Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200462/Gau-19073.inp" -scrdir="/scratch/webmo-13362/200462/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19074. 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 14-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=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; --------------- Anisole (90 °) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 C 5 B5 2 A4 4 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 7 D5 0 H 1 B8 2 A7 8 D6 0 H 8 B9 1 A8 7 D7 0 H 7 B10 6 A9 8 D8 0 H 6 B11 5 A10 7 D9 0 H 5 B12 2 A11 6 D10 0 H 4 B13 3 A12 13 D11 0 H 4 B14 3 A13 14 D12 0 H 4 B15 3 A14 14 D13 0 Variables: B1 1.39105 B2 1.38094 B3 1.42704 B4 1.39105 B5 1.39462 B6 1.39084 B7 1.39462 B8 1.08341 B9 1.08747 B10 1.08322 B11 1.08747 B12 1.08341 B13 1.08899 B14 1.09494 B15 1.09494 A1 119.86315 A2 114.59421 A3 120.26999 A4 119.54454 A5 120.1491 A6 119.54454 A7 119.16721 A8 119.07268 A9 120.11664 A10 119.07268 A11 119.16721 A12 106.54965 A13 111.10642 A14 111.10642 D1 -90.34959 D2 179.29794 D3 -136.97111 D4 -55.15415 D5 -3.34185 D6 -175.78695 D7 169.42364 D8 176.20539 D9 -169.42364 D10 175.78695 D11 -122.54387 D12 119.12567 D13 -119.12567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.391 estimate D2E/DX2 ! ! R2 R(1,8) 1.3946 estimate D2E/DX2 ! ! R3 R(1,9) 1.0834 estimate D2E/DX2 ! ! R4 R(2,3) 1.3809 estimate D2E/DX2 ! ! R5 R(2,5) 1.391 estimate D2E/DX2 ! ! R6 R(3,4) 1.427 estimate D2E/DX2 ! ! R7 R(4,14) 1.089 estimate D2E/DX2 ! ! R8 R(4,15) 1.0949 estimate D2E/DX2 ! ! R9 R(4,16) 1.0949 estimate D2E/DX2 ! ! R10 R(5,6) 1.3946 estimate D2E/DX2 ! ! R11 R(5,13) 1.0834 estimate D2E/DX2 ! ! R12 R(6,7) 1.3908 estimate D2E/DX2 ! ! R13 R(6,12) 1.0875 estimate D2E/DX2 ! ! R14 R(7,8) 1.3908 estimate D2E/DX2 ! ! R15 R(7,11) 1.0832 estimate D2E/DX2 ! ! R16 R(8,10) 1.0875 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.5445 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.1672 estimate D2E/DX2 ! ! A3 A(8,1,9) 121.1507 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8631 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.27 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.8631 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.5942 estimate D2E/DX2 ! ! A8 A(3,4,14) 106.5496 estimate D2E/DX2 ! ! A9 A(3,4,15) 111.1064 estimate D2E/DX2 ! ! A10 A(3,4,16) 111.1064 estimate D2E/DX2 ! ! A11 A(14,4,15) 109.4321 estimate D2E/DX2 ! ! A12 A(14,4,16) 109.4321 estimate D2E/DX2 ! ! A13 A(15,4,16) 109.1649 estimate D2E/DX2 ! ! A14 A(2,5,6) 119.5445 estimate D2E/DX2 ! ! A15 A(2,5,13) 119.1672 estimate D2E/DX2 ! ! A16 A(6,5,13) 121.1507 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.1491 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.0727 estimate D2E/DX2 ! ! A19 A(7,6,12) 119.9257 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.6575 estimate D2E/DX2 ! ! A21 A(6,7,11) 120.1166 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.1166 estimate D2E/DX2 ! ! A23 A(1,8,7) 120.1491 estimate D2E/DX2 ! ! A24 A(1,8,10) 119.0727 estimate D2E/DX2 ! ! A25 A(7,8,10) 119.9257 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 174.1836 estimate D2E/DX2 ! ! D2 D(8,1,2,5) -6.5184 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -1.6033 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 177.6946 estimate D2E/DX2 ! ! D5 D(2,1,8,7) 6.7195 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 176.1431 estimate D2E/DX2 ! ! D7 D(9,1,8,7) -177.5793 estimate D2E/DX2 ! ! D8 D(9,1,8,10) -8.1557 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -90.3496 estimate D2E/DX2 ! ! D10 D(5,2,3,4) 90.3496 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 6.5184 estimate D2E/DX2 ! ! D12 D(1,2,5,13) -177.6946 estimate D2E/DX2 ! ! D13 D(3,2,5,6) -174.1836 estimate D2E/DX2 ! ! D14 D(3,2,5,13) 1.6033 estimate D2E/DX2 ! ! D15 D(2,3,4,14) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,15) -60.8743 estimate D2E/DX2 ! ! D17 D(2,3,4,16) 60.8743 estimate D2E/DX2 ! ! D18 D(2,5,6,7) -6.7195 estimate D2E/DX2 ! ! D19 D(2,5,6,12) -176.1431 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 177.5793 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 8.1557 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 6.9345 estimate D2E/DX2 ! ! D23 D(5,6,7,11) -176.8601 estimate D2E/DX2 ! ! D24 D(12,6,7,8) 176.2676 estimate D2E/DX2 ! ! D25 D(12,6,7,11) -7.527 estimate D2E/DX2 ! ! D26 D(6,7,8,1) -6.9345 estimate D2E/DX2 ! ! D27 D(6,7,8,10) -176.2676 estimate D2E/DX2 ! ! D28 D(11,7,8,1) 176.8601 estimate D2E/DX2 ! ! D29 D(11,7,8,10) 7.527 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.391045 3 8 0 1.197576 0.000000 2.078658 4 6 0 1.708691 -1.297556 2.381254 5 6 0 -1.201300 0.014721 2.092237 6 6 0 -2.404460 -0.108282 1.397793 7 6 0 -2.411835 -0.104229 0.006976 8 6 0 -1.207039 -0.122955 -0.687689 9 1 0 0.945668 0.026470 -0.528013 10 1 0 -1.205664 -0.058552 -1.773247 11 1 0 -3.350568 -0.148608 -0.531704 12 1 0 -3.340858 -0.032388 1.945502 13 1 0 -1.180369 0.052522 3.174789 14 1 0 2.644248 -1.145162 2.917350 15 1 0 1.012927 -1.857542 3.014675 16 1 0 1.901539 -1.868431 1.467030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391045 0.000000 3 O 2.398959 1.380941 0.000000 4 C 3.205253 2.363005 1.427044 0.000000 5 C 2.412632 1.391045 2.398959 3.205253 0.000000 6 C 2.783339 2.406906 3.667419 4.393129 1.394624 7 C 2.414096 2.782707 4.163001 4.903056 2.414096 8 C 1.394624 2.406906 3.667419 4.393129 2.783339 9 H 1.083414 2.139573 2.618948 3.286195 3.387523 10 H 2.145101 3.386710 4.540502 5.223837 3.866181 11 H 3.395747 3.865923 5.246112 5.949917 3.395747 12 H 3.866181 3.386710 4.540502 5.223837 2.145101 13 H 3.387523 2.139573 2.618948 3.286195 1.083414 14 H 4.100534 3.260836 2.026737 1.088985 4.100534 15 H 3.683035 2.666956 2.088225 1.094940 3.042870 16 H 3.042870 2.666956 2.088225 1.094940 3.683035 6 7 8 9 10 6 C 0.000000 7 C 1.390843 0.000000 8 C 2.404843 1.390843 0.000000 9 H 3.866554 3.402369 2.163786 0.000000 10 H 3.390440 2.150844 1.087468 2.487180 0.000000 11 H 2.149351 1.083220 2.149351 4.299803 2.479950 12 H 1.087468 2.150844 3.390440 4.949347 4.288221 13 H 2.163786 3.402369 3.866554 4.269830 4.949347 14 H 5.373418 5.926027 5.373418 4.016020 6.164758 15 H 4.165663 4.883580 4.652369 4.013061 5.575187 16 H 4.652369 4.883580 4.165663 2.912822 4.840430 11 12 13 14 15 11 H 0.000000 12 H 2.479950 0.000000 13 H 4.299803 2.487180 0.000000 14 H 6.987626 6.164758 4.016020 0.000000 15 H 5.876849 4.840430 2.912822 1.782740 0.000000 16 H 5.876849 5.575187 4.013061 1.782740 1.784644 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275930 -0.151125 1.206316 2 6 0 0.207520 0.538171 0.000000 3 8 0 0.085745 1.913732 0.000000 4 6 0 -1.259154 2.390914 0.000000 5 6 0 0.275930 -0.151125 -1.206316 6 6 0 0.275930 -1.545744 -1.202421 7 6 0 0.348909 -2.240942 0.000000 8 6 0 0.275930 -1.545744 1.202421 9 1 0 0.258807 0.406724 2.134915 10 1 0 0.393367 -2.076797 2.144110 11 1 0 0.400143 -3.322950 0.000000 12 1 0 0.393367 -2.076797 -2.144110 13 1 0 0.258807 0.406724 -2.134915 14 1 0 -1.202436 3.478422 0.000000 15 1 0 -1.796997 2.054195 -0.892322 16 1 0 -1.796997 2.054195 0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7494987 1.5650471 1.2766131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0078038736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 3.38D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.869664812 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13998 -10.22981 -10.22090 -10.18023 -10.18021 Alpha occ. eigenvalues -- -10.17629 -10.17628 -10.17579 -1.05522 -0.86032 Alpha occ. eigenvalues -- -0.75663 -0.75542 -0.69292 -0.61920 -0.59675 Alpha occ. eigenvalues -- -0.53462 -0.49200 -0.48147 -0.46415 -0.44774 Alpha occ. eigenvalues -- -0.43743 -0.42796 -0.38272 -0.37196 -0.36038 Alpha occ. eigenvalues -- -0.34500 -0.27988 -0.26241 -0.24984 Alpha virt. eigenvalues -- -0.02120 -0.01521 0.00299 0.01613 0.02204 Alpha virt. eigenvalues -- 0.03346 0.04257 0.04512 0.04854 0.05992 Alpha virt. eigenvalues -- 0.07041 0.07328 0.08844 0.09048 0.10828 Alpha virt. eigenvalues -- 0.11944 0.12458 0.12478 0.12652 0.14427 Alpha virt. eigenvalues -- 0.14565 0.15424 0.15950 0.16000 0.16401 Alpha virt. eigenvalues -- 0.17642 0.17883 0.19567 0.19912 0.20053 Alpha virt. eigenvalues -- 0.20136 0.20694 0.21760 0.22067 0.22775 Alpha virt. eigenvalues -- 0.23269 0.23830 0.24325 0.25029 0.26095 Alpha virt. eigenvalues -- 0.27847 0.29899 0.31633 0.32857 0.33927 Alpha virt. eigenvalues -- 0.34212 0.35464 0.36315 0.38071 0.41589 Alpha virt. eigenvalues -- 0.44220 0.45355 0.47789 0.48135 0.49303 Alpha virt. eigenvalues -- 0.50969 0.51984 0.52228 0.52767 0.54637 Alpha virt. eigenvalues -- 0.55038 0.55654 0.56922 0.58769 0.59124 Alpha virt. eigenvalues -- 0.60525 0.61991 0.63399 0.63906 0.64472 Alpha virt. eigenvalues -- 0.64483 0.65116 0.67427 0.69812 0.69949 Alpha virt. eigenvalues -- 0.71351 0.74065 0.74107 0.75072 0.76386 Alpha virt. eigenvalues -- 0.77152 0.77171 0.79567 0.80874 0.83024 Alpha virt. eigenvalues -- 0.83554 0.83697 0.86157 0.86981 0.87198 Alpha virt. eigenvalues -- 0.89274 0.90722 0.99691 1.00294 1.01259 Alpha virt. eigenvalues -- 1.07799 1.10420 1.11096 1.11455 1.14109 Alpha virt. eigenvalues -- 1.15029 1.15322 1.22330 1.23610 1.24829 Alpha virt. eigenvalues -- 1.26119 1.27804 1.29198 1.31821 1.32060 Alpha virt. eigenvalues -- 1.33668 1.33870 1.35574 1.35753 1.38003 Alpha virt. eigenvalues -- 1.44304 1.44416 1.49970 1.50938 1.53273 Alpha virt. eigenvalues -- 1.54219 1.55785 1.56408 1.63531 1.65709 Alpha virt. eigenvalues -- 1.66843 1.70072 1.75094 1.78237 1.78710 Alpha virt. eigenvalues -- 1.86032 1.90070 1.90414 1.96332 1.99480 Alpha virt. eigenvalues -- 2.02280 2.03530 2.16339 2.18084 2.21943 Alpha virt. eigenvalues -- 2.22467 2.24871 2.30047 2.31994 2.33720 Alpha virt. eigenvalues -- 2.33845 2.36711 2.40530 2.49621 2.60215 Alpha virt. eigenvalues -- 2.62321 2.62761 2.63786 2.64668 2.68316 Alpha virt. eigenvalues -- 2.68853 2.73962 2.74412 2.75813 2.76129 Alpha virt. eigenvalues -- 2.83554 2.84278 2.86743 2.89334 2.90819 Alpha virt. eigenvalues -- 2.94981 2.97121 3.02153 3.07910 3.09355 Alpha virt. eigenvalues -- 3.11549 3.12651 3.15062 3.19733 3.22360 Alpha virt. eigenvalues -- 3.24476 3.26256 3.28481 3.30032 3.31131 Alpha virt. eigenvalues -- 3.32806 3.34849 3.39248 3.39280 3.40891 Alpha virt. eigenvalues -- 3.42766 3.44169 3.46445 3.47275 3.54331 Alpha virt. eigenvalues -- 3.55263 3.57172 3.59444 3.60026 3.62531 Alpha virt. eigenvalues -- 3.63319 3.64667 3.71000 3.73633 3.76068 Alpha virt. eigenvalues -- 3.76340 3.80605 3.81313 3.86993 3.87120 Alpha virt. eigenvalues -- 3.88025 3.92480 3.92666 3.96618 4.00863 Alpha virt. eigenvalues -- 4.15080 4.18142 4.23598 4.44556 4.51737 Alpha virt. eigenvalues -- 4.61904 4.79538 4.82325 5.17278 5.35209 Alpha virt. eigenvalues -- 5.40848 5.82662 7.01851 7.03647 7.19567 Alpha virt. eigenvalues -- 7.30013 7.51568 23.62350 23.95603 23.99139 Alpha virt. eigenvalues -- 24.03073 24.08410 24.10380 24.13393 50.00921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.138884 -0.803965 -0.283505 0.051977 -1.228064 -0.752025 2 C -0.803965 7.021486 0.656455 -0.136882 -0.803965 0.554330 3 O -0.283505 0.656455 8.317659 0.187873 -0.283505 -0.015777 4 C 0.051977 -0.136882 0.187873 4.797452 0.051977 -0.035139 5 C -1.228064 -0.803965 -0.283505 0.051977 8.138884 -0.224752 6 C -0.752025 0.554330 -0.015777 -0.035139 -0.224752 5.807001 7 C 0.678265 -0.922893 -0.020503 0.032752 0.678265 -0.192447 8 C -0.224752 0.554330 -0.015777 -0.035139 -0.752025 0.610038 9 H 0.460007 -0.078105 0.002585 -0.001191 0.045674 -0.016096 10 H -0.062802 0.018096 -0.000801 0.000144 -0.019483 0.035176 11 H 0.027397 -0.006151 0.000207 0.000014 0.027397 -0.075096 12 H -0.019483 0.018096 -0.000801 0.000144 -0.062802 0.431099 13 H 0.045674 -0.078105 0.002585 -0.001191 0.460007 -0.097586 14 H 0.000671 0.010867 -0.049624 0.409033 0.000671 -0.001071 15 H -0.047016 -0.017663 -0.044551 0.414928 0.059528 0.005143 16 H 0.059528 -0.017663 -0.044551 0.414928 -0.047016 0.002816 7 8 9 10 11 12 1 C 0.678265 -0.224752 0.460007 -0.062802 0.027397 -0.019483 2 C -0.922893 0.554330 -0.078105 0.018096 -0.006151 0.018096 3 O -0.020503 -0.015777 0.002585 -0.000801 0.000207 -0.000801 4 C 0.032752 -0.035139 -0.001191 0.000144 0.000014 0.000144 5 C 0.678265 -0.752025 0.045674 -0.019483 0.027397 -0.062802 6 C -0.192447 0.610038 -0.016096 0.035176 -0.075096 0.431099 7 C 5.707165 -0.192447 0.026502 -0.068749 0.436696 -0.068749 8 C -0.192447 5.807001 -0.097586 0.431099 -0.075096 0.035176 9 H 0.026502 -0.097586 0.573587 -0.006478 -0.000386 0.000117 10 H -0.068749 0.431099 -0.006478 0.594832 -0.006151 -0.000465 11 H 0.436696 -0.075096 -0.000386 -0.006151 0.594191 -0.006151 12 H -0.068749 0.035176 0.000117 -0.000465 -0.006151 0.594832 13 H 0.026502 -0.016096 -0.000377 0.000117 -0.000386 -0.006478 14 H 0.000284 -0.001071 -0.000282 -0.000002 0.000000 -0.000002 15 H -0.000169 0.002816 0.000394 -0.000014 -0.000001 0.000092 16 H -0.000169 0.005143 -0.000628 0.000092 -0.000001 -0.000014 13 14 15 16 1 C 0.045674 0.000671 -0.047016 0.059528 2 C -0.078105 0.010867 -0.017663 -0.017663 3 O 0.002585 -0.049624 -0.044551 -0.044551 4 C -0.001191 0.409033 0.414928 0.414928 5 C 0.460007 0.000671 0.059528 -0.047016 6 C -0.097586 -0.001071 0.005143 0.002816 7 C 0.026502 0.000284 -0.000169 -0.000169 8 C -0.016096 -0.001071 0.002816 0.005143 9 H -0.000377 -0.000282 0.000394 -0.000628 10 H 0.000117 -0.000002 -0.000014 0.000092 11 H -0.000386 0.000000 -0.000001 -0.000001 12 H -0.006478 -0.000002 0.000092 -0.000014 13 H 0.573587 -0.000282 -0.000628 0.000394 14 H -0.000282 0.566100 -0.030561 -0.030561 15 H -0.000628 -0.030561 0.586123 -0.046608 16 H 0.000394 -0.030561 -0.046608 0.586123 Mulliken charges: 1 1 C -0.040792 2 C 0.031735 3 O -0.407966 4 C -0.151679 5 C -0.040792 6 C -0.035614 7 C -0.120305 8 C -0.035614 9 H 0.092262 10 H 0.085389 11 H 0.083518 12 H 0.085389 13 H 0.092262 14 H 0.125830 15 H 0.118188 16 H 0.118188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051470 2 C 0.031735 3 O -0.407966 4 C 0.210527 5 C 0.051470 6 C 0.049775 7 C -0.036787 8 C 0.049775 Electronic spatial extent (au): = 962.2528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1920 Y= -0.3880 Z= 0.0000 Tot= 1.2535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1742 YY= -44.9259 ZZ= -43.7007 XY= -4.3030 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9073 YY= 1.3410 ZZ= 2.5663 XY= -4.3030 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0206 YYY= 4.6157 ZZZ= 0.0000 XYY= -7.0968 XXY= 10.0354 XXZ= 0.0000 XZZ= 1.2803 YZZ= 0.2539 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8346 YYYY= -777.7528 ZZZZ= -292.4728 XXXY= 101.8380 XXXZ= 0.0000 YYYX= 69.5290 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -169.9563 XXZZ= -84.6421 YYZZ= -185.0997 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.9360 N-N= 3.460078038736D+02 E-N=-1.499590428876D+03 KE= 3.454139628998D+02 Symmetry A' KE= 2.579815734281D+02 Symmetry A" KE= 8.743238947168D+01 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001443699 -0.010393785 -0.001380785 2 6 0.000965278 -0.001619224 0.000565626 3 8 0.000705097 0.005233236 0.000368026 4 6 -0.000514347 -0.000007471 -0.000295270 5 6 -0.001983433 -0.010387172 -0.000440761 6 6 -0.000700604 0.018668826 0.003396026 7 6 -0.000494887 -0.012389708 -0.000196978 8 6 0.002693015 0.018627241 -0.002514452 9 1 -0.000061571 0.000237850 -0.000095235 10 1 -0.000220874 -0.004365720 0.002002860 11 1 -0.000083428 0.000269478 -0.000049798 12 1 0.001591779 -0.004387932 -0.001154138 13 1 -0.000111841 0.000238466 -0.000007684 14 1 -0.000090765 0.000281154 -0.000054092 15 1 -0.000069191 -0.000003301 -0.000168628 16 1 -0.000180530 -0.000001937 0.000025283 ------------------------------------------------------------------- Cartesian Forces: Max 0.018668826 RMS 0.004953516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003949087 RMS 0.001567885 Search for a saddle point. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01334 0.01944 0.02160 0.02182 0.02187 Eigenvalues --- 0.02198 0.02208 0.02214 0.02217 0.02246 Eigenvalues --- 0.02250 0.10079 0.10566 0.15711 0.15762 Eigenvalues --- 0.15957 0.15966 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.21843 0.21955 0.23383 0.24998 Eigenvalues --- 0.25000 0.34248 0.34248 0.34930 0.35107 Eigenvalues --- 0.35107 0.35585 0.35585 0.35608 0.41417 Eigenvalues --- 0.42320 0.42865 0.46523 0.46921 0.47155 Eigenvalues --- 0.47155 0.48931 Eigenvectors required to have negative eigenvalues: D16 D15 D17 D9 D1 1 -0.57735 -0.57735 -0.57735 0.00000 0.00000 D13 D14 D3 D10 D7 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.334042963D-02 Lambda=-5.21007411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04193477 RMS(Int)= 0.00186224 Iteration 2 RMS(Cart)= 0.00197155 RMS(Int)= 0.00113634 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00113634 ClnCor: largest displacement from symmetrization is 1.06D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00106 0.00000 0.00239 0.00235 2.63105 R2 2.63546 -0.00230 0.00000 -0.00488 -0.00488 2.63058 R3 2.04736 0.00000 0.00000 0.00000 0.00000 2.04735 R4 2.60960 -0.00019 0.00000 -0.00038 -0.00038 2.60922 R5 2.62869 0.00106 0.00000 0.00239 0.00235 2.63105 R6 2.69672 -0.00066 0.00000 -0.00157 -0.00157 2.69515 R7 2.05788 -0.00006 0.00000 -0.00018 -0.00018 2.05770 R8 2.06914 -0.00005 0.00000 -0.00015 -0.00015 2.06899 R9 2.06914 -0.00005 0.00000 -0.00015 -0.00015 2.06899 R10 2.63546 -0.00230 0.00000 -0.00488 -0.00488 2.63058 R11 2.04736 0.00000 0.00000 0.00000 0.00000 2.04735 R12 2.62831 0.00115 0.00000 0.00225 0.00230 2.63061 R13 2.05502 -0.00226 0.00000 -0.00634 -0.00634 2.04868 R14 2.62831 0.00115 0.00000 0.00225 0.00230 2.63061 R15 2.04699 0.00009 0.00000 0.00024 0.00024 2.04723 R16 2.05502 -0.00226 0.00000 -0.00634 -0.00634 2.04868 A1 2.08645 0.00022 0.00000 0.00353 0.00240 2.08884 A2 2.07986 -0.00003 0.00000 0.00071 0.00009 2.07995 A3 2.11448 -0.00006 0.00000 0.00053 -0.00009 2.11439 A4 2.09201 0.00000 0.00000 -0.00100 -0.00114 2.09087 A5 2.09911 -0.00002 0.00000 0.00149 0.00077 2.09988 A6 2.09201 0.00000 0.00000 -0.00100 -0.00114 2.09087 A7 2.00005 -0.00181 0.00000 -0.00707 -0.00707 1.99297 A8 1.85964 -0.00036 0.00000 -0.00205 -0.00205 1.85759 A9 1.93917 -0.00002 0.00000 -0.00018 -0.00018 1.93899 A10 1.93917 -0.00002 0.00000 -0.00018 -0.00018 1.93899 A11 1.90995 0.00024 0.00000 0.00161 0.00161 1.91156 A12 1.90995 0.00024 0.00000 0.00161 0.00161 1.91156 A13 1.90529 -0.00008 0.00000 -0.00073 -0.00073 1.90456 A14 2.08645 0.00022 0.00000 0.00353 0.00240 2.08884 A15 2.07986 -0.00003 0.00000 0.00071 0.00009 2.07995 A16 2.11448 -0.00006 0.00000 0.00053 -0.00009 2.11439 A17 2.09700 -0.00001 0.00000 0.00608 0.00209 2.09908 A18 2.07821 0.00086 0.00000 0.01289 0.00928 2.08749 A19 2.09310 -0.00013 0.00000 0.00686 0.00324 2.09634 A20 2.08842 0.00025 0.00000 0.00246 0.00161 2.09003 A21 2.09643 -0.00007 0.00000 0.00068 0.00015 2.09658 A22 2.09643 -0.00007 0.00000 0.00068 0.00015 2.09658 A23 2.09700 -0.00001 0.00000 0.00608 0.00209 2.09908 A24 2.07821 0.00086 0.00000 0.01289 0.00928 2.08749 A25 2.09310 -0.00013 0.00000 0.00686 0.00324 2.09634 D1 3.04008 0.00356 0.00000 0.13096 0.13097 -3.11214 D2 -0.11377 0.00227 0.00000 0.08283 0.08284 -0.03093 D3 -0.02798 0.00157 0.00000 0.05794 0.05795 0.02996 D4 3.10136 0.00027 0.00000 0.00980 0.00981 3.11117 D5 0.11728 -0.00311 0.00000 -0.11257 -0.11270 0.00457 D6 3.07428 0.00127 0.00000 0.04678 0.04696 3.12123 D7 -3.09934 -0.00107 0.00000 -0.03805 -0.03819 -3.13754 D8 -0.14234 0.00331 0.00000 0.12130 0.12147 -0.02088 D9 -1.57690 -0.00064 0.00000 -0.02396 -0.02393 -1.60083 D10 1.57690 0.00064 0.00000 0.02396 0.02393 1.60083 D11 0.11377 -0.00227 0.00000 -0.08283 -0.08284 0.03093 D12 -3.10136 -0.00027 0.00000 -0.00980 -0.00981 -3.11117 D13 -3.04008 -0.00356 0.00000 -0.13096 -0.13097 3.11214 D14 0.02798 -0.00157 0.00000 -0.05794 -0.05795 -0.02996 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.06246 0.00006 0.00000 0.00059 0.00059 -1.06186 D17 1.06246 -0.00006 0.00000 -0.00059 -0.00059 1.06186 D18 -0.11728 0.00311 0.00000 0.11257 0.11270 -0.00457 D19 -3.07428 -0.00127 0.00000 -0.04678 -0.04696 -3.12123 D20 3.09934 0.00107 0.00000 0.03805 0.03819 3.13754 D21 0.14234 -0.00331 0.00000 -0.12130 -0.12147 0.02088 D22 0.12103 -0.00395 0.00000 -0.14269 -0.14258 -0.02155 D23 -3.08679 -0.00214 0.00000 -0.07633 -0.07621 3.12018 D24 3.07645 0.00058 0.00000 0.01866 0.01853 3.09498 D25 -0.13137 0.00238 0.00000 0.08502 0.08490 -0.04647 D26 -0.12103 0.00395 0.00000 0.14269 0.14258 0.02155 D27 -3.07645 -0.00058 0.00000 -0.01866 -0.01853 -3.09498 D28 3.08679 0.00214 0.00000 0.07633 0.07621 -3.12018 D29 0.13137 -0.00238 0.00000 -0.08502 -0.08490 0.04647 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.118180 0.001800 NO RMS Displacement 0.041621 0.001200 NO Predicted change in Energy=-3.089686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008284 -0.050604 -0.005952 2 6 0 -0.008867 -0.053887 1.386333 3 8 0 1.187867 -0.002786 2.073103 4 6 0 1.732182 -1.281234 2.394627 5 6 0 -1.210924 -0.035867 2.088619 6 6 0 -2.416285 -0.051891 1.392468 7 6 0 -2.422450 -0.080270 0.000712 8 6 0 -1.217257 -0.066583 -0.695814 9 1 0 0.937830 -0.036068 -0.533623 10 1 0 -1.215713 -0.044820 -1.779708 11 1 0 -3.361623 -0.112749 -0.538304 12 1 0 -3.351420 -0.018649 1.939935 13 1 0 -1.189546 -0.009999 3.171511 14 1 0 2.663054 -1.094440 2.927791 15 1 0 1.050839 -1.849631 3.036044 16 1 0 1.939154 -1.860516 1.488915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392289 0.000000 3 O 2.399069 1.380738 0.000000 4 C 3.210366 2.356754 1.426213 0.000000 5 C 2.415323 1.392289 2.399069 3.210366 0.000000 6 C 2.784610 2.407427 3.668187 4.441327 1.392042 7 C 2.414358 2.783168 4.163556 4.943087 2.414358 8 C 1.392042 2.407427 3.668187 4.441327 2.784610 9 H 1.083411 2.140744 2.618902 3.279646 3.390177 10 H 2.145723 3.388270 4.541268 5.257744 3.868341 11 H 3.395901 3.866351 5.246847 5.992853 3.395901 12 H 3.868341 3.388270 4.541268 5.257744 2.145723 13 H 3.390177 2.140744 2.618902 3.279646 1.083411 14 H 4.102741 3.255458 2.024444 1.088889 4.102741 15 H 3.689442 2.658800 2.087311 1.094860 3.050070 16 H 3.050070 2.658800 2.087311 1.094860 3.689442 6 7 8 9 10 6 C 0.000000 7 C 1.392058 0.000000 8 C 2.408071 1.392058 0.000000 9 H 3.867838 3.402786 2.161397 0.000000 10 H 3.391773 2.151132 1.084114 2.488082 0.000000 11 H 2.150639 1.083347 2.150639 4.300140 2.480047 12 H 1.084114 2.151132 3.391773 4.951410 4.289252 13 H 2.161397 3.402786 3.867838 4.272520 4.951410 14 H 5.407755 5.954719 5.407755 4.009730 6.189271 15 H 4.237236 4.940406 4.717020 4.005534 5.620148 16 H 4.717020 4.940406 4.237236 2.902054 4.892222 11 12 13 14 15 11 H 0.000000 12 H 2.480047 0.000000 13 H 4.300140 2.488082 0.000000 14 H 7.019563 6.189271 4.009730 0.000000 15 H 5.938228 4.892222 2.902054 1.783611 0.000000 16 H 5.938228 5.620148 4.005534 1.783611 1.784049 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213501 -0.177651 1.207662 2 6 0 0.194886 0.514935 0.000000 3 8 0 0.230122 1.895223 0.000000 4 6 0 -1.055531 2.512620 0.000000 5 6 0 0.213501 -0.177651 -1.207662 6 6 0 0.213501 -1.569689 -1.204035 7 6 0 0.200496 -2.268227 0.000000 8 6 0 0.213501 -1.569689 1.204035 9 1 0 0.227289 0.380287 2.136260 10 1 0 0.247191 -2.107701 2.144626 11 1 0 0.180468 -3.351389 0.000000 12 1 0 0.247191 -2.107701 -2.144626 13 1 0 0.227289 0.380287 -2.136260 14 1 0 -0.881078 3.587443 0.000000 15 1 0 -1.626223 2.234550 -0.892024 16 1 0 -1.626223 2.234550 0.892024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8233904 1.5538531 1.2628051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7970863824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.67D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/200462/Gau-19074.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999344 0.000000 0.000000 0.036222 Ang= 4.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.872340707 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000672854 -0.001322721 0.000050228 2 6 -0.000859068 0.002014293 -0.000507423 3 8 -0.000334106 -0.000138359 -0.000190860 4 6 0.000733979 -0.000054620 0.000421813 5 6 -0.000303879 -0.001327242 -0.000592395 6 6 0.000674269 0.000826384 0.000265161 7 6 0.000027560 -0.000045481 0.000016144 8 6 0.000573946 0.000827614 0.000439889 9 1 -0.000056584 0.000427792 -0.000036754 10 1 -0.000100272 -0.001204233 0.000258126 11 1 0.000027138 0.001205784 0.000007098 12 1 0.000165047 -0.001207484 -0.000203966 13 1 -0.000057668 0.000427806 -0.000034866 14 1 0.000113923 -0.000294433 0.000067483 15 1 0.000030921 -0.000067509 0.000026018 16 1 0.000037648 -0.000067592 0.000014303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014293 RMS 0.000608419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498204 RMS 0.000385768 Search for a saddle point. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.01334 0.01944 0.01987 0.02165 0.02181 Eigenvalues --- 0.02195 0.02196 0.02215 0.02218 0.02240 Eigenvalues --- 0.02986 0.10079 0.10566 0.15460 0.15554 Eigenvalues --- 0.15907 0.15928 0.15940 0.16000 0.16000 Eigenvalues --- 0.16012 0.21681 0.21857 0.23301 0.24966 Eigenvalues --- 0.25088 0.34248 0.34248 0.34930 0.35107 Eigenvalues --- 0.35108 0.35585 0.35585 0.35608 0.41445 Eigenvalues --- 0.42316 0.42862 0.46554 0.46884 0.47151 Eigenvalues --- 0.47178 0.48945 Eigenvectors required to have negative eigenvalues: D15 D17 D16 D22 D26 1 -0.57735 -0.57735 -0.57735 0.00000 0.00000 D21 D8 D18 D5 D13 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.334042963D-02 Lambda=-2.32643754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443857 RMS(Int)= 0.00011746 Iteration 2 RMS(Cart)= 0.00016525 RMS(Int)= 0.00002663 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002663 ClnCor: largest displacement from symmetrization is 2.78D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63105 -0.00038 0.00000 -0.00099 -0.00100 2.63004 R2 2.63058 -0.00079 0.00000 -0.00173 -0.00173 2.62885 R3 2.04735 -0.00003 0.00000 -0.00007 -0.00007 2.04728 R4 2.60922 0.00065 0.00000 0.00135 0.00135 2.61056 R5 2.63105 -0.00038 0.00000 -0.00099 -0.00100 2.63004 R6 2.69515 0.00090 0.00000 0.00220 0.00220 2.69735 R7 2.05770 0.00008 0.00000 0.00023 0.00023 2.05793 R8 2.06899 0.00003 0.00000 0.00009 0.00009 2.06908 R9 2.06899 0.00003 0.00000 0.00009 0.00009 2.06908 R10 2.63058 -0.00079 0.00000 -0.00173 -0.00173 2.62885 R11 2.04735 -0.00003 0.00000 -0.00007 -0.00007 2.04728 R12 2.63061 -0.00037 0.00000 -0.00061 -0.00060 2.63001 R13 2.04868 -0.00028 0.00000 -0.00083 -0.00083 2.04785 R14 2.63061 -0.00037 0.00000 -0.00061 -0.00060 2.63001 R15 2.04723 -0.00006 0.00000 -0.00018 -0.00018 2.04705 R16 2.04868 -0.00028 0.00000 -0.00083 -0.00083 2.04785 A1 2.08884 0.00002 0.00000 0.00025 0.00015 2.08899 A2 2.07995 0.00005 0.00000 0.00026 0.00024 2.08019 A3 2.11439 -0.00007 0.00000 -0.00050 -0.00052 2.11387 A4 2.09087 0.00004 0.00000 0.00032 0.00031 2.09118 A5 2.09988 -0.00006 0.00000 0.00022 0.00012 2.10000 A6 2.09087 0.00004 0.00000 0.00032 0.00031 2.09118 A7 1.99297 0.00150 0.00000 0.00604 0.00604 1.99902 A8 1.85759 0.00046 0.00000 0.00301 0.00301 1.86060 A9 1.93899 0.00001 0.00000 -0.00002 -0.00002 1.93897 A10 1.93899 0.00001 0.00000 -0.00002 -0.00002 1.93897 A11 1.91156 -0.00019 0.00000 -0.00102 -0.00102 1.91054 A12 1.91156 -0.00019 0.00000 -0.00102 -0.00102 1.91054 A13 1.90456 -0.00010 0.00000 -0.00090 -0.00090 1.90366 A14 2.08884 0.00002 0.00000 0.00025 0.00015 2.08899 A15 2.07995 0.00005 0.00000 0.00026 0.00024 2.08019 A16 2.11439 -0.00007 0.00000 -0.00050 -0.00052 2.11387 A17 2.09908 0.00008 0.00000 0.00038 0.00031 2.09939 A18 2.08749 0.00008 0.00000 0.00072 0.00070 2.08819 A19 2.09634 -0.00015 0.00000 -0.00075 -0.00077 2.09557 A20 2.09003 -0.00012 0.00000 -0.00039 -0.00042 2.08961 A21 2.09658 0.00006 0.00000 0.00020 0.00021 2.09679 A22 2.09658 0.00006 0.00000 0.00020 0.00021 2.09679 A23 2.09908 0.00008 0.00000 0.00038 0.00031 2.09939 A24 2.08749 0.00008 0.00000 0.00072 0.00070 2.08819 A25 2.09634 -0.00015 0.00000 -0.00075 -0.00077 2.09557 D1 -3.11214 0.00017 0.00000 0.01259 0.01259 -3.09955 D2 -0.03093 0.00057 0.00000 0.02907 0.02907 -0.00186 D3 0.02996 -0.00016 0.00000 -0.00527 -0.00527 0.02470 D4 3.11117 0.00024 0.00000 0.01122 0.01122 3.12239 D5 0.00457 -0.00004 0.00000 -0.00580 -0.00580 -0.00122 D6 3.12123 0.00020 0.00000 0.01070 0.01071 3.13194 D7 -3.13754 0.00030 0.00000 0.01241 0.01241 -3.12513 D8 -0.02088 0.00054 0.00000 0.02892 0.02892 0.00804 D9 -1.60083 0.00020 0.00000 0.00820 0.00820 -1.59264 D10 1.60083 -0.00020 0.00000 -0.00820 -0.00820 1.59264 D11 0.03093 -0.00057 0.00000 -0.02907 -0.02907 0.00186 D12 -3.11117 -0.00024 0.00000 -0.01122 -0.01122 -3.12239 D13 3.11214 -0.00017 0.00000 -0.01259 -0.01259 3.09955 D14 -0.02996 0.00016 0.00000 0.00527 0.00527 -0.02470 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06186 0.00006 0.00000 0.00059 0.00059 -1.06128 D17 1.06186 -0.00006 0.00000 -0.00059 -0.00059 1.06128 D18 -0.00457 0.00004 0.00000 0.00580 0.00580 0.00122 D19 -3.12123 -0.00020 0.00000 -0.01070 -0.01071 -3.13194 D20 3.13754 -0.00030 0.00000 -0.01241 -0.01241 3.12513 D21 0.02088 -0.00054 0.00000 -0.02892 -0.02892 -0.00804 D22 -0.02155 0.00049 0.00000 0.01727 0.01727 -0.00428 D23 3.12018 0.00041 0.00000 0.01601 0.01601 3.13620 D24 3.09498 0.00073 0.00000 0.03388 0.03387 3.12885 D25 -0.04647 0.00065 0.00000 0.03262 0.03261 -0.01386 D26 0.02155 -0.00049 0.00000 -0.01727 -0.01727 0.00428 D27 -3.09498 -0.00073 0.00000 -0.03388 -0.03387 -3.12885 D28 -3.12018 -0.00041 0.00000 -0.01601 -0.01601 -3.13620 D29 0.04647 -0.00065 0.00000 -0.03262 -0.03261 0.01386 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.081767 0.001800 NO RMS Displacement 0.014433 0.001200 NO Predicted change in Energy=-1.175267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011381 -0.062426 -0.007164 2 6 0 -0.011942 -0.054696 1.384574 3 8 0 1.185346 -0.001369 2.071645 4 6 0 1.738578 -1.275991 2.398262 5 6 0 -1.213603 -0.047694 2.086681 6 6 0 -2.418210 -0.050693 1.390871 7 6 0 -2.424878 -0.062114 -0.000809 8 6 0 -1.219599 -0.065381 -0.696684 9 1 0 0.934528 -0.049637 -0.535169 10 1 0 -1.218313 -0.062313 -1.780354 11 1 0 -3.364293 -0.069479 -0.540141 12 1 0 -3.353395 -0.036150 1.938200 13 1 0 -1.192628 -0.023571 3.169581 14 1 0 2.668811 -1.084218 2.931025 15 1 0 1.060732 -1.846690 3.041419 16 1 0 1.948802 -1.857572 1.494718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391759 0.000000 3 O 2.399443 1.381451 0.000000 4 C 3.212658 2.362931 1.427378 0.000000 5 C 2.414486 1.391759 2.399443 3.212658 0.000000 6 C 2.783427 2.406280 3.667628 4.449166 1.391128 7 C 2.413505 2.782373 4.163228 4.956148 2.413505 8 C 1.391128 2.406280 3.667628 4.449166 2.783427 9 H 1.083373 2.140384 2.619297 3.279552 3.389479 10 H 2.144968 3.387057 4.540835 5.260899 3.867065 11 H 3.395016 3.865619 5.246454 6.010755 3.395016 12 H 3.867065 3.387057 4.540835 5.260899 2.144968 13 H 3.389479 2.140384 2.619297 3.279552 1.083373 14 H 4.106146 3.261573 2.027749 1.089011 4.106146 15 H 3.691461 2.665897 2.088349 1.094908 3.052952 16 H 3.052952 2.665897 2.088349 1.094908 3.691461 6 7 8 9 10 6 C 0.000000 7 C 1.391743 0.000000 8 C 2.407233 1.391743 0.000000 9 H 3.866585 3.401662 2.160231 0.000000 10 H 3.390657 2.150018 1.083675 2.487041 0.000000 11 H 2.150404 1.083252 2.150404 4.298869 2.478590 12 H 1.083675 2.150018 3.390657 4.950153 4.287995 13 H 2.160231 3.401662 3.866585 4.272078 4.950153 14 H 5.414612 5.965401 5.414612 4.011557 6.192827 15 H 4.248877 4.958764 4.727197 4.004661 5.623837 16 H 4.727197 4.958764 4.248877 2.901348 4.896904 11 12 13 14 15 11 H 0.000000 12 H 2.478590 0.000000 13 H 4.298869 2.487041 0.000000 14 H 7.033991 6.192827 4.011557 0.000000 15 H 5.963799 4.896904 2.901348 1.783106 0.000000 16 H 5.963799 5.623837 4.004661 1.783106 1.783556 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199722 -0.181695 1.207243 2 6 0 0.198604 0.510806 0.000000 3 8 0 0.248978 1.891338 0.000000 4 6 0 -1.027040 2.531015 0.000000 5 6 0 0.199722 -0.181695 -1.207243 6 6 0 0.199722 -1.572818 -1.203616 7 6 0 0.197140 -2.271567 0.000000 8 6 0 0.199722 -1.572818 1.203616 9 1 0 0.216985 0.375742 2.136039 10 1 0 0.209680 -2.111275 2.143998 11 1 0 0.192092 -3.354807 0.000000 12 1 0 0.209680 -2.111275 -2.143998 13 1 0 0.216985 0.375742 -2.136039 14 1 0 -0.837557 3.603415 0.000000 15 1 0 -1.602617 2.262190 -0.891778 16 1 0 -1.602617 2.262190 0.891778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8414536 1.5510667 1.2600916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7547352712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.66D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/200462/Gau-19074.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004518 Ang= 0.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.872464260 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000015191 0.000319047 -0.000058927 2 6 0.000175749 -0.000386175 0.000103627 3 8 -0.000002997 -0.000131194 -0.000000798 4 6 -0.000066768 0.000011081 -0.000038414 5 6 -0.000041292 0.000319739 0.000039446 6 6 0.000086307 0.000086122 -0.000025212 7 6 -0.000045589 -0.000531080 -0.000022439 8 6 0.000022262 0.000086906 0.000086332 9 1 0.000009093 -0.000034145 -0.000022867 10 1 -0.000024355 -0.000158865 -0.000027636 11 1 0.000007315 0.000421376 0.000001235 12 1 -0.000037110 -0.000158709 -0.000005421 13 1 -0.000015371 -0.000033845 0.000019741 14 1 -0.000069258 0.000128607 -0.000040671 15 1 -0.000018074 0.000030708 0.000016007 16 1 0.000004898 0.000030427 -0.000024002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531080 RMS 0.000144413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253862 RMS 0.000071774 Search for a saddle point. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.01334 0.01607 0.01944 0.02173 0.02181 Eigenvalues --- 0.02196 0.02202 0.02216 0.02239 0.02423 Eigenvalues --- 0.02975 0.10080 0.10566 0.15406 0.15506 Eigenvalues --- 0.15880 0.15906 0.15941 0.16000 0.16000 Eigenvalues --- 0.16013 0.21667 0.21874 0.23273 0.24984 Eigenvalues --- 0.25083 0.34248 0.34248 0.34930 0.35107 Eigenvalues --- 0.35109 0.35585 0.35585 0.35608 0.41438 Eigenvalues --- 0.42320 0.42863 0.46554 0.46880 0.47155 Eigenvalues --- 0.47179 0.48942 Eigenvectors required to have negative eigenvalues: D17 D15 D16 D25 D29 1 -0.57735 -0.57735 -0.57735 0.00000 0.00000 D23 D28 D24 D27 D8 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.334042963D-02 Lambda=-1.05125445D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276801 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 1.28D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63004 0.00006 0.00000 0.00014 0.00014 2.63018 R2 2.62885 -0.00001 0.00000 -0.00002 -0.00002 2.62883 R3 2.04728 0.00002 0.00000 0.00006 0.00006 2.04734 R4 2.61056 -0.00017 0.00000 -0.00040 -0.00040 2.61016 R5 2.63004 0.00006 0.00000 0.00014 0.00014 2.63018 R6 2.69735 -0.00025 0.00000 -0.00069 -0.00069 2.69666 R7 2.05793 -0.00006 0.00000 -0.00019 -0.00019 2.05775 R8 2.06908 0.00001 0.00000 0.00002 0.00002 2.06909 R9 2.06908 0.00001 0.00000 0.00002 0.00002 2.06909 R10 2.62885 -0.00001 0.00000 -0.00002 -0.00002 2.62883 R11 2.04728 0.00002 0.00000 0.00006 0.00006 2.04734 R12 2.63001 -0.00002 0.00000 -0.00004 -0.00003 2.62998 R13 2.04785 0.00003 0.00000 0.00008 0.00008 2.04793 R14 2.63001 -0.00002 0.00000 -0.00004 -0.00003 2.62998 R15 2.04705 -0.00001 0.00000 -0.00003 -0.00003 2.04702 R16 2.04785 0.00003 0.00000 0.00008 0.00008 2.04793 A1 2.08899 -0.00003 0.00000 -0.00009 -0.00009 2.08890 A2 2.08019 0.00003 0.00000 0.00017 0.00017 2.08037 A3 2.11387 0.00000 0.00000 -0.00006 -0.00006 2.11381 A4 2.09118 0.00000 0.00000 -0.00008 -0.00008 2.09110 A5 2.10000 0.00000 0.00000 0.00000 -0.00001 2.09999 A6 2.09118 0.00000 0.00000 -0.00008 -0.00008 2.09110 A7 1.99902 0.00006 0.00000 0.00028 0.00028 1.99930 A8 1.86060 -0.00021 0.00000 -0.00161 -0.00161 1.85899 A9 1.93897 0.00000 0.00000 0.00005 0.00005 1.93902 A10 1.93897 0.00000 0.00000 0.00005 0.00005 1.93902 A11 1.91054 0.00007 0.00000 0.00041 0.00041 1.91095 A12 1.91054 0.00007 0.00000 0.00041 0.00041 1.91095 A13 1.90366 0.00007 0.00000 0.00067 0.00067 1.90432 A14 2.08899 -0.00003 0.00000 -0.00009 -0.00009 2.08890 A15 2.08019 0.00003 0.00000 0.00017 0.00017 2.08037 A16 2.11387 0.00000 0.00000 -0.00006 -0.00006 2.11381 A17 2.09939 0.00003 0.00000 0.00015 0.00015 2.09954 A18 2.08819 0.00001 0.00000 0.00012 0.00012 2.08831 A19 2.09557 -0.00004 0.00000 -0.00025 -0.00025 2.09532 A20 2.08961 -0.00001 0.00000 -0.00012 -0.00013 2.08948 A21 2.09679 0.00001 0.00000 0.00006 0.00005 2.09684 A22 2.09679 0.00001 0.00000 0.00006 0.00005 2.09684 A23 2.09939 0.00003 0.00000 0.00015 0.00015 2.09954 A24 2.08819 0.00001 0.00000 0.00012 0.00012 2.08831 A25 2.09557 -0.00004 0.00000 -0.00025 -0.00025 2.09532 D1 -3.09955 0.00002 0.00000 0.00200 0.00200 -3.09755 D2 -0.00186 -0.00007 0.00000 -0.00225 -0.00225 -0.00410 D3 0.02470 0.00007 0.00000 0.00370 0.00370 0.02840 D4 3.12239 -0.00002 0.00000 -0.00054 -0.00054 3.12184 D5 -0.00122 0.00004 0.00000 0.00132 0.00132 0.00009 D6 3.13194 0.00006 0.00000 0.00354 0.00354 3.13548 D7 -3.12513 -0.00001 0.00000 -0.00042 -0.00042 -3.12555 D8 0.00804 0.00000 0.00000 0.00180 0.00180 0.00984 D9 -1.59264 -0.00004 0.00000 -0.00211 -0.00211 -1.59474 D10 1.59264 0.00004 0.00000 0.00211 0.00211 1.59474 D11 0.00186 0.00007 0.00000 0.00225 0.00225 0.00410 D12 -3.12239 0.00002 0.00000 0.00054 0.00054 -3.12184 D13 3.09955 -0.00002 0.00000 -0.00200 -0.00200 3.09755 D14 -0.02470 -0.00007 0.00000 -0.00370 -0.00370 -0.02840 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06128 -0.00004 0.00000 -0.00046 -0.00046 -1.06173 D17 1.06128 0.00004 0.00000 0.00046 0.00046 1.06173 D18 0.00122 -0.00004 0.00000 -0.00132 -0.00132 -0.00009 D19 -3.13194 -0.00006 0.00000 -0.00354 -0.00354 -3.13548 D20 3.12513 0.00001 0.00000 0.00042 0.00042 3.12555 D21 -0.00804 0.00000 0.00000 -0.00180 -0.00180 -0.00984 D22 -0.00428 0.00001 0.00000 0.00039 0.00039 -0.00388 D23 3.13620 0.00018 0.00000 0.00942 0.00942 -3.13757 D24 3.12885 0.00003 0.00000 0.00263 0.00263 3.13148 D25 -0.01386 0.00020 0.00000 0.01165 0.01165 -0.00221 D26 0.00428 -0.00001 0.00000 -0.00039 -0.00039 0.00388 D27 -3.12885 -0.00003 0.00000 -0.00263 -0.00263 -3.13148 D28 -3.13620 -0.00018 0.00000 -0.00942 -0.00942 3.13757 D29 0.01386 -0.00020 0.00000 -0.01165 -0.01165 0.00221 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.018099 0.001800 NO RMS Displacement 0.002767 0.001200 NO Predicted change in Energy=-5.256421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011744 -0.063387 -0.007435 2 6 0 -0.012305 -0.057331 1.384383 3 8 0 1.184742 -0.002266 2.071305 4 6 0 1.739545 -1.275566 2.398815 5 6 0 -1.214026 -0.048654 2.086514 6 6 0 -2.418561 -0.051006 1.390602 7 6 0 -2.425319 -0.061862 -0.001064 8 6 0 -1.220010 -0.065693 -0.696848 9 1 0 0.934125 -0.051433 -0.535595 10 1 0 -1.218935 -0.064652 -1.780566 11 1 0 -3.364711 -0.059902 -0.540449 12 1 0 -3.353906 -0.038491 1.937795 13 1 0 -1.193210 -0.025365 3.169468 14 1 0 2.669175 -1.080426 2.931207 15 1 0 1.062703 -1.846537 3.042803 16 1 0 1.950991 -1.857422 1.495721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391831 0.000000 3 O 2.399265 1.381237 0.000000 4 C 3.213475 2.362657 1.427011 0.000000 5 C 2.414605 1.391831 2.399265 3.213475 0.000000 6 C 2.783421 2.406272 3.667360 4.450381 1.391117 7 C 2.413584 2.782466 4.163028 4.957679 2.413584 8 C 1.391117 2.406272 3.667360 4.450381 2.783421 9 H 1.083404 2.140580 2.619381 3.279933 3.389693 10 H 2.145066 3.387169 4.540756 5.261762 3.867116 11 H 3.395071 3.865696 5.246151 6.014195 3.395071 12 H 3.867116 3.387169 4.540756 5.261762 2.145066 13 H 3.389693 2.140580 2.619381 3.279933 1.083404 14 H 4.105765 3.260326 2.026179 1.088913 4.105765 15 H 3.692968 2.665944 2.088070 1.094917 3.054565 16 H 3.054565 2.665944 2.088070 1.094917 3.692968 6 7 8 9 10 6 C 0.000000 7 C 1.391725 0.000000 8 C 2.407112 1.391725 0.000000 9 H 3.866619 3.401720 2.160210 0.000000 10 H 3.390516 2.149883 1.083719 2.487126 0.000000 11 H 2.150403 1.083235 2.150403 4.298847 2.478360 12 H 1.083719 2.149883 3.390516 4.950257 4.287773 13 H 2.160210 3.401720 3.866619 4.272438 4.950257 14 H 5.414631 5.965698 5.414631 4.010977 6.192737 15 H 4.251224 4.961501 4.729395 4.005479 5.625467 16 H 4.729395 4.961501 4.251224 2.902043 4.898623 11 12 13 14 15 11 H 0.000000 12 H 2.478360 0.000000 13 H 4.298847 2.487126 0.000000 14 H 7.035740 6.192737 4.010977 0.000000 15 H 5.969401 4.898623 2.902043 1.783292 0.000000 16 H 5.969401 5.625467 4.005479 1.783292 1.783995 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199173 -0.182018 1.207303 2 6 0 0.196704 0.510520 0.000000 3 8 0 0.249460 1.890749 0.000000 4 6 0 -1.024940 2.532828 0.000000 5 6 0 0.199173 -0.182018 -1.207303 6 6 0 0.199173 -1.573130 -1.203556 7 6 0 0.196830 -2.271947 0.000000 8 6 0 0.199173 -1.573130 1.203556 9 1 0 0.215862 0.375297 2.136219 10 1 0 0.206853 -2.111800 2.143886 11 1 0 0.200603 -3.355175 0.000000 12 1 0 0.206853 -2.111800 -2.143886 13 1 0 0.215862 0.375297 -2.136219 14 1 0 -0.831590 3.604438 0.000000 15 1 0 -1.600918 2.265556 -0.891998 16 1 0 -1.600918 2.265556 0.891998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8441935 1.5507186 1.2596680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7547390595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.66D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/200462/Gau-19074.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000234 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.872468945 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000010040 -0.000017127 -0.000017985 2 6 0.000027253 0.000192443 0.000014294 3 8 -0.000085971 -0.000068131 -0.000048883 4 6 0.000051070 0.000048323 0.000028983 5 6 -0.000020697 -0.000016997 0.000000577 6 6 0.000004142 -0.000054016 0.000002541 7 6 0.000002724 0.000032328 0.000001337 8 6 0.000003954 -0.000054014 0.000002867 9 1 -0.000005524 -0.000016632 0.000002166 10 1 -0.000000297 0.000028012 -0.000002282 11 1 0.000001879 -0.000019448 0.000001216 12 1 -0.000001951 0.000028032 0.000000597 13 1 -0.000001016 -0.000016688 -0.000005687 14 1 0.000024924 -0.000050758 0.000014668 15 1 0.000009338 -0.000007719 -0.000005151 16 1 0.000000212 -0.000007608 0.000010742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192443 RMS 0.000038973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105549 RMS 0.000021920 Search for a saddle point. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.01334 0.01611 0.01944 0.02181 0.02196 Eigenvalues --- 0.02200 0.02213 0.02227 0.02238 0.02455 Eigenvalues --- 0.02966 0.10097 0.10566 0.15397 0.15500 Eigenvalues --- 0.15883 0.15908 0.15932 0.16000 0.16000 Eigenvalues --- 0.16114 0.21671 0.21875 0.23277 0.24981 Eigenvalues --- 0.25122 0.34248 0.34248 0.34933 0.35107 Eigenvalues --- 0.35108 0.35585 0.35586 0.35608 0.41477 Eigenvalues --- 0.42320 0.42862 0.46554 0.46881 0.47155 Eigenvalues --- 0.47180 0.48938 Eigenvectors required to have negative eigenvalues: D17 D15 D16 D29 D25 1 0.57735 0.57735 0.57735 0.00000 0.00000 D28 D23 D27 D24 D21 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.334042963D-02 Lambda=-3.73446370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038405 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.46D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63018 0.00001 0.00000 0.00003 0.00003 2.63021 R2 2.62883 -0.00001 0.00000 -0.00001 -0.00001 2.62882 R3 2.04734 -0.00001 0.00000 -0.00002 -0.00002 2.04732 R4 2.61016 -0.00001 0.00000 -0.00001 -0.00001 2.61015 R5 2.63018 0.00001 0.00000 0.00003 0.00003 2.63021 R6 2.69666 0.00006 0.00000 0.00014 0.00014 2.69680 R7 2.05775 0.00002 0.00000 0.00005 0.00005 2.05780 R8 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06908 R9 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06908 R10 2.62883 -0.00001 0.00000 -0.00001 -0.00001 2.62882 R11 2.04734 -0.00001 0.00000 -0.00002 -0.00002 2.04732 R12 2.62998 0.00000 0.00000 0.00000 0.00000 2.62998 R13 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R14 2.62998 0.00000 0.00000 0.00000 0.00000 2.62998 R15 2.04702 0.00000 0.00000 -0.00001 -0.00001 2.04701 R16 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 A1 2.08890 0.00000 0.00000 0.00001 0.00001 2.08892 A2 2.08037 0.00000 0.00000 0.00000 0.00000 2.08036 A3 2.11381 0.00000 0.00000 -0.00001 -0.00001 2.11380 A4 2.09110 0.00001 0.00000 0.00005 0.00005 2.09115 A5 2.09999 -0.00001 0.00000 -0.00003 -0.00003 2.09996 A6 2.09110 0.00001 0.00000 0.00005 0.00005 2.09115 A7 1.99930 0.00011 0.00000 0.00036 0.00036 1.99966 A8 1.85899 0.00009 0.00000 0.00052 0.00052 1.85951 A9 1.93902 0.00000 0.00000 -0.00002 -0.00002 1.93899 A10 1.93902 0.00000 0.00000 -0.00002 -0.00002 1.93899 A11 1.91095 -0.00003 0.00000 -0.00014 -0.00014 1.91081 A12 1.91095 -0.00003 0.00000 -0.00014 -0.00014 1.91081 A13 1.90432 -0.00002 0.00000 -0.00019 -0.00019 1.90413 A14 2.08890 0.00000 0.00000 0.00001 0.00001 2.08892 A15 2.08037 0.00000 0.00000 0.00000 0.00000 2.08036 A16 2.11381 0.00000 0.00000 -0.00001 -0.00001 2.11380 A17 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A18 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A19 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A20 2.08948 0.00000 0.00000 0.00001 0.00001 2.08949 A21 2.09684 0.00000 0.00000 0.00000 0.00000 2.09683 A22 2.09684 0.00000 0.00000 0.00000 0.00000 2.09683 A23 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A24 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A25 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 D1 -3.09755 -0.00003 0.00000 -0.00106 -0.00106 -3.09861 D2 -0.00410 0.00002 0.00000 0.00056 0.00056 -0.00355 D3 0.02840 -0.00002 0.00000 -0.00078 -0.00078 0.02762 D4 3.12184 0.00002 0.00000 0.00084 0.00084 3.12268 D5 0.00009 0.00000 0.00000 -0.00019 -0.00019 -0.00010 D6 3.13548 -0.00001 0.00000 -0.00060 -0.00060 3.13488 D7 -3.12555 -0.00001 0.00000 -0.00049 -0.00049 -3.12604 D8 0.00984 -0.00002 0.00000 -0.00089 -0.00089 0.00895 D9 -1.59474 0.00002 0.00000 0.00080 0.00080 -1.59394 D10 1.59474 -0.00002 0.00000 -0.00080 -0.00080 1.59394 D11 0.00410 -0.00002 0.00000 -0.00056 -0.00056 0.00355 D12 -3.12184 -0.00002 0.00000 -0.00084 -0.00084 -3.12268 D13 3.09755 0.00003 0.00000 0.00106 0.00106 3.09861 D14 -0.02840 0.00002 0.00000 0.00078 0.00078 -0.02762 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06173 0.00002 0.00000 0.00014 0.00014 -1.06160 D17 1.06173 -0.00002 0.00000 -0.00014 -0.00014 1.06160 D18 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D19 -3.13548 0.00001 0.00000 0.00060 0.00060 -3.13488 D20 3.12555 0.00001 0.00000 0.00049 0.00049 3.12604 D21 -0.00984 0.00002 0.00000 0.00089 0.00089 -0.00895 D22 -0.00388 0.00001 0.00000 0.00016 0.00016 -0.00372 D23 -3.13757 0.00000 0.00000 -0.00013 -0.00013 -3.13770 D24 3.13148 0.00000 0.00000 -0.00024 -0.00024 3.13124 D25 -0.00221 -0.00001 0.00000 -0.00054 -0.00054 -0.00274 D26 0.00388 -0.00001 0.00000 -0.00016 -0.00016 0.00372 D27 -3.13148 0.00000 0.00000 0.00024 0.00024 -3.13124 D28 3.13757 0.00000 0.00000 0.00013 0.00013 3.13770 D29 0.00221 0.00001 0.00000 0.00054 0.00054 0.00274 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.867224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011689 -0.063004 -0.007410 2 6 0 -0.012229 -0.056368 1.384420 3 8 0 1.184837 -0.002084 2.071358 4 6 0 1.739443 -1.275580 2.398756 5 6 0 -1.213975 -0.048271 2.086544 6 6 0 -2.418508 -0.051115 1.390637 7 6 0 -2.425259 -0.062121 -0.001028 8 6 0 -1.219954 -0.065802 -0.696819 9 1 0 0.934168 -0.051378 -0.535583 10 1 0 -1.218880 -0.064650 -1.780541 11 1 0 -3.364650 -0.060667 -0.540409 12 1 0 -3.353856 -0.038488 1.937829 13 1 0 -1.193178 -0.025310 3.169498 14 1 0 2.669214 -1.081212 2.931235 15 1 0 1.062425 -1.846531 3.042568 16 1 0 1.950648 -1.857415 1.495599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391847 0.000000 3 O 2.399304 1.381230 0.000000 4 C 3.213478 2.362987 1.427084 0.000000 5 C 2.414613 1.391847 2.399304 3.213478 0.000000 6 C 2.783425 2.406293 3.667407 4.450188 1.391113 7 C 2.413578 2.782483 4.163073 4.957437 2.413578 8 C 1.391113 2.406293 3.667407 4.450188 2.783425 9 H 1.083396 2.140585 2.619428 3.279860 3.389702 10 H 2.145065 3.387190 4.540803 5.261611 3.867123 11 H 3.395061 3.865710 5.246197 6.013856 3.395061 12 H 3.867123 3.387190 4.540803 5.261611 2.145065 13 H 3.389702 2.140585 2.619428 3.279860 1.083396 14 H 4.106048 3.260840 2.026643 1.088939 4.106048 15 H 3.692838 2.666274 2.088113 1.094912 3.054458 16 H 3.054458 2.666274 2.088113 1.094912 3.692838 6 7 8 9 10 6 C 0.000000 7 C 1.391725 0.000000 8 C 2.407118 1.391725 0.000000 9 H 3.866621 3.401707 2.160195 0.000000 10 H 3.390525 2.149888 1.083723 2.487109 0.000000 11 H 2.150399 1.083232 2.150399 4.298831 2.478361 12 H 1.083723 2.149888 3.390525 4.950261 4.287783 13 H 2.160195 3.401707 3.866621 4.272459 4.950261 14 H 5.414744 5.965766 5.414744 4.011206 6.192859 15 H 4.250798 4.961001 4.728981 4.005269 5.625107 16 H 4.728981 4.961001 4.250798 2.901844 4.898265 11 12 13 14 15 11 H 0.000000 12 H 2.478361 0.000000 13 H 4.298831 2.487109 0.000000 14 H 7.035719 6.192859 4.011206 0.000000 15 H 5.968754 4.898265 2.901844 1.783222 0.000000 16 H 5.968754 5.625107 4.005269 1.783222 1.783864 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199492 -0.181925 1.207306 2 6 0 0.197357 0.510638 0.000000 3 8 0 0.248843 1.890908 0.000000 4 6 0 -1.025980 2.532309 0.000000 5 6 0 0.199492 -0.181925 -1.207306 6 6 0 0.199492 -1.573033 -1.203559 7 6 0 0.197247 -2.271845 0.000000 8 6 0 0.199492 -1.573033 1.203559 9 1 0 0.215656 0.375379 2.136229 10 1 0 0.207474 -2.111705 2.143891 11 1 0 0.200897 -3.355070 0.000000 12 1 0 0.207474 -2.111705 -2.143891 13 1 0 0.215656 0.375379 -2.136229 14 1 0 -0.833781 3.604153 0.000000 15 1 0 -1.601841 2.264593 -0.891932 16 1 0 -1.601841 2.264593 0.891932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8434755 1.5507405 1.2597291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7518451398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.66D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/200462/Gau-19074.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000157 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.872469092 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000004834 0.000008839 -0.000005163 2 6 0.000036401 -0.000019359 0.000021037 3 8 -0.000013914 -0.000013147 -0.000007896 4 6 -0.000013679 0.000018807 -0.000007987 5 6 -0.000006842 0.000008864 -0.000001666 6 6 0.000003764 -0.000012501 0.000000204 7 6 0.000001022 0.000018497 0.000000456 8 6 0.000001998 -0.000012479 0.000003280 9 1 -0.000000517 -0.000001635 -0.000000435 10 1 -0.000000543 0.000002808 0.000000601 11 1 0.000000032 -0.000008640 0.000000079 12 1 0.000000262 0.000002798 -0.000000802 13 1 -0.000000646 -0.000001634 -0.000000210 14 1 -0.000004444 0.000009945 -0.000002621 15 1 -0.000000112 -0.000000568 0.000002446 16 1 0.000002052 -0.000000594 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036401 RMS 0.000009523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036454 RMS 0.000006308 Search for a saddle point. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.01334 0.01586 0.01944 0.02063 0.02181 Eigenvalues --- 0.02196 0.02213 0.02238 0.02345 0.02586 Eigenvalues --- 0.02931 0.10145 0.10566 0.15398 0.15501 Eigenvalues --- 0.15883 0.15909 0.15932 0.15998 0.16000 Eigenvalues --- 0.16318 0.21670 0.21875 0.23276 0.24982 Eigenvalues --- 0.25167 0.34248 0.34250 0.34938 0.35107 Eigenvalues --- 0.35108 0.35585 0.35586 0.35608 0.41602 Eigenvalues --- 0.42320 0.42857 0.46553 0.46881 0.47155 Eigenvalues --- 0.47180 0.48960 Eigenvectors required to have negative eigenvalues: D16 D15 D17 D21 D8 1 0.57735 0.57735 0.57735 0.00000 0.00000 D4 D12 D1 D13 D20 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.334042963D-02 Lambda=-1.43785933D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.74D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63021 0.00000 0.00000 0.00001 0.00001 2.63022 R2 2.62882 0.00000 0.00000 -0.00001 -0.00001 2.62881 R3 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R4 2.61015 -0.00004 0.00000 -0.00007 -0.00007 2.61007 R5 2.63021 0.00000 0.00000 0.00001 0.00001 2.63022 R6 2.69680 -0.00003 0.00000 -0.00007 -0.00007 2.69673 R7 2.05780 0.00000 0.00000 -0.00001 -0.00001 2.05779 R8 2.06908 0.00000 0.00000 0.00001 0.00001 2.06909 R9 2.06908 0.00000 0.00000 0.00001 0.00001 2.06909 R10 2.62882 0.00000 0.00000 -0.00001 -0.00001 2.62881 R11 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R12 2.62998 0.00000 0.00000 -0.00001 -0.00001 2.62997 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.62998 0.00000 0.00000 -0.00001 -0.00001 2.62997 R15 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 A1 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A2 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A3 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A4 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A5 2.09996 0.00000 0.00000 -0.00001 -0.00001 2.09995 A6 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A7 1.99966 0.00000 0.00000 -0.00001 -0.00001 1.99965 A8 1.85951 -0.00002 0.00000 -0.00010 -0.00010 1.85942 A9 1.93899 0.00000 0.00000 0.00003 0.00003 1.93902 A10 1.93899 0.00000 0.00000 0.00003 0.00003 1.93902 A11 1.91081 0.00000 0.00000 0.00001 0.00001 1.91082 A12 1.91081 0.00000 0.00000 0.00001 0.00001 1.91082 A13 1.90413 0.00000 0.00000 0.00002 0.00002 1.90415 A14 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A15 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A16 2.11380 0.00000 0.00000 0.00000 0.00000 2.11380 A17 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A18 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A19 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A20 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A21 2.09683 0.00000 0.00000 0.00000 0.00000 2.09684 A22 2.09683 0.00000 0.00000 0.00000 0.00000 2.09684 A23 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A24 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A25 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 D1 -3.09861 0.00000 0.00000 0.00011 0.00011 -3.09851 D2 -0.00355 0.00000 0.00000 -0.00005 -0.00005 -0.00359 D3 0.02762 0.00000 0.00000 0.00015 0.00015 0.02777 D4 3.12268 0.00000 0.00000 0.00000 0.00000 3.12268 D5 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D6 3.13488 0.00000 0.00000 -0.00008 -0.00008 3.13481 D7 -3.12604 0.00000 0.00000 0.00005 0.00005 -3.12599 D8 0.00895 0.00000 0.00000 -0.00012 -0.00012 0.00883 D9 -1.59394 0.00000 0.00000 -0.00008 -0.00008 -1.59402 D10 1.59394 0.00000 0.00000 0.00008 0.00008 1.59402 D11 0.00355 0.00000 0.00000 0.00005 0.00005 0.00359 D12 -3.12268 0.00000 0.00000 0.00000 0.00000 -3.12268 D13 3.09861 0.00000 0.00000 -0.00011 -0.00011 3.09851 D14 -0.02762 0.00000 0.00000 -0.00015 -0.00015 -0.02777 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06160 0.00000 0.00000 -0.00003 -0.00003 -1.06162 D17 1.06160 0.00000 0.00000 0.00003 0.00003 1.06162 D18 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D19 -3.13488 0.00000 0.00000 0.00008 0.00008 -3.13481 D20 3.12604 0.00000 0.00000 -0.00005 -0.00005 3.12599 D21 -0.00895 0.00000 0.00000 0.00012 0.00012 -0.00883 D22 -0.00372 0.00000 0.00000 0.00014 0.00014 -0.00358 D23 -3.13770 0.00000 0.00000 -0.00011 -0.00011 -3.13781 D24 3.13124 0.00000 0.00000 -0.00003 -0.00003 3.13121 D25 -0.00274 0.00000 0.00000 -0.00028 -0.00028 -0.00302 D26 0.00372 0.00000 0.00000 -0.00014 -0.00014 0.00358 D27 -3.13124 0.00000 0.00000 0.00003 0.00003 -3.13121 D28 3.13770 0.00000 0.00000 0.00011 0.00011 3.13781 D29 0.00274 0.00000 0.00000 0.00028 0.00028 0.00302 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-7.188937D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3812 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4271 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0949 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0949 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3917 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6861 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.1959 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8138 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3189 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5721 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5423 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.0961 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.0961 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4814 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4814 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0987 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6861 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.1959 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.112 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2946 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6511 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0531 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.719 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1398 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1398 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.2946 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6511 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0531 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5374 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -0.2033 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 1.5825 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 178.9167 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) -0.0059 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.6156 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.1086 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.5129 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -91.3261 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) 91.3261 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 0.2033 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) -178.9167 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 177.5374 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) -1.5825 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.825 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.825 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0059 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.6156 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.1086 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.5129 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2132 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.7771 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.4067 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.1571 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.2132 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.4067 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.7771 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 0.1571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011689 -0.063004 -0.007410 2 6 0 -0.012229 -0.056368 1.384420 3 8 0 1.184837 -0.002084 2.071358 4 6 0 1.739443 -1.275580 2.398756 5 6 0 -1.213975 -0.048271 2.086544 6 6 0 -2.418508 -0.051115 1.390637 7 6 0 -2.425259 -0.062121 -0.001028 8 6 0 -1.219954 -0.065802 -0.696819 9 1 0 0.934168 -0.051378 -0.535583 10 1 0 -1.218880 -0.064650 -1.780541 11 1 0 -3.364650 -0.060667 -0.540409 12 1 0 -3.353856 -0.038488 1.937829 13 1 0 -1.193178 -0.025310 3.169498 14 1 0 2.669214 -1.081212 2.931235 15 1 0 1.062425 -1.846531 3.042568 16 1 0 1.950648 -1.857415 1.495599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391847 0.000000 3 O 2.399304 1.381230 0.000000 4 C 3.213478 2.362987 1.427084 0.000000 5 C 2.414613 1.391847 2.399304 3.213478 0.000000 6 C 2.783425 2.406293 3.667407 4.450188 1.391113 7 C 2.413578 2.782483 4.163073 4.957437 2.413578 8 C 1.391113 2.406293 3.667407 4.450188 2.783425 9 H 1.083396 2.140585 2.619428 3.279860 3.389702 10 H 2.145065 3.387190 4.540803 5.261611 3.867123 11 H 3.395061 3.865710 5.246197 6.013856 3.395061 12 H 3.867123 3.387190 4.540803 5.261611 2.145065 13 H 3.389702 2.140585 2.619428 3.279860 1.083396 14 H 4.106048 3.260840 2.026643 1.088939 4.106048 15 H 3.692838 2.666274 2.088113 1.094912 3.054458 16 H 3.054458 2.666274 2.088113 1.094912 3.692838 6 7 8 9 10 6 C 0.000000 7 C 1.391725 0.000000 8 C 2.407118 1.391725 0.000000 9 H 3.866621 3.401707 2.160195 0.000000 10 H 3.390525 2.149888 1.083723 2.487109 0.000000 11 H 2.150399 1.083232 2.150399 4.298831 2.478361 12 H 1.083723 2.149888 3.390525 4.950261 4.287783 13 H 2.160195 3.401707 3.866621 4.272459 4.950261 14 H 5.414744 5.965766 5.414744 4.011206 6.192859 15 H 4.250798 4.961001 4.728981 4.005269 5.625107 16 H 4.728981 4.961001 4.250798 2.901844 4.898265 11 12 13 14 15 11 H 0.000000 12 H 2.478361 0.000000 13 H 4.298831 2.487109 0.000000 14 H 7.035719 6.192859 4.011206 0.000000 15 H 5.968754 4.898265 2.901844 1.783222 0.000000 16 H 5.968754 5.625107 4.005269 1.783222 1.783864 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199492 -0.181925 1.207306 2 6 0 0.197357 0.510638 0.000000 3 8 0 0.248843 1.890908 0.000000 4 6 0 -1.025980 2.532309 0.000000 5 6 0 0.199492 -0.181925 -1.207306 6 6 0 0.199492 -1.573033 -1.203559 7 6 0 0.197247 -2.271845 0.000000 8 6 0 0.199492 -1.573033 1.203559 9 1 0 0.215656 0.375379 2.136229 10 1 0 0.207474 -2.111705 2.143891 11 1 0 0.200897 -3.355070 0.000000 12 1 0 0.207474 -2.111705 -2.143891 13 1 0 0.215656 0.375379 -2.136229 14 1 0 -0.833781 3.604153 0.000000 15 1 0 -1.601841 2.264593 -0.891932 16 1 0 -1.601841 2.264593 0.891932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8434755 1.5507405 1.2597291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14058 -10.22954 -10.22089 -10.17948 -10.17945 Alpha occ. eigenvalues -- -10.17566 -10.17566 -10.17522 -1.05540 -0.86007 Alpha occ. eigenvalues -- -0.75609 -0.75578 -0.69270 -0.61893 -0.59723 Alpha occ. eigenvalues -- -0.53493 -0.49172 -0.48191 -0.46429 -0.44809 Alpha occ. eigenvalues -- -0.43760 -0.42860 -0.38372 -0.36981 -0.36036 Alpha occ. eigenvalues -- -0.34599 -0.28058 -0.26201 -0.24988 Alpha virt. eigenvalues -- -0.01936 -0.01414 0.00280 0.01625 0.02202 Alpha virt. eigenvalues -- 0.03416 0.04255 0.04494 0.04762 0.06181 Alpha virt. eigenvalues -- 0.07250 0.07494 0.08791 0.08990 0.10862 Alpha virt. eigenvalues -- 0.12061 0.12253 0.12352 0.12789 0.14357 Alpha virt. eigenvalues -- 0.14548 0.15093 0.15999 0.16001 0.17175 Alpha virt. eigenvalues -- 0.17543 0.17666 0.19804 0.20003 0.20107 Alpha virt. eigenvalues -- 0.20548 0.20681 0.21682 0.22338 0.22882 Alpha virt. eigenvalues -- 0.23370 0.23998 0.24119 0.26197 0.26303 Alpha virt. eigenvalues -- 0.27522 0.30095 0.31764 0.33118 0.33943 Alpha virt. eigenvalues -- 0.33963 0.35285 0.36417 0.38290 0.43004 Alpha virt. eigenvalues -- 0.44272 0.45142 0.47470 0.48930 0.50453 Alpha virt. eigenvalues -- 0.50910 0.50990 0.51937 0.51946 0.54759 Alpha virt. eigenvalues -- 0.54851 0.56670 0.57134 0.58494 0.59248 Alpha virt. eigenvalues -- 0.61070 0.61788 0.63225 0.63344 0.64252 Alpha virt. eigenvalues -- 0.64430 0.65338 0.67843 0.69259 0.70174 Alpha virt. eigenvalues -- 0.71059 0.74588 0.75239 0.76288 0.76552 Alpha virt. eigenvalues -- 0.77431 0.77596 0.80107 0.81117 0.82820 Alpha virt. eigenvalues -- 0.83103 0.84189 0.84273 0.87016 0.88437 Alpha virt. eigenvalues -- 0.89477 0.91310 1.00039 1.00459 1.02085 Alpha virt. eigenvalues -- 1.07609 1.10004 1.11082 1.13563 1.13815 Alpha virt. eigenvalues -- 1.14534 1.17801 1.23221 1.24088 1.25673 Alpha virt. eigenvalues -- 1.25999 1.26532 1.29853 1.31278 1.32307 Alpha virt. eigenvalues -- 1.33351 1.33736 1.35502 1.35646 1.39171 Alpha virt. eigenvalues -- 1.44430 1.48136 1.50563 1.51753 1.53651 Alpha virt. eigenvalues -- 1.54460 1.56256 1.58355 1.63911 1.64470 Alpha virt. eigenvalues -- 1.67501 1.68582 1.74922 1.77882 1.79721 Alpha virt. eigenvalues -- 1.87029 1.90883 1.90894 1.96047 1.99546 Alpha virt. eigenvalues -- 2.03639 2.04428 2.18169 2.18762 2.19941 Alpha virt. eigenvalues -- 2.22814 2.25517 2.30291 2.32201 2.33732 Alpha virt. eigenvalues -- 2.33775 2.37010 2.40578 2.49615 2.61146 Alpha virt. eigenvalues -- 2.62807 2.64523 2.65345 2.66659 2.68735 Alpha virt. eigenvalues -- 2.69707 2.74524 2.75025 2.76269 2.77498 Alpha virt. eigenvalues -- 2.83977 2.84075 2.86585 2.88014 2.89350 Alpha virt. eigenvalues -- 2.94793 2.98137 3.03034 3.05341 3.11224 Alpha virt. eigenvalues -- 3.11717 3.15047 3.15491 3.19327 3.20438 Alpha virt. eigenvalues -- 3.23784 3.26572 3.28630 3.29627 3.30075 Alpha virt. eigenvalues -- 3.30899 3.34521 3.39189 3.39544 3.41659 Alpha virt. eigenvalues -- 3.42875 3.45615 3.46396 3.47521 3.53742 Alpha virt. eigenvalues -- 3.56424 3.57466 3.57692 3.60212 3.62249 Alpha virt. eigenvalues -- 3.62502 3.63563 3.70504 3.74374 3.76107 Alpha virt. eigenvalues -- 3.76428 3.82100 3.82652 3.86299 3.88514 Alpha virt. eigenvalues -- 3.88972 3.93838 3.95651 3.96868 4.01267 Alpha virt. eigenvalues -- 4.16382 4.18091 4.23379 4.45042 4.52432 Alpha virt. eigenvalues -- 4.62690 4.79998 4.82115 5.18452 5.37331 Alpha virt. eigenvalues -- 5.40709 5.82769 7.01749 7.04155 7.19347 Alpha virt. eigenvalues -- 7.29470 7.51985 23.61654 23.95596 23.99538 Alpha virt. eigenvalues -- 24.03289 24.09766 24.10796 24.14581 50.01081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.408639 -0.342376 -0.315625 0.023796 -1.351968 -0.278072 2 C -0.342376 6.249079 0.665772 -0.124528 -0.342376 0.220652 3 O -0.315625 0.665772 8.309631 0.188121 -0.315625 0.019060 4 C 0.023796 -0.124528 0.188121 4.825753 0.023796 -0.016378 5 C -1.351968 -0.342376 -0.315625 0.023796 7.408639 0.176195 6 C -0.278072 0.220652 0.019060 -0.016378 0.176195 5.178081 7 C 0.252989 -0.474260 -0.032388 0.013324 0.252989 0.293168 8 C 0.176195 0.220652 0.019060 -0.016378 -0.278072 0.175696 9 H 0.455268 -0.091695 0.003060 -0.000421 0.036527 -0.014738 10 H -0.049323 0.017687 -0.000715 0.000304 -0.017287 0.030535 11 H 0.027185 -0.005487 0.000189 -0.000010 0.027185 -0.072412 12 H -0.017287 0.017687 -0.000715 0.000304 -0.049323 0.424211 13 H 0.036527 -0.091695 0.003060 -0.000421 0.455268 -0.075672 14 H -0.002203 0.014749 -0.049128 0.408638 -0.002203 -0.000117 15 H -0.032405 -0.023993 -0.044699 0.414403 0.060154 -0.004255 16 H 0.060154 -0.023993 -0.044699 0.414403 -0.032405 0.001925 7 8 9 10 11 12 1 C 0.252989 0.176195 0.455268 -0.049323 0.027185 -0.017287 2 C -0.474260 0.220652 -0.091695 0.017687 -0.005487 0.017687 3 O -0.032388 0.019060 0.003060 -0.000715 0.000189 -0.000715 4 C 0.013324 -0.016378 -0.000421 0.000304 -0.000010 0.000304 5 C 0.252989 -0.278072 0.036527 -0.017287 0.027185 -0.049323 6 C 0.293168 0.175696 -0.014738 0.030535 -0.072412 0.424211 7 C 5.178467 0.293168 0.029761 -0.072052 0.432244 -0.072052 8 C 0.293168 5.178081 -0.075672 0.424211 -0.072412 0.030535 9 H 0.029761 -0.075672 0.574589 -0.006286 -0.000405 0.000120 10 H -0.072052 0.424211 -0.006286 0.594711 -0.005688 -0.000481 11 H 0.432244 -0.072412 -0.000405 -0.005688 0.592858 -0.005688 12 H -0.072052 0.030535 0.000120 -0.000481 -0.005688 0.594711 13 H 0.029761 -0.014738 -0.000387 0.000120 -0.000405 -0.006286 14 H -0.000186 -0.000117 -0.000322 -0.000002 0.000000 -0.000002 15 H 0.001830 0.001925 0.000417 -0.000014 -0.000001 0.000077 16 H 0.001830 -0.004255 -0.000493 0.000077 -0.000001 -0.000014 13 14 15 16 1 C 0.036527 -0.002203 -0.032405 0.060154 2 C -0.091695 0.014749 -0.023993 -0.023993 3 O 0.003060 -0.049128 -0.044699 -0.044699 4 C -0.000421 0.408638 0.414403 0.414403 5 C 0.455268 -0.002203 0.060154 -0.032405 6 C -0.075672 -0.000117 -0.004255 0.001925 7 C 0.029761 -0.000186 0.001830 0.001830 8 C -0.014738 -0.000117 0.001925 -0.004255 9 H -0.000387 -0.000322 0.000417 -0.000493 10 H 0.000120 -0.000002 -0.000014 0.000077 11 H -0.000405 0.000000 -0.000001 -0.000001 12 H -0.006286 -0.000002 0.000077 -0.000014 13 H 0.574589 -0.000322 -0.000493 0.000417 14 H -0.000322 0.567148 -0.030482 -0.030482 15 H -0.000493 -0.030482 0.587008 -0.046791 16 H 0.000417 -0.030482 -0.046791 0.587008 Mulliken charges: 1 1 C -0.051494 2 C 0.114126 3 O -0.404360 4 C -0.154705 5 C -0.051494 6 C -0.057878 7 C -0.128593 8 C -0.057878 9 H 0.090678 10 H 0.084201 11 H 0.082846 12 H 0.084201 13 H 0.090678 14 H 0.125031 15 H 0.117320 16 H 0.117320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039184 2 C 0.114126 3 O -0.404360 4 C 0.204966 5 C 0.039184 6 C 0.026323 7 C -0.045747 8 C 0.026323 Electronic spatial extent (au): = 968.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2896 Y= -0.2344 Z= 0.0000 Tot= 1.3108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0084 YY= -43.8712 ZZ= -43.6117 XY= -3.7377 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8446 YY= 2.2925 ZZ= 2.5521 XY= -3.7377 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6254 YYY= 7.4559 ZZZ= 0.0000 XYY= -7.9455 XXY= 8.9188 XXZ= 0.0000 XZZ= 0.5789 YZZ= -0.0432 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8792 YYYY= -806.1719 ZZZZ= -291.9478 XXXY= 75.9942 XXXZ= 0.0000 YYYX= 51.7743 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7611 XXZZ= -79.9831 YYZZ= -191.0281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.0856 N-N= 3.457518451398D+02 E-N=-1.499098353685D+03 KE= 3.454278916688D+02 Symmetry A' KE= 2.579889673727D+02 Symmetry A" KE= 8.743892429614D+01 B after Tr= 0.008454 -0.000354 0.004856 Rot= 0.999997 0.001148 -0.000014 -0.002000 Ang= 0.26 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,2,B4,1,A3,3,D2,0 C,5,B5,2,A4,4,D3,0 C,6,B6,5,A5,4,D4,0 C,1,B7,2,A6,7,D5,0 H,1,B8,2,A7,8,D6,0 H,8,B9,1,A8,7,D7,0 H,7,B10,6,A9,8,D8,0 H,6,B11,5,A10,7,D9,0 H,5,B12,2,A11,6,D10,0 H,4,B13,3,A12,13,D11,0 H,4,B14,3,A13,14,D12,0 H,4,B15,3,A14,14,D13,0 Variables: B1=1.39184667 B2=1.38122986 B3=1.42708401 B4=1.39184667 B5=1.39111272 B6=1.39172487 B7=1.39111272 B8=1.08339618 B9=1.08372301 B10=1.08323163 B11=1.08372301 B12=1.08339618 B13=1.08893904 B14=1.09491159 B15=1.09491159 A1=119.81379576 A2=114.57213107 A3=120.31886687 A4=119.68607582 A5=120.29464981 A6=119.68607582 A7=119.19593021 A8=119.65113287 A9=120.1397662 A10=119.65113287 A11=119.19593021 A12=106.54230951 A13=111.09612864 A14=111.09612864 D1=-91.32614841 D2=177.33412389 D3=-145.08406847 D4=-45.14791187 D5=0.00293912 D6=179.11997643 D7=179.62147713 D8=-179.56385404 D9=-179.62147713 D10=-179.11997643 D11=-122.64891967 D12=119.17499932 D13=-119.17499932 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\14-Ja n-2018\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity FREQ\\Anisole (90 °)\\0,1\C,-0.0106399774,-0.0622235532,- 0.0068133909\C,-0.0111798283,-0.0555877737,1.3850173548\O,1.1858859671 ,-0.0013043873,2.071954567\C,1.7404919514,-1.2748001418,2.399352703\C, -1.2129257951,-0.0474908798,2.087141433\C,-2.4174586162,-0.0503347103, 1.3912339706\C,-2.424209232,-0.0613408244,-0.000431003\C,-1.2189043828 ,-0.0650216572,-0.6962217589\H,0.9352171603,-0.0505983653,-0.534986106 4\H,-1.2178310635,-0.0638696174,-1.7799436299\H,-3.3636010896,-0.05988 74904,-0.539811751\H,-3.3528070894,-0.0377078646,1.9384262305\H,-1.192 1286352,-0.0245301125,3.1700946031\H,2.6702634264,-1.0804316908,2.9318 319516\H,1.0634740304,-1.8457506156,3.0431645392\H,1.9516968779,-1.856 6347971,1.4961958495\\Version=EM64L-G09RevD.01\State=1-A'\HF=-346.8724 691\RMSD=4.913e-09\RMSF=9.523e-06\Dipole=-0.0806301,-0.5075597,-0.0427 243\Quadrupole=1.7461084,-3.6129058,1.8667975,-2.4172635,-0.0698738,-1 .3491503\PG=CS [SG(C3H2O1),X(C4H6)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 17 minutes 25.3 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 20:59:27 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200462/Gau-19074.chk" --------------- Anisole (90 °) --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.011689252,-0.0630035158,-0.0074103651 C,0,-0.0122291029,-0.0563677364,1.3844203806 O,0,1.1848366924,-0.00208435,2.0713575928 C,0,1.7394426767,-1.2755801045,2.3987557288 C,0,-1.2139750697,-0.0482708425,2.0865444588 C,0,-2.4185078908,-0.051114673,1.3906369963 C,0,-2.4252585066,-0.0621207871,-0.0010279772 C,0,-1.2199536574,-0.0658016199,-0.6968187331 H,0,0.9341678857,-0.0513783279,-0.5355830806 H,0,-1.2188803381,-0.06464958,-1.7805406041 H,0,-3.3646503643,-0.0606674531,-0.5404087252 H,0,-3.353856364,-0.0384878273,1.9378292563 H,0,-1.1931779098,-0.0253100751,3.1694976289 H,0,2.6692141517,-1.0812116535,2.9312349774 H,0,1.0624247558,-1.8465305783,3.042567565 H,0,1.9506476032,-1.8574147598,1.4955988753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3911 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3812 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3918 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4271 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3911 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3917 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3917 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 119.6861 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.1959 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 121.112 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8138 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.3189 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.8138 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.5721 calculate D2E/DX2 analytically ! ! A8 A(3,4,14) 106.5423 calculate D2E/DX2 analytically ! ! A9 A(3,4,15) 111.0961 calculate D2E/DX2 analytically ! ! A10 A(3,4,16) 111.0961 calculate D2E/DX2 analytically ! ! A11 A(14,4,15) 109.4814 calculate D2E/DX2 analytically ! ! A12 A(14,4,16) 109.4814 calculate D2E/DX2 analytically ! ! A13 A(15,4,16) 109.0987 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 119.6861 calculate D2E/DX2 analytically ! ! A15 A(2,5,13) 119.1959 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 121.112 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.2946 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.6511 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 120.0531 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.719 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 120.1398 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.1398 calculate D2E/DX2 analytically ! ! A23 A(1,8,7) 120.2946 calculate D2E/DX2 analytically ! ! A24 A(1,8,10) 119.6511 calculate D2E/DX2 analytically ! ! A25 A(7,8,10) 120.0531 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -177.5374 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) -0.2033 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 1.5825 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) 178.9167 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,7) -0.0059 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 179.6156 calculate D2E/DX2 analytically ! ! D7 D(9,1,8,7) -179.1086 calculate D2E/DX2 analytically ! ! D8 D(9,1,8,10) 0.5129 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -91.3261 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,4) 91.3261 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 0.2033 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,13) -178.9167 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,6) 177.5374 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,13) -1.5825 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,15) -60.825 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,16) 60.825 calculate D2E/DX2 analytically ! ! D18 D(2,5,6,7) 0.0059 calculate D2E/DX2 analytically ! ! D19 D(2,5,6,12) -179.6156 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) 179.1086 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) -0.5129 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.2132 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,11) -179.7771 calculate D2E/DX2 analytically ! ! D24 D(12,6,7,8) 179.4067 calculate D2E/DX2 analytically ! ! D25 D(12,6,7,11) -0.1571 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,1) 0.2132 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,10) -179.4067 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,1) 179.7771 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,10) 0.1571 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011689 -0.063004 -0.007410 2 6 0 -0.012229 -0.056368 1.384420 3 8 0 1.184837 -0.002084 2.071358 4 6 0 1.739443 -1.275580 2.398756 5 6 0 -1.213975 -0.048271 2.086544 6 6 0 -2.418508 -0.051115 1.390637 7 6 0 -2.425259 -0.062121 -0.001028 8 6 0 -1.219954 -0.065802 -0.696819 9 1 0 0.934168 -0.051378 -0.535583 10 1 0 -1.218880 -0.064650 -1.780541 11 1 0 -3.364650 -0.060667 -0.540409 12 1 0 -3.353856 -0.038488 1.937829 13 1 0 -1.193178 -0.025310 3.169498 14 1 0 2.669214 -1.081212 2.931235 15 1 0 1.062425 -1.846531 3.042568 16 1 0 1.950648 -1.857415 1.495599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391847 0.000000 3 O 2.399304 1.381230 0.000000 4 C 3.213478 2.362987 1.427084 0.000000 5 C 2.414613 1.391847 2.399304 3.213478 0.000000 6 C 2.783425 2.406293 3.667407 4.450188 1.391113 7 C 2.413578 2.782483 4.163073 4.957437 2.413578 8 C 1.391113 2.406293 3.667407 4.450188 2.783425 9 H 1.083396 2.140585 2.619428 3.279860 3.389702 10 H 2.145065 3.387190 4.540803 5.261611 3.867123 11 H 3.395061 3.865710 5.246197 6.013856 3.395061 12 H 3.867123 3.387190 4.540803 5.261611 2.145065 13 H 3.389702 2.140585 2.619428 3.279860 1.083396 14 H 4.106048 3.260840 2.026643 1.088939 4.106048 15 H 3.692838 2.666274 2.088113 1.094912 3.054458 16 H 3.054458 2.666274 2.088113 1.094912 3.692838 6 7 8 9 10 6 C 0.000000 7 C 1.391725 0.000000 8 C 2.407118 1.391725 0.000000 9 H 3.866621 3.401707 2.160195 0.000000 10 H 3.390525 2.149888 1.083723 2.487109 0.000000 11 H 2.150399 1.083232 2.150399 4.298831 2.478361 12 H 1.083723 2.149888 3.390525 4.950261 4.287783 13 H 2.160195 3.401707 3.866621 4.272459 4.950261 14 H 5.414744 5.965766 5.414744 4.011206 6.192859 15 H 4.250798 4.961001 4.728981 4.005269 5.625107 16 H 4.728981 4.961001 4.250798 2.901844 4.898265 11 12 13 14 15 11 H 0.000000 12 H 2.478361 0.000000 13 H 4.298831 2.487109 0.000000 14 H 7.035719 6.192859 4.011206 0.000000 15 H 5.968754 4.898265 2.901844 1.783222 0.000000 16 H 5.968754 5.625107 4.005269 1.783222 1.783864 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199492 -0.181925 1.207306 2 6 0 0.197357 0.510638 0.000000 3 8 0 0.248843 1.890908 0.000000 4 6 0 -1.025980 2.532309 0.000000 5 6 0 0.199492 -0.181925 -1.207306 6 6 0 0.199492 -1.573033 -1.203559 7 6 0 0.197247 -2.271845 0.000000 8 6 0 0.199492 -1.573033 1.203559 9 1 0 0.215656 0.375379 2.136229 10 1 0 0.207474 -2.111705 2.143891 11 1 0 0.200897 -3.355070 0.000000 12 1 0 0.207474 -2.111705 -2.143891 13 1 0 0.215656 0.375379 -2.136229 14 1 0 -0.833781 3.604153 0.000000 15 1 0 -1.601841 2.264593 -0.891932 16 1 0 -1.601841 2.264593 0.891932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8434755 1.5507405 1.2597291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A' symmetry. There are 110 symmetry adapted cartesian basis functions of A" symmetry. There are 158 symmetry adapted basis functions of A' symmetry. There are 106 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7518451398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.66D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/200462/Gau-19074.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -346.872469092 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 264 NOA= 29 NOB= 29 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.16526180D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.89D-14 2.78D-09 XBig12= 1.15D+02 6.52D+00. AX will form 36 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 36 vectors produced by pass 1 Test12= 1.89D-14 2.78D-09 XBig12= 3.40D+01 1.26D+00. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 36 vectors produced by pass 2 Test12= 1.89D-14 2.78D-09 XBig12= 3.85D-01 1.03D-01. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 36 vectors produced by pass 3 Test12= 1.89D-14 2.78D-09 XBig12= 2.27D-03 5.15D-03. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 36 vectors produced by pass 4 Test12= 1.89D-14 2.78D-09 XBig12= 1.08D-05 2.93D-04. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 36 vectors produced by pass 5 Test12= 1.89D-14 2.78D-09 XBig12= 2.01D-08 1.34D-05. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 18 vectors produced by pass 6 Test12= 1.89D-14 2.78D-09 XBig12= 2.91D-11 5.16D-07. 8 vectors produced by pass 7 Test12= 1.89D-14 2.78D-09 XBig12= 3.10D-13 1.67D-07. 3 vectors produced by pass 8 Test12= 1.89D-14 2.78D-09 XBig12= 5.30D-15 2.10D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 2.78D-09 XBig12= 1.18D-15 9.40D-09. 3 vectors produced by pass 10 Test12= 1.89D-14 2.78D-09 XBig12= 5.71D-16 7.48D-09. 3 vectors produced by pass 11 Test12= 1.89D-14 2.78D-09 XBig12= 1.19D-15 9.97D-09. 3 vectors produced by pass 12 Test12= 1.89D-14 2.78D-09 XBig12= 9.17D-16 4.45D-09. 3 vectors produced by pass 13 Test12= 1.89D-14 2.78D-09 XBig12= 2.26D-15 1.48D-08. 1 vectors produced by pass 14 Test12= 1.89D-14 2.78D-09 XBig12= 1.49D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 261 with 36 vectors. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 85.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14058 -10.22954 -10.22089 -10.17948 -10.17945 Alpha occ. eigenvalues -- -10.17566 -10.17566 -10.17522 -1.05540 -0.86007 Alpha occ. eigenvalues -- -0.75609 -0.75578 -0.69270 -0.61893 -0.59723 Alpha occ. eigenvalues -- -0.53493 -0.49172 -0.48191 -0.46429 -0.44809 Alpha occ. eigenvalues -- -0.43760 -0.42860 -0.38372 -0.36981 -0.36036 Alpha occ. eigenvalues -- -0.34599 -0.28058 -0.26201 -0.24988 Alpha virt. eigenvalues -- -0.01936 -0.01414 0.00280 0.01625 0.02202 Alpha virt. eigenvalues -- 0.03416 0.04255 0.04494 0.04762 0.06181 Alpha virt. eigenvalues -- 0.07250 0.07494 0.08791 0.08990 0.10862 Alpha virt. eigenvalues -- 0.12061 0.12253 0.12352 0.12789 0.14357 Alpha virt. eigenvalues -- 0.14548 0.15093 0.15999 0.16001 0.17175 Alpha virt. eigenvalues -- 0.17543 0.17666 0.19804 0.20003 0.20107 Alpha virt. eigenvalues -- 0.20548 0.20681 0.21682 0.22338 0.22882 Alpha virt. eigenvalues -- 0.23370 0.23998 0.24119 0.26197 0.26303 Alpha virt. eigenvalues -- 0.27522 0.30095 0.31764 0.33118 0.33943 Alpha virt. eigenvalues -- 0.33963 0.35285 0.36417 0.38290 0.43004 Alpha virt. eigenvalues -- 0.44272 0.45142 0.47470 0.48930 0.50453 Alpha virt. eigenvalues -- 0.50910 0.50990 0.51937 0.51946 0.54759 Alpha virt. eigenvalues -- 0.54851 0.56670 0.57134 0.58494 0.59248 Alpha virt. eigenvalues -- 0.61070 0.61788 0.63225 0.63344 0.64252 Alpha virt. eigenvalues -- 0.64430 0.65338 0.67843 0.69259 0.70174 Alpha virt. eigenvalues -- 0.71059 0.74588 0.75239 0.76288 0.76552 Alpha virt. eigenvalues -- 0.77431 0.77596 0.80107 0.81117 0.82820 Alpha virt. eigenvalues -- 0.83103 0.84189 0.84273 0.87016 0.88437 Alpha virt. eigenvalues -- 0.89477 0.91310 1.00039 1.00459 1.02085 Alpha virt. eigenvalues -- 1.07609 1.10004 1.11082 1.13563 1.13815 Alpha virt. eigenvalues -- 1.14534 1.17801 1.23221 1.24088 1.25673 Alpha virt. eigenvalues -- 1.25999 1.26532 1.29853 1.31278 1.32307 Alpha virt. eigenvalues -- 1.33351 1.33736 1.35502 1.35646 1.39171 Alpha virt. eigenvalues -- 1.44430 1.48136 1.50563 1.51753 1.53651 Alpha virt. eigenvalues -- 1.54460 1.56256 1.58355 1.63911 1.64470 Alpha virt. eigenvalues -- 1.67501 1.68582 1.74922 1.77882 1.79721 Alpha virt. eigenvalues -- 1.87029 1.90883 1.90894 1.96047 1.99546 Alpha virt. eigenvalues -- 2.03639 2.04428 2.18169 2.18762 2.19941 Alpha virt. eigenvalues -- 2.22814 2.25517 2.30291 2.32201 2.33732 Alpha virt. eigenvalues -- 2.33775 2.37010 2.40578 2.49615 2.61146 Alpha virt. eigenvalues -- 2.62807 2.64523 2.65345 2.66659 2.68735 Alpha virt. eigenvalues -- 2.69707 2.74524 2.75025 2.76269 2.77498 Alpha virt. eigenvalues -- 2.83977 2.84075 2.86585 2.88014 2.89350 Alpha virt. eigenvalues -- 2.94793 2.98137 3.03034 3.05341 3.11224 Alpha virt. eigenvalues -- 3.11717 3.15047 3.15491 3.19327 3.20438 Alpha virt. eigenvalues -- 3.23784 3.26572 3.28630 3.29627 3.30075 Alpha virt. eigenvalues -- 3.30899 3.34521 3.39189 3.39544 3.41659 Alpha virt. eigenvalues -- 3.42875 3.45615 3.46396 3.47521 3.53742 Alpha virt. eigenvalues -- 3.56424 3.57466 3.57692 3.60212 3.62249 Alpha virt. eigenvalues -- 3.62502 3.63563 3.70504 3.74374 3.76107 Alpha virt. eigenvalues -- 3.76428 3.82100 3.82652 3.86299 3.88514 Alpha virt. eigenvalues -- 3.88972 3.93838 3.95651 3.96868 4.01267 Alpha virt. eigenvalues -- 4.16382 4.18091 4.23379 4.45042 4.52432 Alpha virt. eigenvalues -- 4.62690 4.79998 4.82115 5.18452 5.37331 Alpha virt. eigenvalues -- 5.40709 5.82769 7.01749 7.04155 7.19347 Alpha virt. eigenvalues -- 7.29470 7.51985 23.61654 23.95596 23.99538 Alpha virt. eigenvalues -- 24.03289 24.09766 24.10796 24.14581 50.01081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.408639 -0.342376 -0.315625 0.023796 -1.351968 -0.278072 2 C -0.342376 6.249080 0.665772 -0.124528 -0.342376 0.220652 3 O -0.315625 0.665772 8.309631 0.188121 -0.315625 0.019060 4 C 0.023796 -0.124528 0.188121 4.825753 0.023796 -0.016378 5 C -1.351968 -0.342376 -0.315625 0.023796 7.408639 0.176195 6 C -0.278072 0.220652 0.019060 -0.016378 0.176195 5.178081 7 C 0.252989 -0.474260 -0.032388 0.013324 0.252989 0.293168 8 C 0.176195 0.220652 0.019060 -0.016378 -0.278072 0.175696 9 H 0.455268 -0.091695 0.003060 -0.000421 0.036527 -0.014738 10 H -0.049323 0.017687 -0.000715 0.000304 -0.017287 0.030535 11 H 0.027185 -0.005487 0.000189 -0.000010 0.027185 -0.072412 12 H -0.017287 0.017687 -0.000715 0.000304 -0.049323 0.424211 13 H 0.036527 -0.091695 0.003060 -0.000421 0.455268 -0.075672 14 H -0.002203 0.014749 -0.049128 0.408638 -0.002203 -0.000117 15 H -0.032405 -0.023993 -0.044699 0.414403 0.060154 -0.004255 16 H 0.060154 -0.023993 -0.044699 0.414403 -0.032405 0.001925 7 8 9 10 11 12 1 C 0.252989 0.176195 0.455268 -0.049323 0.027185 -0.017287 2 C -0.474260 0.220652 -0.091695 0.017687 -0.005487 0.017687 3 O -0.032388 0.019060 0.003060 -0.000715 0.000189 -0.000715 4 C 0.013324 -0.016378 -0.000421 0.000304 -0.000010 0.000304 5 C 0.252989 -0.278072 0.036527 -0.017287 0.027185 -0.049323 6 C 0.293168 0.175696 -0.014738 0.030535 -0.072412 0.424211 7 C 5.178467 0.293168 0.029761 -0.072052 0.432244 -0.072052 8 C 0.293168 5.178081 -0.075672 0.424211 -0.072412 0.030535 9 H 0.029761 -0.075672 0.574589 -0.006286 -0.000405 0.000120 10 H -0.072052 0.424211 -0.006286 0.594711 -0.005688 -0.000481 11 H 0.432244 -0.072412 -0.000405 -0.005688 0.592858 -0.005688 12 H -0.072052 0.030535 0.000120 -0.000481 -0.005688 0.594711 13 H 0.029761 -0.014738 -0.000387 0.000120 -0.000405 -0.006286 14 H -0.000186 -0.000117 -0.000322 -0.000002 0.000000 -0.000002 15 H 0.001830 0.001925 0.000417 -0.000014 -0.000001 0.000077 16 H 0.001830 -0.004255 -0.000493 0.000077 -0.000001 -0.000014 13 14 15 16 1 C 0.036527 -0.002203 -0.032405 0.060154 2 C -0.091695 0.014749 -0.023993 -0.023993 3 O 0.003060 -0.049128 -0.044699 -0.044699 4 C -0.000421 0.408638 0.414403 0.414403 5 C 0.455268 -0.002203 0.060154 -0.032405 6 C -0.075672 -0.000117 -0.004255 0.001925 7 C 0.029761 -0.000186 0.001830 0.001830 8 C -0.014738 -0.000117 0.001925 -0.004255 9 H -0.000387 -0.000322 0.000417 -0.000493 10 H 0.000120 -0.000002 -0.000014 0.000077 11 H -0.000405 0.000000 -0.000001 -0.000001 12 H -0.006286 -0.000002 0.000077 -0.000014 13 H 0.574589 -0.000322 -0.000493 0.000417 14 H -0.000322 0.567148 -0.030482 -0.030482 15 H -0.000493 -0.030482 0.587007 -0.046791 16 H 0.000417 -0.030482 -0.046791 0.587007 Mulliken charges: 1 1 C -0.051494 2 C 0.114126 3 O -0.404360 4 C -0.154705 5 C -0.051494 6 C -0.057878 7 C -0.128593 8 C -0.057878 9 H 0.090678 10 H 0.084201 11 H 0.082846 12 H 0.084201 13 H 0.090678 14 H 0.125031 15 H 0.117320 16 H 0.117320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039184 2 C 0.114126 3 O -0.404360 4 C 0.204966 5 C 0.039184 6 C 0.026323 7 C -0.045747 8 C 0.026323 APT charges: 1 1 C -0.111990 2 C 0.503452 3 O -0.833537 4 C 0.512874 5 C -0.111990 6 C 0.007554 7 C -0.077581 8 C 0.007554 9 H 0.048631 10 H 0.029671 11 H 0.033585 12 H 0.029671 13 H 0.048631 14 H -0.017113 15 H -0.034705 16 H -0.034705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063360 2 C 0.503452 3 O -0.833537 4 C 0.426352 5 C -0.063360 6 C 0.037225 7 C -0.043997 8 C 0.037225 Electronic spatial extent (au): = 968.8415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2896 Y= -0.2344 Z= 0.0000 Tot= 1.3108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0084 YY= -43.8712 ZZ= -43.6117 XY= -3.7377 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8446 YY= 2.2925 ZZ= 2.5521 XY= -3.7377 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6254 YYY= 7.4560 ZZZ= 0.0000 XYY= -7.9455 XXY= 8.9188 XXZ= 0.0000 XZZ= 0.5789 YZZ= -0.0432 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8792 YYYY= -806.1719 ZZZZ= -291.9478 XXXY= 75.9942 XXXZ= 0.0000 YYYX= 51.7743 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7611 XXZZ= -79.9831 YYZZ= -191.0281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.0856 N-N= 3.457518451398D+02 E-N=-1.499098352109D+03 KE= 3.454278915499D+02 Symmetry A' KE= 2.579889674452D+02 Symmetry A" KE= 8.743892410473D+01 Exact polarizability: 57.542 -6.305 108.021 0.000 0.000 90.768 Approx polarizability: 86.200 -2.406 159.276 0.000 0.000 149.686 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -34.3597 -8.8865 0.0003 0.0005 0.0007 4.6794 Low frequencies --- 14.3866 150.7562 166.3522 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.1688254 8.5575689 91.1636509 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- -33.4579 150.7520 166.3487 Red. masses -- 2.9296 3.3353 1.0546 Frc consts -- 0.0019 0.0447 0.0172 IR Inten -- 3.7270 2.4824 0.3675 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.05 -0.15 -0.04 0.00 0.00 0.02 -0.02 2 6 0.00 0.00 0.08 -0.18 -0.04 0.00 0.00 0.00 -0.03 3 8 0.00 0.00 0.18 -0.02 -0.04 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.27 0.13 0.25 0.00 0.00 0.00 0.03 5 6 -0.09 0.05 0.05 -0.15 -0.04 0.00 0.00 -0.02 -0.02 6 6 -0.09 0.05 -0.01 0.06 -0.04 0.00 0.00 -0.02 0.01 7 6 0.00 0.00 -0.04 0.20 -0.05 0.00 0.00 0.00 0.02 8 6 0.09 -0.05 -0.01 0.06 -0.04 0.00 0.00 0.02 0.01 9 1 0.15 -0.08 0.07 -0.20 -0.04 0.00 0.00 0.03 -0.03 10 1 0.16 -0.09 -0.03 0.13 -0.04 0.00 0.00 0.03 0.02 11 1 0.00 0.00 -0.08 0.41 -0.05 0.00 0.00 0.00 0.04 12 1 -0.16 0.09 -0.03 0.13 -0.04 0.00 0.00 -0.03 0.02 13 1 -0.15 0.08 0.07 -0.20 -0.04 0.00 0.00 -0.03 -0.03 14 1 0.00 0.00 -0.19 0.39 0.20 0.00 0.00 0.00 0.62 15 1 0.31 0.02 -0.48 0.06 0.39 0.00 0.20 0.46 -0.24 16 1 -0.31 -0.02 -0.48 0.06 0.39 0.00 -0.20 -0.46 -0.24 4 5 6 A' A" A" Frequencies -- 324.3651 407.3913 424.3076 Red. masses -- 3.5390 5.2095 2.9273 Frc consts -- 0.2194 0.5094 0.3105 IR Inten -- 1.0709 4.0292 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.05 0.01 0.02 0.07 -0.22 -0.21 0.00 -0.01 2 6 0.02 0.01 0.00 0.00 0.00 -0.22 0.00 0.00 -0.01 3 8 0.18 -0.01 0.00 0.00 0.00 0.37 0.00 0.00 0.02 4 6 0.08 -0.24 0.00 0.00 0.00 0.06 0.00 0.00 0.01 5 6 -0.18 0.05 -0.01 -0.02 -0.07 -0.22 0.21 0.00 -0.01 6 6 -0.06 0.06 -0.01 0.02 -0.11 0.02 -0.21 -0.01 0.00 7 6 0.17 0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.01 8 6 -0.06 0.06 0.01 -0.02 0.11 0.02 0.21 0.01 0.00 9 1 -0.30 0.07 0.00 0.04 0.25 -0.33 -0.45 0.01 -0.01 10 1 -0.09 0.05 0.00 -0.05 0.25 0.10 0.46 0.02 0.00 11 1 0.41 0.08 0.00 0.00 0.00 0.18 0.00 0.00 0.01 12 1 -0.09 0.05 0.00 0.05 -0.25 0.10 -0.46 -0.02 0.00 13 1 -0.30 0.07 0.00 -0.04 -0.25 -0.33 0.45 -0.01 -0.01 14 1 -0.17 -0.19 0.00 0.00 0.00 -0.17 0.00 0.00 -0.01 15 1 0.13 -0.38 0.01 0.12 -0.20 0.04 0.01 -0.01 0.01 16 1 0.13 -0.38 -0.01 -0.12 0.20 0.04 -0.01 0.01 0.01 7 8 9 A' A' A" Frequencies -- 506.5346 579.3905 632.0195 Red. masses -- 4.7447 3.0478 6.4836 Frc consts -- 0.7173 0.6028 1.5259 IR Inten -- 11.0295 10.8592 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.09 0.08 0.01 0.06 0.00 0.25 0.18 2 6 0.22 0.15 0.00 0.19 -0.10 0.00 0.00 0.00 0.13 3 8 0.04 0.25 0.00 -0.12 -0.14 0.00 0.00 0.00 0.08 4 6 -0.11 0.11 0.00 -0.02 0.04 0.00 0.00 0.00 0.01 5 6 0.00 -0.06 0.09 0.08 0.01 -0.06 0.00 -0.25 0.18 6 6 -0.10 -0.10 0.09 -0.11 0.03 -0.06 0.00 -0.27 -0.25 7 6 0.15 -0.23 0.00 0.16 0.12 0.00 0.00 0.00 -0.13 8 6 -0.10 -0.10 -0.09 -0.11 0.03 0.06 0.00 0.27 -0.25 9 1 -0.26 -0.22 0.01 -0.25 0.09 0.01 -0.01 0.11 0.26 10 1 -0.36 0.01 -0.02 -0.50 -0.05 0.02 0.00 0.15 -0.32 11 1 0.20 -0.23 0.00 0.10 0.12 0.00 0.00 0.00 0.31 12 1 -0.36 0.01 0.02 -0.50 -0.05 -0.02 0.00 -0.15 -0.32 13 1 -0.26 -0.22 -0.01 -0.25 0.09 -0.01 0.01 -0.11 0.26 14 1 -0.26 0.13 0.00 0.25 0.00 0.00 0.00 0.00 -0.01 15 1 -0.06 0.01 0.00 -0.08 0.20 -0.01 0.04 -0.03 0.00 16 1 -0.06 0.01 0.00 -0.08 0.20 0.01 -0.04 0.03 0.00 10 11 12 A' A' A' Frequencies -- 708.4636 782.2512 807.6665 Red. masses -- 1.7431 2.3848 3.1981 Frc consts -- 0.5155 0.8598 1.2291 IR Inten -- 41.6167 16.3201 26.5592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.01 -0.07 -0.04 0.08 -0.03 0.05 -0.12 2 6 0.10 -0.01 0.00 0.20 -0.04 0.00 0.17 0.04 0.00 3 8 -0.01 0.00 0.00 0.02 0.05 0.00 -0.11 -0.15 0.00 4 6 0.00 0.00 0.00 -0.08 0.06 0.00 0.05 -0.05 0.00 5 6 -0.07 0.00 -0.01 -0.07 -0.04 -0.08 -0.03 0.05 0.12 6 6 0.14 0.00 0.00 -0.01 -0.05 -0.09 -0.01 0.09 0.15 7 6 -0.08 0.01 0.00 -0.12 0.08 0.00 -0.09 -0.11 0.00 8 6 0.14 0.00 0.00 -0.01 -0.05 0.09 -0.01 0.09 -0.15 9 1 -0.52 0.00 0.01 0.00 0.01 0.06 -0.10 -0.01 -0.08 10 1 -0.15 -0.01 0.00 0.49 -0.17 0.03 0.35 0.26 -0.05 11 1 -0.59 0.01 0.00 0.54 0.08 0.00 0.48 -0.11 0.00 12 1 -0.15 -0.01 0.00 0.49 -0.17 -0.03 0.35 0.26 0.05 13 1 -0.52 0.00 -0.01 0.00 0.01 -0.06 -0.10 -0.01 0.08 14 1 0.02 0.00 0.00 -0.07 0.06 0.00 0.33 -0.10 0.00 15 1 -0.01 0.02 0.00 -0.06 0.06 0.00 -0.01 0.11 -0.01 16 1 -0.01 0.02 0.00 -0.06 0.06 0.00 -0.01 0.11 0.01 13 14 15 A" A' A" Frequencies -- 839.2230 924.4631 971.3275 Red. masses -- 1.2433 1.5646 1.3652 Frc consts -- 0.5159 0.7878 0.7589 IR Inten -- 0.0197 3.7794 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 2 6 0.00 0.00 0.00 0.12 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 5 6 0.08 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 6 6 0.07 0.00 0.00 0.01 0.01 0.01 -0.10 0.00 0.00 7 6 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 0.01 0.01 -0.01 0.10 0.00 0.00 9 1 0.54 0.00 -0.01 0.57 0.01 -0.02 0.45 0.01 -0.01 10 1 0.45 0.00 0.00 -0.02 0.02 0.00 -0.53 -0.01 0.00 11 1 0.00 0.00 0.00 -0.54 -0.01 0.00 0.00 0.00 -0.01 12 1 -0.45 0.00 0.00 -0.02 0.02 0.00 0.53 0.01 0.00 13 1 -0.54 0.00 -0.01 0.57 0.01 0.02 -0.45 -0.01 -0.01 14 1 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 0.05 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.04 0.05 0.01 0.00 0.00 0.00 16 17 18 A' A' A' Frequencies -- 991.7260 1017.7959 1037.3707 Red. masses -- 1.2980 6.4130 4.7435 Frc consts -- 0.7522 3.9141 3.0076 IR Inten -- 0.2329 14.2526 31.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 0.19 0.32 0.02 0.03 0.17 2 6 0.00 0.00 0.00 0.02 0.06 0.00 -0.03 -0.12 0.00 3 8 -0.01 0.01 0.00 -0.15 0.07 0.00 0.21 -0.11 0.00 4 6 0.01 -0.01 0.00 0.17 -0.09 0.00 -0.23 0.13 0.00 5 6 0.03 0.00 0.00 -0.01 0.19 -0.32 0.02 0.03 -0.17 6 6 -0.08 0.00 0.00 0.00 -0.02 -0.04 0.00 0.08 0.23 7 6 0.10 0.00 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 8 6 -0.08 0.00 0.00 0.00 -0.02 0.04 0.00 0.08 -0.23 9 1 -0.24 -0.01 0.01 0.07 0.16 0.35 -0.09 -0.22 0.32 10 1 0.51 -0.01 0.00 -0.03 0.00 0.08 0.02 -0.12 -0.35 11 1 -0.58 0.00 0.00 0.02 -0.39 0.00 -0.01 -0.02 0.00 12 1 0.51 -0.01 0.00 -0.03 0.00 -0.08 0.02 -0.12 0.35 13 1 -0.24 -0.01 -0.01 0.07 0.16 -0.35 -0.09 -0.22 -0.32 14 1 0.00 0.00 0.00 0.14 -0.08 0.00 -0.19 0.11 0.00 15 1 0.01 -0.01 0.00 0.09 -0.03 0.01 -0.13 0.03 -0.01 16 1 0.01 -0.01 0.00 0.09 -0.03 -0.01 -0.13 0.03 0.01 19 20 21 A' A" A" Frequencies -- 1044.1539 1091.6075 1168.4493 Red. masses -- 2.3408 1.5044 1.2542 Frc consts -- 1.5036 1.0562 1.0088 IR Inten -- 44.8014 7.4668 2.0248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 3 8 -0.13 0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.06 4 6 0.14 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 5 6 -0.01 -0.06 -0.04 0.00 -0.10 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.11 0.00 0.06 0.05 0.00 0.01 -0.01 7 6 0.00 0.16 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 8 6 0.00 -0.01 -0.11 0.00 -0.06 0.05 0.00 -0.01 -0.01 9 1 0.07 -0.42 0.25 -0.02 0.49 -0.18 0.00 0.03 -0.02 10 1 -0.03 -0.30 -0.28 0.01 -0.27 -0.06 0.00 -0.06 -0.03 11 1 0.01 0.18 0.00 0.00 0.00 -0.50 0.00 0.00 0.09 12 1 -0.03 -0.30 0.28 -0.01 0.27 -0.06 0.00 0.06 -0.03 13 1 0.07 -0.42 -0.25 0.02 -0.49 -0.18 0.00 -0.03 -0.02 14 1 0.08 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.28 15 1 0.09 -0.03 0.01 0.01 -0.01 0.00 -0.60 0.23 0.18 16 1 0.09 -0.03 -0.01 -0.01 0.01 0.00 0.60 -0.23 0.18 22 23 24 A" A' A' Frequencies -- 1180.6712 1182.0092 1200.1562 Red. masses -- 1.1440 1.2078 1.4469 Frc consts -- 0.9396 0.9943 1.2279 IR Inten -- 0.0003 21.1193 9.5059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 -0.02 0.01 0.03 -0.01 2 6 0.00 0.00 0.01 0.01 -0.07 0.00 -0.03 0.09 0.00 3 8 0.00 0.00 -0.01 -0.02 0.03 0.00 0.06 0.02 0.00 4 6 0.00 0.00 0.02 0.04 0.02 0.00 -0.09 -0.11 0.00 5 6 0.00 0.00 -0.01 0.00 0.03 0.02 0.01 0.03 0.01 6 6 0.00 0.04 -0.03 0.00 -0.03 0.05 0.00 -0.04 -0.01 7 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 -0.04 -0.03 0.00 -0.03 -0.05 0.00 -0.04 0.01 9 1 0.00 0.14 -0.10 0.00 0.45 -0.27 -0.02 0.07 -0.02 10 1 0.00 -0.39 -0.23 0.00 -0.36 -0.25 0.00 -0.23 -0.10 11 1 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.39 -0.23 0.00 -0.36 0.25 0.00 -0.23 0.10 13 1 0.00 -0.14 -0.10 0.00 0.45 0.27 -0.02 0.07 0.02 14 1 0.00 0.00 -0.04 -0.16 0.05 0.00 0.67 -0.25 0.00 15 1 0.08 -0.03 -0.02 0.03 -0.06 0.02 -0.16 0.35 -0.09 16 1 -0.08 0.03 -0.02 0.03 -0.06 -0.02 -0.16 0.35 0.09 25 26 27 A' A" A" Frequencies -- 1251.4627 1311.9146 1346.1979 Red. masses -- 3.5302 3.5009 1.6804 Frc consts -- 3.2575 3.5501 1.7942 IR Inten -- 165.4500 0.4992 0.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.03 0.00 0.09 -0.10 0.00 0.13 -0.05 2 6 0.01 0.33 0.00 0.00 0.00 0.32 0.00 0.00 -0.04 3 8 0.01 -0.23 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 4 6 -0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.07 0.03 0.00 -0.09 -0.10 0.00 -0.13 -0.05 6 6 0.00 -0.08 -0.06 0.00 0.14 -0.11 0.00 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.12 8 6 0.00 -0.08 0.06 0.00 -0.14 -0.11 0.00 -0.05 0.00 9 1 -0.01 -0.11 0.10 0.00 0.26 -0.21 0.01 -0.47 0.31 10 1 0.00 -0.41 -0.12 0.01 0.46 0.23 0.00 -0.27 -0.13 11 1 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.36 12 1 0.00 -0.41 0.12 -0.01 -0.46 0.23 0.00 0.27 -0.13 13 1 -0.01 -0.11 -0.10 0.00 -0.26 -0.21 -0.01 0.47 0.31 14 1 -0.25 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 15 1 0.16 -0.35 0.03 0.01 0.00 -0.01 0.01 0.01 0.00 16 1 0.16 -0.35 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.00 28 29 30 A' A" A" Frequencies -- 1471.3711 1484.0461 1489.2590 Red. masses -- 1.1687 1.5907 1.2675 Frc consts -- 1.4907 2.0641 1.6563 IR Inten -- 4.8035 0.7381 9.2895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.06 -0.04 0.00 0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.06 3 8 0.02 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 0.07 -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 5 6 0.00 0.03 0.02 0.00 0.06 -0.04 0.00 -0.04 0.02 6 6 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.06 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.06 8 6 0.00 0.00 0.02 0.00 0.10 0.00 0.00 -0.06 0.00 9 1 0.01 -0.11 0.05 0.00 0.06 -0.12 0.01 -0.05 0.09 10 1 0.00 -0.09 -0.03 0.00 -0.23 -0.20 0.00 0.13 0.13 11 1 0.00 -0.02 0.00 0.00 0.00 -0.47 0.00 0.00 0.30 12 1 0.00 -0.09 0.03 0.00 0.23 -0.20 0.00 -0.13 0.13 13 1 0.01 -0.11 -0.05 0.00 -0.06 -0.12 -0.01 0.05 0.09 14 1 -0.63 0.08 0.00 0.00 0.00 0.52 0.00 0.00 0.65 15 1 -0.30 0.42 0.08 0.05 -0.33 0.05 0.07 -0.43 0.06 16 1 -0.30 0.42 -0.08 -0.05 0.33 0.05 -0.07 0.43 0.06 31 32 33 A' A' A" Frequencies -- 1502.6409 1529.0177 1624.9039 Red. masses -- 1.0489 2.1974 5.7602 Frc consts -- 1.3953 3.0268 8.9607 IR Inten -- 11.1340 64.1060 5.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.07 -0.10 0.00 -0.09 0.20 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.32 3 8 0.01 0.01 0.00 -0.01 0.04 0.00 0.00 0.00 0.01 4 6 0.05 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.07 0.10 0.00 0.09 0.20 6 6 0.00 0.00 0.00 0.00 0.11 -0.10 0.00 0.08 -0.21 7 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.36 8 6 0.00 0.00 0.00 0.00 0.11 0.10 0.00 -0.08 -0.21 9 1 0.00 -0.01 0.00 0.01 -0.38 0.15 -0.01 0.30 -0.02 10 1 0.00 0.00 0.00 0.00 -0.43 -0.20 0.00 0.27 -0.03 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.49 12 1 0.00 0.00 0.00 0.00 -0.43 0.20 0.00 -0.27 -0.03 13 1 0.00 -0.01 0.00 0.01 -0.38 -0.15 0.01 -0.30 -0.02 14 1 0.25 -0.02 0.00 0.20 -0.02 0.00 0.00 0.00 0.02 15 1 -0.49 -0.26 0.40 0.10 -0.14 -0.03 0.01 -0.02 0.01 16 1 -0.49 -0.26 -0.40 0.10 -0.14 0.03 -0.01 0.02 0.01 34 35 36 A' A' A" Frequencies -- 1633.9647 2999.2677 3054.3997 Red. masses -- 5.4131 1.0332 1.1060 Frc consts -- 8.5149 5.4758 6.0795 IR Inten -- 39.5195 54.1435 33.9864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.09 5 6 0.00 0.29 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.28 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.28 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.28 0.26 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.26 0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.26 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.28 -0.26 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.08 0.00 0.00 -0.06 -0.31 0.00 0.00 0.00 0.02 15 1 0.07 -0.06 -0.04 0.33 0.17 0.56 -0.36 -0.19 -0.57 16 1 0.07 -0.06 0.04 0.33 0.17 -0.56 0.36 0.19 -0.57 37 38 39 A' A' A" Frequencies -- 3120.7981 3161.9241 3169.1351 Red. masses -- 1.0999 1.0853 1.0882 Frc consts -- 6.3117 6.3927 6.4396 IR Inten -- 29.8201 1.3889 5.1498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.09 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 -0.02 0.00 -0.01 0.03 6 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.03 -0.05 7 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 -0.05 9 1 0.00 0.00 0.00 0.00 -0.12 -0.20 -0.01 -0.18 -0.31 10 1 0.00 0.00 0.00 0.00 -0.27 0.47 0.00 -0.30 0.53 11 1 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.27 -0.47 0.00 0.30 0.53 13 1 0.00 0.00 0.00 0.00 -0.12 0.20 0.01 0.18 -0.31 14 1 0.18 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 0.04 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.04 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A' A" A' Frequencies -- 3180.0223 3185.1588 3191.1421 Red. masses -- 1.0911 1.0940 1.0974 Frc consts -- 6.5007 6.5392 6.5843 IR Inten -- 16.9730 16.3880 4.8069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 0.03 0.05 0.00 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.04 0.00 -0.03 0.05 0.00 -0.02 0.03 6 6 0.00 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 7 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 6 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 9 1 0.01 0.27 0.47 -0.01 -0.31 -0.52 0.01 0.20 0.33 10 1 0.00 0.03 -0.07 0.00 0.18 -0.31 0.00 -0.22 0.38 11 1 0.00 0.63 0.00 0.00 0.00 0.00 0.00 -0.56 0.00 12 1 0.00 0.03 0.07 0.00 -0.18 -0.31 0.00 -0.22 -0.38 13 1 0.01 0.27 -0.47 0.01 0.31 -0.52 0.01 0.20 -0.33 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 372.612850 1163.793189 1432.642326 X -0.163659 0.000000 0.986517 Y 0.986517 0.000000 0.163659 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23245 0.07442 0.06046 Rotational constants (GHZ): 4.84348 1.55074 1.25973 1 imaginary frequencies ignored. Zero-point vibrational energy 345990.4 (Joules/Mol) 82.69368 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.90 239.34 466.69 586.14 610.48 (Kelvin) 728.79 833.61 909.33 1019.32 1125.48 1162.05 1207.45 1330.09 1397.52 1426.87 1464.38 1492.54 1502.30 1570.58 1681.14 1698.72 1700.65 1726.75 1800.57 1887.55 1936.88 2116.97 2135.21 2142.71 2161.96 2199.91 2337.87 2350.91 4315.27 4394.59 4490.13 4549.30 4559.67 4575.34 4582.73 4591.34 Zero-point correction= 0.131781 (Hartree/Particle) Thermal correction to Energy= 0.138109 Thermal correction to Enthalpy= 0.139053 Thermal correction to Gibbs Free Energy= 0.101277 Sum of electronic and zero-point Energies= -346.740688 Sum of electronic and thermal Energies= -346.734360 Sum of electronic and thermal Enthalpies= -346.733416 Sum of electronic and thermal Free Energies= -346.771192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.665 24.606 79.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.921 Vibrational 84.887 18.644 11.636 Vibration 1 0.618 1.902 2.663 Vibration 2 0.624 1.884 2.476 Vibration 3 0.709 1.627 1.288 Vibration 4 0.772 1.454 0.936 Vibration 5 0.786 1.417 0.877 Vibration 6 0.862 1.236 0.642 Vibration 7 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.260461D-46 -46.584258 -107.264218 Total V=0 0.107290D+15 14.030558 32.306553 Vib (Bot) 0.209085D-59 -59.679678 -137.417537 Vib (Bot) 1 0.134476D+01 0.128644 0.296214 Vib (Bot) 2 0.121290D+01 0.083824 0.193011 Vib (Bot) 3 0.578020D+00 -0.238057 -0.548146 Vib (Bot) 4 0.435127D+00 -0.361384 -0.832118 Vib (Bot) 5 0.412460D+00 -0.384619 -0.885617 Vib (Bot) 6 0.322579D+00 -0.491364 -1.131407 Vib (Bot) 7 0.263165D+00 -0.579772 -1.334975 Vib (V=0) 0.861267D+01 0.935138 2.153234 Vib (V=0) 1 0.193470D+01 0.286614 0.659954 Vib (V=0) 2 0.181191D+01 0.258137 0.594383 Vib (V=0) 3 0.126427D+01 0.101840 0.234494 Vib (V=0) 4 0.116282D+01 0.065514 0.150851 Vib (V=0) 5 0.114817D+01 0.060006 0.138168 Vib (V=0) 6 0.109503D+01 0.039425 0.090779 Vib (V=0) 7 0.106503D+01 0.027361 0.063000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603120 Rotational 0.282151D+06 5.450482 12.550199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004848 0.000008838 -0.000005123 2 6 0.000036318 -0.000019360 0.000020989 3 8 -0.000013901 -0.000013138 -0.000007889 4 6 -0.000013689 0.000018818 -0.000007992 5 6 -0.000006815 0.000008862 -0.000001698 6 6 0.000003799 -0.000012496 0.000000212 7 6 0.000001047 0.000018496 0.000000471 8 6 0.000002023 -0.000012474 0.000003306 9 1 -0.000000530 -0.000001638 -0.000000429 10 1 -0.000000546 0.000002805 0.000000596 11 1 0.000000022 -0.000008643 0.000000073 12 1 0.000000256 0.000002795 -0.000000801 13 1 -0.000000648 -0.000001637 -0.000000224 14 1 -0.000004427 0.000009948 -0.000002612 15 1 -0.000000117 -0.000000575 0.000002452 16 1 0.000002055 -0.000000602 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036318 RMS 0.000009513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036435 RMS 0.000006306 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00117 0.00408 0.01688 0.01701 0.01817 Eigenvalues --- 0.02247 0.02379 0.02535 0.02758 0.02915 Eigenvalues --- 0.03017 0.08622 0.08638 0.10605 0.10990 Eigenvalues --- 0.11259 0.12339 0.12472 0.12690 0.17486 Eigenvalues --- 0.18107 0.18582 0.18640 0.19603 0.20923 Eigenvalues --- 0.21738 0.28535 0.32195 0.32320 0.33881 Eigenvalues --- 0.34909 0.35314 0.35643 0.35758 0.35793 Eigenvalues --- 0.36203 0.38258 0.40717 0.43937 0.45657 Eigenvalues --- 0.46179 0.50929 Eigenvectors required to have negative eigenvalues: D10 D9 D17 D16 D15 1 0.70293 0.70293 -0.04436 -0.04436 -0.04173 A4 A6 D20 D7 A10 1 0.03794 -0.03794 0.01829 0.01829 0.01551 Angle between quadratic step and forces= 60.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010739 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63021 0.00000 0.00000 0.00002 0.00002 2.63022 R2 2.62882 0.00000 0.00000 -0.00001 -0.00001 2.62881 R3 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R4 2.61015 -0.00004 0.00000 -0.00010 -0.00010 2.61004 R5 2.63021 0.00000 0.00000 0.00002 0.00002 2.63022 R6 2.69680 -0.00003 0.00000 -0.00009 -0.00009 2.69671 R7 2.05780 0.00000 0.00000 -0.00001 -0.00001 2.05779 R8 2.06908 0.00000 0.00000 0.00001 0.00001 2.06909 R9 2.06908 0.00000 0.00000 0.00001 0.00001 2.06909 R10 2.62882 0.00000 0.00000 -0.00001 -0.00001 2.62881 R11 2.04732 0.00000 0.00000 0.00000 0.00000 2.04732 R12 2.62998 0.00000 0.00000 -0.00001 -0.00001 2.62997 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.62998 0.00000 0.00000 -0.00001 -0.00001 2.62997 R15 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 A1 2.08892 0.00000 0.00000 0.00001 0.00001 2.08893 A2 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A3 2.11380 0.00000 0.00000 -0.00001 -0.00001 2.11379 A4 2.09115 0.00000 0.00000 0.00001 0.00001 2.09115 A5 2.09996 0.00000 0.00000 -0.00003 -0.00003 2.09993 A6 2.09115 0.00000 0.00000 0.00001 0.00001 2.09115 A7 1.99966 0.00000 0.00000 0.00005 0.00005 1.99971 A8 1.85951 -0.00002 0.00000 -0.00007 -0.00007 1.85945 A9 1.93899 0.00000 0.00000 0.00003 0.00003 1.93902 A10 1.93899 0.00000 0.00000 0.00003 0.00003 1.93902 A11 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A12 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A13 1.90413 0.00000 0.00000 0.00000 0.00000 1.90413 A14 2.08892 0.00000 0.00000 0.00001 0.00001 2.08893 A15 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A16 2.11380 0.00000 0.00000 -0.00001 -0.00001 2.11379 A17 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A18 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A19 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09532 A20 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A21 2.09683 0.00000 0.00000 0.00000 0.00000 2.09684 A22 2.09683 0.00000 0.00000 0.00000 0.00000 2.09684 A23 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A24 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A25 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09532 D1 -3.09861 0.00000 0.00000 0.00014 0.00014 -3.09848 D2 -0.00355 0.00000 0.00000 -0.00006 -0.00006 -0.00361 D3 0.02762 0.00000 0.00000 0.00018 0.00018 0.02780 D4 3.12268 0.00000 0.00000 -0.00002 -0.00002 3.12267 D5 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D6 3.13488 0.00000 0.00000 -0.00005 -0.00005 3.13483 D7 -3.12604 0.00000 0.00000 0.00004 0.00004 -3.12599 D8 0.00895 0.00000 0.00000 -0.00010 -0.00010 0.00885 D9 -1.59394 0.00000 0.00000 -0.00010 -0.00010 -1.59404 D10 1.59394 0.00000 0.00000 0.00010 0.00010 1.59404 D11 0.00355 0.00000 0.00000 0.00006 0.00006 0.00361 D12 -3.12268 0.00000 0.00000 0.00002 0.00002 -3.12267 D13 3.09861 0.00000 0.00000 -0.00014 -0.00014 3.09848 D14 -0.02762 0.00000 0.00000 -0.00018 -0.00018 -0.02780 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06160 0.00000 0.00000 -0.00002 -0.00002 -1.06162 D17 1.06160 0.00000 0.00000 0.00002 0.00002 1.06162 D18 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D19 -3.13488 0.00000 0.00000 0.00005 0.00005 -3.13483 D20 3.12604 0.00000 0.00000 -0.00004 -0.00004 3.12599 D21 -0.00895 0.00000 0.00000 0.00010 0.00010 -0.00885 D22 -0.00372 0.00000 0.00000 0.00012 0.00012 -0.00360 D23 -3.13770 0.00000 0.00000 -0.00009 -0.00009 -3.13780 D24 3.13124 0.00000 0.00000 -0.00003 -0.00003 3.13121 D25 -0.00274 0.00000 0.00000 -0.00024 -0.00024 -0.00298 D26 0.00372 0.00000 0.00000 -0.00012 -0.00012 0.00360 D27 -3.13124 0.00000 0.00000 0.00003 0.00003 -3.13121 D28 3.13770 0.00000 0.00000 0.00009 0.00009 3.13780 D29 0.00274 0.00000 0.00000 0.00024 0.00024 0.00298 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-7.879776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3911 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3812 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3918 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4271 -DE/DX = 0.0 ! ! R7 R(4,14) 1.0889 -DE/DX = 0.0 ! ! R8 R(4,15) 1.0949 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0949 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3917 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3917 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0832 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.6861 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.1959 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.112 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8138 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3189 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5721 -DE/DX = 0.0 ! ! A8 A(3,4,14) 106.5423 -DE/DX = 0.0 ! ! A9 A(3,4,15) 111.0961 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.0961 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4814 -DE/DX = 0.0 ! ! A12 A(14,4,16) 109.4814 -DE/DX = 0.0 ! ! A13 A(15,4,16) 109.0987 -DE/DX = 0.0 ! ! A14 A(2,5,6) 119.6861 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.1959 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.112 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2946 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6511 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0531 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.719 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1398 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1398 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.2946 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6511 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0531 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.5374 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -0.2033 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 1.5825 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) 178.9167 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) -0.0059 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.6156 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) -179.1086 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) 0.5129 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -91.3261 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) 91.3261 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 0.2033 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) -178.9167 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) 177.5374 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) -1.5825 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.825 -DE/DX = 0.0 ! ! D17 D(2,3,4,16) 60.825 -DE/DX = 0.0 ! ! D18 D(2,5,6,7) 0.0059 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) -179.6156 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) 179.1086 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) -0.5129 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.2132 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) -179.7771 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) 179.4067 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) -0.1571 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) 0.2132 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -179.4067 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) 179.7771 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 34 minutes 30.6 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 21:02:47 2018.