Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200434/Gau-15070.inp" -scrdir="/scratch/webmo-13362/200434/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15071. 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 12-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 1.39814 B2 1.3803 B3 1.42749 B4 1.39814 B5 1.38347 B6 1.39441 B7 1.38347 B8 1.08351 B9 1.08779 B10 1.08319 B11 1.08779 B12 1.08351 B13 1.08885 B14 1.09458 B15 1.09458 A1 119.94653 A2 115.02486 A3 120.09523 A4 119.57707 A5 120.5265 A6 119.57707 A7 119.62997 A8 119.87845 A9 120.27739 A10 119.87845 A11 119.62997 A12 106.48175 A13 111.13438 A14 111.13438 D1 90.62175 D2 -178.75464 D3 148.18595 D4 39.04606 D5 -2.26608 D6 -176.54341 D7 172.56369 D8 177.10091 D9 -172.56369 D10 176.54341 D11 122.91555 D12 119.12046 D13 -119.12046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3981 estimate D2E/DX2 ! ! R2 R(1,8) 1.3835 estimate D2E/DX2 ! ! R3 R(1,9) 1.0835 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,5) 1.3981 estimate D2E/DX2 ! ! R6 R(3,4) 1.4275 estimate D2E/DX2 ! ! R7 R(4,14) 1.0888 estimate D2E/DX2 ! ! R8 R(4,15) 1.0946 estimate D2E/DX2 ! ! R9 R(4,16) 1.0946 estimate D2E/DX2 ! ! R10 R(5,6) 1.3835 estimate D2E/DX2 ! ! R11 R(5,13) 1.0835 estimate D2E/DX2 ! ! R12 R(6,7) 1.3944 estimate D2E/DX2 ! ! R13 R(6,12) 1.0878 estimate D2E/DX2 ! ! R14 R(7,8) 1.3944 estimate D2E/DX2 ! ! R15 R(7,11) 1.0832 estimate D2E/DX2 ! ! R16 R(8,10) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.5771 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.63 estimate D2E/DX2 ! ! A3 A(8,1,9) 120.7013 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9465 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0952 estimate D2E/DX2 ! ! A6 A(3,2,5) 119.9465 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.0249 estimate D2E/DX2 ! ! A8 A(3,4,14) 106.4818 estimate D2E/DX2 ! ! A9 A(3,4,15) 111.1344 estimate D2E/DX2 ! ! A10 A(3,4,16) 111.1344 estimate D2E/DX2 ! ! A11 A(14,4,15) 109.4491 estimate D2E/DX2 ! ! A12 A(14,4,16) 109.4491 estimate D2E/DX2 ! ! A13 A(15,4,16) 109.1427 estimate D2E/DX2 ! ! A14 A(2,5,6) 119.5771 estimate D2E/DX2 ! ! A15 A(2,5,13) 119.63 estimate D2E/DX2 ! ! A16 A(6,5,13) 120.7013 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.5265 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.8785 estimate D2E/DX2 ! ! A19 A(7,6,12) 119.182 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.3813 estimate D2E/DX2 ! ! A21 A(6,7,11) 120.2774 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.2774 estimate D2E/DX2 ! ! A23 A(1,8,7) 120.5265 estimate D2E/DX2 ! ! A24 A(1,8,10) 119.8785 estimate D2E/DX2 ! ! A25 A(7,8,10) 119.182 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 174.7469 estimate D2E/DX2 ! ! D2 D(8,1,2,5) -4.0077 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -1.7965 estimate D2E/DX2 ! ! D4 D(9,1,2,5) 179.4489 estimate D2E/DX2 ! ! D5 D(2,1,8,7) 4.5542 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 177.1179 estimate D2E/DX2 ! ! D7 D(9,1,8,7) -178.9402 estimate D2E/DX2 ! ! D8 D(9,1,8,10) -6.3765 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 90.6217 estimate D2E/DX2 ! ! D10 D(5,2,3,4) -90.6217 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 4.0077 estimate D2E/DX2 ! ! D12 D(1,2,5,13) -179.4489 estimate D2E/DX2 ! ! D13 D(3,2,5,6) -174.7469 estimate D2E/DX2 ! ! D14 D(3,2,5,13) 1.7965 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,15) -60.8795 estimate D2E/DX2 ! ! D17 D(2,3,4,16) 60.8795 estimate D2E/DX2 ! ! D18 D(2,5,6,7) -4.5542 estimate D2E/DX2 ! ! D19 D(2,5,6,12) -177.1179 estimate D2E/DX2 ! ! D20 D(13,5,6,7) 178.9402 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 6.3765 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 5.0665 estimate D2E/DX2 ! ! D23 D(5,6,7,11) -177.8326 estimate D2E/DX2 ! ! D24 D(12,6,7,8) 177.6815 estimate D2E/DX2 ! ! D25 D(12,6,7,11) -5.2176 estimate D2E/DX2 ! ! D26 D(6,7,8,1) -5.0665 estimate D2E/DX2 ! ! D27 D(6,7,8,10) -177.6815 estimate D2E/DX2 ! ! D28 D(11,7,8,1) 177.8326 estimate D2E/DX2 ! ! D29 D(11,7,8,10) 5.2176 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 1.398138 3 8 0 1.196015 0.000000 2.087170 4 6 0 1.712236 1.293410 2.400767 5 6 0 -1.209374 -0.026291 2.099219 6 6 0 -2.399933 -0.136284 1.403189 7 6 0 -2.408781 -0.125691 0.008850 8 6 0 -1.198139 -0.110158 -0.682872 9 1 0 0.941360 0.029526 -0.535682 10 1 0 -1.208766 -0.063510 -1.769614 11 1 0 -3.346034 -0.176796 -0.531748 12 1 0 -3.345788 -0.109967 1.939809 13 1 0 -1.200796 -0.017043 3.182652 14 1 0 2.646119 1.131668 2.936758 15 1 0 1.908924 1.870837 1.491919 16 1 0 1.018511 1.851480 3.037490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398138 0.000000 3 O 2.405562 1.380296 0.000000 4 C 3.219991 2.368528 1.427493 0.000000 5 C 2.422807 1.398138 2.405562 3.219991 0.000000 6 C 2.783377 2.403804 3.662955 4.466443 1.383469 7 C 2.412074 2.783549 4.162903 4.971709 2.412074 8 C 1.383469 2.403804 3.662955 4.466443 2.783377 9 H 1.083506 2.150974 2.635350 3.288523 3.401687 10 H 2.143987 3.391135 4.545523 5.269303 3.869011 11 H 3.392632 3.866738 5.245969 6.028867 3.392632 12 H 3.869011 3.391135 4.545523 5.269303 2.143987 13 H 3.401687 2.150974 2.635350 3.288523 1.083506 14 H 4.111832 3.263429 2.026147 1.088845 4.111832 15 H 3.061021 2.674475 2.088683 1.094583 3.700228 16 H 3.700228 2.674475 2.088683 1.094583 3.061021 6 7 8 9 10 6 C 0.000000 7 C 1.394407 0.000000 8 C 2.407621 1.394407 0.000000 9 H 3.866646 3.397654 2.149101 0.000000 10 H 3.389815 2.146354 1.087794 2.480783 0.000000 11 H 2.154235 1.083190 2.154235 4.292357 2.472460 12 H 1.087794 2.146354 3.389815 4.952490 4.281219 13 H 2.149101 3.397654 3.866646 4.291504 4.952490 14 H 5.424221 5.975417 5.424221 4.022282 6.199880 15 H 4.754225 4.982790 4.278774 2.904785 4.909103 16 H 4.278774 4.982790 4.754225 4.011612 5.633489 11 12 13 14 15 11 H 0.000000 12 H 2.472460 0.000000 13 H 4.292357 2.480783 0.000000 14 H 7.046169 6.199880 4.022282 0.000000 15 H 5.991879 5.633489 4.011612 1.782522 0.000000 16 H 5.991879 4.909103 2.904785 1.782522 1.783816 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 -0.168636 -0.194853 1.211404 2 6 0 -0.211068 0.501918 0.000000 3 8 0 -0.320899 1.877837 0.000000 4 6 0 0.920437 2.582693 0.000000 5 6 0 -0.168636 -0.194853 -1.211404 6 6 0 -0.168636 -1.578302 -1.203810 7 6 0 -0.115103 -2.279976 0.000000 8 6 0 -0.168636 -1.578302 1.203810 9 1 0 -0.192937 0.353224 2.145752 10 1 0 -0.088368 -2.125349 2.140610 11 1 0 -0.079955 -3.362596 0.000000 12 1 0 -0.088368 -2.125349 -2.140610 13 1 0 -0.192937 0.353224 -2.145752 14 1 0 0.673518 3.643172 0.000000 15 1 0 1.508958 2.345510 0.891908 16 1 0 1.508958 2.345510 -0.891908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8533536 1.5470400 1.2547121 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 345.5080611038 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= 2.84D-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) = -346.871066959 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -- -19.14122 -10.23128 -10.22131 -10.17892 -10.17889 Alpha occ. eigenvalues -- -10.17578 -10.17577 -10.17518 -1.05564 -0.85999 Alpha occ. eigenvalues -- -0.75694 -0.75500 -0.69313 -0.61703 -0.59792 Alpha occ. eigenvalues -- -0.53478 -0.49206 -0.48224 -0.46445 -0.44655 Alpha occ. eigenvalues -- -0.43739 -0.42932 -0.38468 -0.36909 -0.35839 Alpha occ. eigenvalues -- -0.34664 -0.28104 -0.26307 -0.24842 Alpha virt. eigenvalues -- -0.01826 -0.01579 0.00243 0.01619 0.02187 Alpha virt. eigenvalues -- 0.03436 0.04238 0.04487 0.04683 0.06113 Alpha virt. eigenvalues -- 0.07520 0.07551 0.08759 0.08932 0.10592 Alpha virt. eigenvalues -- 0.12098 0.12163 0.12307 0.12957 0.14312 Alpha virt. eigenvalues -- 0.14515 0.14984 0.15922 0.16010 0.17184 Alpha virt. eigenvalues -- 0.17221 0.17619 0.19651 0.19920 0.19944 Alpha virt. eigenvalues -- 0.20671 0.20862 0.21340 0.22533 0.22901 Alpha virt. eigenvalues -- 0.23270 0.23594 0.24082 0.25810 0.26205 Alpha virt. eigenvalues -- 0.27158 0.30100 0.31725 0.33071 0.33880 Alpha virt. eigenvalues -- 0.34090 0.35368 0.36421 0.38263 0.42758 Alpha virt. eigenvalues -- 0.44201 0.44310 0.47323 0.48677 0.50203 Alpha virt. eigenvalues -- 0.51139 0.51794 0.51907 0.52372 0.54305 Alpha virt. eigenvalues -- 0.54681 0.56556 0.56887 0.58389 0.59804 Alpha virt. eigenvalues -- 0.61534 0.61853 0.63008 0.63224 0.64198 Alpha virt. eigenvalues -- 0.64213 0.65504 0.67891 0.68801 0.69687 Alpha virt. eigenvalues -- 0.71236 0.74679 0.75348 0.75738 0.76343 Alpha virt. eigenvalues -- 0.77415 0.77733 0.80086 0.81384 0.82876 Alpha virt. eigenvalues -- 0.82982 0.83347 0.84095 0.86790 0.88382 Alpha virt. eigenvalues -- 0.90511 0.91308 0.99670 1.00219 1.01938 Alpha virt. eigenvalues -- 1.07789 1.09060 1.11015 1.12662 1.13779 Alpha virt. eigenvalues -- 1.13951 1.17504 1.22416 1.22877 1.25386 Alpha virt. eigenvalues -- 1.26000 1.26510 1.30155 1.30882 1.32557 Alpha virt. eigenvalues -- 1.33056 1.33843 1.35320 1.35513 1.39062 Alpha virt. eigenvalues -- 1.44203 1.45990 1.50498 1.51840 1.53542 Alpha virt. eigenvalues -- 1.54083 1.56306 1.58245 1.64627 1.64897 Alpha virt. eigenvalues -- 1.67440 1.67892 1.75304 1.78402 1.78432 Alpha virt. eigenvalues -- 1.85607 1.90847 1.91437 1.95255 1.99182 Alpha virt. eigenvalues -- 2.03417 2.04794 2.16463 2.18330 2.20749 Alpha virt. eigenvalues -- 2.22926 2.26599 2.30265 2.31929 2.33344 Alpha virt. eigenvalues -- 2.33642 2.36518 2.40613 2.49640 2.60777 Alpha virt. eigenvalues -- 2.62170 2.63853 2.64593 2.65001 2.68986 Alpha virt. eigenvalues -- 2.70316 2.74219 2.74511 2.75794 2.75827 Alpha virt. eigenvalues -- 2.84259 2.84331 2.88048 2.88337 2.89476 Alpha virt. eigenvalues -- 2.94587 2.97543 3.02898 3.06985 3.09744 Alpha virt. eigenvalues -- 3.11810 3.12930 3.15222 3.18226 3.20324 Alpha virt. eigenvalues -- 3.23059 3.26723 3.28146 3.30155 3.30339 Alpha virt. eigenvalues -- 3.33226 3.35102 3.38814 3.39254 3.42307 Alpha virt. eigenvalues -- 3.42662 3.46272 3.46362 3.46834 3.53787 Alpha virt. eigenvalues -- 3.55242 3.56546 3.59465 3.60104 3.62664 Alpha virt. eigenvalues -- 3.63672 3.64147 3.69739 3.73855 3.75999 Alpha virt. eigenvalues -- 3.76170 3.81036 3.82590 3.86071 3.88199 Alpha virt. eigenvalues -- 3.88255 3.92935 3.94538 3.96855 4.00519 Alpha virt. eigenvalues -- 4.16905 4.18079 4.23330 4.43649 4.52823 Alpha virt. eigenvalues -- 4.61874 4.80890 4.81235 5.17872 5.35758 Alpha virt. eigenvalues -- 5.40195 5.82804 7.01615 7.03765 7.19300 Alpha virt. eigenvalues -- 7.29879 7.52010 23.61808 23.95136 24.00624 Alpha virt. eigenvalues -- 24.02523 24.09201 24.10014 24.13839 50.01036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.301185 -0.446101 -0.306320 -0.031645 -0.838167 -0.428617 2 C -0.446101 6.039260 0.623157 -0.050736 -0.446101 0.461701 3 O -0.306320 0.623157 8.298488 0.181494 -0.306320 0.037938 4 C -0.031645 -0.050736 0.181494 4.823912 -0.031645 0.018303 5 C -0.838167 -0.446101 -0.306320 -0.031645 7.301185 -0.139447 6 C -0.428617 0.461701 0.037938 0.018303 -0.139447 5.424449 7 C 0.451549 -0.593238 -0.035266 -0.013060 0.451549 0.007645 8 C -0.139447 0.461701 0.037938 0.018303 -0.428617 0.416346 9 H 0.451589 -0.094282 0.003386 -0.000255 0.032540 -0.014603 10 H -0.047555 0.022454 -0.000684 0.000433 -0.017831 0.030734 11 H 0.030659 -0.007376 0.000171 -0.000041 0.030659 -0.078829 12 H -0.017831 0.022454 -0.000684 0.000433 -0.047555 0.425768 13 H 0.032540 -0.094282 0.003386 -0.000255 0.451589 -0.068605 14 H -0.005402 0.020637 -0.049476 0.407905 -0.005402 0.000856 15 H 0.059132 -0.031014 -0.043873 0.415739 -0.020541 0.000955 16 H -0.020541 -0.031014 -0.043873 0.415739 0.059132 -0.010310 7 8 9 10 11 12 1 C 0.451549 -0.139447 0.451589 -0.047555 0.030659 -0.017831 2 C -0.593238 0.461701 -0.094282 0.022454 -0.007376 0.022454 3 O -0.035266 0.037938 0.003386 -0.000684 0.000171 -0.000684 4 C -0.013060 0.018303 -0.000255 0.000433 -0.000041 0.000433 5 C 0.451549 -0.428617 0.032540 -0.017831 0.030659 -0.047555 6 C 0.007645 0.416346 -0.014603 0.030734 -0.078829 0.425768 7 C 5.497789 0.007645 0.032053 -0.081186 0.440163 -0.081186 8 C 0.007645 5.424449 -0.068605 0.425768 -0.078829 0.030734 9 H 0.032053 -0.068605 0.575535 -0.006787 -0.000399 0.000119 10 H -0.081186 0.425768 -0.006787 0.596978 -0.005911 -0.000492 11 H 0.440163 -0.078829 -0.000399 -0.005911 0.592291 -0.005911 12 H -0.081186 0.030734 0.000119 -0.000492 -0.005911 0.596978 13 H 0.032053 -0.014603 -0.000367 0.000119 -0.000399 -0.006787 14 H -0.000687 0.000856 -0.000330 -0.000002 0.000000 -0.000002 15 H 0.003184 -0.010310 -0.000461 0.000072 0.000000 -0.000014 16 H 0.003184 0.000955 0.000421 -0.000014 0.000000 0.000072 13 14 15 16 1 C 0.032540 -0.005402 0.059132 -0.020541 2 C -0.094282 0.020637 -0.031014 -0.031014 3 O 0.003386 -0.049476 -0.043873 -0.043873 4 C -0.000255 0.407905 0.415739 0.415739 5 C 0.451589 -0.005402 -0.020541 0.059132 6 C -0.068605 0.000856 0.000955 -0.010310 7 C 0.032053 -0.000687 0.003184 0.003184 8 C -0.014603 0.000856 -0.010310 0.000955 9 H -0.000367 -0.000330 -0.000461 0.000421 10 H 0.000119 -0.000002 0.000072 -0.000014 11 H -0.000399 0.000000 0.000000 0.000000 12 H -0.006787 -0.000002 -0.000014 0.000072 13 H 0.575535 -0.000330 0.000421 -0.000461 14 H -0.000330 0.566837 -0.030434 -0.030434 15 H 0.000421 -0.030434 0.586850 -0.046838 16 H -0.000461 -0.030434 -0.046838 0.586850 Mulliken charges: 1 1 C -0.045029 2 C 0.142782 3 O -0.399462 4 C -0.154626 5 C -0.045029 6 C -0.084284 7 C -0.122192 8 C -0.084284 9 H 0.090445 10 H 0.083904 11 H 0.083755 12 H 0.083904 13 H 0.090445 14 H 0.125410 15 H 0.117131 16 H 0.117131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045416 2 C 0.142782 3 O -0.399462 4 C 0.205046 5 C 0.045416 6 C -0.000380 7 C -0.038437 8 C -0.000380 Electronic spatial extent (au): = 971.2912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3993 Y= -0.1381 Z= 0.0000 Tot= 1.4061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3306 YY= -43.5255 ZZ= -43.6560 XY= 3.2671 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1599 YY= 2.6452 ZZ= 2.5147 XY= 3.2671 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8019 YYY= 8.9393 ZZZ= 0.0000 XYY= 8.7644 XXY= 8.4275 XXZ= 0.0000 XZZ= 0.1602 YZZ= 0.1182 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.5392 YYYY= -815.5889 ZZZZ= -293.2084 XXXY= -61.9436 XXXZ= 0.0000 YYYX= -43.8681 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.0409 XXZZ= -78.5901 YYZZ= -193.8145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.1117 N-N= 3.455080611038D+02 E-N=-1.498596579849D+03 KE= 3.454141452082D+02 Symmetry A' KE= 2.579823294183D+02 Symmetry A" KE= 8.743181578985D+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 0.004977211 -0.006659676 0.007307601 2 6 -0.003029044 0.003509422 -0.001701100 3 8 -0.000321673 0.000710630 -0.000176418 4 6 -0.000023778 -0.000190481 -0.000016084 5 6 0.008890077 -0.006574614 0.000515688 6 6 -0.009806257 0.011834601 -0.004880533 7 6 0.003300562 -0.008349780 0.001796902 8 6 -0.009269359 0.011846272 -0.005812475 9 1 0.000508781 0.000171627 0.001031719 10 1 0.001158014 -0.003387006 0.002231851 11 1 0.000137187 0.000182117 0.000081315 12 1 0.002548163 -0.003356785 -0.000181157 13 1 0.001145809 0.000185476 -0.000074027 14 1 0.000054491 0.000007995 0.000031492 15 1 -0.000065837 0.000036606 -0.000197599 16 1 -0.000204346 0.000033595 0.000042824 ------------------------------------------------------------------- Cartesian Forces: Max 0.011846272 RMS 0.004360042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006485107 RMS 0.001786288 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 --- 0.01328 0.01952 0.02092 0.02132 0.02166 Eigenvalues --- 0.02198 0.02205 0.02237 0.02249 0.02258 Eigenvalues --- 0.02275 0.10072 0.10569 0.15857 0.15884 Eigenvalues --- 0.15971 0.15978 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.21928 0.21975 0.23435 0.24994 Eigenvalues --- 0.25000 0.34288 0.34288 0.34946 0.35069 Eigenvalues --- 0.35069 0.35574 0.35574 0.35612 0.41352 Eigenvalues --- 0.42091 0.42918 0.46212 0.46266 0.47244 Eigenvalues --- 0.48474 0.49048 Eigenvectors required to have negative eigenvalues: D15 D16 D17 D10 D9 1 -0.57735 -0.57735 -0.57735 0.00000 0.00000 D23 D22 D18 D2 D5 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.328100008D-02 Lambda=-2.72204569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01850151 RMS(Int)= 0.00100735 Iteration 2 RMS(Cart)= 0.00081967 RMS(Int)= 0.00075271 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00075271 ClnCor: largest displacement from symmetrization is 9.26D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64210 -0.00486 0.00000 -0.01074 -0.01090 2.63120 R2 2.61438 0.00649 0.00000 0.01331 0.01331 2.62768 R3 2.04753 -0.00006 0.00000 -0.00018 -0.00018 2.04735 R4 2.60838 -0.00065 0.00000 -0.00132 -0.00132 2.60706 R5 2.64210 -0.00486 0.00000 -0.01074 -0.01090 2.63120 R6 2.69757 -0.00021 0.00000 -0.00050 -0.00050 2.69707 R7 2.05762 0.00006 0.00000 0.00017 0.00017 2.05779 R8 2.06846 0.00017 0.00000 0.00050 0.00050 2.06897 R9 2.06846 0.00017 0.00000 0.00050 0.00050 2.06897 R10 2.61438 0.00649 0.00000 0.01331 0.01331 2.62768 R11 2.04753 -0.00006 0.00000 -0.00018 -0.00018 2.04735 R12 2.63505 -0.00182 0.00000 -0.00366 -0.00351 2.63154 R13 2.05563 -0.00239 0.00000 -0.00675 -0.00675 2.04888 R14 2.63505 -0.00182 0.00000 -0.00366 -0.00351 2.63154 R15 2.04693 -0.00017 0.00000 -0.00047 -0.00047 2.04646 R16 2.05563 -0.00239 0.00000 -0.00675 -0.00675 2.04888 A1 2.08701 0.00070 0.00000 0.00368 0.00321 2.09022 A2 2.08794 -0.00154 0.00000 -0.00832 -0.00839 2.07955 A3 2.10663 0.00089 0.00000 0.00663 0.00656 2.11319 A4 2.09346 -0.00028 0.00000 -0.00107 -0.00092 2.09254 A5 2.09606 0.00055 0.00000 0.00174 0.00125 2.09731 A6 2.09346 -0.00028 0.00000 -0.00107 -0.00092 2.09254 A7 2.00756 -0.00092 0.00000 -0.00366 -0.00366 2.00391 A8 1.85846 0.00013 0.00000 0.00100 0.00100 1.85946 A9 1.93966 -0.00016 0.00000 -0.00108 -0.00108 1.93858 A10 1.93966 -0.00016 0.00000 -0.00108 -0.00108 1.93858 A11 1.91025 0.00008 0.00000 0.00072 0.00072 1.91097 A12 1.91025 0.00008 0.00000 0.00072 0.00072 1.91097 A13 1.90490 0.00003 0.00000 -0.00021 -0.00021 1.90469 A14 2.08701 0.00070 0.00000 0.00368 0.00321 2.09022 A15 2.08794 -0.00154 0.00000 -0.00832 -0.00839 2.07955 A16 2.10663 0.00089 0.00000 0.00663 0.00656 2.11319 A17 2.10358 -0.00089 0.00000 0.00012 -0.00234 2.10124 A18 2.09227 -0.00032 0.00000 0.00147 -0.00105 2.09122 A19 2.08012 0.00158 0.00000 0.01313 0.01060 2.09072 A20 2.08360 0.00013 0.00000 0.00247 0.00245 2.08605 A21 2.09924 -0.00004 0.00000 -0.00036 -0.00069 2.09854 A22 2.09924 -0.00004 0.00000 -0.00036 -0.00069 2.09854 A23 2.10358 -0.00089 0.00000 0.00012 -0.00234 2.10124 A24 2.09227 -0.00032 0.00000 0.00147 -0.00105 2.09122 A25 2.08012 0.00158 0.00000 0.01313 0.01060 2.09072 D1 3.04991 0.00109 0.00000 0.04426 0.04419 3.09410 D2 -0.06995 0.00161 0.00000 0.06522 0.06508 -0.00487 D3 -0.03135 0.00013 0.00000 0.00662 0.00667 -0.02468 D4 3.13197 0.00064 0.00000 0.02758 0.02756 -3.12365 D5 0.07949 -0.00210 0.00000 -0.08401 -0.08400 -0.00452 D6 3.09129 0.00131 0.00000 0.04878 0.04839 3.13968 D7 -3.12310 -0.00121 0.00000 -0.04648 -0.04627 3.11382 D8 -0.11129 0.00220 0.00000 0.08630 0.08612 -0.02517 D9 1.58165 0.00025 0.00000 0.01044 0.01040 1.59205 D10 -1.58165 -0.00025 0.00000 -0.01044 -0.01040 -1.59205 D11 0.06995 -0.00161 0.00000 -0.06522 -0.06508 0.00487 D12 -3.13197 -0.00064 0.00000 -0.02758 -0.02756 3.12365 D13 -3.04991 -0.00109 0.00000 -0.04426 -0.04419 -3.09410 D14 0.03135 -0.00013 0.00000 -0.00662 -0.00667 0.02468 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06255 0.00009 0.00000 0.00088 0.00088 -1.06167 D17 1.06255 -0.00009 0.00000 -0.00088 -0.00088 1.06167 D18 -0.07949 0.00210 0.00000 0.08401 0.08400 0.00452 D19 -3.09129 -0.00131 0.00000 -0.04878 -0.04839 -3.13968 D20 3.12310 0.00121 0.00000 0.04648 0.04627 -3.11382 D21 0.11129 -0.00220 0.00000 -0.08630 -0.08612 0.02517 D22 0.08843 -0.00254 0.00000 -0.10206 -0.10221 -0.01378 D23 -3.10376 -0.00155 0.00000 -0.06240 -0.06264 3.11678 D24 3.10113 0.00071 0.00000 0.02896 0.02928 3.13041 D25 -0.09106 0.00170 0.00000 0.06862 0.06886 -0.02221 D26 -0.08843 0.00254 0.00000 0.10206 0.10221 0.01378 D27 -3.10113 -0.00071 0.00000 -0.02896 -0.02928 -3.13041 D28 3.10376 0.00155 0.00000 0.06240 0.06264 -3.11678 D29 0.09106 -0.00170 0.00000 -0.06862 -0.06886 0.02221 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.079976 0.001800 NO RMS Displacement 0.018451 0.001200 NO Predicted change in Energy=-1.487919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001407 -0.010931 0.005938 2 6 0 0.000170 0.001449 1.398254 3 8 0 1.195582 0.001097 2.086935 4 6 0 1.707881 1.296313 2.398295 5 6 0 -1.203413 -0.037123 2.097253 6 6 0 -2.405073 -0.093963 1.399901 7 6 0 -2.411173 -0.117925 0.007569 8 6 0 -1.204020 -0.067853 -0.684874 9 1 0 0.947904 0.002616 -0.521077 10 1 0 -1.204219 -0.075740 -1.769066 11 1 0 -3.347345 -0.185382 -0.532611 12 1 0 -3.342901 -0.122233 1.943237 13 1 0 -1.184589 -0.043743 3.180482 14 1 0 2.642423 1.139299 2.934724 15 1 0 1.901744 1.872330 1.487627 16 1 0 1.011179 1.852970 3.033459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392372 0.000000 3 O 2.399322 1.379598 0.000000 4 C 3.216257 2.364959 1.427228 0.000000 5 C 2.413685 1.392372 2.399322 3.216257 0.000000 6 C 2.782297 2.407135 3.666847 4.454891 1.390510 7 C 2.414952 2.786186 4.164926 4.968123 2.414952 8 C 1.390510 2.407135 3.666847 4.454891 2.782297 9 H 1.083413 2.140568 2.619746 3.282369 3.389011 10 H 2.146713 3.389458 4.542432 5.265905 3.866512 11 H 3.396264 3.868980 5.247379 6.028345 3.396264 12 H 3.866512 3.389458 4.542432 5.265905 2.146713 13 H 3.389011 2.140568 2.619746 3.282369 1.083413 14 H 4.108014 3.261433 2.026721 1.088934 4.108014 15 H 3.058325 2.669114 2.087905 1.094849 3.695897 16 H 3.695897 2.669114 2.087905 1.094849 3.058325 6 7 8 9 10 6 C 0.000000 7 C 1.392552 0.000000 8 C 2.406138 1.392552 0.000000 9 H 3.865480 3.402557 2.159299 0.000000 10 H 3.388914 2.148243 1.084221 2.489026 0.000000 11 H 2.151938 1.082942 2.151938 4.299377 2.476658 12 H 1.084221 2.148243 3.388914 4.949691 4.284544 13 H 2.159299 3.402557 3.865480 4.272144 4.949691 14 H 5.417918 5.973917 5.417918 4.013229 6.196662 15 H 4.735259 4.975232 4.257915 2.905259 4.903879 16 H 4.257915 4.975232 4.735259 4.007810 5.629579 11 12 13 14 15 11 H 0.000000 12 H 2.476658 0.000000 13 H 4.299377 2.489026 0.000000 14 H 7.046596 6.196662 4.013229 0.000000 15 H 5.989029 5.629579 4.007810 1.783264 0.000000 16 H 5.989029 4.903879 2.905259 1.783264 1.784118 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 -0.193734 -0.183676 1.206843 2 6 0 -0.196667 0.510746 0.000000 3 8 0 -0.253456 1.889175 0.000000 4 6 0 1.016233 2.540994 0.000000 5 6 0 -0.193734 -0.183676 -1.206843 6 6 0 -0.193734 -1.574180 -1.203069 7 6 0 -0.202072 -2.275435 0.000000 8 6 0 -0.193734 -1.574180 1.203069 9 1 0 -0.213061 0.373050 2.136072 10 1 0 -0.189651 -2.115858 2.142272 11 1 0 -0.225260 -3.358128 0.000000 12 1 0 -0.189651 -2.115858 -2.142272 13 1 0 -0.213061 0.373050 -2.136072 14 1 0 0.815260 3.611222 0.000000 15 1 0 1.593855 2.277785 0.892059 16 1 0 1.593855 2.277785 -0.892059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8559506 1.5480350 1.2575429 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 345.6832082276 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= 2.68D-06 NBF= 158 106 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 158 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/200434/Gau-15071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.000000 0.000000 0.017612 Ang= 2.02 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") 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) = -346.872408848 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000636035 -0.000172965 0.000303106 2 6 -0.001363222 0.000529153 -0.000778734 3 8 0.000808188 -0.000388520 0.000460736 4 6 -0.000282567 -0.000068819 -0.000163650 5 6 0.000583139 -0.000174114 0.000394921 6 6 -0.001339121 -0.000347686 -0.000972434 7 6 0.001671469 0.000601381 0.000970476 8 6 -0.001509181 -0.000351383 -0.000677246 9 1 0.000002551 0.000393343 -0.000050451 10 1 0.000503652 -0.000666835 0.000288172 11 1 -0.000134892 0.000876481 -0.000066735 12 1 0.000509159 -0.000666715 0.000278613 13 1 -0.000046621 0.000392274 0.000034901 14 1 -0.000035120 -0.000039485 -0.000020727 15 1 -0.000002191 0.000041935 0.000000319 16 1 -0.000001278 0.000041955 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671469 RMS 0.000602373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773646 RMS 0.000303858 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 --- 0.01328 0.01929 0.01952 0.02095 0.02150 Eigenvalues --- 0.02198 0.02213 0.02222 0.02247 0.02257 Eigenvalues --- 0.02915 0.10072 0.10569 0.15691 0.15769 Eigenvalues --- 0.15958 0.15966 0.15972 0.16000 0.16000 Eigenvalues --- 0.16001 0.21837 0.21952 0.23428 0.24988 Eigenvalues --- 0.25022 0.34288 0.34288 0.34946 0.35068 Eigenvalues --- 0.35069 0.35574 0.35574 0.35612 0.41353 Eigenvalues --- 0.42095 0.42915 0.46212 0.46270 0.47223 Eigenvalues --- 0.48467 0.49063 Eigenvectors required to have negative eigenvalues: D17 D15 D16 D29 D25 1 -0.57735 -0.57735 -0.57735 0.00000 0.00000 D21 D8 D11 D2 D27 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.328100008D-02 Lambda=-1.06981537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00867101 RMS(Int)= 0.00004803 Iteration 2 RMS(Cart)= 0.00006766 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 ClnCor: largest displacement from symmetrization is 6.61D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63120 -0.00027 0.00000 -0.00063 -0.00076 2.63044 R2 2.62768 0.00018 0.00000 0.00040 0.00076 2.62844 R3 2.04735 0.00003 0.00000 0.00009 0.00009 2.04744 R4 2.60706 0.00056 0.00000 0.00111 0.00111 2.60817 R5 2.63120 -0.00027 0.00000 -0.00063 -0.00076 2.63044 R6 2.69707 -0.00017 0.00000 -0.00041 -0.00041 2.69666 R7 2.05779 -0.00004 0.00000 -0.00010 -0.00010 2.05769 R8 2.06897 0.00002 0.00000 0.00007 -0.00009 2.06888 R9 2.06897 0.00002 0.00000 0.00007 -0.00009 2.06888 R10 2.62768 0.00018 0.00000 0.00040 0.00076 2.62844 R11 2.04735 0.00003 0.00000 0.00009 0.00009 2.04744 R12 2.63154 -0.00051 0.00000 -0.00106 -0.00128 2.63026 R13 2.04888 -0.00028 0.00000 -0.00081 -0.00073 2.04815 R14 2.63154 -0.00051 0.00000 -0.00106 -0.00128 2.63026 R15 2.04646 0.00010 0.00000 0.00026 0.00026 2.04672 R16 2.04888 -0.00028 0.00000 -0.00081 -0.00073 2.04815 A1 2.09022 -0.00026 0.00000 -0.00090 -0.00101 2.08921 A2 2.07955 0.00016 0.00000 0.00065 0.00062 2.08016 A3 2.11319 0.00010 0.00000 0.00041 0.00052 2.11371 A4 2.09254 -0.00024 0.00000 -0.00116 -0.00122 2.09133 A5 2.09731 0.00047 0.00000 0.00207 0.00215 2.09946 A6 2.09254 -0.00024 0.00000 -0.00116 -0.00122 2.09133 A7 2.00391 -0.00077 0.00000 -0.00305 -0.00305 2.00086 A8 1.85946 -0.00008 0.00000 -0.00047 -0.00047 1.85899 A9 1.93858 0.00005 0.00000 0.00030 0.00027 1.93885 A10 1.93858 0.00005 0.00000 0.00030 0.00027 1.93885 A11 1.91097 0.00001 0.00000 0.00006 0.00149 1.91245 A12 1.91097 0.00001 0.00000 0.00006 0.00149 1.91245 A13 1.90469 -0.00004 0.00000 -0.00024 -0.00290 1.90180 A14 2.09022 -0.00026 0.00000 -0.00090 -0.00101 2.08921 A15 2.07955 0.00016 0.00000 0.00065 0.00062 2.08016 A16 2.11319 0.00010 0.00000 0.00041 0.00052 2.11371 A17 2.10124 -0.00033 0.00000 -0.00153 -0.00157 2.09968 A18 2.09122 -0.00032 0.00000 -0.00227 -0.00259 2.08863 A19 2.09072 0.00065 0.00000 0.00380 0.00413 2.09485 A20 2.08605 0.00070 0.00000 0.00305 0.00307 2.08912 A21 2.09854 -0.00035 0.00000 -0.00153 -0.00154 2.09700 A22 2.09854 -0.00035 0.00000 -0.00153 -0.00154 2.09700 A23 2.10124 -0.00033 0.00000 -0.00153 -0.00157 2.09968 A24 2.09122 -0.00032 0.00000 -0.00227 -0.00259 2.08863 A25 2.09072 0.00065 0.00000 0.00380 0.00413 2.09485 D1 3.09410 0.00003 0.00000 0.00324 0.00347 3.09757 D2 -0.00487 0.00015 0.00000 0.01027 0.01073 0.00586 D3 -0.02468 -0.00011 0.00000 -0.00460 -0.00460 -0.02928 D4 -3.12365 0.00002 0.00000 0.00243 0.00266 -3.12099 D5 -0.00452 0.00018 0.00000 0.00362 0.00315 -0.00136 D6 3.13968 0.00013 0.00000 0.00797 0.00825 -3.13526 D7 3.11382 0.00032 0.00000 0.01161 0.01138 3.12520 D8 -0.02517 0.00027 0.00000 0.01596 0.01648 -0.00869 D9 1.59205 0.00005 0.00000 0.00347 0.00357 1.59562 D10 -1.59205 -0.00005 0.00000 -0.00347 -0.00357 -1.59562 D11 0.00487 -0.00015 0.00000 -0.01027 -0.01073 -0.00586 D12 3.12365 -0.00002 0.00000 -0.00243 -0.00266 3.12099 D13 -3.09410 -0.00003 0.00000 -0.00324 -0.00347 -3.09757 D14 0.02468 0.00011 0.00000 0.00460 0.00460 0.02928 D15 3.14159 0.00000 0.00000 0.00180 0.00000 3.14159 D16 -1.06167 -0.00001 0.00000 0.00175 0.00166 -1.06001 D17 1.06167 0.00001 0.00000 0.00185 -0.00166 1.06001 D18 0.00452 -0.00018 0.00000 -0.00362 -0.00315 0.00136 D19 -3.13968 -0.00013 0.00000 -0.00797 -0.00825 3.13526 D20 -3.11382 -0.00032 0.00000 -0.01161 -0.01138 -3.12520 D21 0.02517 -0.00027 0.00000 -0.01596 -0.01648 0.00869 D22 -0.01378 0.00050 0.00000 0.01734 0.01688 0.00309 D23 3.11678 0.00041 0.00000 0.01553 0.01529 3.13208 D24 3.13041 0.00046 0.00000 0.02169 0.02201 -3.13077 D25 -0.02221 0.00037 0.00000 0.01989 0.02042 -0.00179 D26 0.01378 -0.00050 0.00000 -0.01734 -0.01688 -0.00309 D27 -3.13041 -0.00046 0.00000 -0.02169 -0.02201 3.13077 D28 -3.11678 -0.00041 0.00000 -0.01553 -0.01529 -3.13208 D29 0.02221 -0.00037 0.00000 -0.01989 -0.02042 0.00179 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.052247 0.001800 NO RMS Displacement 0.008828 0.001200 NO Predicted change in Energy=-5.261586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002866 -0.016124 0.006258 2 6 0 -0.000050 0.000826 1.398120 3 8 0 1.195868 0.000983 2.087098 4 6 0 1.704240 1.298043 2.396219 5 6 0 -1.202348 -0.042324 2.098257 6 6 0 -2.404547 -0.095529 1.400750 7 6 0 -2.409035 -0.107365 0.008932 8 6 0 -1.203006 -0.069408 -0.684874 9 1 0 0.949651 -0.001342 -0.520300 10 1 0 -1.199892 -0.088546 -1.768534 11 1 0 -3.346227 -0.157734 -0.531620 12 1 0 -3.340132 -0.135073 1.946472 13 1 0 -1.182997 -0.047704 3.181530 14 1 0 2.639115 1.144216 2.932880 15 1 0 1.894932 1.873887 1.484827 16 1 0 1.005323 1.854548 3.029000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391968 0.000000 3 O 2.398633 1.380185 0.000000 4 C 3.214594 2.362959 1.427012 0.000000 5 C 2.414474 1.391968 2.398633 3.214594 0.000000 6 C 2.783263 2.406429 3.666522 4.451419 1.390910 7 C 2.413629 2.782941 4.162432 4.959167 2.413629 8 C 1.390910 2.406429 3.666522 4.451419 2.783263 9 H 1.083459 2.140624 2.618998 3.280836 3.389634 10 H 2.145172 3.387522 4.540218 5.263248 3.867068 11 H 3.394966 3.865998 5.245331 6.016539 3.394966 12 H 3.867068 3.387522 4.540218 5.263248 2.145172 13 H 3.389634 2.140624 2.618998 3.280836 1.083459 14 H 4.106252 3.260064 2.026152 1.088880 4.106252 15 H 3.055850 2.665864 2.087868 1.094804 3.693413 16 H 3.693413 2.665864 2.087868 1.094804 3.055850 6 7 8 9 10 6 C 0.000000 7 C 1.391875 0.000000 8 C 2.407117 1.391875 0.000000 9 H 3.866517 3.401780 2.160012 0.000000 10 H 3.390517 2.149830 1.083833 2.487213 0.000000 11 H 2.150508 1.083080 2.150508 4.298739 2.478204 12 H 1.083833 2.149830 3.390517 4.950262 4.287664 13 H 2.160012 3.401780 3.866517 4.272457 4.950262 14 H 5.415064 5.966552 5.415064 4.011364 6.193623 15 H 4.729819 4.962636 4.252202 2.903545 4.900351 16 H 4.252202 4.962636 4.729819 4.005616 5.626271 11 12 13 14 15 11 H 0.000000 12 H 2.478204 0.000000 13 H 4.298739 2.487213 0.000000 14 H 7.037198 6.193623 4.011364 0.000000 15 H 5.971875 5.626271 4.005616 1.784121 0.000000 16 H 5.971875 4.900351 2.903545 1.784121 1.782203 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 -0.199284 -0.182171 1.207237 2 6 0 -0.195757 0.510751 0.000000 3 8 0 -0.248438 1.889930 0.000000 4 6 0 1.024976 2.533962 0.000000 5 6 0 -0.199284 -0.182171 -1.207237 6 6 0 -0.199284 -1.573076 -1.203559 7 6 0 -0.197417 -2.272190 0.000000 8 6 0 -0.199284 -1.573076 1.203559 9 1 0 -0.215930 0.375128 2.136228 10 1 0 -0.208000 -2.112061 2.143832 11 1 0 -0.206333 -3.355233 0.000000 12 1 0 -0.208000 -2.112061 -2.143832 13 1 0 -0.215930 0.375128 -2.136228 14 1 0 0.829985 3.605241 0.000000 15 1 0 1.601861 2.266125 0.891102 16 1 0 1.601861 2.266125 -0.891102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8459787 1.5504972 1.2594467 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 345.7649567818 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-13362/200434/Gau-15071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001241 Ang= 0.14 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) = -346.872465914 A.U. after 9 cycles NFock= 9 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 0.000169288 0.000239840 0.000043479 2 6 -0.000551694 -0.000309202 -0.000321707 3 8 0.000519406 -0.000055225 0.000298542 4 6 -0.000257871 0.000033155 -0.000148146 5 6 0.000119938 0.000238767 0.000129140 6 6 -0.000236593 -0.000072848 -0.000190518 7 6 0.000273631 -0.000242177 0.000154608 8 6 -0.000282700 -0.000073850 -0.000110487 9 1 -0.000029183 0.000013376 0.000015102 10 1 0.000043544 -0.000028665 0.000069389 11 1 -0.000089975 0.000235425 -0.000048887 12 1 0.000082176 -0.000027825 0.000002332 13 1 -0.000001722 0.000013973 -0.000032565 14 1 -0.000005133 0.000127419 -0.000001362 15 1 0.000218734 -0.000044010 -0.000094863 16 1 0.000028155 -0.000048153 0.000235943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551694 RMS 0.000188250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578432 RMS 0.000098847 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 --- 0.01328 0.01678 0.01952 0.02113 0.02188 Eigenvalues --- 0.02198 0.02220 0.02247 0.02256 0.02414 Eigenvalues --- 0.02873 0.10058 0.10569 0.15678 0.15702 Eigenvalues --- 0.15952 0.15959 0.15972 0.15995 0.16000 Eigenvalues --- 0.16002 0.21844 0.21955 0.23403 0.24983 Eigenvalues --- 0.24999 0.34288 0.34288 0.34946 0.35064 Eigenvalues --- 0.35069 0.35574 0.35574 0.35610 0.41353 Eigenvalues --- 0.42094 0.42917 0.46212 0.46216 0.47226 Eigenvalues --- 0.48389 0.48984 Eigenvectors required to have negative eigenvalues: D16 D15 D17 D25 D29 1 0.57735 0.57735 0.57735 0.00000 0.00000 D23 D28 D21 D8 D24 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.328100008D-02 Lambda=-6.08245714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255870 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 ClnCor: largest displacement from symmetrization is 1.78D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63044 -0.00002 0.00000 -0.00005 0.00031 2.63075 R2 2.62844 0.00013 0.00000 0.00032 -0.00063 2.62781 R3 2.04744 -0.00003 0.00000 -0.00010 -0.00010 2.04734 R4 2.60817 0.00058 0.00000 0.00128 0.00128 2.60945 R5 2.63044 -0.00002 0.00000 -0.00005 0.00031 2.63075 R6 2.69666 0.00006 0.00000 0.00016 0.00016 2.69682 R7 2.05769 -0.00002 0.00000 -0.00007 -0.00009 2.05759 R8 2.06888 0.00009 0.00000 0.00029 0.00070 2.06958 R9 2.06888 0.00009 0.00000 0.00029 0.00070 2.06958 R10 2.62844 0.00013 0.00000 0.00032 -0.00063 2.62781 R11 2.04744 -0.00003 0.00000 -0.00010 -0.00010 2.04734 R12 2.63026 -0.00011 0.00000 -0.00027 0.00031 2.63058 R13 2.04815 -0.00007 0.00000 -0.00020 -0.00042 2.04772 R14 2.63026 -0.00011 0.00000 -0.00027 0.00031 2.63058 R15 2.04672 0.00009 0.00000 0.00028 0.00028 2.04700 R16 2.04815 -0.00007 0.00000 -0.00020 -0.00042 2.04772 A1 2.08921 -0.00003 0.00000 -0.00013 0.00009 2.08930 A2 2.08016 0.00001 0.00000 0.00005 0.00013 2.08029 A3 2.11371 0.00001 0.00000 0.00008 -0.00023 2.11348 A4 2.09133 -0.00001 0.00000 0.00001 0.00014 2.09147 A5 2.09946 0.00002 0.00000 0.00018 -0.00008 2.09938 A6 2.09133 -0.00001 0.00000 0.00001 0.00014 2.09147 A7 2.00086 -0.00014 0.00000 -0.00061 -0.00061 2.00025 A8 1.85899 0.00010 0.00000 0.00034 0.00034 1.85933 A9 1.93885 0.00000 0.00000 0.00019 0.00027 1.93912 A10 1.93885 0.00000 0.00000 0.00019 0.00027 1.93912 A11 1.91245 -0.00016 0.00000 -0.00130 -0.00516 1.90729 A12 1.91245 -0.00016 0.00000 -0.00130 -0.00516 1.90729 A13 1.90180 0.00021 0.00000 0.00178 0.00890 1.91070 A14 2.08921 -0.00003 0.00000 -0.00013 0.00009 2.08930 A15 2.08016 0.00001 0.00000 0.00005 0.00013 2.08029 A16 2.11371 0.00001 0.00000 0.00008 -0.00023 2.11348 A17 2.09968 -0.00001 0.00000 -0.00008 -0.00009 2.09958 A18 2.08863 -0.00004 0.00000 -0.00028 0.00061 2.08924 A19 2.09485 0.00005 0.00000 0.00037 -0.00051 2.09435 A20 2.08912 0.00006 0.00000 0.00026 0.00010 2.08921 A21 2.09700 -0.00003 0.00000 -0.00010 -0.00002 2.09697 A22 2.09700 -0.00003 0.00000 -0.00010 -0.00002 2.09697 A23 2.09968 -0.00001 0.00000 -0.00008 -0.00009 2.09958 A24 2.08863 -0.00004 0.00000 -0.00028 0.00061 2.08924 A25 2.09485 0.00005 0.00000 0.00037 -0.00051 2.09435 D1 3.09757 0.00002 0.00000 0.00171 0.00110 3.09867 D2 0.00586 -0.00007 0.00000 -0.00266 -0.00389 0.00197 D3 -0.02928 0.00004 0.00000 0.00202 0.00201 -0.02727 D4 -3.12099 -0.00005 0.00000 -0.00235 -0.00297 -3.12397 D5 -0.00136 0.00004 0.00000 0.00138 0.00262 0.00126 D6 -3.13526 0.00001 0.00000 0.00098 0.00019 -3.13506 D7 3.12520 0.00002 0.00000 0.00108 0.00169 3.12689 D8 -0.00869 -0.00001 0.00000 0.00067 -0.00074 -0.00943 D9 1.59562 -0.00005 0.00000 -0.00218 -0.00248 1.59314 D10 -1.59562 0.00005 0.00000 0.00218 0.00248 -1.59314 D11 -0.00586 0.00007 0.00000 0.00266 0.00389 -0.00197 D12 3.12099 0.00005 0.00000 0.00235 0.00297 3.12397 D13 -3.09757 -0.00002 0.00000 -0.00171 -0.00110 -3.09867 D14 0.02928 -0.00004 0.00000 -0.00202 -0.00201 0.02727 D15 3.14159 0.00000 0.00000 -0.00484 0.00000 3.14159 D16 -1.06001 -0.00013 0.00000 -0.00610 -0.00587 -1.06588 D17 1.06001 0.00013 0.00000 -0.00358 0.00587 1.06588 D18 0.00136 -0.00004 0.00000 -0.00138 -0.00262 -0.00126 D19 3.13526 -0.00001 0.00000 -0.00098 -0.00019 3.13506 D20 -3.12520 -0.00002 0.00000 -0.00108 -0.00169 -3.12689 D21 0.00869 0.00001 0.00000 -0.00067 0.00074 0.00943 D22 0.00309 0.00001 0.00000 0.00012 0.00136 0.00445 D23 3.13208 0.00012 0.00000 0.00610 0.00672 3.13880 D24 -3.13077 -0.00002 0.00000 -0.00028 -0.00108 -3.13185 D25 -0.00179 0.00009 0.00000 0.00569 0.00428 0.00249 D26 -0.00309 -0.00001 0.00000 -0.00012 -0.00136 -0.00445 D27 3.13077 0.00002 0.00000 0.00028 0.00108 3.13185 D28 -3.13208 -0.00012 0.00000 -0.00610 -0.00672 -3.13880 D29 0.00179 -0.00009 0.00000 -0.00569 -0.00428 -0.00249 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010332 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy= 4.834881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003070 -0.016675 0.006234 2 6 0 0.000297 -0.001823 1.398286 3 8 0 1.196791 0.000119 2.087619 4 6 0 1.703048 1.298384 2.395536 5 6 0 -1.202261 -0.042878 2.098435 6 6 0 -2.404183 -0.096549 1.401151 7 6 0 -2.408626 -0.107804 0.009163 8 6 0 -1.202465 -0.070424 -0.684779 9 1 0 0.949679 -0.000778 -0.520499 10 1 0 -1.200018 -0.088123 -1.768241 11 1 0 -3.346200 -0.152266 -0.531537 12 1 0 -3.339946 -0.134643 1.946224 13 1 0 -1.183161 -0.047145 3.181664 14 1 0 2.638164 1.146980 2.932367 15 1 0 1.898569 1.871958 1.483291 16 1 0 1.005840 1.852551 3.032881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392134 0.000000 3 O 2.399461 1.380862 0.000000 4 C 3.213732 2.363135 1.427096 0.000000 5 C 2.414708 1.392134 2.399461 3.213732 0.000000 6 C 2.783350 2.406346 3.667096 4.450167 1.390576 7 C 2.413419 2.782769 4.163010 4.957621 2.413419 8 C 1.390576 2.406346 3.667096 4.450167 2.783350 9 H 1.083406 2.140809 2.619798 3.280038 3.389901 10 H 2.145061 3.387491 4.540939 5.261866 3.866941 11 H 3.394878 3.865992 5.246138 6.013905 3.394878 12 H 3.866941 3.387491 4.540939 5.261866 2.145061 13 H 3.389901 2.140809 2.619798 3.280038 1.083406 14 H 4.106101 3.260597 2.026437 1.088831 4.106101 15 H 3.056395 2.668655 2.088417 1.095175 3.695963 16 H 3.695963 2.668655 2.088417 1.095175 3.056395 6 7 8 9 10 6 C 0.000000 7 C 1.392040 0.000000 8 C 2.407470 1.392040 0.000000 9 H 3.866561 3.401501 2.159528 0.000000 10 H 3.390446 2.149484 1.083609 2.487104 0.000000 11 H 2.150764 1.083227 2.150764 4.298564 2.477832 12 H 1.083609 2.149484 3.390446 4.950103 4.287039 13 H 2.159528 3.401501 3.866561 4.272841 4.950103 14 H 5.414448 5.965709 5.414448 4.011310 6.192966 15 H 4.732382 4.964317 4.253209 2.902190 4.900573 16 H 4.253209 4.964317 4.732382 4.008053 5.628747 11 12 13 14 15 11 H 0.000000 12 H 2.477832 0.000000 13 H 4.298564 2.487104 0.000000 14 H 7.035573 6.192966 4.011310 0.000000 15 H 5.971987 5.628747 4.008053 1.781128 0.000000 16 H 5.971987 4.900573 2.902190 1.781128 1.788455 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 -0.199149 -0.182369 1.207354 2 6 0 -0.197964 0.510691 0.000000 3 8 0 -0.249362 1.890597 0.000000 4 6 0 1.025129 2.532684 0.000000 5 6 0 -0.199149 -0.182369 -1.207354 6 6 0 -0.199149 -1.572941 -1.203735 7 6 0 -0.196461 -2.272077 0.000000 8 6 0 -0.199149 -1.572941 1.203735 9 1 0 -0.214865 0.374728 2.136420 10 1 0 -0.206217 -2.112351 2.143519 11 1 0 -0.199085 -3.355300 0.000000 12 1 0 -0.206217 -2.112351 -2.143519 13 1 0 -0.214865 0.374728 -2.136420 14 1 0 0.832179 3.604282 0.000000 15 1 0 1.599658 2.268711 0.894227 16 1 0 1.599658 2.268711 -0.894227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8431673 1.5506681 1.2595790 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 345.7436949896 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-13362/200434/Gau-15071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000176 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) = -346.872463086 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 0.000429321 -0.000109174 0.000316921 2 6 -0.000389097 0.000231792 -0.000221259 3 8 0.000107472 0.000008894 0.000062027 4 6 0.000461118 -0.000177641 0.000263428 5 6 0.000490695 -0.000107839 0.000210388 6 6 -0.000344446 0.000106627 -0.000627022 7 6 0.000275339 -0.000054903 0.000157937 8 6 -0.000716322 0.000098543 0.000018476 9 1 0.000022605 -0.000012905 0.000021112 10 1 0.000099843 -0.000017770 -0.000080051 11 1 0.000009314 -0.000020697 0.000005107 12 1 -0.000018962 -0.000020353 0.000126170 13 1 0.000029742 -0.000012750 0.000008724 14 1 0.000138812 -0.000212750 0.000077306 15 1 -0.000545408 0.000145079 0.000260307 16 1 -0.000050026 0.000155848 -0.000599571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716322 RMS 0.000258434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585935 RMS 0.000151713 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 --- 0.01328 0.01880 0.01952 0.02112 0.02198 Eigenvalues --- 0.02217 0.02232 0.02247 0.02257 0.02643 Eigenvalues --- 0.02962 0.08928 0.10569 0.15372 0.15683 Eigenvalues --- 0.15727 0.15953 0.15962 0.15969 0.16000 Eigenvalues --- 0.16002 0.21850 0.21952 0.23402 0.24944 Eigenvalues --- 0.24987 0.34288 0.34294 0.34871 0.35069 Eigenvalues --- 0.35069 0.35574 0.35574 0.35610 0.41340 Eigenvalues --- 0.42076 0.42917 0.46212 0.46225 0.47227 Eigenvalues --- 0.48380 0.48826 Eigenvectors required to have negative eigenvalues: D16 D15 D17 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=1.328100008D-02 Lambda=-1.16204384D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126176 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 2.42D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63075 -0.00021 0.00000 -0.00042 -0.00037 2.63038 R2 2.62781 0.00040 0.00000 0.00089 0.00076 2.62857 R3 2.04734 0.00001 0.00000 0.00001 0.00001 2.04735 R4 2.60945 0.00013 0.00000 0.00015 0.00015 2.60960 R5 2.63075 -0.00021 0.00000 -0.00042 -0.00037 2.63038 R6 2.69682 -0.00008 0.00000 -0.00010 -0.00010 2.69672 R7 2.05759 0.00019 0.00000 0.00029 0.00029 2.05788 R8 2.06958 -0.00024 0.00000 -0.00057 -0.00051 2.06907 R9 2.06958 -0.00024 0.00000 -0.00057 -0.00051 2.06907 R10 2.62781 0.00040 0.00000 0.00089 0.00076 2.62857 R11 2.04734 0.00001 0.00000 0.00001 0.00001 2.04735 R12 2.63058 -0.00023 0.00000 -0.00055 -0.00047 2.63011 R13 2.04772 0.00008 0.00000 0.00022 0.00019 2.04792 R14 2.63058 -0.00023 0.00000 -0.00055 -0.00047 2.63011 R15 2.04700 -0.00001 0.00000 -0.00001 -0.00001 2.04699 R16 2.04772 0.00008 0.00000 0.00022 0.00019 2.04792 A1 2.08930 -0.00005 0.00000 -0.00022 -0.00019 2.08911 A2 2.08029 0.00000 0.00000 -0.00008 -0.00006 2.08023 A3 2.11348 0.00006 0.00000 0.00030 0.00026 2.11375 A4 2.09147 -0.00004 0.00000 -0.00019 -0.00017 2.09130 A5 2.09938 0.00007 0.00000 0.00029 0.00026 2.09964 A6 2.09147 -0.00004 0.00000 -0.00019 -0.00017 2.09130 A7 2.00025 -0.00009 0.00000 -0.00020 -0.00020 2.00005 A8 1.85933 -0.00005 0.00000 0.00032 0.00031 1.85964 A9 1.93912 0.00001 0.00000 -0.00027 -0.00026 1.93887 A10 1.93912 0.00001 0.00000 -0.00027 -0.00026 1.93887 A11 1.90729 0.00033 0.00000 0.00345 0.00293 1.91022 A12 1.90729 0.00033 0.00000 0.00345 0.00293 1.91022 A13 1.91070 -0.00059 0.00000 -0.00629 -0.00532 1.90538 A14 2.08930 -0.00005 0.00000 -0.00022 -0.00019 2.08911 A15 2.08029 0.00000 0.00000 -0.00008 -0.00006 2.08023 A16 2.11348 0.00006 0.00000 0.00030 0.00026 2.11375 A17 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09958 A18 2.08924 -0.00010 0.00000 -0.00078 -0.00066 2.08858 A19 2.09435 0.00010 0.00000 0.00078 0.00066 2.09501 A20 2.08921 0.00003 0.00000 0.00016 0.00014 2.08935 A21 2.09697 -0.00002 0.00000 -0.00008 -0.00007 2.09690 A22 2.09697 -0.00002 0.00000 -0.00008 -0.00007 2.09690 A23 2.09958 0.00000 0.00000 -0.00001 -0.00001 2.09958 A24 2.08924 -0.00010 0.00000 -0.00078 -0.00066 2.08858 A25 2.09435 0.00010 0.00000 0.00078 0.00066 2.09501 D1 3.09867 -0.00001 0.00000 -0.00022 -0.00030 3.09837 D2 0.00197 0.00004 0.00000 0.00181 0.00164 0.00361 D3 -0.02727 -0.00002 0.00000 -0.00073 -0.00073 -0.02800 D4 -3.12397 0.00003 0.00000 0.00130 0.00121 -3.12276 D5 0.00126 -0.00003 0.00000 -0.00139 -0.00122 0.00004 D6 -3.13506 0.00000 0.00000 0.00034 0.00023 -3.13483 D7 3.12689 -0.00002 0.00000 -0.00087 -0.00079 3.12610 D8 -0.00943 0.00001 0.00000 0.00086 0.00067 -0.00876 D9 1.59314 0.00003 0.00000 0.00100 0.00096 1.59410 D10 -1.59314 -0.00003 0.00000 -0.00100 -0.00096 -1.59410 D11 -0.00197 -0.00004 0.00000 -0.00181 -0.00164 -0.00361 D12 3.12397 -0.00003 0.00000 -0.00130 -0.00121 3.12276 D13 -3.09867 0.00001 0.00000 0.00022 0.00030 -3.09837 D14 0.02727 0.00002 0.00000 0.00073 0.00073 0.02800 D15 3.14159 0.00000 0.00000 -0.00066 0.00000 3.14159 D16 -1.06588 0.00037 0.00000 0.00355 0.00358 -1.06230 D17 1.06588 -0.00037 0.00000 -0.00487 -0.00358 1.06230 D18 -0.00126 0.00003 0.00000 0.00139 0.00122 -0.00004 D19 3.13506 0.00000 0.00000 -0.00034 -0.00023 3.13483 D20 -3.12689 0.00002 0.00000 0.00087 0.00079 -3.12610 D21 0.00943 -0.00001 0.00000 -0.00086 -0.00067 0.00876 D22 0.00445 -0.00002 0.00000 -0.00097 -0.00081 0.00365 D23 3.13880 -0.00003 0.00000 -0.00134 -0.00126 3.13754 D24 -3.13185 0.00001 0.00000 0.00077 0.00066 -3.13119 D25 0.00249 0.00001 0.00000 0.00040 0.00021 0.00270 D26 -0.00445 0.00002 0.00000 0.00097 0.00081 -0.00365 D27 3.13185 -0.00001 0.00000 -0.00077 -0.00066 3.13119 D28 -3.13880 0.00003 0.00000 0.00134 0.00126 -3.13754 D29 -0.00249 -0.00001 0.00000 -0.00040 -0.00021 -0.00270 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004871 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-5.683334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003307 -0.016651 0.006462 2 6 0 0.000328 -0.001163 1.398312 3 8 0 1.196896 -0.000263 2.087675 4 6 0 1.703760 1.297626 2.395937 5 6 0 -1.201945 -0.042852 2.098525 6 6 0 -2.404199 -0.095852 1.400960 7 6 0 -2.408539 -0.107243 0.009220 8 6 0 -1.202645 -0.069731 -0.684684 9 1 0 0.950043 -0.001374 -0.520076 10 1 0 -1.199525 -0.088132 -1.768234 11 1 0 -3.346081 -0.152345 -0.531469 12 1 0 -3.339692 -0.134658 1.946647 13 1 0 -1.182607 -0.047736 3.181755 14 1 0 2.638979 1.145941 2.932823 15 1 0 1.896002 1.872308 1.484015 16 1 0 1.005175 1.852942 3.030303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391939 0.000000 3 O 2.399244 1.380941 0.000000 4 C 3.213791 2.363004 1.427043 0.000000 5 C 2.414549 1.391939 2.399244 3.213791 0.000000 6 C 2.783339 2.406391 3.667233 4.450515 1.390979 7 C 2.413548 2.782709 4.163001 4.957930 2.413548 8 C 1.390979 2.406391 3.667233 4.450515 2.783339 9 H 1.083414 2.140601 2.619408 3.280034 3.389667 10 H 2.145102 3.387363 4.540770 5.262101 3.867025 11 H 3.395023 3.865924 5.246112 6.014401 3.395023 12 H 3.867025 3.387363 4.540770 5.262101 2.145102 13 H 3.389667 2.140601 2.619408 3.280034 1.083414 14 H 4.106334 3.260836 2.026737 1.088986 4.106334 15 H 3.055097 2.666611 2.087983 1.094905 3.693607 16 H 3.693607 2.666611 2.087983 1.094905 3.055097 6 7 8 9 10 6 C 0.000000 7 C 1.391793 0.000000 8 C 2.407140 1.391793 0.000000 9 H 3.866554 3.401681 2.160054 0.000000 10 H 3.390440 2.149749 1.083711 2.487181 0.000000 11 H 2.150492 1.083220 2.150492 4.298791 2.478187 12 H 1.083711 2.149749 3.390440 4.950183 4.287518 13 H 2.160054 3.401681 3.866554 4.272458 4.950183 14 H 5.415006 5.966185 5.415006 4.011402 6.193302 15 H 4.729933 4.962127 4.251633 2.902052 4.899259 16 H 4.251633 4.962127 4.729933 4.005836 5.626227 11 12 13 14 15 11 H 0.000000 12 H 2.478187 0.000000 13 H 4.298791 2.487181 0.000000 14 H 7.036179 6.193302 4.011402 0.000000 15 H 5.969994 5.626227 4.005836 1.782882 0.000000 16 H 5.969994 4.899259 2.902052 1.782882 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 -0.199337 -0.182102 1.207274 2 6 0 -0.197165 0.510703 0.000000 3 8 0 -0.248927 1.890674 0.000000 4 6 0 1.025479 2.532814 0.000000 5 6 0 -0.199337 -0.182102 -1.207274 6 6 0 -0.199337 -1.573076 -1.203570 7 6 0 -0.197136 -2.272005 0.000000 8 6 0 -0.199337 -1.573076 1.203570 9 1 0 -0.215405 0.375186 2.136229 10 1 0 -0.207399 -2.111970 2.143759 11 1 0 -0.200936 -3.355219 0.000000 12 1 0 -0.207399 -2.111970 -2.143759 13 1 0 -0.215405 0.375186 -2.136229 14 1 0 0.832773 3.604613 0.000000 15 1 0 1.601107 2.265923 0.892322 16 1 0 1.601107 2.265923 -0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8441871 1.5506141 1.2596038 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 345.7520309282 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-13362/200434/Gau-15071.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000149 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) = -346.872468848 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000133364 0.000015075 0.000069721 2 6 -0.000200458 0.000007651 -0.000115389 3 8 0.000125753 -0.000031715 0.000072050 4 6 0.000090311 -0.000054741 0.000051343 5 6 0.000127050 0.000014938 0.000080681 6 6 -0.000098321 0.000000419 -0.000143924 7 6 0.000086295 -0.000017649 0.000049494 8 6 -0.000173823 -0.000001222 -0.000012870 9 1 -0.000005288 -0.000004998 0.000000323 10 1 0.000032981 0.000001231 -0.000009586 11 1 -0.000003470 0.000012960 -0.000001837 12 1 0.000008240 0.000000694 0.000033358 13 1 -0.000002319 -0.000004933 -0.000004830 14 1 -0.000019712 -0.000052354 -0.000012012 15 1 -0.000082704 0.000056617 0.000027984 16 1 -0.000017898 0.000058026 -0.000084506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200458 RMS 0.000069770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117678 RMS 0.000033980 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 --- 0.01328 0.01915 0.01952 0.02104 0.02198 Eigenvalues --- 0.02204 0.02221 0.02247 0.02257 0.02814 Eigenvalues --- 0.02883 0.08847 0.10569 0.15066 0.15679 Eigenvalues --- 0.15699 0.15952 0.15970 0.15973 0.16000 Eigenvalues --- 0.16004 0.21847 0.21937 0.23244 0.24821 Eigenvalues --- 0.24985 0.34288 0.34318 0.34863 0.35069 Eigenvalues --- 0.35071 0.35573 0.35574 0.35609 0.41335 Eigenvalues --- 0.42065 0.42917 0.46067 0.46212 0.47226 Eigenvalues --- 0.48128 0.48629 Eigenvectors required to have negative eigenvalues: D16 D15 D17 D23 D28 1 0.57735 0.57735 0.57735 0.00000 0.00000 D25 D29 D22 D26 D24 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=1.328100008D-02 Lambda=-4.98566492D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037245 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.81D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63038 -0.00005 0.00000 -0.00012 -0.00011 2.63028 R2 2.62857 0.00008 0.00000 0.00021 0.00017 2.62874 R3 2.04735 0.00000 0.00000 -0.00002 -0.00002 2.04734 R4 2.60960 0.00011 0.00000 0.00027 0.00027 2.60987 R5 2.63038 -0.00005 0.00000 -0.00012 -0.00011 2.63028 R6 2.69672 0.00000 0.00000 0.00000 0.00000 2.69672 R7 2.05788 -0.00002 0.00000 -0.00010 -0.00010 2.05779 R8 2.06907 -0.00001 0.00000 0.00001 0.00002 2.06909 R9 2.06907 -0.00001 0.00000 0.00001 0.00002 2.06909 R10 2.62857 0.00008 0.00000 0.00021 0.00017 2.62874 R11 2.04735 0.00000 0.00000 -0.00002 -0.00002 2.04734 R12 2.63011 -0.00005 0.00000 -0.00012 -0.00010 2.63001 R13 2.04792 0.00001 0.00000 0.00003 0.00002 2.04793 R14 2.63011 -0.00005 0.00000 -0.00012 -0.00010 2.63001 R15 2.04699 0.00000 0.00000 0.00002 0.00002 2.04701 R16 2.04792 0.00001 0.00000 0.00003 0.00002 2.04793 A1 2.08911 -0.00003 0.00000 -0.00015 -0.00014 2.08897 A2 2.08023 0.00002 0.00000 0.00009 0.00010 2.08033 A3 2.11375 0.00001 0.00000 0.00005 0.00004 2.11379 A4 2.09130 -0.00002 0.00000 -0.00012 -0.00011 2.09119 A5 2.09964 0.00005 0.00000 0.00024 0.00023 2.09986 A6 2.09130 -0.00002 0.00000 -0.00012 -0.00011 2.09119 A7 2.00005 -0.00006 0.00000 -0.00027 -0.00027 1.99977 A8 1.85964 -0.00005 0.00000 -0.00027 -0.00027 1.85938 A9 1.93887 0.00003 0.00000 0.00018 0.00018 1.93905 A10 1.93887 0.00003 0.00000 0.00018 0.00018 1.93905 A11 1.91022 0.00006 0.00000 0.00061 0.00046 1.91068 A12 1.91022 0.00006 0.00000 0.00061 0.00046 1.91068 A13 1.90538 -0.00012 0.00000 -0.00125 -0.00098 1.90440 A14 2.08911 -0.00003 0.00000 -0.00015 -0.00014 2.08897 A15 2.08023 0.00002 0.00000 0.00009 0.00010 2.08033 A16 2.11375 0.00001 0.00000 0.00005 0.00004 2.11379 A17 2.09958 -0.00001 0.00000 -0.00003 -0.00003 2.09954 A18 2.08858 -0.00003 0.00000 -0.00026 -0.00023 2.08835 A19 2.09501 0.00004 0.00000 0.00030 0.00026 2.09527 A20 2.08935 0.00002 0.00000 0.00012 0.00012 2.08947 A21 2.09690 -0.00001 0.00000 -0.00006 -0.00006 2.09685 A22 2.09690 -0.00001 0.00000 -0.00006 -0.00006 2.09685 A23 2.09958 -0.00001 0.00000 -0.00003 -0.00003 2.09954 A24 2.08858 -0.00003 0.00000 -0.00026 -0.00023 2.08835 A25 2.09501 0.00004 0.00000 0.00030 0.00026 2.09527 D1 3.09837 0.00000 0.00000 0.00014 0.00012 3.09849 D2 0.00361 0.00000 0.00000 0.00012 0.00007 0.00368 D3 -0.02800 0.00000 0.00000 0.00014 0.00014 -0.02785 D4 -3.12276 0.00000 0.00000 0.00012 0.00010 -3.12266 D5 0.00004 0.00000 0.00000 -0.00009 -0.00005 -0.00001 D6 -3.13483 0.00000 0.00000 0.00011 0.00008 -3.13475 D7 3.12610 0.00000 0.00000 -0.00010 -0.00008 3.12603 D8 -0.00876 0.00000 0.00000 0.00011 0.00005 -0.00871 D9 1.59410 0.00000 0.00000 -0.00001 -0.00003 1.59407 D10 -1.59410 0.00000 0.00000 0.00001 0.00003 -1.59407 D11 -0.00361 0.00000 0.00000 -0.00012 -0.00007 -0.00368 D12 3.12276 0.00000 0.00000 -0.00012 -0.00010 3.12266 D13 -3.09837 0.00000 0.00000 -0.00014 -0.00012 -3.09849 D14 0.02800 0.00000 0.00000 -0.00014 -0.00014 0.02785 D15 3.14159 0.00000 0.00000 -0.00018 0.00000 3.14159 D16 -1.06230 0.00005 0.00000 0.00049 0.00050 -1.06180 D17 1.06230 -0.00005 0.00000 -0.00086 -0.00050 1.06180 D18 -0.00004 0.00000 0.00000 0.00009 0.00005 0.00001 D19 3.13483 0.00000 0.00000 -0.00011 -0.00008 3.13475 D20 -3.12610 0.00000 0.00000 0.00010 0.00008 -3.12603 D21 0.00876 0.00000 0.00000 -0.00011 -0.00005 0.00871 D22 0.00365 0.00000 0.00000 -0.00007 -0.00002 0.00363 D23 3.13754 0.00000 0.00000 0.00026 0.00028 3.13782 D24 -3.13119 0.00000 0.00000 0.00014 0.00011 -3.13108 D25 0.00270 0.00001 0.00000 0.00046 0.00041 0.00311 D26 -0.00365 0.00000 0.00000 0.00007 0.00002 -0.00363 D27 3.13119 0.00000 0.00000 -0.00014 -0.00011 3.13108 D28 -3.13754 0.00000 0.00000 -0.00026 -0.00028 -3.13782 D29 -0.00270 -0.00001 0.00000 -0.00046 -0.00041 -0.00311 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-2.396069D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,8) 1.391 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3809 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.3919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.427 -DE/DX = 0.0 ! ! R7 R(4,14) 1.089 -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) 1.391 -DE/DX = 0.0001 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3918 -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) 119.6971 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.1883 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.1087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8227 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3003 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8227 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5943 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 106.5497 -DE/DX = -0.0001 ! ! A9 A(3,4,15) 111.0888 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.0888 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4475 -DE/DX = 0.0001 ! ! A12 A(14,4,16) 109.4475 -DE/DX = 0.0001 ! ! A13 A(15,4,16) 109.17 -DE/DX = -0.0001 ! ! A14 A(2,5,6) 119.6971 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.1883 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.1087 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2969 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6668 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0351 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7111 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1437 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1437 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.2969 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6668 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0351 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.5235 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 0.2068 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -1.6041 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -178.9208 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.002 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6124 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.1125 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.502 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 91.3352 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) -91.3352 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -0.2068 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) 178.9208 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) -177.5235 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) 1.6041 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.8654 -DE/DX = 0.0001 ! ! D17 D(2,3,4,16) 60.8654 -DE/DX = -0.0001 ! ! D18 D(2,5,6,7) -0.002 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.6124 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.1125 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.502 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.209 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.7679 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.404 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.1549 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.209 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.404 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.7679 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) -0.1549 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003307 -0.016651 0.006462 2 6 0 0.000328 -0.001163 1.398312 3 8 0 1.196896 -0.000263 2.087675 4 6 0 1.703760 1.297626 2.395937 5 6 0 -1.201945 -0.042852 2.098525 6 6 0 -2.404199 -0.095852 1.400960 7 6 0 -2.408539 -0.107243 0.009220 8 6 0 -1.202645 -0.069731 -0.684684 9 1 0 0.950043 -0.001374 -0.520076 10 1 0 -1.199525 -0.088132 -1.768234 11 1 0 -3.346081 -0.152345 -0.531469 12 1 0 -3.339692 -0.134658 1.946647 13 1 0 -1.182607 -0.047736 3.181755 14 1 0 2.638979 1.145941 2.932823 15 1 0 1.896002 1.872308 1.484015 16 1 0 1.005175 1.852942 3.030303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391939 0.000000 3 O 2.399244 1.380941 0.000000 4 C 3.213791 2.363004 1.427043 0.000000 5 C 2.414549 1.391939 2.399244 3.213791 0.000000 6 C 2.783339 2.406391 3.667233 4.450515 1.390979 7 C 2.413548 2.782709 4.163001 4.957930 2.413548 8 C 1.390979 2.406391 3.667233 4.450515 2.783339 9 H 1.083414 2.140601 2.619408 3.280034 3.389667 10 H 2.145102 3.387363 4.540770 5.262101 3.867025 11 H 3.395023 3.865924 5.246112 6.014401 3.395023 12 H 3.867025 3.387363 4.540770 5.262101 2.145102 13 H 3.389667 2.140601 2.619408 3.280034 1.083414 14 H 4.106334 3.260836 2.026737 1.088986 4.106334 15 H 3.055097 2.666611 2.087983 1.094905 3.693607 16 H 3.693607 2.666611 2.087983 1.094905 3.055097 6 7 8 9 10 6 C 0.000000 7 C 1.391793 0.000000 8 C 2.407140 1.391793 0.000000 9 H 3.866554 3.401681 2.160054 0.000000 10 H 3.390440 2.149749 1.083711 2.487181 0.000000 11 H 2.150492 1.083220 2.150492 4.298791 2.478187 12 H 1.083711 2.149749 3.390440 4.950183 4.287518 13 H 2.160054 3.401681 3.866554 4.272458 4.950183 14 H 5.415006 5.966185 5.415006 4.011402 6.193302 15 H 4.729933 4.962127 4.251633 2.902052 4.899259 16 H 4.251633 4.962127 4.729933 4.005836 5.626227 11 12 13 14 15 11 H 0.000000 12 H 2.478187 0.000000 13 H 4.298791 2.487181 0.000000 14 H 7.036179 6.193302 4.011402 0.000000 15 H 5.969994 5.626227 4.005836 1.782882 0.000000 16 H 5.969994 4.899259 2.902052 1.782882 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 -0.199337 -0.182102 1.207274 2 6 0 -0.197165 0.510703 0.000000 3 8 0 -0.248927 1.890674 0.000000 4 6 0 1.025479 2.532814 0.000000 5 6 0 -0.199337 -0.182102 -1.207274 6 6 0 -0.199337 -1.573076 -1.203570 7 6 0 -0.197136 -2.272005 0.000000 8 6 0 -0.199337 -1.573076 1.203570 9 1 0 -0.215405 0.375186 2.136229 10 1 0 -0.207399 -2.111970 2.143759 11 1 0 -0.200936 -3.355219 0.000000 12 1 0 -0.207399 -2.111970 -2.143759 13 1 0 -0.215405 0.375186 -2.136229 14 1 0 0.832773 3.604613 0.000000 15 1 0 1.601107 2.265923 0.892322 16 1 0 1.601107 2.265923 -0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8441871 1.5506141 1.2596038 ********************************************************************** 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 -- -19.14060 -10.22955 -10.22092 -10.17945 -10.17943 Alpha occ. eigenvalues -- -10.17564 -10.17564 -10.17521 -1.05550 -0.86005 Alpha occ. eigenvalues -- -0.75609 -0.75577 -0.69274 -0.61890 -0.59723 Alpha occ. eigenvalues -- -0.53492 -0.49173 -0.48195 -0.46433 -0.44806 Alpha occ. eigenvalues -- -0.43764 -0.42862 -0.38370 -0.36981 -0.36031 Alpha occ. eigenvalues -- -0.34599 -0.28061 -0.26202 -0.24983 Alpha virt. eigenvalues -- -0.01932 -0.01415 0.00280 0.01625 0.02203 Alpha virt. eigenvalues -- 0.03417 0.04255 0.04494 0.04763 0.06181 Alpha virt. eigenvalues -- 0.07250 0.07493 0.08791 0.08990 0.10862 Alpha virt. eigenvalues -- 0.12062 0.12252 0.12353 0.12790 0.14358 Alpha virt. eigenvalues -- 0.14549 0.15093 0.16000 0.16002 0.17178 Alpha virt. eigenvalues -- 0.17544 0.17664 0.19805 0.20003 0.20108 Alpha virt. eigenvalues -- 0.20547 0.20682 0.21684 0.22336 0.22883 Alpha virt. eigenvalues -- 0.23371 0.23996 0.24119 0.26197 0.26311 Alpha virt. eigenvalues -- 0.27523 0.30095 0.31766 0.33116 0.33943 Alpha virt. eigenvalues -- 0.33965 0.35287 0.36415 0.38296 0.43006 Alpha virt. eigenvalues -- 0.44277 0.45143 0.47472 0.48928 0.50453 Alpha virt. eigenvalues -- 0.50913 0.50992 0.51938 0.51948 0.54760 Alpha virt. eigenvalues -- 0.54854 0.56670 0.57130 0.58493 0.59248 Alpha virt. eigenvalues -- 0.61069 0.61778 0.63223 0.63345 0.64255 Alpha virt. eigenvalues -- 0.64434 0.65341 0.67836 0.69263 0.70173 Alpha virt. eigenvalues -- 0.71061 0.74585 0.75243 0.76293 0.76549 Alpha virt. eigenvalues -- 0.77432 0.77599 0.80108 0.81119 0.82822 Alpha virt. eigenvalues -- 0.83101 0.84192 0.84272 0.87013 0.88442 Alpha virt. eigenvalues -- 0.89480 0.91314 1.00044 1.00455 1.02087 Alpha virt. eigenvalues -- 1.07616 1.09999 1.11081 1.13565 1.13817 Alpha virt. eigenvalues -- 1.14542 1.17798 1.23220 1.24090 1.25677 Alpha virt. eigenvalues -- 1.26001 1.26533 1.29847 1.31282 1.32312 Alpha virt. eigenvalues -- 1.33348 1.33741 1.35505 1.35647 1.39168 Alpha virt. eigenvalues -- 1.44412 1.48140 1.50562 1.51757 1.53647 Alpha virt. eigenvalues -- 1.54462 1.56261 1.58363 1.63916 1.64473 Alpha virt. eigenvalues -- 1.67505 1.68598 1.74921 1.77886 1.79723 Alpha virt. eigenvalues -- 1.87035 1.90872 1.90899 1.96015 1.99553 Alpha virt. eigenvalues -- 2.03647 2.04431 2.18181 2.18757 2.19943 Alpha virt. eigenvalues -- 2.22812 2.25486 2.30298 2.32211 2.33723 Alpha virt. eigenvalues -- 2.33778 2.36997 2.40623 2.49613 2.61161 Alpha virt. eigenvalues -- 2.62804 2.64530 2.65354 2.66657 2.68730 Alpha virt. eigenvalues -- 2.69720 2.74524 2.75025 2.76265 2.77503 Alpha virt. eigenvalues -- 2.83980 2.84079 2.86585 2.88010 2.89351 Alpha virt. eigenvalues -- 2.94787 2.98139 3.03043 3.05345 3.11228 Alpha virt. eigenvalues -- 3.11719 3.15063 3.15481 3.19321 3.20429 Alpha virt. eigenvalues -- 3.23791 3.26569 3.28640 3.29627 3.30074 Alpha virt. eigenvalues -- 3.30898 3.34531 3.39185 3.39542 3.41654 Alpha virt. eigenvalues -- 3.42882 3.45621 3.46408 3.47514 3.53724 Alpha virt. eigenvalues -- 3.56437 3.57461 3.57696 3.60223 3.62250 Alpha virt. eigenvalues -- 3.62496 3.63568 3.70497 3.74375 3.76103 Alpha virt. eigenvalues -- 3.76430 3.82098 3.82661 3.86302 3.88513 Alpha virt. eigenvalues -- 3.88968 3.93837 3.95656 3.96876 4.01256 Alpha virt. eigenvalues -- 4.16408 4.18109 4.23355 4.45031 4.52446 Alpha virt. eigenvalues -- 4.62690 4.80017 4.82104 5.18453 5.37338 Alpha virt. eigenvalues -- 5.40705 5.82825 7.01749 7.04151 7.19364 Alpha virt. eigenvalues -- 7.29488 7.51986 23.61662 23.95590 23.99559 Alpha virt. eigenvalues -- 24.03276 24.09789 24.10788 24.14578 50.01085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.406044 -0.342042 -0.315518 0.023906 -1.349858 -0.278494 2 C -0.342042 6.248858 0.665466 -0.124802 -0.342042 0.220763 3 O -0.315518 0.665466 8.309827 0.188188 -0.315518 0.018988 4 C 0.023906 -0.124802 0.188188 4.825765 0.023906 -0.016389 5 C -1.349858 -0.342042 -0.315518 0.023906 7.406044 0.176427 6 C -0.278494 0.220763 0.018988 -0.016389 0.176427 5.178279 7 C 0.252978 -0.474310 -0.032390 0.013340 0.252978 0.293012 8 C 0.176427 0.220763 0.018988 -0.016389 -0.278494 0.175972 9 H 0.455267 -0.091766 0.003072 -0.000425 0.036527 -0.014748 10 H -0.049306 0.017708 -0.000715 0.000304 -0.017281 0.030535 11 H 0.027214 -0.005505 0.000189 -0.000010 0.027214 -0.072447 12 H -0.017281 0.017708 -0.000715 0.000304 -0.049306 0.424208 13 H 0.036527 -0.091766 0.003072 -0.000425 0.455267 -0.075632 14 H -0.002242 0.014823 -0.049125 0.408633 -0.002242 -0.000116 15 H 0.060165 -0.024069 -0.044712 0.414412 -0.032360 0.001920 16 H -0.032360 -0.024069 -0.044712 0.414412 0.060165 -0.004236 7 8 9 10 11 12 1 C 0.252978 0.176427 0.455267 -0.049306 0.027214 -0.017281 2 C -0.474310 0.220763 -0.091766 0.017708 -0.005505 0.017708 3 O -0.032390 0.018988 0.003072 -0.000715 0.000189 -0.000715 4 C 0.013340 -0.016389 -0.000425 0.000304 -0.000010 0.000304 5 C 0.252978 -0.278494 0.036527 -0.017281 0.027214 -0.049306 6 C 0.293012 0.175972 -0.014748 0.030535 -0.072447 0.424208 7 C 5.178690 0.293012 0.029769 -0.072097 0.432288 -0.072097 8 C 0.293012 5.178279 -0.075632 0.424208 -0.072447 0.030535 9 H 0.029769 -0.075632 0.574672 -0.006294 -0.000405 0.000120 10 H -0.072097 0.424208 -0.006294 0.594737 -0.005685 -0.000482 11 H 0.432288 -0.072447 -0.000405 -0.005685 0.592837 -0.005685 12 H -0.072097 0.030535 0.000120 -0.000482 -0.005685 0.594737 13 H 0.029769 -0.014748 -0.000388 0.000120 -0.000405 -0.006294 14 H -0.000188 -0.000116 -0.000322 -0.000002 0.000000 -0.000002 15 H 0.001831 -0.004236 -0.000492 0.000077 -0.000001 -0.000014 16 H 0.001831 0.001920 0.000417 -0.000014 -0.000001 0.000077 13 14 15 16 1 C 0.036527 -0.002242 0.060165 -0.032360 2 C -0.091766 0.014823 -0.024069 -0.024069 3 O 0.003072 -0.049125 -0.044712 -0.044712 4 C -0.000425 0.408633 0.414412 0.414412 5 C 0.455267 -0.002242 -0.032360 0.060165 6 C -0.075632 -0.000116 0.001920 -0.004236 7 C 0.029769 -0.000188 0.001831 0.001831 8 C -0.014748 -0.000116 -0.004236 0.001920 9 H -0.000388 -0.000322 -0.000492 0.000417 10 H 0.000120 -0.000002 0.000077 -0.000014 11 H -0.000405 0.000000 -0.000001 -0.000001 12 H -0.006294 -0.000002 -0.000014 0.000077 13 H 0.574672 -0.000322 0.000417 -0.000492 14 H -0.000322 0.567224 -0.030524 -0.030524 15 H 0.000417 -0.030524 0.586929 -0.046676 16 H -0.000492 -0.030524 -0.046676 0.586929 Mulliken charges: 1 1 C -0.051427 2 C 0.114284 3 O -0.404386 4 C -0.154732 5 C -0.051427 6 C -0.058042 7 C -0.128415 8 C -0.058042 9 H 0.090626 10 H 0.084185 11 H 0.082848 12 H 0.084185 13 H 0.090626 14 H 0.125046 15 H 0.117336 16 H 0.117336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039199 2 C 0.114284 3 O -0.404386 4 C 0.204985 5 C 0.039199 6 C 0.026143 7 C -0.045568 8 C 0.026143 Electronic spatial extent (au): = 968.9040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2894 Y= -0.2315 Z= 0.0000 Tot= 1.3100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0108 YY= -43.8623 ZZ= -43.6127 XY= 3.7390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8488 YY= 2.2996 ZZ= 2.5492 XY= 3.7390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6179 YYY= 7.4766 ZZZ= 0.0000 XYY= 7.9466 XXY= 8.9188 XXZ= 0.0000 XZZ= -0.5743 YZZ= -0.0357 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8192 YYYY= -806.2727 ZZZZ= -291.9701 XXXY= -75.9698 XXXZ= 0.0000 YYYX= -51.7315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7741 XXZZ= -79.9679 YYZZ= -191.0372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.0651 N-N= 3.457520309282D+02 E-N=-1.499098946678D+03 KE= 3.454282640582D+02 Symmetry A' KE= 2.579892190877D+02 Symmetry A" KE= 8.743904497050D+01 B after Tr= 0.001853 -0.012506 0.000911 Rot= 0.999998 0.000963 0.000021 -0.001672 Ang= 0.22 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=1.39193928 B2=1.38094098 B3=1.42704314 B4=1.39193928 B5=1.39097854 B6=1.39179319 B7=1.39097854 B8=1.08341353 B9=1.08371057 B10=1.08321979 B11=1.08371057 B12=1.08341353 B13=1.08898562 B14=1.09490539 B15=1.09490539 A1=119.82273707 A2=114.59425349 A3=120.30026942 A4=119.69711527 A5=120.29688012 A6=119.69711527 A7=119.18830243 A8=119.66684939 A9=120.1437194 A10=119.66684939 A11=119.18830243 A12=106.54967991 A13=111.08882465 A14=111.08882465 D1=91.33521703 D2=-177.31664347 D3=145.10238557 D4=45.13733502 D5=-0.00100207 D6=-179.12762921 D7=-179.61445621 D8=179.55888449 D9=179.61445621 D10=179.12762921 D11=122.64372611 D12=119.13456347 D13=-119.13456347 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\12-Ja n-2018\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity FREQ\\Anisole (90 °)\\0,1\C,0.0026680953,-0.0159557164,0. 006103211\C,-0.0003109746,-0.0004676617,1.3979531286\O,1.1962577453,0. 0004319,2.0873155044\C,1.7031214073,1.2983208414,2.3955778162\C,-1.202 5831996,-0.042156813,2.0981662816\C,-2.404837139,-0.0951566879,1.40060 0669\C,-2.4091772544,-0.1065479665,0.0088608664\C,-1.2032840496,-0.069 035987,-0.6850430937\H,0.9494040793,-0.0006794874,-0.5204349975\H,-1.2 001640578,-0.0874376107,-1.7685929273\H,-3.3467198071,-0.1516496444,-0 .5318284201\H,-3.340330997,-0.1339629462,1.9462873117\H,-1.183245221,- 0.0470413961,3.1813961994\H,2.6383404406,1.1466358461,2.9324639424\H,1 .8953629202,1.8730028354,1.4836558835\H,1.0045361888,1.8536370506,3.02 99439606\\Version=EM64L-G09RevD.01\State=1-A'\HF=-346.8724688\RMSD=6.4 01e-09\RMSF=6.977e-05\Dipole=-0.0983576,0.5034106,-0.0503597\Quadrupol e=1.5630045,-3.3847818,1.8217773,2.6056211,-0.1587994,1.4349876\PG=CS [SG(C3H2O1),X(C4H6)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 17 minutes 45.9 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 12 10:56:23 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-13362/200434/Gau-15071.chk" --------------- Anisole (90 °) --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0033067249,-0.0166506045,0.0064624269 C,0,0.000327655,-0.0011625499,1.3983123445 O,0,1.1968963748,-0.0002629882,2.0876747202 C,0,1.7037600369,1.2976259533,2.395937032 C,0,-1.20194457,-0.0428517012,2.0985254974 C,0,-2.4041985095,-0.095851576,1.4009598849 C,0,-2.4085386249,-0.1072428546,0.0092200823 C,0,-1.2026454201,-0.0697308751,-0.6846838778 H,0,0.9500427088,-0.0013743756,-0.5200757816 H,0,-1.1995254283,-0.0881324989,-1.7682337114 H,0,-3.3460811776,-0.1523445325,-0.5314692043 H,0,-3.3396923675,-0.1346578343,1.9466465276 H,0,-1.1826065914,-0.0477362842,3.1817554153 H,0,2.6389790702,1.145940958,2.9328231582 H,0,1.8960015498,1.8723079473,1.4840150993 H,0,1.0051748183,1.8529421624,3.0303031764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.391 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3809 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3919 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.427 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.089 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) 1.391 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3918 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3918 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) 119.6971 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.1883 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 121.1087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8227 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.3003 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 119.8227 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.5943 calculate D2E/DX2 analytically ! ! A8 A(3,4,14) 106.5497 calculate D2E/DX2 analytically ! ! A9 A(3,4,15) 111.0888 calculate D2E/DX2 analytically ! ! A10 A(3,4,16) 111.0888 calculate D2E/DX2 analytically ! ! A11 A(14,4,15) 109.4475 calculate D2E/DX2 analytically ! ! A12 A(14,4,16) 109.4475 calculate D2E/DX2 analytically ! ! A13 A(15,4,16) 109.17 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 119.6971 calculate D2E/DX2 analytically ! ! A15 A(2,5,13) 119.1883 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 121.1087 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.2969 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.6668 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 120.0351 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.7111 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 120.1437 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.1437 calculate D2E/DX2 analytically ! ! A23 A(1,8,7) 120.2969 calculate D2E/DX2 analytically ! ! A24 A(1,8,10) 119.6668 calculate D2E/DX2 analytically ! ! A25 A(7,8,10) 120.0351 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 177.5235 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 0.2068 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -1.6041 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -178.9208 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,7) 0.002 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -179.6124 calculate D2E/DX2 analytically ! ! D7 D(9,1,8,7) 179.1125 calculate D2E/DX2 analytically ! ! D8 D(9,1,8,10) -0.502 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 91.3352 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,4) -91.3352 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -0.2068 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,13) 178.9208 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,6) -177.5235 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,13) 1.6041 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,15) -60.8654 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,16) 60.8654 calculate D2E/DX2 analytically ! ! D18 D(2,5,6,7) -0.002 calculate D2E/DX2 analytically ! ! D19 D(2,5,6,12) 179.6124 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) -179.1125 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.502 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.209 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,11) 179.7679 calculate D2E/DX2 analytically ! ! D24 D(12,6,7,8) -179.404 calculate D2E/DX2 analytically ! ! D25 D(12,6,7,11) 0.1549 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,1) -0.209 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,10) 179.404 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,1) -179.7679 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,10) -0.1549 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 0.003307 -0.016651 0.006462 2 6 0 0.000328 -0.001163 1.398312 3 8 0 1.196896 -0.000263 2.087675 4 6 0 1.703760 1.297626 2.395937 5 6 0 -1.201945 -0.042852 2.098525 6 6 0 -2.404199 -0.095852 1.400960 7 6 0 -2.408539 -0.107243 0.009220 8 6 0 -1.202645 -0.069731 -0.684684 9 1 0 0.950043 -0.001374 -0.520076 10 1 0 -1.199525 -0.088132 -1.768234 11 1 0 -3.346081 -0.152345 -0.531469 12 1 0 -3.339692 -0.134658 1.946647 13 1 0 -1.182607 -0.047736 3.181755 14 1 0 2.638979 1.145941 2.932823 15 1 0 1.896002 1.872308 1.484015 16 1 0 1.005175 1.852942 3.030303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391939 0.000000 3 O 2.399244 1.380941 0.000000 4 C 3.213791 2.363004 1.427043 0.000000 5 C 2.414549 1.391939 2.399244 3.213791 0.000000 6 C 2.783339 2.406391 3.667233 4.450515 1.390979 7 C 2.413548 2.782709 4.163001 4.957930 2.413548 8 C 1.390979 2.406391 3.667233 4.450515 2.783339 9 H 1.083414 2.140601 2.619408 3.280034 3.389667 10 H 2.145102 3.387363 4.540770 5.262101 3.867025 11 H 3.395023 3.865924 5.246112 6.014401 3.395023 12 H 3.867025 3.387363 4.540770 5.262101 2.145102 13 H 3.389667 2.140601 2.619408 3.280034 1.083414 14 H 4.106334 3.260836 2.026737 1.088986 4.106334 15 H 3.055097 2.666611 2.087983 1.094905 3.693607 16 H 3.693607 2.666611 2.087983 1.094905 3.055097 6 7 8 9 10 6 C 0.000000 7 C 1.391793 0.000000 8 C 2.407140 1.391793 0.000000 9 H 3.866554 3.401681 2.160054 0.000000 10 H 3.390440 2.149749 1.083711 2.487181 0.000000 11 H 2.150492 1.083220 2.150492 4.298791 2.478187 12 H 1.083711 2.149749 3.390440 4.950183 4.287518 13 H 2.160054 3.401681 3.866554 4.272458 4.950183 14 H 5.415006 5.966185 5.415006 4.011402 6.193302 15 H 4.729933 4.962127 4.251633 2.902052 4.899259 16 H 4.251633 4.962127 4.729933 4.005836 5.626227 11 12 13 14 15 11 H 0.000000 12 H 2.478187 0.000000 13 H 4.298791 2.487181 0.000000 14 H 7.036179 6.193302 4.011402 0.000000 15 H 5.969994 5.626227 4.005836 1.782882 0.000000 16 H 5.969994 4.899259 2.902052 1.782882 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 -0.199337 -0.182102 1.207274 2 6 0 -0.197165 0.510703 0.000000 3 8 0 -0.248927 1.890674 0.000000 4 6 0 1.025479 2.532814 0.000000 5 6 0 -0.199337 -0.182102 -1.207274 6 6 0 -0.199337 -1.573076 -1.203570 7 6 0 -0.197136 -2.272005 0.000000 8 6 0 -0.199337 -1.573076 1.203570 9 1 0 -0.215405 0.375186 2.136229 10 1 0 -0.207399 -2.111970 2.143759 11 1 0 -0.200936 -3.355219 0.000000 12 1 0 -0.207399 -2.111970 -2.143759 13 1 0 -0.215405 0.375186 -2.136229 14 1 0 0.832773 3.604613 0.000000 15 1 0 1.601107 2.265923 0.892322 16 1 0 1.601107 2.265923 -0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8441871 1.5506141 1.2596038 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 345.7520309282 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-13362/200434/Gau-15071.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) = -346.872468848 A.U. after 1 cycles NFock= 1 Conv=0.22D-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 0.16524608D+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 6.53D+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 1.28D+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= 3.91D-01 1.02D-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= 2.23D-03 4.84D-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= 7.61D-06 3.43D-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= 1.25D-08 1.12D-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= 1.81D-11 4.89D-07. 7 vectors produced by pass 7 Test12= 1.89D-14 2.78D-09 XBig12= 5.28D-13 1.74D-07. 5 vectors produced by pass 8 Test12= 1.89D-14 2.78D-09 XBig12= 5.95D-15 1.39D-08. 5 vectors produced by pass 9 Test12= 1.89D-14 2.78D-09 XBig12= 5.72D-16 7.70D-09. 3 vectors produced by pass 10 Test12= 1.89D-14 2.78D-09 XBig12= 7.18D-16 6.03D-09. 3 vectors produced by pass 11 Test12= 1.89D-14 2.78D-09 XBig12= 1.44D-15 1.09D-08. 3 vectors produced by pass 12 Test12= 1.89D-14 2.78D-09 XBig12= 1.15D-15 7.99D-09. 3 vectors produced by pass 13 Test12= 1.89D-14 2.78D-09 XBig12= 8.98D-16 6.59D-09. 3 vectors produced by pass 14 Test12= 1.89D-14 2.78D-09 XBig12= 8.43D-16 5.94D-09. 3 vectors produced by pass 15 Test12= 1.89D-14 2.78D-09 XBig12= 1.39D-15 8.08D-09. 3 vectors produced by pass 16 Test12= 1.89D-14 2.78D-09 XBig12= 1.05D-15 6.72D-09. 3 vectors produced by pass 17 Test12= 1.89D-14 2.78D-09 XBig12= 1.78D-15 1.13D-08. 3 vectors produced by pass 18 Test12= 1.89D-14 2.78D-09 XBig12= 1.43D-15 1.11D-08. 3 vectors produced by pass 19 Test12= 1.89D-14 2.78D-09 XBig12= 2.19D-15 9.46D-09. 2 vectors produced by pass 20 Test12= 1.89D-14 2.78D-09 XBig12= 9.54D-16 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.12D-15 Solved reduced A of dimension 283 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 85.45 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 -- -19.14060 -10.22955 -10.22092 -10.17945 -10.17943 Alpha occ. eigenvalues -- -10.17564 -10.17563 -10.17521 -1.05550 -0.86005 Alpha occ. eigenvalues -- -0.75609 -0.75577 -0.69274 -0.61890 -0.59723 Alpha occ. eigenvalues -- -0.53492 -0.49173 -0.48195 -0.46433 -0.44806 Alpha occ. eigenvalues -- -0.43764 -0.42862 -0.38370 -0.36981 -0.36031 Alpha occ. eigenvalues -- -0.34599 -0.28061 -0.26202 -0.24983 Alpha virt. eigenvalues -- -0.01932 -0.01415 0.00280 0.01625 0.02203 Alpha virt. eigenvalues -- 0.03417 0.04255 0.04494 0.04763 0.06181 Alpha virt. eigenvalues -- 0.07250 0.07493 0.08791 0.08990 0.10862 Alpha virt. eigenvalues -- 0.12062 0.12252 0.12353 0.12790 0.14358 Alpha virt. eigenvalues -- 0.14549 0.15093 0.16000 0.16002 0.17178 Alpha virt. eigenvalues -- 0.17544 0.17664 0.19805 0.20003 0.20108 Alpha virt. eigenvalues -- 0.20547 0.20682 0.21684 0.22336 0.22883 Alpha virt. eigenvalues -- 0.23371 0.23996 0.24119 0.26197 0.26311 Alpha virt. eigenvalues -- 0.27523 0.30095 0.31766 0.33116 0.33943 Alpha virt. eigenvalues -- 0.33965 0.35287 0.36415 0.38296 0.43006 Alpha virt. eigenvalues -- 0.44277 0.45143 0.47472 0.48928 0.50453 Alpha virt. eigenvalues -- 0.50913 0.50992 0.51938 0.51948 0.54760 Alpha virt. eigenvalues -- 0.54854 0.56670 0.57130 0.58493 0.59248 Alpha virt. eigenvalues -- 0.61069 0.61778 0.63223 0.63345 0.64255 Alpha virt. eigenvalues -- 0.64434 0.65341 0.67836 0.69263 0.70173 Alpha virt. eigenvalues -- 0.71061 0.74585 0.75243 0.76293 0.76549 Alpha virt. eigenvalues -- 0.77432 0.77599 0.80108 0.81119 0.82822 Alpha virt. eigenvalues -- 0.83101 0.84192 0.84272 0.87013 0.88442 Alpha virt. eigenvalues -- 0.89480 0.91314 1.00044 1.00455 1.02087 Alpha virt. eigenvalues -- 1.07616 1.09999 1.11081 1.13565 1.13817 Alpha virt. eigenvalues -- 1.14542 1.17798 1.23220 1.24090 1.25677 Alpha virt. eigenvalues -- 1.26001 1.26533 1.29847 1.31282 1.32312 Alpha virt. eigenvalues -- 1.33348 1.33741 1.35505 1.35647 1.39168 Alpha virt. eigenvalues -- 1.44412 1.48140 1.50562 1.51757 1.53647 Alpha virt. eigenvalues -- 1.54462 1.56261 1.58363 1.63916 1.64473 Alpha virt. eigenvalues -- 1.67505 1.68598 1.74921 1.77886 1.79723 Alpha virt. eigenvalues -- 1.87035 1.90872 1.90899 1.96015 1.99553 Alpha virt. eigenvalues -- 2.03647 2.04431 2.18181 2.18757 2.19943 Alpha virt. eigenvalues -- 2.22812 2.25486 2.30298 2.32211 2.33723 Alpha virt. eigenvalues -- 2.33778 2.36997 2.40623 2.49613 2.61161 Alpha virt. eigenvalues -- 2.62804 2.64530 2.65354 2.66657 2.68730 Alpha virt. eigenvalues -- 2.69720 2.74524 2.75025 2.76265 2.77503 Alpha virt. eigenvalues -- 2.83980 2.84079 2.86585 2.88010 2.89351 Alpha virt. eigenvalues -- 2.94787 2.98139 3.03043 3.05345 3.11228 Alpha virt. eigenvalues -- 3.11719 3.15063 3.15481 3.19321 3.20429 Alpha virt. eigenvalues -- 3.23791 3.26569 3.28640 3.29627 3.30074 Alpha virt. eigenvalues -- 3.30898 3.34531 3.39185 3.39542 3.41654 Alpha virt. eigenvalues -- 3.42882 3.45621 3.46408 3.47514 3.53724 Alpha virt. eigenvalues -- 3.56437 3.57461 3.57696 3.60223 3.62250 Alpha virt. eigenvalues -- 3.62496 3.63568 3.70497 3.74375 3.76103 Alpha virt. eigenvalues -- 3.76430 3.82098 3.82661 3.86302 3.88513 Alpha virt. eigenvalues -- 3.88968 3.93837 3.95656 3.96876 4.01256 Alpha virt. eigenvalues -- 4.16408 4.18109 4.23355 4.45031 4.52446 Alpha virt. eigenvalues -- 4.62690 4.80017 4.82104 5.18453 5.37338 Alpha virt. eigenvalues -- 5.40705 5.82825 7.01749 7.04151 7.19364 Alpha virt. eigenvalues -- 7.29488 7.51985 23.61662 23.95590 23.99559 Alpha virt. eigenvalues -- 24.03276 24.09789 24.10788 24.14578 50.01085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.406043 -0.342042 -0.315518 0.023906 -1.349858 -0.278494 2 C -0.342042 6.248858 0.665466 -0.124802 -0.342042 0.220763 3 O -0.315518 0.665466 8.309828 0.188188 -0.315518 0.018988 4 C 0.023906 -0.124802 0.188188 4.825765 0.023906 -0.016389 5 C -1.349858 -0.342042 -0.315518 0.023906 7.406043 0.176427 6 C -0.278494 0.220763 0.018988 -0.016389 0.176427 5.178279 7 C 0.252978 -0.474310 -0.032390 0.013340 0.252978 0.293012 8 C 0.176427 0.220763 0.018988 -0.016389 -0.278494 0.175972 9 H 0.455267 -0.091766 0.003072 -0.000425 0.036527 -0.014748 10 H -0.049306 0.017708 -0.000715 0.000304 -0.017281 0.030535 11 H 0.027214 -0.005505 0.000189 -0.000010 0.027214 -0.072447 12 H -0.017281 0.017708 -0.000715 0.000304 -0.049306 0.424208 13 H 0.036527 -0.091766 0.003072 -0.000425 0.455267 -0.075632 14 H -0.002242 0.014823 -0.049125 0.408633 -0.002242 -0.000116 15 H 0.060165 -0.024069 -0.044712 0.414412 -0.032360 0.001920 16 H -0.032360 -0.024069 -0.044712 0.414412 0.060165 -0.004236 7 8 9 10 11 12 1 C 0.252978 0.176427 0.455267 -0.049306 0.027214 -0.017281 2 C -0.474310 0.220763 -0.091766 0.017708 -0.005505 0.017708 3 O -0.032390 0.018988 0.003072 -0.000715 0.000189 -0.000715 4 C 0.013340 -0.016389 -0.000425 0.000304 -0.000010 0.000304 5 C 0.252978 -0.278494 0.036527 -0.017281 0.027214 -0.049306 6 C 0.293012 0.175972 -0.014748 0.030535 -0.072447 0.424208 7 C 5.178690 0.293012 0.029769 -0.072097 0.432288 -0.072097 8 C 0.293012 5.178279 -0.075632 0.424208 -0.072447 0.030535 9 H 0.029769 -0.075632 0.574672 -0.006294 -0.000405 0.000120 10 H -0.072097 0.424208 -0.006294 0.594737 -0.005685 -0.000482 11 H 0.432288 -0.072447 -0.000405 -0.005685 0.592837 -0.005685 12 H -0.072097 0.030535 0.000120 -0.000482 -0.005685 0.594737 13 H 0.029769 -0.014748 -0.000388 0.000120 -0.000405 -0.006294 14 H -0.000188 -0.000116 -0.000322 -0.000002 0.000000 -0.000002 15 H 0.001831 -0.004236 -0.000492 0.000077 -0.000001 -0.000014 16 H 0.001831 0.001920 0.000417 -0.000014 -0.000001 0.000077 13 14 15 16 1 C 0.036527 -0.002242 0.060165 -0.032360 2 C -0.091766 0.014823 -0.024069 -0.024069 3 O 0.003072 -0.049125 -0.044712 -0.044712 4 C -0.000425 0.408633 0.414412 0.414412 5 C 0.455267 -0.002242 -0.032360 0.060165 6 C -0.075632 -0.000116 0.001920 -0.004236 7 C 0.029769 -0.000188 0.001831 0.001831 8 C -0.014748 -0.000116 -0.004236 0.001920 9 H -0.000388 -0.000322 -0.000492 0.000417 10 H 0.000120 -0.000002 0.000077 -0.000014 11 H -0.000405 0.000000 -0.000001 -0.000001 12 H -0.006294 -0.000002 -0.000014 0.000077 13 H 0.574672 -0.000322 0.000417 -0.000492 14 H -0.000322 0.567224 -0.030524 -0.030524 15 H 0.000417 -0.030524 0.586929 -0.046676 16 H -0.000492 -0.030524 -0.046676 0.586929 Mulliken charges: 1 1 C -0.051427 2 C 0.114284 3 O -0.404386 4 C -0.154732 5 C -0.051427 6 C -0.058042 7 C -0.128416 8 C -0.058042 9 H 0.090626 10 H 0.084185 11 H 0.082848 12 H 0.084185 13 H 0.090626 14 H 0.125046 15 H 0.117336 16 H 0.117336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039199 2 C 0.114284 3 O -0.404386 4 C 0.204985 5 C 0.039199 6 C 0.026143 7 C -0.045568 8 C 0.026143 APT charges: 1 1 C -0.111965 2 C 0.503715 3 O -0.833850 4 C 0.513063 5 C -0.111965 6 C 0.007580 7 C -0.077688 8 C 0.007580 9 H 0.048561 10 H 0.029657 11 H 0.033597 12 H 0.029657 13 H 0.048561 14 H -0.017202 15 H -0.034650 16 H -0.034650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063404 2 C 0.503715 3 O -0.833850 4 C 0.426560 5 C -0.063404 6 C 0.037237 7 C -0.044091 8 C 0.037237 Electronic spatial extent (au): = 968.9041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2894 Y= -0.2315 Z= 0.0000 Tot= 1.3100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.0108 YY= -43.8623 ZZ= -43.6127 XY= 3.7390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8488 YY= 2.2996 ZZ= 2.5492 XY= 3.7390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6179 YYY= 7.4766 ZZZ= 0.0000 XYY= 7.9467 XXY= 8.9188 XXZ= 0.0000 XZZ= -0.5743 YZZ= -0.0357 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.8192 YYYY= -806.2727 ZZZZ= -291.9701 XXXY= -75.9698 XXXZ= 0.0000 YYYX= -51.7315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7741 XXZZ= -79.9679 YYZZ= -191.0372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.0651 N-N= 3.457520309282D+02 E-N=-1.499098947219D+03 KE= 3.454282644074D+02 Symmetry A' KE= 2.579892194943D+02 Symmetry A" KE= 8.743904491313D+01 Exact polarizability: 57.538 6.306 108.038 0.000 0.000 90.769 Approx polarizability: 86.191 2.411 159.300 0.000 0.000 149.679 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 --- -34.7614 -9.7677 -0.0005 -0.0004 0.0003 4.4567 Low frequencies --- 14.4830 150.6017 166.8390 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.1729735 8.5664752 88.7012200 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 -- -33.9113 150.5968 166.8354 Red. masses -- 2.9247 3.3351 1.0554 Frc consts -- 0.0020 0.0446 0.0173 IR Inten -- 3.7232 2.4870 0.3744 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 -0.18 -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 -0.23 16 1 -0.31 0.02 -0.48 -0.06 0.39 0.00 -0.20 0.46 -0.23 4 5 6 A' A" A" Frequencies -- 324.3284 407.2896 424.2141 Red. masses -- 3.5392 5.2082 2.9278 Frc consts -- 0.2193 0.5090 0.3104 IR Inten -- 1.0758 4.0268 0.0188 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 -- 506.5415 579.3340 631.9999 Red. masses -- 4.7407 3.0479 6.4835 Frc consts -- 0.7167 0.6027 1.5258 IR Inten -- 11.0344 10.8515 0.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.09 0.07 -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 -0.01 -0.04 0.00 0.00 0.00 0.01 5 6 0.00 -0.06 0.09 0.07 -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 -- 708.4479 782.2308 807.7076 Red. masses -- 1.7433 2.3810 3.2047 Frc consts -- 0.5155 0.8584 1.2318 IR Inten -- 41.6126 16.3329 26.4851 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 -0.07 -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 0.50 0.16 -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 0.50 0.16 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 -- 839.2601 924.5022 971.3497 Red. masses -- 1.2433 1.5646 1.3651 Frc consts -- 0.5160 0.7879 0.7589 IR Inten -- 0.0195 3.7938 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 -0.01 -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 -0.01 -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 -- 991.6813 1017.7968 1037.3759 Red. masses -- 1.2981 6.4108 4.6707 Frc consts -- 0.7521 3.9128 2.9615 IR Inten -- 0.2330 14.1539 30.3894 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 0.20 0.11 0.00 4 6 0.01 0.01 0.00 -0.17 -0.09 0.00 -0.22 -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 0.13 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 0.13 -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 -- 1044.1449 1091.7283 1168.7030 Red. masses -- 2.3599 1.5041 1.2538 Frc consts -- 1.5159 1.0562 1.0090 IR Inten -- 45.5299 7.4735 2.0366 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 -0.02 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 0.10 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 -0.09 -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 -- 1180.6252 1182.1200 1200.1345 Red. masses -- 1.1441 1.2067 1.4450 Frc consts -- 0.9396 0.9935 1.2262 IR Inten -- 0.0003 20.8950 9.2345 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 -0.06 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 -- 1251.9831 1311.7193 1346.3245 Red. masses -- 3.5493 3.5013 1.6798 Frc consts -- 3.2778 3.5495 1.7939 IR Inten -- 166.1839 0.4945 0.1192 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 -0.42 -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 -0.42 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 0.24 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 -- 1471.4392 1484.2198 1489.5368 Red. masses -- 1.1689 1.6192 1.2507 Frc consts -- 1.4911 2.1015 1.6350 IR Inten -- 4.8016 0.6212 9.3889 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 -0.13 -0.01 -0.05 0.08 10 1 0.00 0.09 0.03 0.00 -0.23 -0.21 0.00 0.13 0.12 11 1 0.00 0.02 0.00 0.00 0.00 -0.48 0.00 0.00 0.28 12 1 0.00 0.09 -0.03 0.00 0.23 -0.21 0.00 -0.13 0.12 13 1 0.01 0.11 0.05 0.00 -0.06 -0.13 0.01 0.05 0.08 14 1 -0.63 -0.08 0.00 0.00 0.00 0.51 0.00 0.00 0.66 15 1 -0.29 -0.42 0.08 0.05 0.33 0.04 0.07 0.43 0.06 16 1 -0.29 -0.42 -0.08 -0.05 -0.33 0.04 -0.07 -0.43 0.06 31 32 33 A' A' A" Frequencies -- 1502.3028 1529.0399 1624.5967 Red. masses -- 1.0488 2.1973 5.7546 Frc consts -- 1.3947 3.0268 8.9487 IR Inten -- 11.1593 64.2854 5.5282 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 -- 1634.2532 2999.1969 3054.7447 Red. masses -- 5.4160 1.0331 1.1061 Frc consts -- 8.5225 5.4755 6.0812 IR Inten -- 39.6318 54.1534 33.9168 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 -- 3120.2640 3161.9964 3169.1534 Red. masses -- 1.0999 1.0853 1.0882 Frc consts -- 6.3093 6.3930 6.4395 IR Inten -- 29.8859 1.4373 4.9932 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 -0.21 0.01 -0.18 -0.31 10 1 0.00 0.00 0.00 0.00 -0.27 0.47 0.00 -0.30 0.52 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 0.52 13 1 0.00 0.00 0.00 0.00 -0.12 0.21 -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 -- 3179.9591 3185.0487 3191.1682 Red. masses -- 1.0910 1.0940 1.0974 Frc consts -- 6.5003 6.5389 6.5845 IR Inten -- 16.7458 16.5846 5.0066 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 0.04 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 -0.04 9 1 -0.01 0.28 0.47 0.01 -0.31 -0.52 -0.01 0.19 0.32 10 1 0.00 0.03 -0.06 0.00 0.18 -0.31 0.00 -0.22 0.38 11 1 0.00 0.62 0.00 0.00 0.00 0.00 0.00 -0.57 0.00 12 1 0.00 0.03 0.06 0.00 -0.18 -0.31 0.00 -0.22 -0.38 13 1 -0.01 0.28 -0.47 -0.01 0.31 -0.52 -0.01 0.19 -0.32 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 -- 372.558110 1163.888013 1432.784842 X 0.163558 0.000000 0.986534 Y 0.986534 0.000000 -0.163558 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23248 0.07442 0.06045 Rotational constants (GHZ): 4.84419 1.55061 1.25960 1 imaginary frequencies ignored. Zero-point vibrational energy 345995.3 (Joules/Mol) 82.69486 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.67 240.04 466.64 586.00 610.35 (Kelvin) 728.80 833.53 909.31 1019.30 1125.45 1162.11 1207.51 1330.15 1397.55 1426.81 1464.38 1492.55 1502.29 1570.75 1681.50 1698.65 1700.80 1726.72 1801.32 1887.27 1937.06 2117.07 2135.46 2143.11 2161.48 2199.94 2337.43 2351.32 4315.17 4395.09 4489.36 4549.40 4559.70 4575.25 4582.57 4591.37 Zero-point correction= 0.131783 (Hartree/Particle) Thermal correction to Energy= 0.138110 Thermal correction to Enthalpy= 0.139055 Thermal correction to Gibbs Free Energy= 0.101280 Sum of electronic and zero-point Energies= -346.740686 Sum of electronic and thermal Energies= -346.734358 Sum of electronic and thermal Enthalpies= -346.733414 Sum of electronic and thermal Free Energies= -346.771189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.666 24.605 79.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.921 Vibrational 84.888 18.644 11.633 Vibration 1 0.618 1.902 2.665 Vibration 2 0.624 1.883 2.471 Vibration 3 0.709 1.627 1.288 Vibration 4 0.772 1.454 0.936 Vibration 5 0.786 1.418 0.878 Vibration 6 0.862 1.236 0.642 Vibration 7 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.259686D-46 -46.585551 -107.267196 Total V=0 0.107183D+15 14.030128 32.305563 Vib (Bot) 0.208459D-59 -59.680979 -137.420532 Vib (Bot) 1 0.134620D+01 0.129111 0.297289 Vib (Bot) 2 0.120917D+01 0.082487 0.189934 Vib (Bot) 3 0.578099D+00 -0.237998 -0.548010 Vib (Bot) 4 0.435268D+00 -0.361243 -0.831793 Vib (Bot) 5 0.412580D+00 -0.384492 -0.885325 Vib (Bot) 6 0.322573D+00 -0.491372 -1.131427 Vib (Bot) 7 0.263205D+00 -0.579705 -1.334821 Vib (V=0) 0.860400D+01 0.934700 2.152227 Vib (V=0) 1 0.193606D+01 0.286919 0.660655 Vib (V=0) 2 0.180847D+01 0.257311 0.592481 Vib (V=0) 3 0.126433D+01 0.101860 0.234541 Vib (V=0) 4 0.116292D+01 0.065549 0.150931 Vib (V=0) 5 0.114825D+01 0.060035 0.138235 Vib (V=0) 6 0.109502D+01 0.039424 0.090776 Vib (V=0) 7 0.106505D+01 0.027368 0.063018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603120 Rotational 0.282156D+06 5.450490 12.550216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133375 0.000015075 0.000069724 2 6 -0.000200514 0.000007639 -0.000115422 3 8 0.000125773 -0.000031687 0.000072062 4 6 0.000090329 -0.000054726 0.000051354 5 6 0.000127058 0.000014938 0.000080690 6 6 -0.000098315 0.000000418 -0.000143873 7 6 0.000086298 -0.000017647 0.000049496 8 6 -0.000173775 -0.000001222 -0.000012890 9 1 -0.000005302 -0.000004998 0.000000329 10 1 0.000032978 0.000001231 -0.000009584 11 1 -0.000003493 0.000012959 -0.000001850 12 1 0.000008241 0.000000693 0.000033354 13 1 -0.000002321 -0.000004933 -0.000004845 14 1 -0.000019731 -0.000052355 -0.000012023 15 1 -0.000082709 0.000056603 0.000027993 16 1 -0.000017892 0.000058012 -0.000084515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200514 RMS 0.000069772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117669 RMS 0.000033979 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 --- -0.00118 0.00407 0.01687 0.01701 0.01818 Eigenvalues --- 0.02247 0.02379 0.02535 0.02758 0.02914 Eigenvalues --- 0.03017 0.08625 0.08634 0.10606 0.10992 Eigenvalues --- 0.11260 0.12338 0.12473 0.12691 0.17485 Eigenvalues --- 0.18106 0.18581 0.18647 0.19605 0.20918 Eigenvalues --- 0.21736 0.28536 0.32197 0.32325 0.33875 Eigenvalues --- 0.34912 0.35315 0.35645 0.35755 0.35796 Eigenvalues --- 0.36204 0.38261 0.40728 0.43951 0.45640 Eigenvalues --- 0.46194 0.50931 Eigenvectors required to have negative eigenvalues: D10 D9 D17 D16 D15 1 0.70295 0.70295 -0.04409 -0.04409 -0.04147 A4 A6 D20 D7 A9 1 -0.03796 0.03796 0.01826 0.01826 -0.01553 Angle between quadratic step and forces= 31.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037897 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63038 -0.00005 0.00000 -0.00016 -0.00016 2.63022 R2 2.62857 0.00008 0.00000 0.00024 0.00024 2.62881 R3 2.04735 0.00000 0.00000 -0.00003 -0.00003 2.04732 R4 2.60960 0.00011 0.00000 0.00044 0.00044 2.61004 R5 2.63038 -0.00005 0.00000 -0.00016 -0.00016 2.63022 R6 2.69672 0.00000 0.00000 -0.00001 -0.00001 2.69671 R7 2.05788 -0.00002 0.00000 -0.00010 -0.00010 2.05779 R8 2.06907 -0.00001 0.00000 0.00002 0.00002 2.06909 R9 2.06907 -0.00001 0.00000 0.00002 0.00002 2.06909 R10 2.62857 0.00008 0.00000 0.00024 0.00024 2.62881 R11 2.04735 0.00000 0.00000 -0.00003 -0.00003 2.04732 R12 2.63011 -0.00005 0.00000 -0.00013 -0.00013 2.62997 R13 2.04792 0.00001 0.00000 0.00002 0.00002 2.04794 R14 2.63011 -0.00005 0.00000 -0.00013 -0.00013 2.62997 R15 2.04699 0.00000 0.00000 0.00002 0.00002 2.04701 R16 2.04792 0.00001 0.00000 0.00002 0.00002 2.04794 A1 2.08911 -0.00003 0.00000 -0.00018 -0.00018 2.08893 A2 2.08023 0.00002 0.00000 0.00013 0.00013 2.08036 A3 2.11375 0.00001 0.00000 0.00005 0.00005 2.11380 A4 2.09130 -0.00002 0.00000 -0.00015 -0.00015 2.09115 A5 2.09964 0.00005 0.00000 0.00030 0.00030 2.09993 A6 2.09130 -0.00002 0.00000 -0.00015 -0.00015 2.09115 A7 2.00005 -0.00006 0.00000 -0.00034 -0.00034 1.99971 A8 1.85964 -0.00005 0.00000 -0.00020 -0.00020 1.85945 A9 1.93887 0.00003 0.00000 0.00016 0.00016 1.93902 A10 1.93887 0.00003 0.00000 0.00016 0.00016 1.93902 A11 1.91022 0.00006 0.00000 0.00059 0.00059 1.91081 A12 1.91022 0.00006 0.00000 0.00059 0.00059 1.91081 A13 1.90538 -0.00012 0.00000 -0.00124 -0.00124 1.90413 A14 2.08911 -0.00003 0.00000 -0.00018 -0.00018 2.08893 A15 2.08023 0.00002 0.00000 0.00013 0.00013 2.08036 A16 2.11375 0.00001 0.00000 0.00005 0.00005 2.11380 A17 2.09958 -0.00001 0.00000 -0.00003 -0.00003 2.09954 A18 2.08858 -0.00003 0.00000 -0.00027 -0.00027 2.08831 A19 2.09501 0.00004 0.00000 0.00031 0.00031 2.09532 A20 2.08935 0.00002 0.00000 0.00013 0.00013 2.08949 A21 2.09690 -0.00001 0.00000 -0.00007 -0.00007 2.09684 A22 2.09690 -0.00001 0.00000 -0.00007 -0.00007 2.09684 A23 2.09958 -0.00001 0.00000 -0.00003 -0.00003 2.09954 A24 2.08858 -0.00003 0.00000 -0.00027 -0.00027 2.08831 A25 2.09501 0.00004 0.00000 0.00031 0.00031 2.09532 D1 3.09837 0.00000 0.00000 0.00010 0.00010 3.09847 D2 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D3 -0.02800 0.00000 0.00000 0.00019 0.00019 -0.02781 D4 -3.12276 0.00000 0.00000 0.00009 0.00009 -3.12267 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D7 3.12610 0.00000 0.00000 -0.00011 -0.00011 3.12599 D8 -0.00876 0.00000 0.00000 -0.00009 -0.00009 -0.00885 D9 1.59410 0.00000 0.00000 -0.00006 -0.00006 1.59404 D10 -1.59410 0.00000 0.00000 0.00006 0.00006 -1.59404 D11 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D12 3.12276 0.00000 0.00000 -0.00009 -0.00009 3.12267 D13 -3.09837 0.00000 0.00000 -0.00010 -0.00010 -3.09847 D14 0.02800 0.00000 0.00000 -0.00019 -0.00019 0.02781 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.06230 0.00005 0.00000 0.00068 0.00068 -1.06162 D17 1.06230 -0.00005 0.00000 -0.00068 -0.00068 1.06162 D18 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D19 3.13483 0.00000 0.00000 0.00000 0.00000 3.13483 D20 -3.12610 0.00000 0.00000 0.00011 0.00011 -3.12599 D21 0.00876 0.00000 0.00000 0.00009 0.00009 0.00885 D22 0.00365 0.00000 0.00000 -0.00005 -0.00005 0.00360 D23 3.13754 0.00000 0.00000 0.00025 0.00025 3.13779 D24 -3.13119 0.00000 0.00000 -0.00002 -0.00002 -3.13121 D25 0.00270 0.00001 0.00000 0.00028 0.00028 0.00298 D26 -0.00365 0.00000 0.00000 0.00005 0.00005 -0.00360 D27 3.13119 0.00000 0.00000 0.00002 0.00002 3.13121 D28 -3.13754 0.00000 0.00000 -0.00025 -0.00025 -3.13779 D29 -0.00270 -0.00001 0.00000 -0.00028 -0.00028 -0.00298 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.663775D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 -DE/DX = 0.0 ! ! R2 R(1,8) 1.391 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3809 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.3919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.427 -DE/DX = 0.0 ! ! R7 R(4,14) 1.089 -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) 1.391 -DE/DX = 0.0001 ! ! R11 R(5,13) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0837 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3918 -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) 119.6971 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.1883 -DE/DX = 0.0 ! ! A3 A(8,1,9) 121.1087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8227 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.3003 -DE/DX = 0.0 ! ! A6 A(3,2,5) 119.8227 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.5943 -DE/DX = -0.0001 ! ! A8 A(3,4,14) 106.5497 -DE/DX = -0.0001 ! ! A9 A(3,4,15) 111.0888 -DE/DX = 0.0 ! ! A10 A(3,4,16) 111.0888 -DE/DX = 0.0 ! ! A11 A(14,4,15) 109.4475 -DE/DX = 0.0001 ! ! A12 A(14,4,16) 109.4475 -DE/DX = 0.0001 ! ! A13 A(15,4,16) 109.17 -DE/DX = -0.0001 ! ! A14 A(2,5,6) 119.6971 -DE/DX = 0.0 ! ! A15 A(2,5,13) 119.1883 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.1087 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.2969 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.6668 -DE/DX = 0.0 ! ! A19 A(7,6,12) 120.0351 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7111 -DE/DX = 0.0 ! ! A21 A(6,7,11) 120.1437 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1437 -DE/DX = 0.0 ! ! A23 A(1,8,7) 120.2969 -DE/DX = 0.0 ! ! A24 A(1,8,10) 119.6668 -DE/DX = 0.0 ! ! A25 A(7,8,10) 120.0351 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.5235 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 0.2068 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -1.6041 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -178.9208 -DE/DX = 0.0 ! ! D5 D(2,1,8,7) 0.002 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -179.6124 -DE/DX = 0.0 ! ! D7 D(9,1,8,7) 179.1125 -DE/DX = 0.0 ! ! D8 D(9,1,8,10) -0.502 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 91.3352 -DE/DX = 0.0 ! ! D10 D(5,2,3,4) -91.3352 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -0.2068 -DE/DX = 0.0 ! ! D12 D(1,2,5,13) 178.9208 -DE/DX = 0.0 ! ! D13 D(3,2,5,6) -177.5235 -DE/DX = 0.0 ! ! D14 D(3,2,5,13) 1.6041 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,15) -60.8654 -DE/DX = 0.0001 ! ! D17 D(2,3,4,16) 60.8654 -DE/DX = -0.0001 ! ! D18 D(2,5,6,7) -0.002 -DE/DX = 0.0 ! ! D19 D(2,5,6,12) 179.6124 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.1125 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.502 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.209 -DE/DX = 0.0 ! ! D23 D(5,6,7,11) 179.7679 -DE/DX = 0.0 ! ! D24 D(12,6,7,8) -179.404 -DE/DX = 0.0 ! ! D25 D(12,6,7,11) 0.1549 -DE/DX = 0.0 ! ! D26 D(6,7,8,1) -0.209 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) 179.404 -DE/DX = 0.0 ! ! D28 D(11,7,8,1) -179.7679 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 12 10:59:55 2018.