBig12= 1.84D-15 5.97D-09. 3 vectors produced by pass 34 Test12= 2.64D-14 3.03D-09 XBig12= 2.44D-15 5.72D-09. 1 vectors produced by pass 35 Test12= 2.64D-14 3.03D-09 XBig12= 1.71D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 389 with 33 vectors. Isotropic polarizability for W= 0.000000 110.99 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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.36927 -10.40031 -10.37322 -10.37322 -10.37006 Alpha occ. eigenvalues -- -10.37005 -10.35787 -10.35711 -10.35709 -0.91309 Alpha occ. eigenvalues -- -0.77221 -0.71074 -0.67013 -0.60514 -0.59211 Alpha occ. eigenvalues -- -0.48606 -0.47944 -0.39352 -0.38007 -0.33445 Alpha occ. eigenvalues -- -0.33398 -0.31710 -0.31337 -0.30107 -0.29003 Alpha occ. eigenvalues -- -0.27580 -0.25250 -0.23423 -0.23410 -0.20643 Alpha occ. eigenvalues -- -0.12520 -0.11326 -0.05229 Alpha virt. eigenvalues -- 0.12502 0.13150 0.13666 0.14691 0.16410 Alpha virt. eigenvalues -- 0.16568 0.16672 0.18175 0.18346 0.19276 Alpha virt. eigenvalues -- 0.20550 0.20558 0.20867 0.22021 0.22105 Alpha virt. eigenvalues -- 0.24916 0.24962 0.25154 0.25560 0.26667 Alpha virt. eigenvalues -- 0.27590 0.27690 0.28838 0.30002 0.30066 Alpha virt. eigenvalues -- 0.31299 0.32527 0.32778 0.34324 0.34914 Alpha virt. eigenvalues -- 0.35044 0.35369 0.35970 0.36086 0.36695 Alpha virt. eigenvalues -- 0.36920 0.38451 0.39137 0.39675 0.40776 Alpha virt. eigenvalues -- 0.41829 0.42123 0.43322 0.45063 0.47605 Alpha virt. eigenvalues -- 0.48576 0.48690 0.50149 0.50573 0.51687 Alpha virt. eigenvalues -- 0.53510 0.54870 0.55898 0.58062 0.59133 Alpha virt. eigenvalues -- 0.59254 0.62226 0.66724 0.69326 0.69411 Alpha virt. eigenvalues -- 0.70555 0.70782 0.71920 0.72691 0.73389 Alpha virt. eigenvalues -- 0.73538 0.74625 0.76354 0.77634 0.77813 Alpha virt. eigenvalues -- 0.77818 0.80292 0.81833 0.81977 0.82238 Alpha virt. eigenvalues -- 0.82473 0.83625 0.84910 0.86757 0.86910 Alpha virt. eigenvalues -- 0.88248 0.90060 0.90751 0.91068 0.92103 Alpha virt. eigenvalues -- 0.93499 0.94043 0.95668 0.97714 0.98489 Alpha virt. eigenvalues -- 0.99771 1.01215 1.01217 1.03487 1.05014 Alpha virt. eigenvalues -- 1.05629 1.06799 1.08240 1.10235 1.12543 Alpha virt. eigenvalues -- 1.14526 1.17291 1.19507 1.19900 1.22642 Alpha virt. eigenvalues -- 1.26721 1.27322 1.27437 1.32135 1.33833 Alpha virt. eigenvalues -- 1.37012 1.37643 1.38477 1.39259 1.39538 Alpha virt. eigenvalues -- 1.39740 1.43283 1.43356 1.46773 1.49466 Alpha virt. eigenvalues -- 1.49969 1.51161 1.51778 1.52571 1.54003 Alpha virt. eigenvalues -- 1.56070 1.56523 1.62216 1.62436 1.63513 Alpha virt. eigenvalues -- 1.66172 1.66686 1.67923 1.70826 1.71592 Alpha virt. eigenvalues -- 1.78505 1.79747 1.83668 1.89103 1.89146 Alpha virt. eigenvalues -- 1.92480 1.95288 1.96565 1.97848 2.00325 Alpha virt. eigenvalues -- 2.02482 2.05789 2.09854 2.15987 2.16290 Alpha virt. eigenvalues -- 2.19602 2.19941 2.23490 2.24737 2.34622 Alpha virt. eigenvalues -- 2.37551 2.39471 2.39839 2.40090 2.44815 Alpha virt. eigenvalues -- 2.46205 2.50458 2.52041 2.52514 2.54867 Alpha virt. eigenvalues -- 2.55015 2.62195 2.64432 2.74948 2.75166 Alpha virt. eigenvalues -- 2.84036 2.84215 2.85791 2.86562 2.88763 Alpha virt. eigenvalues -- 2.89574 2.90869 2.93141 2.93585 2.93623 Alpha virt. eigenvalues -- 3.00749 3.08080 3.08235 3.10878 3.11150 Alpha virt. eigenvalues -- 3.11662 3.18589 3.28448 3.28661 3.30939 Alpha virt. eigenvalues -- 3.32874 3.37310 3.37926 3.38486 3.38742 Alpha virt. eigenvalues -- 3.43105 3.45553 3.47693 3.48318 3.48398 Alpha virt. eigenvalues -- 3.48914 3.50449 3.54791 3.60236 3.60503 Alpha virt. eigenvalues -- 3.62586 3.64515 3.66442 3.66845 3.67223 Alpha virt. eigenvalues -- 3.69732 3.70737 3.76232 3.76422 3.77152 Alpha virt. eigenvalues -- 3.78191 3.78537 3.81730 3.84974 3.85501 Alpha virt. eigenvalues -- 3.85948 3.92321 3.92522 3.96621 3.98186 Alpha virt. eigenvalues -- 3.98689 4.02380 4.03567 4.05519 4.10683 Alpha virt. eigenvalues -- 4.14797 4.22847 4.24126 4.27595 4.28542 Alpha virt. eigenvalues -- 4.34690 4.37991 4.38836 4.41370 4.51410 Alpha virt. eigenvalues -- 4.53109 4.66333 4.80148 4.82259 5.02566 Alpha virt. eigenvalues -- 5.03680 5.39697 5.44122 5.78482 6.33856 Alpha virt. eigenvalues -- 7.07094 7.13649 7.27404 7.49688 7.52478 Alpha virt. eigenvalues -- 23.92385 24.19366 24.20676 24.32550 24.35270 Alpha virt. eigenvalues -- 24.43199 24.44681 24.48848 50.43523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.905075 -0.064840 -0.197178 -1.156317 0.394165 0.056554 2 C -0.064840 9.544402 -2.256111 0.050807 0.188296 0.507594 3 C -0.197178 -2.256111 11.024597 -2.256111 0.710961 -1.303189 4 C -1.156317 0.050807 -2.256111 9.544402 -1.650029 0.507594 5 C 0.394165 0.188296 0.710961 -1.650029 7.628883 -0.039647 6 C 0.056554 0.507594 -1.303189 0.507594 -0.039647 6.105886 7 C -0.228417 -1.650029 0.710961 0.188296 -0.544855 -0.039647 8 H 0.058304 0.064610 -0.026189 -0.048917 0.048404 0.029136 9 H 0.002070 -0.017816 0.013373 -0.017816 0.029613 0.293519 10 H -0.006181 -0.048917 -0.026189 0.064610 0.192324 0.029136 11 C -0.270613 -1.156317 -0.197178 -0.064840 -0.228417 0.056554 12 H 0.000899 -0.010586 0.072173 -0.057624 -0.042146 -0.005957 13 H 0.000899 -0.010586 0.072173 -0.057624 -0.042146 -0.005957 14 H 0.000190 0.022919 -0.108344 -0.187518 0.129960 0.030292 15 O -0.140159 0.081784 0.213358 0.081784 -0.070879 0.033120 16 H 0.407567 -0.057624 0.072173 -0.010586 0.001576 -0.005957 17 H 0.468834 -0.187518 -0.108344 0.022919 0.001541 0.030292 18 H 0.407567 -0.057624 0.072173 -0.010586 0.001576 -0.005957 7 8 9 10 11 12 1 C -0.228417 0.058304 0.002070 -0.006181 -0.270613 0.000899 2 C -1.650029 0.064610 -0.017816 -0.048917 -1.156317 -0.010586 3 C 0.710961 -0.026189 0.013373 -0.026189 -0.197178 0.072173 4 C 0.188296 -0.048917 -0.017816 0.064610 -0.064840 -0.057624 5 C -0.544855 0.048404 0.029613 0.192324 -0.228417 -0.042146 6 C -0.039647 0.029136 0.293519 0.029136 0.056554 -0.005957 7 C 7.628883 0.192324 0.029613 0.048404 0.394165 0.001576 8 H 0.192324 0.616018 -0.005469 -0.000682 -0.006181 -0.000002 9 H 0.029613 -0.005469 0.606947 -0.005469 0.002070 0.000016 10 H 0.048404 -0.000682 -0.005469 0.616018 0.058304 0.000344 11 C 0.394165 -0.006181 0.002070 0.058304 6.905075 0.407567 12 H 0.001576 -0.000002 0.000016 0.000344 0.407567 0.560132 13 H 0.001576 -0.000002 0.000016 0.000344 0.407567 -0.038486 14 H 0.001541 0.000004 -0.000057 0.001934 0.468834 -0.034244 15 O -0.070879 -0.000819 0.000012 -0.000819 -0.140159 -0.002427 16 H -0.042146 0.000344 0.000016 -0.000002 0.000899 0.000015 17 H 0.129960 0.001934 -0.000057 0.000004 0.000190 -0.000001 18 H -0.042146 0.000344 0.000016 -0.000002 0.000899 -0.000004 13 14 15 16 17 18 1 C 0.000899 0.000190 -0.140159 0.407567 0.468834 0.407567 2 C -0.010586 0.022919 0.081784 -0.057624 -0.187518 -0.057624 3 C 0.072173 -0.108344 0.213358 0.072173 -0.108344 0.072173 4 C -0.057624 -0.187518 0.081784 -0.010586 0.022919 -0.010586 5 C -0.042146 0.129960 -0.070879 0.001576 0.001541 0.001576 6 C -0.005957 0.030292 0.033120 -0.005957 0.030292 -0.005957 7 C 0.001576 0.001541 -0.070879 -0.042146 0.129960 -0.042146 8 H -0.000002 0.000004 -0.000819 0.000344 0.001934 0.000344 9 H 0.000016 -0.000057 0.000012 0.000016 -0.000057 0.000016 10 H 0.000344 0.001934 -0.000819 -0.000002 0.000004 -0.000002 11 C 0.407567 0.468834 -0.140159 0.000899 0.000190 0.000899 12 H -0.038486 -0.034244 -0.002427 0.000015 -0.000001 -0.000004 13 H 0.560132 -0.034244 -0.002427 -0.000004 -0.000001 0.000015 14 H -0.034244 0.597374 0.003220 -0.000001 -0.000001 -0.000001 15 O -0.002427 0.003220 8.714759 -0.002427 0.003220 -0.002427 16 H -0.000004 -0.000001 -0.002427 0.560132 -0.034244 -0.038486 17 H -0.000001 -0.000001 0.003220 -0.034244 0.597374 -0.034244 18 H 0.000015 -0.000001 -0.002427 -0.038486 -0.034244 0.560132 Mulliken charges: 1 1 C -0.638421 2 C 1.057557 3 C -0.483106 4 C 1.057557 5 C -0.709179 6 C -0.273367 7 C -0.709179 8 H 0.076840 9 H 0.069407 10 H 0.076840 11 C -0.638421 12 H 0.148756 13 H 0.148756 14 H 0.108143 15 O -0.697837 16 H 0.148756 17 H 0.108143 18 H 0.148756 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.232766 2 C 1.057557 3 C -0.483106 4 C 1.057557 5 C -0.632339 6 C -0.203960 7 C -0.632339 11 C -0.232766 15 O -0.697837 APT charges: 1 1 C 0.119241 2 C -0.192526 3 C 0.659769 4 C -0.192526 5 C 0.144751 6 C -0.457434 7 C 0.144751 8 H -0.015271 9 H -0.003778 10 H -0.015271 11 C 0.119241 12 H -0.045659 13 H -0.045659 14 H -0.047368 15 O -1.033575 16 H -0.045659 17 H -0.047368 18 H -0.045659 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019445 2 C -0.192526 3 C 0.659769 4 C -0.192526 5 C 0.129480 6 C -0.461212 7 C 0.129480 11 C -0.019445 15 O -1.033575 Electronic spatial extent (au): = 1187.4148 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9496 Tot= 2.9496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5655 YY= -64.0677 ZZ= -76.1551 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6973 YY= 3.1951 ZZ= -8.8923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.3833 XYY= 0.0000 XXY= 0.0000 XXZ= 9.6536 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0305 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6149 YYYY= -1035.5637 ZZZZ= -777.9238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.1014 XXZZ= -143.3135 YYZZ= -281.0146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.190111418243D+02 E-N=-1.747480118094D+03 KE= 3.839943491584D+02 Symmetry A1 KE= 2.500755730825D+02 Symmetry A2 KE= 4.117449417664D+00 Symmetry B1 KE= 9.931887465846D+00 Symmetry B2 KE= 1.198694391924D+02 Exact polarizability: 71.521 0.000 129.802 0.000 0.000 131.655 Approx polarizability: 95.136 0.000 147.984 0.000 0.000 173.184 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 --- -11.8832 0.0004 0.0005 0.0006 10.9924 18.4945 Low frequencies --- 123.3114 170.7930 174.1042 Diagonal vibrational polarizability: 17.9894004 4.6722715 11.8396109 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 B1 A2 B1 Frequencies -- 123.2870 170.7204 174.0935 Red. masses -- 3.5464 1.0473 1.0631 Frc consts -- 0.0318 0.0180 0.0190 IR Inten -- 7.1952 0.0000 0.5469 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 3 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 5 6 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 6 6 -0.10 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 7 6 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 8 1 0.03 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 9 1 -0.14 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 10 1 0.03 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 11 6 0.24 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 12 1 0.23 0.20 0.02 -0.25 0.17 0.30 -0.24 0.18 0.30 13 1 0.23 -0.20 -0.02 -0.25 -0.17 -0.30 -0.24 -0.18 -0.30 14 1 0.45 0.00 0.00 0.35 0.00 0.00 0.36 0.00 0.00 15 8 -0.26 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 16 1 0.23 -0.20 0.02 0.25 0.17 -0.30 -0.24 -0.18 0.30 17 1 0.45 0.00 0.00 -0.35 0.00 0.00 0.36 0.00 0.00 18 1 0.23 0.20 -0.02 0.25 -0.17 0.30 -0.24 0.18 -0.30 4 5 6 A2 B1 A1 Frequencies -- 243.6588 263.6349 273.5478 Red. masses -- 2.7277 3.9773 2.5682 Frc consts -- 0.0954 0.1629 0.1132 IR Inten -- 0.0000 1.2162 3.3818 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 -0.06 0.00 0.00 0.00 -0.15 0.18 2 6 -0.11 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 -0.10 4 6 0.11 0.00 0.00 0.27 0.00 0.00 0.00 0.00 -0.05 5 6 0.23 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.05 6 6 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 -0.04 7 6 -0.23 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.05 8 1 -0.39 0.00 0.00 -0.17 0.00 0.00 0.00 0.02 -0.06 9 1 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 -0.04 10 1 0.39 0.00 0.00 -0.17 0.00 0.00 0.00 -0.02 -0.06 11 6 -0.12 0.00 0.00 -0.06 0.00 0.00 0.00 0.15 0.18 12 1 -0.12 -0.24 -0.01 -0.12 -0.25 0.07 -0.01 0.32 0.20 13 1 -0.12 0.24 0.01 -0.12 0.25 -0.07 0.01 0.32 0.20 14 1 -0.36 0.00 0.00 -0.25 0.00 0.00 0.00 -0.01 0.38 15 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 -0.10 16 1 0.12 -0.24 0.01 -0.12 0.25 0.07 -0.01 -0.32 0.20 17 1 0.36 0.00 0.00 -0.25 0.00 0.00 0.00 0.01 0.38 18 1 0.12 0.24 -0.01 -0.12 -0.25 -0.07 0.01 -0.32 0.20 7 8 9 B2 A2 A1 Frequencies -- 314.4960 477.7094 494.3344 Red. masses -- 3.7824 3.2469 5.9414 Frc consts -- 0.2204 0.4366 0.8554 IR Inten -- 7.5271 0.0000 10.5837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.14 0.00 0.00 0.00 0.00 0.26 0.11 2 6 0.00 0.01 0.07 0.29 0.00 0.00 0.00 0.21 0.01 3 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 4 6 0.00 0.01 -0.07 -0.29 0.00 0.00 0.00 -0.21 0.01 5 6 0.00 0.00 -0.06 0.14 0.00 0.00 0.00 -0.12 0.03 6 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.19 7 6 0.00 0.00 0.06 -0.14 0.00 0.00 0.00 0.12 0.03 8 1 0.00 0.02 0.09 -0.46 0.00 0.00 0.00 0.02 -0.14 9 1 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.19 10 1 0.00 0.02 -0.09 0.46 0.00 0.00 0.00 -0.02 -0.14 11 6 0.00 0.15 0.14 0.00 0.00 0.00 0.00 -0.26 0.11 12 1 -0.01 0.32 0.17 0.13 0.22 -0.15 0.01 -0.27 0.11 13 1 0.01 0.32 0.17 0.13 -0.22 0.15 -0.01 -0.27 0.11 14 1 0.00 0.00 0.34 0.10 0.00 0.00 0.00 -0.26 0.12 15 8 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 16 1 0.01 0.32 -0.17 -0.13 0.22 0.15 0.01 0.27 0.11 17 1 0.00 0.00 -0.34 -0.10 0.00 0.00 0.00 0.26 0.12 18 1 -0.01 0.32 -0.17 -0.13 -0.22 -0.15 -0.01 0.27 0.11 10 11 12 B2 B2 B1 Frequencies -- 500.3891 574.5208 579.8440 Red. masses -- 3.9888 5.2134 3.2928 Frc consts -- 0.5884 1.0139 0.6523 IR Inten -- 2.3179 0.0302 1.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.16 0.00 -0.07 -0.05 0.01 0.00 0.00 2 6 0.00 0.14 0.02 0.00 0.06 -0.21 0.02 0.00 0.00 3 6 0.00 0.13 0.00 0.00 0.06 0.00 0.18 0.00 0.00 4 6 0.00 0.14 -0.02 0.00 0.06 0.21 0.02 0.00 0.00 5 6 0.00 -0.16 0.03 0.00 0.17 0.25 -0.19 0.00 0.00 6 6 0.00 -0.21 0.00 0.00 0.03 0.00 0.30 0.00 0.00 7 6 0.00 -0.16 -0.03 0.00 0.17 -0.25 -0.19 0.00 0.00 8 1 0.00 -0.26 -0.20 0.00 0.15 -0.29 -0.60 0.00 0.00 9 1 0.00 -0.21 0.00 0.00 -0.33 0.00 0.22 0.00 0.00 10 1 0.00 -0.26 0.20 0.00 0.15 0.29 -0.60 0.00 0.00 11 6 0.00 0.14 -0.16 0.00 -0.07 0.05 0.01 0.00 0.00 12 1 0.00 0.02 -0.18 0.01 -0.24 0.02 0.04 0.06 -0.03 13 1 0.00 0.02 -0.18 -0.01 -0.24 0.02 0.04 -0.06 0.03 14 1 0.00 0.26 -0.32 0.00 0.10 -0.18 0.07 0.00 0.00 15 8 0.00 -0.12 0.00 0.00 -0.25 0.00 -0.08 0.00 0.00 16 1 0.00 0.02 0.18 -0.01 -0.24 -0.02 0.04 -0.06 -0.03 17 1 0.00 0.26 0.32 0.00 0.10 0.18 0.07 0.00 0.00 18 1 0.00 0.02 0.18 0.01 -0.24 -0.02 0.04 0.06 0.03 13 14 15 A1 B1 B1 Frequencies -- 692.1725 714.3715 792.0406 Red. masses -- 5.1439 1.2082 5.2165 Frc consts -- 1.4520 0.3633 1.9281 IR Inten -- 0.3518 66.4649 3.4877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 -0.13 0.00 0.00 0.00 -0.05 0.00 0.00 2 6 0.00 -0.07 0.04 -0.02 0.00 0.00 -0.21 0.00 0.00 3 6 0.00 0.00 -0.16 -0.06 0.00 0.00 0.46 0.00 0.00 4 6 0.00 0.07 0.04 -0.02 0.00 0.00 -0.21 0.00 0.00 5 6 0.00 -0.03 0.17 0.06 0.00 0.00 0.14 0.00 0.00 6 6 0.00 0.00 0.34 0.08 0.00 0.00 -0.13 0.00 0.00 7 6 0.00 0.03 0.17 0.06 0.00 0.00 0.14 0.00 0.00 8 1 0.00 0.00 0.13 -0.26 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.34 -0.92 0.00 0.00 -0.12 0.00 0.00 10 1 0.00 0.00 0.13 -0.26 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.19 -0.13 0.00 0.00 0.00 -0.05 0.00 0.00 12 1 0.01 0.09 -0.14 0.01 0.03 -0.01 0.12 0.30 -0.20 13 1 -0.01 0.09 -0.14 0.01 -0.03 0.01 0.12 -0.30 0.20 14 1 0.00 0.32 -0.29 0.02 0.00 0.00 0.15 0.00 0.00 15 8 0.00 0.00 -0.21 0.02 0.00 0.00 -0.11 0.00 0.00 16 1 0.01 -0.09 -0.14 0.01 -0.03 -0.01 0.12 -0.30 -0.20 17 1 0.00 -0.32 -0.29 0.02 0.00 0.00 0.15 0.00 0.00 18 1 -0.01 -0.09 -0.14 0.01 0.03 0.01 0.12 0.30 0.20 16 17 18 A1 A2 B1 Frequencies -- 865.3213 890.6050 913.8398 Red. masses -- 4.4744 1.3281 1.3060 Frc consts -- 1.9740 0.6206 0.6426 IR Inten -- 7.8362 0.0000 6.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.09 0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.08 0.10 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 0.00 -0.07 0.00 0.00 4 6 0.00 0.08 0.10 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.22 0.12 0.12 0.00 0.00 0.09 0.00 0.00 6 6 0.00 0.00 -0.27 0.00 0.00 0.00 -0.08 0.00 0.00 7 6 0.00 -0.22 0.12 -0.12 0.00 0.00 0.09 0.00 0.00 8 1 0.00 -0.08 0.36 0.67 0.00 0.00 -0.61 0.00 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 0.00 0.46 0.00 0.00 10 1 0.00 0.08 0.36 -0.67 0.00 0.00 -0.61 0.00 0.00 11 6 0.00 -0.03 0.09 -0.02 0.00 0.00 -0.01 0.00 0.00 12 1 0.02 -0.25 0.04 0.04 0.09 -0.07 0.02 0.04 -0.03 13 1 -0.02 -0.25 0.04 0.04 -0.09 0.07 0.02 -0.04 0.03 14 1 0.00 0.16 -0.16 0.06 0.00 0.00 0.03 0.00 0.00 15 8 0.00 0.00 -0.21 0.00 0.00 0.00 0.02 0.00 0.00 16 1 0.02 0.25 0.04 -0.04 0.09 0.07 0.02 -0.04 -0.03 17 1 0.00 -0.16 -0.16 -0.06 0.00 0.00 0.03 0.00 0.00 18 1 -0.02 0.25 0.04 -0.04 -0.09 -0.07 0.02 0.04 0.03 19 20 21 B2 A1 B2 Frequencies -- 935.0893 999.9660 1039.0699 Red. masses -- 2.3303 1.6417 1.9317 Frc consts -- 1.2005 0.9672 1.2288 IR Inten -- 14.5244 3.6754 5.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.12 0.00 0.05 -0.09 0.00 -0.12 0.06 2 6 0.00 0.09 0.00 0.00 0.02 -0.01 0.00 0.06 0.03 3 6 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.19 0.00 4 6 0.00 0.09 0.00 0.00 -0.02 -0.01 0.00 0.06 -0.03 5 6 0.00 -0.06 -0.11 0.00 0.11 0.06 0.00 -0.02 0.03 6 6 0.00 0.04 0.00 0.00 0.00 0.03 0.00 0.02 0.00 7 6 0.00 -0.06 0.11 0.00 -0.11 0.06 0.00 -0.02 -0.03 8 1 0.00 -0.06 0.12 0.00 -0.13 0.04 0.00 -0.08 -0.14 9 1 0.00 0.43 0.00 0.00 0.00 0.04 0.00 0.10 0.00 10 1 0.00 -0.06 -0.12 0.00 0.13 0.04 0.00 -0.08 0.14 11 6 0.00 -0.07 0.12 0.00 -0.05 -0.09 0.00 -0.12 -0.06 12 1 0.03 -0.37 0.05 -0.05 0.31 0.02 -0.06 0.21 0.05 13 1 -0.03 -0.37 0.05 0.05 0.31 0.02 0.06 0.21 0.05 14 1 0.00 0.14 -0.16 0.00 -0.37 0.34 0.00 -0.44 0.37 15 8 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 16 1 -0.03 -0.37 -0.05 -0.05 -0.31 0.02 0.06 0.21 -0.05 17 1 0.00 0.14 0.16 0.00 0.37 0.34 0.00 -0.44 -0.37 18 1 0.03 -0.37 -0.05 0.05 -0.31 0.02 -0.06 0.21 -0.05 22 23 24 B1 A2 A1 Frequencies -- 1052.1365 1053.2447 1108.2633 Red. masses -- 1.5249 1.4683 1.6112 Frc consts -- 0.9946 0.9597 1.1660 IR Inten -- 0.1791 0.0000 43.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 -0.11 0.00 0.00 0.00 0.01 -0.05 2 6 0.10 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.03 3 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.10 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.03 5 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.13 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 7 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.13 0.04 8 1 0.12 0.00 0.00 0.14 0.00 0.00 0.00 0.40 0.51 9 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 10 1 0.12 0.00 0.00 -0.14 0.00 0.00 0.00 -0.40 0.51 11 6 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 -0.01 -0.05 12 1 0.13 0.34 -0.28 -0.13 -0.33 0.28 -0.02 0.11 0.00 13 1 0.13 -0.34 0.28 -0.13 0.33 -0.28 0.02 0.11 0.00 14 1 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 -0.11 0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 1 0.13 -0.34 -0.28 0.13 -0.33 -0.28 -0.02 -0.11 0.00 17 1 0.21 0.00 0.00 0.21 0.00 0.00 0.00 0.11 0.10 18 1 0.13 0.34 0.28 0.13 0.33 0.28 0.02 -0.11 0.00 25 26 27 B2 B2 A1 Frequencies -- 1166.3178 1253.5565 1258.0096 Red. masses -- 1.2087 2.0291 4.0567 Frc consts -- 0.9688 1.8787 3.7826 IR Inten -- 6.9466 6.3467 29.8628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.03 0.00 -0.10 -0.04 2 6 0.00 -0.03 -0.04 0.00 -0.11 -0.06 0.00 0.31 0.10 3 6 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.04 0.00 -0.11 0.06 0.00 -0.31 0.10 5 6 0.00 -0.03 0.04 0.00 -0.08 0.07 0.00 0.00 0.07 6 6 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 -0.17 7 6 0.00 -0.03 -0.04 0.00 -0.08 -0.07 0.00 0.00 0.07 8 1 0.00 -0.20 -0.34 0.00 0.26 0.54 0.00 -0.15 -0.23 9 1 0.00 0.81 0.00 0.00 0.22 0.00 0.00 0.00 -0.18 10 1 0.00 -0.20 0.34 0.00 0.26 -0.54 0.00 0.15 -0.23 11 6 0.00 0.02 -0.01 0.00 0.02 -0.03 0.00 0.10 -0.04 12 1 0.00 0.04 -0.02 0.01 0.14 -0.04 0.05 0.21 -0.10 13 1 0.00 0.04 -0.02 -0.01 0.14 -0.04 -0.05 0.21 -0.10 14 1 0.00 0.04 -0.04 0.00 0.11 -0.13 0.00 0.29 -0.27 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 16 1 0.00 0.04 0.02 -0.01 0.14 0.04 0.05 -0.21 -0.10 17 1 0.00 0.04 0.04 0.00 0.11 0.13 0.00 -0.29 -0.27 18 1 0.00 0.04 0.02 0.01 0.14 0.04 -0.05 -0.21 -0.10 28 29 30 B2 A1 A1 Frequencies -- 1338.3433 1385.1979 1392.2849 Red. masses -- 2.4849 2.3342 1.4072 Frc consts -- 2.6224 2.6389 1.6072 IR Inten -- 30.1781 7.2370 23.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.01 -0.06 0.00 -0.11 -0.05 2 6 0.00 -0.11 0.16 0.00 -0.09 0.16 0.00 0.05 -0.01 3 6 0.00 0.13 0.00 0.00 0.00 0.06 0.00 0.00 0.04 4 6 0.00 -0.11 -0.16 0.00 0.09 0.16 0.00 -0.05 -0.01 5 6 0.00 -0.01 0.06 0.00 -0.10 0.00 0.00 0.01 0.01 6 6 0.00 0.16 0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 7 6 0.00 -0.01 -0.06 0.00 0.10 0.00 0.00 -0.01 0.01 8 1 0.00 -0.20 -0.38 0.00 -0.20 -0.54 0.00 0.00 0.03 9 1 0.00 -0.53 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 10 1 0.00 -0.20 0.38 0.00 0.20 -0.54 0.00 0.00 0.03 11 6 0.00 0.00 0.06 0.00 -0.01 -0.06 0.00 0.11 -0.05 12 1 0.11 -0.02 -0.11 -0.14 0.06 0.14 -0.12 -0.37 0.10 13 1 -0.11 -0.02 -0.11 0.14 0.06 0.14 0.12 -0.37 0.10 14 1 0.00 0.17 -0.18 0.00 -0.11 0.09 0.00 -0.21 0.34 15 8 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.01 16 1 -0.11 -0.02 0.11 -0.14 -0.06 0.14 -0.12 0.37 0.10 17 1 0.00 0.17 0.18 0.00 0.11 0.09 0.00 0.21 0.34 18 1 0.11 -0.02 0.11 0.14 -0.06 0.14 0.12 0.37 0.10 31 32 33 B2 B1 A2 Frequencies -- 1397.6968 1465.6414 1466.7023 Red. masses -- 1.3838 1.0463 1.0457 Frc consts -- 1.5927 1.3242 1.3254 IR Inten -- 4.2149 9.0336 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.05 0.04 0.00 0.00 0.04 0.00 0.00 2 6 0.00 -0.04 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.10 -0.05 0.04 0.00 0.00 -0.04 0.00 0.00 12 1 -0.13 -0.37 0.11 -0.03 0.32 0.11 0.03 -0.32 -0.11 13 1 0.13 -0.37 0.11 -0.03 -0.32 -0.11 0.03 0.32 0.11 14 1 0.00 -0.21 0.33 -0.52 0.00 0.00 0.52 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.37 -0.11 -0.03 -0.32 0.11 -0.03 -0.32 0.11 17 1 0.00 -0.21 -0.33 -0.52 0.00 0.00 -0.52 0.00 0.00 18 1 -0.13 -0.37 -0.11 -0.03 0.32 -0.11 -0.03 0.32 -0.11 34 35 36 B2 A1 B2 Frequencies -- 1485.3034 1490.9706 1538.8714 Red. masses -- 1.1529 1.1398 2.6320 Frc consts -- 1.4985 1.4929 3.6723 IR Inten -- 4.9748 21.6124 0.4024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 -0.02 0.03 0.00 -0.03 -0.02 2 6 0.00 -0.02 -0.03 0.00 -0.01 0.01 0.00 0.03 0.19 3 6 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.03 0.00 4 6 0.00 -0.02 0.03 0.00 0.01 0.01 0.00 0.03 -0.19 5 6 0.00 -0.01 -0.04 0.00 -0.02 0.01 0.00 0.03 0.15 6 6 0.00 0.06 0.00 0.00 0.00 -0.02 0.00 -0.15 0.00 7 6 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.03 -0.15 8 1 0.00 -0.09 -0.09 0.00 -0.04 -0.08 0.00 0.23 0.16 9 1 0.00 -0.21 0.00 0.00 0.00 -0.02 0.00 0.51 0.00 10 1 0.00 -0.09 0.09 0.00 0.04 -0.08 0.00 0.23 -0.16 11 6 0.00 -0.02 -0.04 0.00 0.02 0.03 0.00 -0.03 0.02 12 1 -0.27 0.07 0.34 0.28 -0.04 -0.36 -0.16 -0.03 0.24 13 1 0.27 0.07 0.34 -0.28 -0.04 -0.36 0.16 -0.03 0.24 14 1 0.00 0.14 -0.22 0.00 -0.14 0.21 0.00 0.13 -0.18 15 8 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.02 0.00 16 1 0.27 0.07 -0.34 0.28 0.04 -0.36 0.16 -0.03 -0.24 17 1 0.00 0.14 0.22 0.00 0.14 0.21 0.00 0.13 0.18 18 1 -0.27 0.07 -0.34 -0.28 0.04 -0.36 -0.16 -0.03 -0.24 37 38 39 A1 B2 A1 Frequencies -- 1555.5834 1592.2068 1657.5168 Red. masses -- 5.9921 6.9580 5.7647 Frc consts -- 8.5431 10.3927 9.3313 IR Inten -- 476.4792 21.6657 131.7005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.04 -0.01 0.00 -0.03 -0.03 2 6 0.00 0.07 -0.04 0.00 0.24 0.02 0.00 0.05 0.30 3 6 0.00 0.00 0.53 0.00 -0.31 0.00 0.00 0.00 -0.14 4 6 0.00 -0.07 -0.04 0.00 0.24 -0.02 0.00 -0.05 0.30 5 6 0.00 0.06 -0.11 0.00 -0.25 0.16 0.00 0.11 -0.30 6 6 0.00 0.00 0.10 0.00 0.40 0.00 0.00 0.00 0.14 7 6 0.00 -0.06 -0.11 0.00 -0.25 -0.16 0.00 -0.11 -0.30 8 1 0.00 0.16 0.26 0.00 0.05 0.36 0.00 0.26 0.35 9 1 0.00 0.00 0.12 0.00 -0.43 0.00 0.00 0.00 0.15 10 1 0.00 -0.16 0.26 0.00 0.05 -0.36 0.00 -0.26 0.35 11 6 0.00 -0.01 0.01 0.00 -0.04 0.01 0.00 0.03 -0.03 12 1 -0.08 0.13 0.15 -0.01 0.01 0.01 0.07 0.02 -0.13 13 1 0.08 0.13 0.15 0.01 0.01 0.01 -0.07 0.02 -0.13 14 1 0.00 0.19 -0.25 0.00 -0.06 0.05 0.00 -0.10 0.14 15 8 0.00 0.00 -0.29 0.00 0.03 0.00 0.00 0.00 0.02 16 1 -0.08 -0.13 0.15 0.01 0.01 -0.01 0.07 -0.02 -0.13 17 1 0.00 -0.19 -0.25 0.00 -0.06 -0.05 0.00 0.10 0.14 18 1 0.08 -0.13 0.15 -0.01 0.01 -0.01 -0.07 -0.02 -0.13 40 41 42 B2 A1 B1 Frequencies -- 3023.0810 3024.4722 3073.4085 Red. masses -- 1.0338 1.0338 1.0992 Frc consts -- 5.5664 5.5718 6.1174 IR Inten -- 159.4206 19.5678 57.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 11 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.06 0.00 0.00 12 1 -0.33 0.01 -0.24 0.33 -0.01 0.24 -0.39 0.02 -0.31 13 1 0.33 0.01 -0.24 -0.33 -0.01 0.24 -0.39 -0.02 0.31 14 1 0.00 0.32 0.25 0.00 -0.32 -0.25 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.33 0.01 0.24 0.33 0.01 0.24 -0.39 -0.02 -0.31 17 1 0.00 0.32 -0.25 0.00 0.32 -0.25 0.01 0.00 0.00 18 1 -0.33 0.01 0.24 -0.33 0.01 0.24 -0.39 0.02 0.31 43 44 45 A2 B2 A1 Frequencies -- 3073.6005 3098.0634 3098.3670 Red. masses -- 1.0992 1.1031 1.1028 Frc consts -- 6.1184 6.2379 6.2377 IR Inten -- 0.0000 10.4211 32.5747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 -0.03 0.06 0.00 0.03 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.08 0.05 0.00 0.09 -0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 10 1 0.00 0.00 0.00 0.00 -0.08 -0.05 0.00 -0.09 -0.05 11 6 0.06 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.03 -0.05 12 1 -0.39 0.02 -0.31 0.24 -0.02 0.16 0.23 -0.02 0.16 13 1 -0.39 -0.02 0.31 -0.24 -0.02 0.16 -0.23 -0.02 0.16 14 1 0.01 0.00 0.00 0.00 0.45 0.35 0.00 0.45 0.35 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 0.02 0.31 -0.24 -0.02 -0.16 0.23 0.02 0.16 17 1 -0.01 0.00 0.00 0.00 0.45 -0.35 0.00 -0.45 0.35 18 1 0.39 -0.02 -0.31 0.24 -0.02 -0.16 -0.23 0.02 0.16 46 47 48 A1 B2 A1 Frequencies -- 3114.9469 3116.3157 3181.7012 Red. masses -- 1.0860 1.0897 1.0930 Frc consts -- 6.2085 6.2352 6.5189 IR Inten -- 20.5528 88.1713 39.2161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 -0.02 -0.01 6 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 7 6 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 0.02 -0.01 8 1 0.00 0.59 -0.34 0.00 0.61 -0.35 0.00 -0.14 0.07 9 1 0.00 0.00 0.23 0.00 -0.01 0.00 0.00 0.00 0.97 10 1 0.00 -0.59 -0.34 0.00 0.61 0.35 0.00 0.14 0.07 11 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.02 0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 13 1 0.02 0.00 -0.02 -0.02 0.00 0.02 0.00 0.00 0.00 14 1 0.00 -0.08 -0.06 0.00 0.07 0.05 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 17 1 0.00 0.08 -0.06 0.00 0.07 -0.05 0.00 0.00 0.00 18 1 0.02 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 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 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 121.06534 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 770.448381007.161841755.73544 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11242 0.08600 0.04933 Rotational constants (GHZ): 2.34246 1.79191 1.02791 Zero-point vibrational energy 385762.9 (Joules/Mol) 92.19954 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 177.38 245.63 250.48 350.57 379.31 (Kelvin) 393.57 452.49 687.32 711.24 719.95 826.61 834.27 995.88 1027.82 1139.57 1245.00 1281.38 1314.81 1345.38 1438.73 1494.99 1513.79 1515.38 1594.54 1678.07 1803.59 1809.99 1925.58 1992.99 2003.18 2010.97 2108.73 2110.25 2137.02 2145.17 2214.09 2238.13 2290.83 2384.79 4349.53 4351.54 4421.94 4422.22 4457.42 4457.85 4481.71 4483.68 4577.75 Zero-point correction= 0.146929 (Hartree/Particle) Thermal correction to Energy= 0.155309 Thermal correction to Enthalpy= 0.156253 Thermal correction to Gibbs Free Energy= 0.114978 Sum of electronic and zero-point Energies= -385.338923 Sum of electronic and thermal Energies= -385.330544 Sum of electronic and thermal Enthalpies= -385.329599 Sum of electronic and thermal Free Energies= -385.370875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.458 32.015 86.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.288 Rotational 0.889 2.981 27.323 Vibrational 95.680 26.053 19.260 Vibration 1 0.610 1.930 3.048 Vibration 2 0.626 1.879 2.428 Vibration 3 0.627 1.874 2.391 Vibration 4 0.659 1.773 1.776 Vibration 5 0.670 1.740 1.638 Vibration 6 0.676 1.722 1.574 Vibration 7 0.702 1.646 1.339 Vibration 8 0.834 1.300 0.716 Vibration 9 0.850 1.263 0.672 Vibration 10 0.856 1.249 0.657 Vibration 11 0.931 1.086 0.496 Vibration 12 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.130012D-52 -52.886016 -121.774551 Total V=0 0.497319D+15 14.696635 33.840253 Vib (Bot) 0.118859D-65 -65.924968 -151.797849 Vib (Bot) 1 0.165630D+01 0.219138 0.504584 Vib (Bot) 2 0.118017D+01 0.071943 0.165656 Vib (Bot) 3 0.115601D+01 0.062962 0.144974 Vib (Bot) 4 0.803385D+00 -0.095076 -0.218921 Vib (Bot) 5 0.735421D+00 -0.133464 -0.307313 Vib (Bot) 6 0.705216D+00 -0.151678 -0.349251 Vib (Bot) 7 0.599680D+00 -0.222081 -0.511359 Vib (Bot) 8 0.350788D+00 -0.454955 -1.047573 Vib (Bot) 9 0.334142D+00 -0.476069 -1.096190 Vib (Bot) 10 0.328337D+00 -0.483680 -1.113714 Vib (Bot) 11 0.266688D+00 -0.573997 -1.321678 Vib (Bot) 12 0.262840D+00 -0.580309 -1.336211 Vib (V=0) 0.454656D+02 1.657683 3.816956 Vib (V=0) 1 0.223012D+01 0.348328 0.802056 Vib (V=0) 2 0.178171D+01 0.250838 0.577576 Vib (V=0) 3 0.175951D+01 0.245391 0.565034 Vib (V=0) 4 0.144627D+01 0.160249 0.368988 Vib (V=0) 5 0.138929D+01 0.142794 0.328796 Vib (V=0) 6 0.136448D+01 0.134968 0.310775 Vib (V=0) 7 0.128078D+01 0.107474 0.247469 Vib (V=0) 8 0.111078D+01 0.045628 0.105063 Vib (V=0) 9 0.110137D+01 0.041935 0.096558 Vib (V=0) 10 0.109817D+01 0.040669 0.093644 Vib (V=0) 11 0.106668D+01 0.028033 0.064548 Vib (V=0) 12 0.106488D+01 0.027299 0.062858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523582D+08 7.718985 17.773620 Rotational 0.208914D+06 5.319967 12.249678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086681 0.000000000 0.000088044 2 6 0.000020677 0.000000000 -0.000091361 3 6 0.000049679 0.000000000 -0.000028723 4 6 0.000089494 0.000000000 0.000027664 5 6 -0.000001900 0.000000000 -0.000003311 6 6 -0.000013957 0.000000000 0.000008069 7 6 0.000001922 0.000000000 0.000003299 8 1 -0.000001480 0.000000000 0.000011202 9 1 0.000001812 0.000000000 -0.000001047 10 1 -0.000010447 0.000000000 -0.000004307 11 6 -0.000119551 0.000000000 0.000031193 12 1 0.000017638 -0.000019370 0.000011526 13 1 0.000017638 0.000019370 0.000011526 14 1 0.000035103 0.000000000 -0.000072450 15 8 -0.000077870 0.000000000 0.000045022 16 1 -0.000001189 -0.000019370 -0.000021037 17 1 0.000080302 0.000000000 0.000005727 18 1 -0.000001189 0.000019370 -0.000021037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119551 RMS 0.000037577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089949 RMS 0.000020364 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 --- 0.00200 0.00214 0.01214 0.01333 0.01507 Eigenvalues --- 0.01553 0.01818 0.02156 0.02637 0.03015 Eigenvalues --- 0.04630 0.05632 0.05652 0.05661 0.05663 Eigenvalues --- 0.10760 0.11703 0.11733 0.12089 0.12095 Eigenvalues --- 0.14123 0.14153 0.14486 0.14582 0.17551 Eigenvalues --- 0.18675 0.18879 0.19126 0.20921 0.21945 Eigenvalues --- 0.31651 0.31955 0.32772 0.32927 0.32929 Eigenvalues --- 0.33420 0.33781 0.34347 0.34367 0.34589 Eigenvalues --- 0.34891 0.35321 0.35938 0.40675 0.44551 Eigenvalues --- 0.45325 0.51183 0.64436 Angle between quadratic step and forces= 32.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009767 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.07D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83635 -0.00005 0.00000 -0.00023 -0.00023 2.83612 R2 2.06801 0.00002 0.00000 0.00008 0.00008 2.06809 R3 2.06659 -0.00008 0.00000 -0.00021 -0.00021 2.06638 R4 2.06801 0.00002 0.00000 0.00008 0.00008 2.06809 R5 2.72102 0.00001 0.00000 0.00006 0.00006 2.72108 R6 2.61485 0.00001 0.00000 0.00003 0.00003 2.61488 R7 2.72102 0.00001 0.00000 0.00006 0.00006 2.72108 R8 2.39600 -0.00009 0.00000 -0.00015 -0.00015 2.39584 R9 2.61485 0.00001 0.00000 0.00003 0.00003 2.61488 R10 2.83635 -0.00005 0.00000 -0.00023 -0.00023 2.83612 R11 2.63829 0.00000 0.00000 0.00000 0.00000 2.63829 R12 2.05747 0.00000 0.00000 -0.00001 -0.00001 2.05746 R13 2.63829 0.00000 0.00000 0.00000 0.00000 2.63829 R14 2.04695 0.00000 0.00000 -0.00001 -0.00001 2.04694 R15 2.05747 0.00000 0.00000 -0.00001 -0.00001 2.05746 R16 2.06801 0.00002 0.00000 0.00008 0.00008 2.06809 R17 2.06801 0.00002 0.00000 0.00008 0.00008 2.06809 R18 2.06659 -0.00008 0.00000 -0.00021 -0.00021 2.06638 A1 1.93220 0.00001 0.00000 0.00015 0.00015 1.93234 A2 1.94335 0.00003 0.00000 0.00020 0.00020 1.94355 A3 1.93220 0.00001 0.00000 0.00015 0.00015 1.93234 A4 1.90513 -0.00002 0.00000 -0.00023 -0.00023 1.90489 A5 1.84294 -0.00001 0.00000 -0.00005 -0.00005 1.84289 A6 1.90513 -0.00002 0.00000 -0.00023 -0.00023 1.90489 A7 2.03611 0.00002 0.00000 0.00008 0.00008 2.03619 A8 2.13468 0.00000 0.00000 0.00001 0.00001 2.13469 A9 2.11239 -0.00002 0.00000 -0.00009 -0.00009 2.11230 A10 2.02337 0.00002 0.00000 0.00009 0.00009 2.02346 A11 2.12991 -0.00001 0.00000 -0.00005 -0.00005 2.12986 A12 2.12991 -0.00001 0.00000 -0.00005 -0.00005 2.12986 A13 2.11239 -0.00002 0.00000 -0.00009 -0.00009 2.11230 A14 2.03611 0.00002 0.00000 0.00008 0.00008 2.03619 A15 2.13468 0.00000 0.00000 0.00001 0.00001 2.13469 A16 2.12979 0.00001 0.00000 0.00005 0.00005 2.12983 A17 2.07060 0.00001 0.00000 0.00006 0.00006 2.07066 A18 2.08280 -0.00001 0.00000 -0.00011 -0.00011 2.08269 A19 2.05865 0.00000 0.00000 0.00000 0.00000 2.05864 A20 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A21 2.11227 0.00000 0.00000 0.00000 0.00000 2.11227 A22 2.12979 0.00001 0.00000 0.00005 0.00005 2.12983 A23 2.07060 0.00001 0.00000 0.00006 0.00006 2.07066 A24 2.08280 -0.00001 0.00000 -0.00011 -0.00011 2.08269 A25 1.93220 0.00001 0.00000 0.00015 0.00015 1.93234 A26 1.93220 0.00001 0.00000 0.00015 0.00015 1.93234 A27 1.94335 0.00003 0.00000 0.00020 0.00020 1.94355 A28 1.84294 -0.00001 0.00000 -0.00005 -0.00005 1.84289 A29 1.90513 -0.00002 0.00000 -0.00023 -0.00023 1.90489 A30 1.90513 -0.00002 0.00000 -0.00023 -0.00023 1.90489 D1 1.01883 0.00000 0.00000 0.00006 0.00006 1.01889 D2 -2.12276 0.00000 0.00000 0.00006 0.00006 -2.12270 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01883 0.00000 0.00000 -0.00006 -0.00006 -1.01889 D6 2.12276 0.00000 0.00000 -0.00006 -0.00006 2.12270 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.01883 0.00000 0.00000 -0.00006 -0.00006 -1.01889 D24 1.01883 0.00000 0.00000 0.00006 0.00006 1.01889 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 2.12276 0.00000 0.00000 -0.00006 -0.00006 2.12270 D27 -2.12276 0.00000 0.00000 0.00006 0.00006 -2.12270 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-6.843022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = -0.0001 ! ! R2 R(1,16) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0936 -DE/DX = -0.0001 ! ! R4 R(1,18) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4399 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4399 -DE/DX = 0.0 ! ! R8 R(3,15) 1.2679 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3837 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5009 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3961 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0832 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0943 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0936 -DE/DX = -0.0001 ! ! A1 A(2,1,16) 110.7067 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.3459 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7067 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.1557 -DE/DX = 0.0 ! ! A5 A(16,1,18) 105.5929 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.1557 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6605 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.3084 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.0311 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9306 -DE/DX = 0.0 ! ! A11 A(2,3,15) 122.0347 -DE/DX = 0.0 ! ! A12 A(4,3,15) 122.0347 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0311 -DE/DX = 0.0 ! ! A14 A(3,4,11) 116.6605 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.3084 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.0277 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.6364 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.3358 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.9517 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.0242 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.0242 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.0277 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6364 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3358 -DE/DX = 0.0 ! ! A25 A(4,11,12) 110.7067 -DE/DX = 0.0 ! ! A26 A(4,11,13) 110.7067 -DE/DX = 0.0 ! ! A27 A(4,11,14) 111.3459 -DE/DX = 0.0 ! ! A28 A(12,11,13) 105.5929 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.1557 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.1557 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 58.3749 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -121.6251 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -58.3749 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) 121.6251 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(15,3,4,11) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(3,4,11,12) -58.3749 -DE/DX = 0.0 ! ! D24 D(3,4,11,13) 58.3749 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 180.0 -DE/DX = 0.0 ! ! D26 D(5,4,11,12) 121.6251 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) -121.6251 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 157 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue May 30 15:26:42 2017.