Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200436/Gau-16161.inp" -scrdir="/scratch/webmo-13362/200436/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16162. 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 FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Anisole ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41957 B2 1.36539 B3 1.39799 B4 1.38536 B5 1.39476 B6 1.38753 B7 1.39502 B8 1.08092 B9 1.08397 B10 1.08288 B11 1.08387 B12 1.08297 B13 1.08794 B14 1.09449 B15 1.09449 A1 118.39903 A2 115.72276 A3 120.01496 A4 120.59443 A5 119.15929 A6 119.81416 A7 121.04873 A8 119.02328 A9 120.4246 A10 120.05494 A11 121.37934 A12 105.89004 A13 111.40447 A14 111.40447 D1 -179. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 -180. D12 -61.22311 D13 61.22311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 estimate D2E/DX2 ! ! R2 R(1,14) 1.0879 estimate D2E/DX2 ! ! R3 R(1,15) 1.0945 estimate D2E/DX2 ! ! R4 R(1,16) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.3654 estimate D2E/DX2 ! ! R6 R(3,4) 1.398 estimate D2E/DX2 ! ! R7 R(3,8) 1.395 estimate D2E/DX2 ! ! R8 R(4,5) 1.3854 estimate D2E/DX2 ! ! R9 R(4,13) 1.083 estimate D2E/DX2 ! ! R10 R(5,6) 1.3948 estimate D2E/DX2 ! ! R11 R(5,12) 1.0839 estimate D2E/DX2 ! ! R12 R(6,7) 1.3875 estimate D2E/DX2 ! ! R13 R(6,11) 1.0829 estimate D2E/DX2 ! ! R14 R(7,8) 1.3946 estimate D2E/DX2 ! ! R15 R(7,10) 1.084 estimate D2E/DX2 ! ! R16 R(8,9) 1.0809 estimate D2E/DX2 ! ! A1 A(2,1,14) 105.89 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.4045 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.4045 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.3386 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.3386 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.3819 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.399 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.7228 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.4631 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.8142 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.015 estimate D2E/DX2 ! ! A12 A(3,4,13) 118.6057 estimate D2E/DX2 ! ! A13 A(5,4,13) 121.3793 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.5944 estimate D2E/DX2 ! ! A15 A(4,5,12) 119.3506 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0549 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.1593 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.4246 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.4161 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.9575 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0192 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.0233 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.4597 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.0487 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.4916 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -61.2231 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 61.2231 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -179.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 1.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D27 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419574 3 6 0 1.201073 0.000000 2.068966 4 6 0 1.135888 -0.021980 3.465260 5 6 0 2.301802 -0.023790 4.213492 6 6 0 3.547600 -0.003823 3.586642 7 6 0 3.606700 0.017951 2.200547 8 6 0 2.442433 0.020073 1.432805 9 1 0 2.516084 0.037241 0.354538 10 1 0 4.567482 0.033629 1.698898 11 1 0 4.457216 -0.005293 4.174208 12 1 0 2.238715 -0.040926 5.295392 13 1 0 0.162002 -0.037335 3.938686 14 1 0 -1.046370 0.000000 -0.297870 15 1 0 0.490545 0.893151 -0.399432 16 1 0 0.490545 -0.893151 -0.399432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419574 0.000000 3 C 2.392320 1.365388 0.000000 4 C 3.646745 2.339990 1.397988 0.000000 5 C 4.801289 3.620060 2.410636 1.385356 0.000000 6 C 5.044748 4.157122 2.794556 2.414832 1.394758 7 C 4.225046 3.690329 2.409290 2.775969 2.399260 8 C 2.831750 2.442551 1.395019 2.416547 2.784587 9 H 2.541213 2.732465 2.160996 3.403680 3.865381 10 H 4.873323 4.576138 3.386855 3.859917 3.385230 11 H 6.106620 5.239733 3.877440 3.396189 2.155851 12 H 5.749321 4.476101 3.389425 2.136812 1.083873 13 H 3.942193 2.524591 2.139373 1.082969 2.157417 14 H 1.087941 2.011095 3.263880 4.350159 5.618115 15 H 1.094486 2.084979 2.719477 4.023652 5.039891 16 H 1.094486 2.084979 2.719477 4.013882 5.031452 6 7 8 9 10 6 C 0.000000 7 C 1.387525 0.000000 8 C 2.420946 1.394615 0.000000 9 H 3.392965 2.144194 1.080916 0.000000 10 H 2.145959 1.083973 2.141687 2.452662 0.000000 11 H 1.082884 2.149245 3.402247 4.284820 2.478070 12 H 2.152761 3.384216 3.868437 4.949251 4.285263 13 H 3.404017 3.858773 3.388672 4.288750 4.942665 14 H 6.016145 5.281427 3.894532 3.621892 5.958485 15 H 5.102836 4.151661 2.815887 2.324621 4.665102 16 H 5.101498 4.159378 2.828593 2.353064 4.677962 11 12 13 14 15 11 H 0.000000 12 H 2.485975 0.000000 13 H 4.301786 2.480605 0.000000 14 H 7.091471 6.486758 4.405673 0.000000 15 H 6.120446 6.029894 4.448933 1.780489 0.000000 16 H 6.118901 6.017757 4.433918 1.780489 1.786302 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767476 0.325687 0.008778 2 8 0 1.757001 -0.671225 -0.008479 3 6 0 0.451164 -0.272401 -0.004772 4 6 0 -0.496998 -1.299699 -0.000398 5 6 0 -1.848500 -0.995340 0.003578 6 6 0 -2.277265 0.331880 0.003267 7 6 0 -1.332091 1.347682 -0.001082 8 6 0 0.032144 1.058200 -0.005118 9 1 0 0.747973 1.868111 -0.008464 10 1 0 -1.649798 2.384050 -0.001380 11 1 0 -3.334388 0.566654 0.006381 12 1 0 -2.574335 -1.800283 0.006950 13 1 0 -0.149995 -2.325570 -0.000208 14 1 0 3.714437 -0.209887 0.002292 15 1 0 2.708926 0.969106 -0.874671 16 1 0 2.705588 0.941572 0.911416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0688768 1.5656016 1.2053453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0350513527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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) = -346.877088692 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -- -19.15781 -10.23522 -10.22715 -10.17658 -10.17528 Alpha occ. eigenvalues -- -10.17365 -10.16962 -10.16747 -1.07182 -0.85721 Alpha occ. eigenvalues -- -0.76246 -0.75127 -0.70069 -0.61498 -0.59586 Alpha occ. eigenvalues -- -0.54282 -0.49074 -0.48512 -0.47526 -0.45115 Alpha occ. eigenvalues -- -0.42929 -0.41942 -0.38464 -0.37268 -0.36373 Alpha occ. eigenvalues -- -0.33409 -0.32781 -0.25926 -0.22838 Alpha virt. eigenvalues -- -0.01619 -0.00169 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03507 0.03911 0.04434 0.05015 0.06968 Alpha virt. eigenvalues -- 0.07251 0.07417 0.08771 0.09155 0.10935 Alpha virt. eigenvalues -- 0.11595 0.12677 0.13007 0.13362 0.14306 Alpha virt. eigenvalues -- 0.14814 0.15200 0.15214 0.15747 0.17601 Alpha virt. eigenvalues -- 0.17888 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20996 0.21383 0.22060 0.22602 0.23239 Alpha virt. eigenvalues -- 0.24134 0.24300 0.25434 0.25974 0.27020 Alpha virt. eigenvalues -- 0.27446 0.28333 0.31145 0.32104 0.33162 Alpha virt. eigenvalues -- 0.34868 0.35535 0.36873 0.38271 0.41802 Alpha virt. eigenvalues -- 0.43701 0.46922 0.48697 0.49813 0.51588 Alpha virt. eigenvalues -- 0.51779 0.52239 0.53094 0.53123 0.53554 Alpha virt. eigenvalues -- 0.55302 0.57317 0.57713 0.58680 0.59634 Alpha virt. eigenvalues -- 0.61062 0.61852 0.63275 0.63929 0.64649 Alpha virt. eigenvalues -- 0.64811 0.67524 0.68069 0.69506 0.70671 Alpha virt. eigenvalues -- 0.72452 0.72723 0.74284 0.76957 0.77021 Alpha virt. eigenvalues -- 0.78633 0.79049 0.80196 0.81762 0.82930 Alpha virt. eigenvalues -- 0.83875 0.84719 0.85098 0.86458 0.87180 Alpha virt. eigenvalues -- 0.89159 0.91118 0.97224 0.99897 1.00316 Alpha virt. eigenvalues -- 1.04708 1.05293 1.10185 1.12671 1.14798 Alpha virt. eigenvalues -- 1.15430 1.17302 1.19203 1.22467 1.23794 Alpha virt. eigenvalues -- 1.24378 1.28996 1.30394 1.30863 1.32417 Alpha virt. eigenvalues -- 1.34454 1.35143 1.36333 1.38609 1.40662 Alpha virt. eigenvalues -- 1.43399 1.48550 1.50991 1.51524 1.53566 Alpha virt. eigenvalues -- 1.56601 1.57274 1.58769 1.62831 1.64690 Alpha virt. eigenvalues -- 1.66528 1.67243 1.77834 1.79489 1.80300 Alpha virt. eigenvalues -- 1.83226 1.89508 1.91213 1.93067 1.99816 Alpha virt. eigenvalues -- 2.05311 2.05871 2.15905 2.16099 2.22797 Alpha virt. eigenvalues -- 2.24495 2.24721 2.30197 2.32086 2.34712 Alpha virt. eigenvalues -- 2.37658 2.39055 2.40973 2.50306 2.62382 Alpha virt. eigenvalues -- 2.63460 2.63713 2.64154 2.66193 2.67220 Alpha virt. eigenvalues -- 2.74427 2.75208 2.75723 2.77890 2.79856 Alpha virt. eigenvalues -- 2.84202 2.84565 2.85388 2.87599 2.89797 Alpha virt. eigenvalues -- 2.98063 2.98693 3.05423 3.05995 3.10751 Alpha virt. eigenvalues -- 3.11996 3.13202 3.17556 3.17950 3.22270 Alpha virt. eigenvalues -- 3.25377 3.26560 3.27830 3.29320 3.30656 Alpha virt. eigenvalues -- 3.32088 3.34807 3.35035 3.38256 3.39756 Alpha virt. eigenvalues -- 3.40191 3.44089 3.47443 3.48810 3.56065 Alpha virt. eigenvalues -- 3.57661 3.58888 3.59579 3.60094 3.60313 Alpha virt. eigenvalues -- 3.62741 3.66252 3.74060 3.74898 3.75844 Alpha virt. eigenvalues -- 3.76974 3.82499 3.85373 3.88521 3.91510 Alpha virt. eigenvalues -- 3.93731 3.94847 3.95792 3.97949 4.04442 Alpha virt. eigenvalues -- 4.12857 4.16604 4.25206 4.44599 4.54614 Alpha virt. eigenvalues -- 4.63019 4.81023 4.84209 5.03300 5.26939 Alpha virt. eigenvalues -- 5.49952 5.89764 6.98286 7.03677 7.07889 Alpha virt. eigenvalues -- 7.44370 7.51236 23.67064 23.98704 24.00442 Alpha virt. eigenvalues -- 24.00953 24.10830 24.11415 24.14336 50.04762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858026 0.193536 -0.095720 0.139485 0.013406 0.002529 2 O 0.193536 8.421267 0.484076 -0.622313 -0.007234 -0.024779 3 C -0.095720 0.484076 5.927143 0.006357 0.046438 -0.427064 4 C 0.139485 -0.622313 0.006357 7.267746 0.413516 0.196418 5 C 0.013406 -0.007234 0.046438 0.413516 5.160342 0.368422 6 C 0.002529 -0.024779 -0.427064 0.196418 0.368422 5.137996 7 C -0.044622 0.035804 -0.068400 -0.496803 0.156032 0.429029 8 C -0.161955 0.087481 0.051454 -1.109238 -0.377233 0.030043 9 H 0.002681 -0.008658 -0.127961 0.000396 -0.006436 0.031579 10 H 0.000572 -0.000340 0.007707 -0.018072 0.033216 -0.051694 11 H 0.000163 0.000255 -0.007353 0.026900 -0.082631 0.442136 12 H 0.000123 -0.000569 0.023861 -0.071192 0.432339 -0.070331 13 H -0.000048 0.005065 -0.052849 0.431009 -0.091967 0.023377 14 H 0.405765 -0.053115 0.025261 0.011683 0.000760 -0.000220 15 H 0.414664 -0.033126 -0.048685 -0.012303 -0.001275 0.001293 16 H 0.414721 -0.032400 -0.048292 -0.002614 -0.001382 0.001811 7 8 9 10 11 12 1 C -0.044622 -0.161955 0.002681 0.000572 0.000163 0.000123 2 O 0.035804 0.087481 -0.008658 -0.000340 0.000255 -0.000569 3 C -0.068400 0.051454 -0.127961 0.007707 -0.007353 0.023861 4 C -0.496803 -1.109238 0.000396 -0.018072 0.026900 -0.071192 5 C 0.156032 -0.377233 -0.006436 0.033216 -0.082631 0.432339 6 C 0.429029 0.030043 0.031579 -0.051694 0.442136 -0.070331 7 C 5.583962 0.368967 -0.029944 0.424396 -0.087486 0.025848 8 C 0.368967 6.480517 0.473631 -0.063210 0.045344 -0.006654 9 H -0.029944 0.473631 0.590085 -0.006604 -0.000430 0.000111 10 H 0.424396 -0.063210 -0.006604 0.598817 -0.005707 -0.000477 11 H -0.087486 0.045344 -0.000430 -0.005707 0.594826 -0.005496 12 H 0.025848 -0.006654 0.000111 -0.000477 -0.005496 0.596097 13 H -0.011250 0.042689 -0.000376 0.000105 -0.000388 -0.006560 14 H -0.002616 -0.017926 0.000249 -0.000002 0.000000 -0.000001 15 H 0.015623 0.036917 -0.001397 0.000043 0.000000 -0.000001 16 H 0.012458 0.030675 -0.001389 0.000040 0.000000 -0.000001 13 14 15 16 1 C -0.000048 0.405765 0.414664 0.414721 2 O 0.005065 -0.053115 -0.033126 -0.032400 3 C -0.052849 0.025261 -0.048685 -0.048292 4 C 0.431009 0.011683 -0.012303 -0.002614 5 C -0.091967 0.000760 -0.001275 -0.001382 6 C 0.023377 -0.000220 0.001293 0.001811 7 C -0.011250 -0.002616 0.015623 0.012458 8 C 0.042689 -0.017926 0.036917 0.030675 9 H -0.000376 0.000249 -0.001397 -0.001389 10 H 0.000105 -0.000002 0.000043 0.000040 11 H -0.000388 0.000000 0.000000 0.000000 12 H -0.006560 -0.000001 -0.000001 -0.000001 13 H 0.571493 -0.000080 0.000105 0.000101 14 H -0.000080 0.551046 -0.028109 -0.028124 15 H 0.000105 -0.028109 0.577694 -0.051470 16 H 0.000101 -0.028124 -0.051470 0.574754 Mulliken charges: 1 1 C -0.143327 2 O -0.444950 3 C 0.304026 4 C -0.160974 5 C -0.056313 6 C -0.090546 7 C -0.310998 8 C 0.088499 9 H 0.084462 10 H 0.081212 11 H 0.079867 12 H 0.082904 13 H 0.089574 14 H 0.135426 15 H 0.130026 16 H 0.131112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253237 2 O -0.444950 3 C 0.304026 4 C -0.071400 5 C 0.026591 6 C -0.010679 7 C -0.229786 8 C 0.172961 Electronic spatial extent (au): = 980.1196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7998 Y= 1.0685 Z= 0.0193 Tot= 1.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1271 YY= -44.9652 ZZ= -51.6612 XY= 2.9503 XZ= 0.0296 YZ= -0.0239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7907 YY= 0.9526 ZZ= -5.7434 XY= 2.9503 XZ= 0.0296 YZ= -0.0239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4552 YYY= -1.9417 ZZZ= 0.0067 XYY= -1.6556 XXY= 3.6248 XXZ= 0.1500 XZZ= 8.5840 YZZ= -0.6541 YYZ= -0.0278 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6607 YYYY= -313.1371 ZZZZ= -67.4319 XXXY= 2.2112 XXXZ= -0.0355 YYYX= -1.4673 YYYZ= -0.0962 ZZZX= 0.0748 ZZZY= 0.0586 XXYY= -205.6748 XXZZ= -178.8318 YYZZ= -73.9404 XXYZ= -0.0646 YYXZ= -0.0874 ZZXY= 0.6267 N-N= 3.460350513527D+02 E-N=-1.499569749907D+03 KE= 3.454246083294D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000155726 0.000172422 0.000041739 2 8 0.000016775 -0.000100561 0.000051981 3 6 0.000159072 -0.000097855 -0.000172160 4 6 0.000140377 0.000065828 -0.000007346 5 6 -0.000189815 0.000047585 0.000119136 6 6 0.000136222 0.000007456 -0.000148533 7 6 0.000131290 0.000015798 0.000112637 8 6 -0.000333310 -0.000061574 0.000113124 9 1 0.000020142 -0.000028258 -0.000045861 10 1 -0.000073398 0.000000112 0.000010848 11 1 -0.000042836 -0.000008685 -0.000003968 12 1 0.000031916 -0.000006057 -0.000072001 13 1 0.000033653 -0.000015552 0.000005548 14 1 0.000000294 0.000015324 -0.000031098 15 1 -0.000176382 -0.000027626 -0.000040829 16 1 -0.000009726 0.000021645 0.000066782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333310 RMS 0.000098594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248934 RMS 0.000064459 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01433 0.02136 0.02145 0.02150 0.02157 Eigenvalues --- 0.02186 0.02188 0.02204 0.02212 0.02222 Eigenvalues --- 0.02241 0.10053 0.10658 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23485 0.25000 Eigenvalues --- 0.25000 0.34299 0.34299 0.35052 0.35519 Eigenvalues --- 0.35530 0.35638 0.35648 0.35884 0.42406 Eigenvalues --- 0.42503 0.42525 0.46272 0.46479 0.47200 Eigenvalues --- 0.47793 0.51873 RFO step: Lambda=-5.99146614D-06 EMin= 1.43284997D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00583272 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68261 -0.00001 0.00000 -0.00002 -0.00002 2.68259 R2 2.05591 0.00000 0.00000 0.00001 0.00001 2.05592 R3 2.06828 -0.00008 0.00000 -0.00023 -0.00023 2.06805 R4 2.06828 -0.00004 0.00000 -0.00012 -0.00012 2.06816 R5 2.58021 -0.00005 0.00000 -0.00009 -0.00009 2.58012 R6 2.64181 -0.00001 0.00000 -0.00003 -0.00003 2.64178 R7 2.63620 -0.00025 0.00000 -0.00055 -0.00055 2.63565 R8 2.61794 -0.00011 0.00000 -0.00023 -0.00023 2.61771 R9 2.04652 -0.00002 0.00000 -0.00007 -0.00007 2.04645 R10 2.63571 0.00006 0.00000 0.00015 0.00015 2.63586 R11 2.04822 -0.00007 0.00000 -0.00020 -0.00020 2.04802 R12 2.62204 -0.00009 0.00000 -0.00017 -0.00017 2.62187 R13 2.04635 -0.00004 0.00000 -0.00011 -0.00011 2.04624 R14 2.63544 0.00011 0.00000 0.00023 0.00023 2.63567 R15 2.04841 -0.00007 0.00000 -0.00021 -0.00021 2.04820 R16 2.04263 0.00004 0.00000 0.00012 0.00012 2.04276 A1 1.84813 0.00003 0.00000 0.00009 0.00009 1.84822 A2 1.94437 0.00013 0.00000 0.00086 0.00086 1.94524 A3 1.94437 -0.00008 0.00000 -0.00045 -0.00045 1.94392 A4 1.90832 -0.00012 0.00000 -0.00089 -0.00089 1.90743 A5 1.90832 0.00000 0.00000 -0.00005 -0.00005 1.90827 A6 1.90907 0.00004 0.00000 0.00039 0.00039 1.90947 A7 2.06645 0.00000 0.00000 -0.00001 -0.00001 2.06645 A8 2.01974 -0.00003 0.00000 -0.00011 -0.00011 2.01963 A9 2.17229 0.00004 0.00000 0.00021 0.00021 2.17250 A10 2.09115 -0.00001 0.00000 -0.00010 -0.00010 2.09105 A11 2.09466 0.00007 0.00000 0.00028 0.00028 2.09494 A12 2.07006 -0.00002 0.00000 -0.00007 -0.00007 2.06999 A13 2.11847 -0.00005 0.00000 -0.00021 -0.00021 2.11826 A14 2.10477 -0.00005 0.00000 -0.00019 -0.00019 2.10458 A15 2.08306 0.00004 0.00000 0.00019 0.00019 2.08325 A16 2.09535 0.00001 0.00000 0.00001 0.00001 2.09536 A17 2.07972 -0.00003 0.00000 -0.00007 -0.00007 2.07965 A18 2.10181 -0.00002 0.00000 -0.00019 -0.00019 2.10162 A19 2.10166 0.00005 0.00000 0.00025 0.00025 2.10191 A20 2.11111 0.00001 0.00000 0.00006 0.00006 2.11117 A21 2.09473 0.00001 0.00000 0.00005 0.00005 2.09478 A22 2.07735 -0.00002 0.00000 -0.00012 -0.00012 2.07723 A23 2.08496 0.00001 0.00000 0.00001 0.00001 2.08498 A24 2.11270 0.00002 0.00000 0.00015 0.00015 2.11285 A25 2.08552 -0.00003 0.00000 -0.00016 -0.00016 2.08536 D1 3.14159 -0.00007 0.00000 -0.00558 -0.00558 3.13601 D2 -1.06854 -0.00013 0.00000 -0.00613 -0.00613 -1.07467 D3 1.06854 -0.00005 0.00000 -0.00533 -0.00533 1.06322 D4 -3.12414 -0.00021 0.00000 -0.00990 -0.00990 -3.13404 D5 0.01745 -0.00018 0.00000 -0.00843 -0.00843 0.00902 D6 3.14159 0.00004 0.00000 0.00187 0.00187 -3.13972 D7 0.00000 0.00003 0.00000 0.00150 0.00150 0.00150 D8 0.00000 0.00001 0.00000 0.00048 0.00048 0.00048 D9 3.14159 0.00000 0.00000 0.00010 0.00010 -3.14149 D10 3.14159 -0.00004 0.00000 -0.00174 -0.00174 3.13985 D11 0.00000 -0.00004 0.00000 -0.00188 -0.00188 -0.00188 D12 0.00000 0.00000 0.00000 -0.00021 -0.00021 -0.00021 D13 3.14159 -0.00001 0.00000 -0.00035 -0.00035 3.14124 D14 0.00000 -0.00001 0.00000 -0.00048 -0.00048 -0.00048 D15 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D16 3.14159 0.00000 0.00000 -0.00010 -0.00010 3.14150 D17 0.00000 0.00001 0.00000 0.00036 0.00036 0.00036 D18 0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D19 3.14159 0.00001 0.00000 0.00043 0.00043 -3.14116 D20 3.14159 -0.00001 0.00000 -0.00024 -0.00024 3.14135 D21 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D22 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D23 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14151 D24 3.14159 0.00000 0.00000 -0.00016 -0.00016 3.14143 D25 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D26 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D27 -3.14159 0.00000 0.00000 0.00009 0.00009 -3.14151 D28 3.14159 0.00000 0.00000 -0.00008 -0.00008 3.14151 D29 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.019190 0.001800 NO RMS Displacement 0.005832 0.001200 NO Predicted change in Energy=-2.995740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000019 0.003301 0.000044 2 8 0 0.000193 -0.005270 1.419583 3 6 0 1.201314 -0.004573 2.068778 4 6 0 1.136160 -0.022767 3.465112 5 6 0 2.301765 -0.021346 4.213602 6 6 0 3.547669 -0.002427 3.586759 7 6 0 3.606770 0.015267 2.200698 8 6 0 2.442459 0.014414 1.432800 9 1 0 2.516358 0.028349 0.354439 10 1 0 4.567423 0.030007 1.699015 11 1 0 4.457082 -0.001766 4.174532 12 1 0 2.238604 -0.035537 5.295434 13 1 0 0.162284 -0.037441 3.938502 14 1 0 -1.046363 -0.004760 -0.297821 15 1 0 0.481319 0.903294 -0.394867 16 1 0 0.498697 -0.882996 -0.404335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419565 0.000000 3 C 2.392264 1.365338 0.000000 4 C 3.646681 2.339854 1.397972 0.000000 5 C 4.801343 3.619950 2.410714 1.385235 0.000000 6 C 5.044864 4.157072 2.794575 2.414661 1.394835 7 C 4.225157 3.690252 2.409152 2.775627 2.399200 8 C 2.831716 2.442381 1.394728 2.416214 2.784588 9 H 2.541334 2.732536 2.160876 3.403506 3.865444 10 H 4.873268 4.575907 3.386533 3.859463 3.385113 11 H 6.106728 5.239620 3.877400 3.395916 2.155760 12 H 5.749270 4.475893 3.389430 2.136732 1.083767 13 H 3.942012 2.524334 2.139284 1.082935 2.157155 14 H 1.087945 2.011158 3.263870 4.350103 5.618111 15 H 1.094362 2.085474 2.722529 4.023164 5.040533 16 H 1.094423 2.084608 2.716908 4.014844 5.031783 6 7 8 9 10 6 C 0.000000 7 C 1.387433 0.000000 8 C 2.421014 1.394736 0.000000 9 H 3.392999 2.144258 1.080980 0.000000 10 H 2.145817 1.083863 2.141632 2.452499 0.000000 11 H 1.082825 2.149265 3.402361 4.284907 2.478179 12 H 2.152747 3.384058 3.868332 4.949208 4.285082 13 H 3.403789 3.858397 3.388278 4.288532 4.942176 14 H 6.016236 5.281538 3.894521 3.622088 5.958452 15 H 5.106484 4.158605 2.824278 2.338455 4.673673 16 H 5.099065 4.153696 2.821103 2.340351 4.670352 11 12 13 14 15 11 H 0.000000 12 H 2.485801 0.000000 13 H 4.301427 2.480397 0.000000 14 H 7.091534 6.486636 4.405489 0.000000 15 H 6.124152 6.029012 4.445769 1.779830 0.000000 16 H 6.116486 6.019371 4.437159 1.780409 1.786400 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767536 0.325594 0.003397 2 8 0 1.756893 -0.671256 -0.004199 3 6 0 0.451174 -0.272212 -0.001255 4 6 0 -0.497056 -1.299432 0.000435 5 6 0 -1.848512 -0.995387 0.001198 6 6 0 -2.277323 0.331898 0.000866 7 6 0 -1.332155 1.347588 -0.000497 8 6 0 0.032208 1.058102 -0.001595 9 1 0 0.747945 1.868188 -0.002567 10 1 0 -1.649722 2.383884 -0.000696 11 1 0 -3.334441 0.566444 0.001865 12 1 0 -2.574262 -1.800270 0.002486 13 1 0 -0.150062 -2.325269 0.000770 14 1 0 3.714446 -0.210113 0.005237 15 1 0 2.712073 0.958613 -0.887580 16 1 0 2.703650 0.951661 0.898786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698821 1.5655619 1.2053632 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0446790431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 0.000024 0.000009 Ang= 0.03 deg. 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) = -346.877091792 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=0 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 0.000026918 -0.000062923 0.000030850 2 8 -0.000006836 -0.000066451 0.000000128 3 6 0.000048861 0.000125482 -0.000079841 4 6 0.000047205 0.000037708 0.000055336 5 6 -0.000091093 -0.000045369 0.000021191 6 6 0.000066374 0.000004728 -0.000097553 7 6 0.000054637 -0.000024423 0.000069479 8 6 -0.000111084 -0.000045446 0.000002739 9 1 0.000008707 0.000021757 -0.000007029 10 1 -0.000005406 0.000000958 -0.000019559 11 1 0.000004843 0.000011043 -0.000003739 12 1 0.000018390 0.000004543 -0.000005680 13 1 0.000000876 0.000005578 0.000009456 14 1 -0.000021583 -0.000026105 -0.000001340 15 1 0.000022788 0.000034167 0.000059420 16 1 -0.000063596 0.000024753 -0.000033858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125482 RMS 0.000046265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114515 RMS 0.000027848 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.10D-06 DEPred=-3.00D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0430D-02 Trust test= 1.03D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01463 0.01681 0.02144 0.02155 0.02182 Eigenvalues --- 0.02188 0.02204 0.02210 0.02221 0.02239 Eigenvalues --- 0.02445 0.10021 0.10653 0.15909 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17489 0.21989 0.22016 0.23477 0.24969 Eigenvalues --- 0.25019 0.34259 0.34390 0.35054 0.35524 Eigenvalues --- 0.35525 0.35642 0.35658 0.35878 0.42293 Eigenvalues --- 0.42501 0.42554 0.45814 0.46612 0.47084 Eigenvalues --- 0.47616 0.51865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.52244229D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02971 -0.02971 Iteration 1 RMS(Cart)= 0.00118314 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68259 -0.00003 0.00000 -0.00006 -0.00006 2.68253 R2 2.05592 0.00002 0.00000 0.00004 0.00005 2.05596 R3 2.06805 0.00002 -0.00001 0.00005 0.00005 2.06809 R4 2.06816 -0.00003 0.00000 -0.00010 -0.00010 2.06806 R5 2.58012 -0.00001 0.00000 -0.00002 -0.00003 2.58009 R6 2.64178 0.00004 0.00000 0.00009 0.00009 2.64187 R7 2.63565 -0.00005 -0.00002 -0.00015 -0.00017 2.63548 R8 2.61771 -0.00004 -0.00001 -0.00010 -0.00011 2.61760 R9 2.04645 0.00001 0.00000 0.00002 0.00001 2.04646 R10 2.63586 0.00007 0.00000 0.00016 0.00017 2.63602 R11 2.04802 0.00000 -0.00001 -0.00003 -0.00003 2.04799 R12 2.62187 -0.00005 -0.00001 -0.00011 -0.00012 2.62175 R13 2.04624 0.00000 0.00000 -0.00001 -0.00001 2.04623 R14 2.63567 0.00005 0.00001 0.00013 0.00014 2.63581 R15 2.04820 0.00000 -0.00001 -0.00002 -0.00002 2.04818 R16 2.04276 0.00001 0.00000 0.00002 0.00003 2.04278 A1 1.84822 0.00001 0.00000 0.00008 0.00008 1.84830 A2 1.94524 -0.00011 0.00003 -0.00068 -0.00065 1.94459 A3 1.94392 0.00010 -0.00001 0.00061 0.00060 1.94452 A4 1.90743 0.00004 -0.00003 0.00014 0.00011 1.90754 A5 1.90827 -0.00005 0.00000 -0.00030 -0.00031 1.90796 A6 1.90947 0.00002 0.00001 0.00015 0.00016 1.90963 A7 2.06645 -0.00002 0.00000 -0.00010 -0.00010 2.06634 A8 2.01963 -0.00001 0.00000 -0.00005 -0.00005 2.01958 A9 2.17250 0.00001 0.00001 0.00006 0.00007 2.17257 A10 2.09105 0.00000 0.00000 -0.00001 -0.00002 2.09104 A11 2.09494 0.00000 0.00001 0.00004 0.00005 2.09499 A12 2.06999 0.00000 0.00000 -0.00002 -0.00002 2.06997 A13 2.11826 0.00000 -0.00001 -0.00002 -0.00003 2.11823 A14 2.10458 -0.00001 -0.00001 -0.00004 -0.00005 2.10453 A15 2.08325 0.00001 0.00001 0.00006 0.00006 2.08331 A16 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A17 2.07965 0.00000 0.00000 0.00001 0.00000 2.07966 A18 2.10162 -0.00001 -0.00001 -0.00007 -0.00008 2.10154 A19 2.10191 0.00001 0.00001 0.00007 0.00008 2.10199 A20 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A21 2.09478 0.00001 0.00000 0.00007 0.00007 2.09486 A22 2.07723 -0.00001 0.00000 -0.00006 -0.00006 2.07717 A23 2.08498 0.00001 0.00000 0.00002 0.00002 2.08500 A24 2.11285 0.00001 0.00000 0.00010 0.00011 2.11295 A25 2.08536 -0.00002 0.00000 -0.00012 -0.00013 2.08523 D1 3.13601 0.00002 -0.00017 0.00059 0.00043 3.13644 D2 -1.07467 0.00001 -0.00018 0.00044 0.00025 -1.07442 D3 1.06322 0.00001 -0.00016 0.00058 0.00042 1.06364 D4 -3.13404 -0.00003 -0.00029 -0.00196 -0.00226 -3.13630 D5 0.00902 -0.00005 -0.00025 -0.00315 -0.00340 0.00562 D6 -3.13972 -0.00003 0.00006 -0.00136 -0.00130 -3.14102 D7 0.00150 -0.00002 0.00004 -0.00098 -0.00093 0.00057 D8 0.00048 -0.00001 0.00001 -0.00022 -0.00021 0.00027 D9 -3.14149 0.00000 0.00000 0.00016 0.00016 -3.14133 D10 3.13985 0.00003 -0.00005 0.00128 0.00123 3.14108 D11 -0.00188 0.00003 -0.00006 0.00139 0.00133 -0.00055 D12 -0.00021 0.00000 -0.00001 0.00005 0.00004 -0.00017 D13 3.14124 0.00000 -0.00001 0.00015 0.00014 3.14138 D14 -0.00048 0.00001 -0.00001 0.00038 0.00037 -0.00011 D15 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D16 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14148 D17 0.00036 -0.00001 0.00001 -0.00037 -0.00036 0.00000 D18 0.00021 -0.00001 0.00001 -0.00035 -0.00035 -0.00013 D19 -3.14116 -0.00001 0.00001 -0.00043 -0.00042 -3.14158 D20 3.14135 0.00000 -0.00001 0.00001 0.00000 3.14135 D21 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D22 0.00005 0.00000 0.00000 0.00017 0.00018 0.00023 D23 -3.14151 0.00000 0.00000 0.00001 0.00001 -3.14150 D24 3.14143 0.00001 0.00000 0.00025 0.00025 -3.14151 D25 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D26 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D27 -3.14151 0.00000 0.00000 -0.00013 -0.00012 3.14155 D28 3.14151 0.00000 0.00000 0.00014 0.00014 -3.14154 D29 0.00006 0.00000 0.00000 0.00003 0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003828 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-3.133151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000027 0.003487 0.000098 2 8 0 0.000188 -0.007121 1.419590 3 6 0 1.201328 -0.004897 2.068720 4 6 0 1.136181 -0.022390 3.465108 5 6 0 2.301711 -0.020985 4.213609 6 6 0 3.547688 -0.002337 3.586709 7 6 0 3.606784 0.014680 2.200703 8 6 0 2.442399 0.013629 1.432783 9 1 0 2.516424 0.027151 0.354410 10 1 0 4.567389 0.029188 1.698946 11 1 0 4.457054 -0.001297 4.174547 12 1 0 2.238576 -0.034645 5.295432 13 1 0 0.162292 -0.036868 3.938496 14 1 0 -1.046288 -0.005840 -0.297917 15 1 0 0.479903 0.905152 -0.392842 16 1 0 0.500058 -0.881160 -0.406120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419531 0.000000 3 C 2.392152 1.365325 0.000000 4 C 3.646616 2.339841 1.398017 0.000000 5 C 4.801252 3.619909 2.410736 1.385177 0.000000 6 C 5.044771 4.157065 2.794585 2.414655 1.394923 7 C 4.225101 3.690277 2.409153 2.775604 2.399224 8 C 2.831584 2.442335 1.394638 2.416164 2.784597 9 H 2.541328 2.732622 2.160870 3.403523 3.865467 10 H 4.873145 4.575881 3.386482 3.859428 3.385166 11 H 6.106646 5.239606 3.877405 3.395872 2.155787 12 H 5.749184 4.475856 3.389460 2.136705 1.083750 13 H 3.941945 2.524292 2.139318 1.082942 2.157093 14 H 1.087968 2.011204 3.263855 4.350150 5.618112 15 H 1.094387 2.085012 2.721751 4.021792 5.039454 16 H 1.094369 2.084953 2.717434 4.016036 5.032668 6 7 8 9 10 6 C 0.000000 7 C 1.387370 0.000000 8 C 2.421016 1.394810 0.000000 9 H 3.392954 2.144257 1.080995 0.000000 10 H 2.145795 1.083851 2.141651 2.452395 0.000000 11 H 1.082820 2.149250 3.402400 4.284892 2.478246 12 H 2.152801 3.384047 3.868324 4.949214 4.285109 13 H 3.403800 3.858381 3.388220 4.288555 4.942148 14 H 6.016224 5.281534 3.894437 3.622090 5.958361 15 H 5.106042 4.158942 2.824731 2.340232 4.674444 16 H 5.099320 4.153288 2.820443 2.338624 4.669392 11 12 13 14 15 11 H 0.000000 12 H 2.485788 0.000000 13 H 4.301391 2.480370 0.000000 14 H 7.091525 6.486656 4.405544 0.000000 15 H 6.123758 6.027653 4.443958 1.779937 0.000000 16 H 6.116738 6.020525 4.438761 1.780191 1.786474 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767460 0.325609 0.002506 2 8 0 1.756889 -0.671280 -0.002729 3 6 0 0.451203 -0.272162 -0.001218 4 6 0 -0.497064 -1.299410 0.000091 5 6 0 -1.848475 -0.995434 0.000985 6 6 0 -2.277306 0.331937 0.000726 7 6 0 -1.332180 1.347580 -0.000279 8 6 0 0.032251 1.058061 -0.001300 9 1 0 0.747903 1.868242 -0.002108 10 1 0 -1.649668 2.383888 -0.000405 11 1 0 -3.334437 0.566402 0.001436 12 1 0 -2.574232 -1.800289 0.001992 13 1 0 -0.150052 -2.325250 0.000381 14 1 0 3.714459 -0.209984 0.005595 15 1 0 2.711504 0.956055 -0.890292 16 1 0 2.704076 0.954098 0.896166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0699085 1.5655999 1.2053865 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0471591684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000005 -0.000002 Ang= 0.01 deg. 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) = -346.877092186 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000015969 0.000045317 0.000011916 2 8 -0.000009836 -0.000071281 0.000003648 3 6 0.000014555 0.000023340 -0.000025113 4 6 0.000016604 0.000017301 0.000041539 5 6 -0.000023747 0.000002783 -0.000009644 6 6 0.000023789 -0.000009183 -0.000041643 7 6 0.000014005 0.000007275 0.000029965 8 6 -0.000026741 -0.000015583 -0.000017279 9 1 -0.000001371 0.000011588 0.000002304 10 1 0.000002647 -0.000000512 -0.000018590 11 1 0.000011301 -0.000000520 -0.000006700 12 1 0.000016226 0.000001275 0.000004205 13 1 0.000003015 0.000003913 0.000004877 14 1 -0.000013181 -0.000008468 0.000011974 15 1 0.000015220 0.000000113 0.000006496 16 1 -0.000026516 -0.000007357 0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071281 RMS 0.000020002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027656 RMS 0.000009242 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.94D-07 DEPred=-3.13D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.99D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00911 0.01774 0.02150 0.02179 0.02182 Eigenvalues --- 0.02202 0.02207 0.02215 0.02238 0.02260 Eigenvalues --- 0.02571 0.10058 0.10834 0.15857 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.18019 0.22010 0.22016 0.23490 0.24934 Eigenvalues --- 0.25093 0.34323 0.34343 0.35048 0.35524 Eigenvalues --- 0.35573 0.35641 0.35669 0.35910 0.42456 Eigenvalues --- 0.42523 0.42585 0.44995 0.46581 0.47054 Eigenvalues --- 0.47567 0.51929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.18240479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36867 -0.34774 -0.02093 Iteration 1 RMS(Cart)= 0.00097382 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68253 0.00000 -0.00002 -0.00001 -0.00003 2.68250 R2 2.05596 0.00000 0.00002 0.00001 0.00003 2.05599 R3 2.06809 0.00001 0.00001 0.00003 0.00004 2.06813 R4 2.06806 0.00000 -0.00004 0.00000 -0.00004 2.06802 R5 2.58009 0.00001 -0.00001 0.00002 0.00001 2.58010 R6 2.64187 0.00003 0.00003 0.00007 0.00010 2.64197 R7 2.63548 0.00000 -0.00007 -0.00002 -0.00009 2.63539 R8 2.61760 -0.00001 -0.00005 -0.00004 -0.00009 2.61752 R9 2.04646 0.00000 0.00000 0.00001 0.00001 2.04648 R10 2.63602 0.00002 0.00006 0.00006 0.00013 2.63615 R11 2.04799 0.00001 -0.00002 0.00002 0.00000 2.04799 R12 2.62175 -0.00002 -0.00005 -0.00006 -0.00011 2.62164 R13 2.04623 0.00000 -0.00001 0.00001 0.00001 2.04624 R14 2.63581 0.00002 0.00006 0.00006 0.00012 2.63592 R15 2.04818 0.00001 -0.00001 0.00002 0.00001 2.04819 R16 2.04278 0.00000 0.00001 -0.00001 0.00000 2.04278 A1 1.84830 0.00000 0.00003 0.00000 0.00003 1.84833 A2 1.94459 0.00000 -0.00022 0.00005 -0.00017 1.94441 A3 1.94452 0.00000 0.00021 -0.00006 0.00015 1.94467 A4 1.90754 0.00002 0.00002 0.00016 0.00018 1.90772 A5 1.90796 -0.00001 -0.00011 -0.00014 -0.00025 1.90771 A6 1.90963 0.00000 0.00007 -0.00001 0.00006 1.90968 A7 2.06634 0.00000 -0.00004 0.00002 -0.00002 2.06632 A8 2.01958 -0.00001 -0.00002 -0.00004 -0.00006 2.01952 A9 2.17257 0.00001 0.00003 0.00004 0.00007 2.17264 A10 2.09104 0.00000 -0.00001 0.00000 -0.00001 2.09103 A11 2.09499 0.00000 0.00002 -0.00001 0.00001 2.09500 A12 2.06997 0.00000 -0.00001 -0.00002 -0.00003 2.06993 A13 2.11823 0.00001 -0.00001 0.00003 0.00002 2.11825 A14 2.10453 0.00000 -0.00002 0.00001 -0.00001 2.10452 A15 2.08331 0.00000 0.00003 0.00002 0.00005 2.08336 A16 2.09534 0.00000 -0.00001 -0.00003 -0.00004 2.09530 A17 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A18 2.10154 0.00000 -0.00003 -0.00003 -0.00006 2.10148 A19 2.10199 0.00000 0.00003 0.00003 0.00006 2.10204 A20 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A21 2.09486 0.00000 0.00003 0.00004 0.00006 2.09492 A22 2.07717 0.00000 -0.00002 -0.00004 -0.00006 2.07711 A23 2.08500 0.00000 0.00001 0.00000 0.00001 2.08501 A24 2.11295 0.00001 0.00004 0.00005 0.00010 2.11305 A25 2.08523 -0.00001 -0.00005 -0.00005 -0.00010 2.08513 D1 3.13644 0.00001 0.00004 0.00152 0.00156 3.13800 D2 -1.07442 0.00003 -0.00003 0.00174 0.00171 -1.07271 D3 1.06364 0.00002 0.00004 0.00172 0.00177 1.06540 D4 -3.13630 -0.00002 -0.00104 -0.00172 -0.00276 -3.13905 D5 0.00562 -0.00002 -0.00143 -0.00133 -0.00276 0.00286 D6 -3.14102 0.00000 -0.00044 0.00000 -0.00044 -3.14146 D7 0.00057 0.00000 -0.00031 0.00003 -0.00028 0.00029 D8 0.00027 -0.00001 -0.00007 -0.00038 -0.00044 -0.00018 D9 -3.14133 -0.00001 0.00006 -0.00034 -0.00028 3.14157 D10 3.14108 0.00000 0.00042 -0.00005 0.00037 3.14146 D11 -0.00055 0.00000 0.00045 0.00013 0.00058 0.00004 D12 -0.00017 0.00001 0.00001 0.00036 0.00037 0.00020 D13 3.14138 0.00001 0.00004 0.00054 0.00058 -3.14122 D14 -0.00011 0.00000 0.00012 0.00003 0.00016 0.00005 D15 3.14159 0.00000 0.00001 0.00010 0.00011 -3.14149 D16 3.14148 0.00000 -0.00001 0.00000 -0.00001 3.14147 D17 0.00000 0.00000 -0.00013 0.00006 -0.00006 -0.00006 D18 -0.00013 0.00000 -0.00012 0.00032 0.00020 0.00006 D19 -3.14158 0.00000 -0.00015 0.00007 -0.00008 3.14153 D20 3.14135 0.00000 0.00000 0.00025 0.00025 -3.14158 D21 -0.00010 0.00000 -0.00003 0.00000 -0.00002 -0.00012 D22 0.00023 -0.00001 0.00007 -0.00034 -0.00027 -0.00004 D23 -3.14150 0.00000 0.00001 -0.00025 -0.00024 3.14145 D24 -3.14151 0.00000 0.00009 -0.00008 0.00000 -3.14151 D25 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00002 D26 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D27 3.14155 0.00000 -0.00004 -0.00018 -0.00022 3.14133 D28 -3.14154 0.00000 0.00005 -0.00009 -0.00004 -3.14158 D29 0.00009 0.00000 0.00001 -0.00026 -0.00025 -0.00015 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003976 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-1.339354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000010 0.003809 0.000112 2 8 0 0.000204 -0.009225 1.419568 3 6 0 1.201371 -0.005960 2.068653 4 6 0 1.136200 -0.022483 3.465107 5 6 0 2.301670 -0.020517 4.213615 6 6 0 3.547715 -0.002074 3.586697 7 6 0 3.606831 0.014408 2.200741 8 6 0 2.442409 0.012701 1.432766 9 1 0 2.516561 0.026022 0.354400 10 1 0 4.567413 0.028977 1.698934 11 1 0 4.457037 -0.000524 4.174607 12 1 0 2.238560 -0.033526 5.295448 13 1 0 0.162284 -0.036818 3.938459 14 1 0 -1.046338 -0.005245 -0.297920 15 1 0 0.479820 0.906262 -0.391135 16 1 0 0.499988 -0.880058 -0.407780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419515 0.000000 3 C 2.392127 1.365329 0.000000 4 C 3.646622 2.339849 1.398072 0.000000 5 C 4.801242 3.619886 2.410754 1.385131 0.000000 6 C 5.044797 4.157082 2.794602 2.414664 1.394990 7 C 4.225184 3.690331 2.409170 2.775607 2.399235 8 C 2.831605 2.442339 1.394588 2.416160 2.784607 9 H 2.541484 2.732741 2.160881 3.403564 3.865473 10 H 4.873190 4.575905 3.386466 3.859435 3.385213 11 H 6.106692 5.239625 3.877426 3.395854 2.155813 12 H 5.749189 4.475855 3.389503 2.136695 1.083750 13 H 3.941898 2.524250 2.139352 1.082950 2.157069 14 H 1.087983 2.011226 3.263872 4.350189 5.618126 15 H 1.094410 2.084896 2.720908 4.020448 5.038033 16 H 1.094347 2.085026 2.718217 4.017394 5.034100 6 7 8 9 10 6 C 0.000000 7 C 1.387314 0.000000 8 C 2.421020 1.394871 0.000000 9 H 3.392905 2.144247 1.080994 0.000000 10 H 2.145786 1.083855 2.141670 2.452300 0.000000 11 H 1.082824 2.149237 3.402439 4.284872 2.478307 12 H 2.152838 3.384033 3.868334 4.949221 4.285135 13 H 3.403834 3.858392 3.388203 4.288594 4.942162 14 H 6.016276 5.281635 3.894477 3.622257 5.958422 15 H 5.104918 4.158295 2.824327 2.340717 4.674017 16 H 5.100524 4.154146 2.820927 2.338475 4.669961 11 12 13 14 15 11 H 0.000000 12 H 2.485763 0.000000 13 H 4.301394 2.480394 0.000000 14 H 7.091590 6.486688 4.405526 0.000000 15 H 6.122623 6.026076 4.442477 1.780082 0.000000 16 H 6.118014 6.022131 4.440145 1.780025 1.786511 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767475 0.325607 0.001310 2 8 0 1.756900 -0.671266 -0.001307 3 6 0 0.451224 -0.272099 -0.000601 4 6 0 -0.497059 -1.299408 -0.000082 5 6 0 -1.848436 -0.995489 0.000496 6 6 0 -2.277318 0.331936 0.000510 7 6 0 -1.332255 1.347561 -0.000140 8 6 0 0.032243 1.058063 -0.000752 9 1 0 0.747790 1.868335 -0.001494 10 1 0 -1.649705 2.383885 -0.000276 11 1 0 -3.334472 0.566314 0.000901 12 1 0 -2.574206 -1.800332 0.000989 13 1 0 -0.149989 -2.325235 0.000009 14 1 0 3.714502 -0.209967 0.003957 15 1 0 2.710176 0.954835 -0.892290 16 1 0 2.705462 0.955266 0.894215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0699073 1.5655826 1.2053753 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0461474387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 -0.000013 -0.000006 Ang= 0.00 deg. 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) = -346.877092354 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000027864 0.000055211 0.000000793 2 8 -0.000004385 -0.000056028 0.000009320 3 6 -0.000009392 0.000034028 0.000016679 4 6 -0.000003560 -0.000011357 0.000009106 5 6 0.000026488 0.000000879 -0.000018136 6 6 -0.000005943 0.000005900 0.000006643 7 6 -0.000012411 0.000003038 -0.000013401 8 6 0.000022419 -0.000002792 -0.000014958 9 1 -0.000010782 -0.000003579 0.000000140 10 1 0.000002484 -0.000000557 -0.000013559 11 1 0.000011480 -0.000003618 -0.000011379 12 1 0.000013525 0.000001363 0.000003414 13 1 0.000007437 0.000003036 0.000003226 14 1 -0.000006527 0.000009811 0.000018162 15 1 -0.000002128 -0.000017437 -0.000004297 16 1 -0.000000842 -0.000017899 0.000008247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056028 RMS 0.000016515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023125 RMS 0.000006964 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.67D-07 DEPred=-1.34D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.09D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00506 0.01866 0.02149 0.02175 0.02187 Eigenvalues --- 0.02203 0.02208 0.02217 0.02238 0.02344 Eigenvalues --- 0.02644 0.10089 0.10770 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16045 Eigenvalues --- 0.20263 0.22006 0.22072 0.23540 0.25074 Eigenvalues --- 0.25116 0.34314 0.34756 0.35177 0.35523 Eigenvalues --- 0.35561 0.35653 0.35662 0.35905 0.42468 Eigenvalues --- 0.42511 0.42708 0.46384 0.46633 0.47347 Eigenvalues --- 0.47941 0.51910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.43569190D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62657 -0.69502 0.03743 0.03102 Iteration 1 RMS(Cart)= 0.00075869 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68250 0.00001 -0.00001 0.00001 0.00000 2.68250 R2 2.05599 0.00000 0.00001 -0.00002 0.00000 2.05599 R3 2.06813 -0.00001 0.00003 -0.00005 -0.00002 2.06812 R4 2.06802 0.00002 -0.00002 0.00006 0.00004 2.06805 R5 2.58010 0.00000 0.00001 -0.00001 0.00000 2.58010 R6 2.64197 0.00000 0.00006 -0.00001 0.00005 2.64202 R7 2.63539 0.00001 -0.00003 0.00000 -0.00003 2.63536 R8 2.61752 0.00001 -0.00004 0.00000 -0.00004 2.61748 R9 2.04648 0.00000 0.00001 -0.00001 0.00000 2.04648 R10 2.63615 -0.00001 0.00006 -0.00003 0.00004 2.63618 R11 2.04799 0.00001 0.00001 0.00000 0.00001 2.04800 R12 2.62164 0.00001 -0.00005 0.00001 -0.00004 2.62160 R13 2.04624 0.00000 0.00001 0.00000 0.00001 2.04625 R14 2.63592 -0.00001 0.00006 -0.00001 0.00004 2.63597 R15 2.04819 0.00000 0.00001 0.00000 0.00001 2.04820 R16 2.04278 0.00000 -0.00001 0.00000 -0.00001 2.04278 A1 1.84833 -0.00001 0.00001 -0.00002 -0.00001 1.84833 A2 1.94441 0.00002 -0.00009 0.00013 0.00004 1.94446 A3 1.94467 -0.00002 0.00007 -0.00011 -0.00004 1.94463 A4 1.90772 0.00000 0.00013 -0.00004 0.00010 1.90782 A5 1.90771 0.00001 -0.00014 0.00008 -0.00005 1.90766 A6 1.90968 -0.00001 0.00001 -0.00005 -0.00003 1.90965 A7 2.06632 0.00000 -0.00001 -0.00003 -0.00003 2.06629 A8 2.01952 0.00000 -0.00003 0.00002 -0.00001 2.01951 A9 2.17264 -0.00001 0.00003 -0.00003 0.00000 2.17264 A10 2.09103 0.00000 0.00000 0.00002 0.00001 2.09104 A11 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A12 2.06993 0.00000 -0.00002 -0.00001 -0.00003 2.06990 A13 2.11825 0.00001 0.00002 0.00002 0.00004 2.11830 A14 2.10452 0.00000 0.00000 0.00001 0.00001 2.10452 A15 2.08336 0.00000 0.00002 0.00000 0.00002 2.08339 A16 2.09530 0.00000 -0.00002 -0.00001 -0.00003 2.09527 A17 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A18 2.10148 0.00000 -0.00003 0.00000 -0.00003 2.10145 A19 2.10204 0.00000 0.00002 0.00000 0.00002 2.10207 A20 2.11116 0.00000 0.00000 0.00001 0.00001 2.11116 A21 2.09492 0.00000 0.00003 0.00000 0.00003 2.09495 A22 2.07711 0.00000 -0.00003 -0.00001 -0.00004 2.07707 A23 2.08501 0.00000 0.00000 -0.00002 -0.00001 2.08500 A24 2.11305 0.00000 0.00005 -0.00002 0.00003 2.11308 A25 2.08513 0.00001 -0.00005 0.00003 -0.00002 2.08511 D1 3.13800 0.00001 0.00112 0.00100 0.00212 3.14012 D2 -1.07271 0.00002 0.00124 0.00101 0.00225 -1.07046 D3 1.06540 0.00002 0.00124 0.00097 0.00221 1.06761 D4 -3.13905 0.00000 -0.00127 -0.00057 -0.00184 -3.14089 D5 0.00286 -0.00001 -0.00123 -0.00100 -0.00223 0.00063 D6 -3.14146 0.00000 -0.00025 -0.00007 -0.00032 3.14140 D7 0.00029 0.00000 -0.00016 -0.00025 -0.00041 -0.00012 D8 -0.00018 0.00000 -0.00028 0.00033 0.00005 -0.00012 D9 3.14157 0.00000 -0.00019 0.00015 -0.00004 3.14154 D10 3.14146 0.00000 0.00020 0.00013 0.00033 -3.14140 D11 0.00004 0.00000 0.00033 0.00002 0.00035 0.00039 D12 0.00020 0.00000 0.00024 -0.00031 -0.00008 0.00012 D13 -3.14122 0.00000 0.00036 -0.00042 -0.00006 -3.14128 D14 0.00005 0.00000 0.00009 -0.00008 0.00001 0.00006 D15 -3.14149 0.00000 0.00007 -0.00015 -0.00008 -3.14158 D16 3.14147 0.00000 0.00000 0.00011 0.00010 3.14158 D17 -0.00006 0.00000 -0.00002 0.00004 0.00001 -0.00005 D18 0.00006 0.00000 0.00014 -0.00019 -0.00005 0.00002 D19 3.14153 0.00000 -0.00003 0.00008 0.00005 3.14157 D20 -3.14158 0.00000 0.00016 -0.00012 0.00005 -3.14154 D21 -0.00012 0.00000 -0.00001 0.00015 0.00014 0.00002 D22 -0.00004 0.00000 -0.00018 0.00020 0.00002 -0.00002 D23 3.14145 0.00000 -0.00015 0.00023 0.00008 3.14152 D24 -3.14151 0.00000 -0.00001 -0.00006 -0.00007 -3.14158 D25 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00004 D26 -0.00009 0.00000 -0.00001 0.00004 0.00004 -0.00005 D27 3.14133 0.00000 -0.00013 0.00015 0.00002 3.14136 D28 -3.14158 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D29 -0.00015 0.00000 -0.00016 0.00013 -0.00003 -0.00019 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003025 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-6.361230D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.004043 0.000126 2 8 0 0.000203 -0.010826 1.419564 3 6 0 1.201371 -0.006642 2.068642 4 6 0 1.136196 -0.022753 3.465128 5 6 0 2.301654 -0.020241 4.213615 6 6 0 3.547711 -0.001641 3.586681 7 6 0 3.606821 0.014383 2.200742 8 6 0 2.442387 0.012095 1.432749 9 1 0 2.516561 0.025050 0.354383 10 1 0 4.567390 0.028996 1.698899 11 1 0 4.457021 0.000294 4.174614 12 1 0 2.238581 -0.032854 5.295460 13 1 0 0.162266 -0.037118 3.938450 14 1 0 -1.046334 -0.003941 -0.297911 15 1 0 0.480530 0.906601 -0.389996 16 1 0 0.499357 -0.879700 -0.408873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419516 0.000000 3 C 2.392105 1.365330 0.000000 4 C 3.646629 2.339862 1.398098 0.000000 5 C 4.801218 3.619874 2.410750 1.385111 0.000000 6 C 5.044766 4.157078 2.794598 2.414669 1.395009 7 C 4.225161 3.690335 2.409167 2.775615 2.399233 8 C 2.831560 2.442328 1.394573 2.416178 2.784613 9 H 2.541461 2.732756 2.160883 3.403590 3.865476 10 H 4.873141 4.575895 3.386453 3.859448 3.385230 11 H 6.106669 5.239624 3.877425 3.395848 2.155818 12 H 5.749189 4.475868 3.389520 2.136696 1.083756 13 H 3.941881 2.524232 2.139358 1.082950 2.157077 14 H 1.087981 2.011220 3.263856 4.350201 5.618109 15 H 1.094401 2.084920 2.720023 4.019400 5.036741 16 H 1.094368 2.085013 2.719033 4.018433 5.035310 6 7 8 9 10 6 C 0.000000 7 C 1.387291 0.000000 8 C 2.421023 1.394893 0.000000 9 H 3.392894 2.144253 1.080991 0.000000 10 H 2.145788 1.083860 2.141672 2.452271 0.000000 11 H 1.082827 2.149234 3.402457 4.284876 2.478341 12 H 2.152840 3.384020 3.868346 4.949229 4.285141 13 H 3.403857 3.858399 3.388203 4.288602 4.942174 14 H 6.016254 5.281615 3.894434 3.622230 5.958374 15 H 5.103573 4.157123 2.823371 2.340226 4.672911 16 H 5.101755 4.155216 2.821744 2.338856 4.670902 11 12 13 14 15 11 H 0.000000 12 H 2.485734 0.000000 13 H 4.301406 2.480439 0.000000 14 H 7.091573 6.486702 4.405516 0.000000 15 H 6.121237 6.024760 4.441547 1.780134 0.000000 16 H 6.119302 6.023410 4.441036 1.780007 1.786500 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767456 0.325611 0.000418 2 8 0 1.756898 -0.671283 -0.000298 3 6 0 0.451227 -0.272096 -0.000266 4 6 0 -0.497075 -1.299423 -0.000105 5 6 0 -1.848429 -0.995489 0.000171 6 6 0 -2.277307 0.331957 0.000224 7 6 0 -1.332252 1.347560 -0.000023 8 6 0 0.032267 1.058057 -0.000299 9 1 0 0.747799 1.868339 -0.000712 10 1 0 -1.649665 2.383900 -0.000053 11 1 0 -3.334468 0.566317 0.000421 12 1 0 -2.574233 -1.800309 0.000308 13 1 0 -0.149976 -2.325241 -0.000136 14 1 0 3.714491 -0.209949 0.001793 15 1 0 2.708722 0.954634 -0.893224 16 1 0 2.706823 0.955508 0.893275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698652 1.5655964 1.2053806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0462879201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000013 0.000001 Ang= 0.00 deg. 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) = -346.877092441 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000023284 0.000020529 -0.000001612 2 8 -0.000000913 -0.000013179 0.000007985 3 6 -0.000017707 -0.000005507 0.000031701 4 6 -0.000009309 -0.000004053 -0.000014535 5 6 0.000042215 0.000007858 -0.000010174 6 6 -0.000013421 -0.000002347 0.000022679 7 6 -0.000017166 0.000004993 -0.000035220 8 6 0.000037478 0.000009539 -0.000005253 9 1 -0.000012218 -0.000007847 -0.000001329 10 1 0.000000959 0.000000501 -0.000009369 11 1 0.000010592 -0.000000908 -0.000014043 12 1 0.000011610 -0.000000931 -0.000000184 13 1 0.000009143 -0.000001288 0.000005675 14 1 -0.000006509 0.000012080 0.000016070 15 1 -0.000011187 -0.000010897 -0.000001513 16 1 -0.000000285 -0.000008543 0.000009121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042215 RMS 0.000014657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020831 RMS 0.000006889 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.76D-08 DEPred=-6.36D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00385 0.01650 0.02149 0.02183 0.02197 Eigenvalues --- 0.02205 0.02208 0.02217 0.02239 0.02384 Eigenvalues --- 0.02766 0.10034 0.10906 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16066 Eigenvalues --- 0.20273 0.21993 0.22055 0.23480 0.25028 Eigenvalues --- 0.25249 0.34291 0.34694 0.35137 0.35527 Eigenvalues --- 0.35534 0.35646 0.35690 0.35888 0.42413 Eigenvalues --- 0.42508 0.42638 0.46465 0.46895 0.47426 Eigenvalues --- 0.49083 0.51914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.52940 -0.54518 -0.17932 0.19024 0.00487 Iteration 1 RMS(Cart)= 0.00048522 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68250 0.00001 0.00001 0.00001 0.00002 2.68252 R2 2.05599 0.00000 -0.00001 0.00000 -0.00001 2.05597 R3 2.06812 -0.00001 -0.00002 -0.00001 -0.00003 2.06809 R4 2.06805 0.00001 0.00004 0.00000 0.00004 2.06810 R5 2.58010 0.00000 0.00001 0.00000 0.00001 2.58011 R6 2.64202 -0.00001 0.00001 -0.00003 -0.00002 2.64200 R7 2.63536 0.00002 0.00002 0.00002 0.00005 2.63541 R8 2.61748 0.00001 0.00000 0.00002 0.00003 2.61751 R9 2.04648 0.00000 0.00000 0.00000 0.00000 2.04647 R10 2.63618 -0.00002 -0.00002 -0.00003 -0.00004 2.63614 R11 2.04800 0.00000 0.00001 -0.00001 0.00001 2.04801 R12 2.62160 0.00002 0.00000 0.00003 0.00003 2.62163 R13 2.04625 0.00000 0.00001 -0.00001 0.00000 2.04625 R14 2.63597 -0.00002 -0.00001 -0.00003 -0.00004 2.63593 R15 2.04820 0.00000 0.00001 -0.00001 0.00000 2.04820 R16 2.04278 0.00000 -0.00001 0.00000 -0.00001 2.04277 A1 1.84833 0.00000 -0.00002 0.00000 -0.00002 1.84831 A2 1.94446 0.00002 0.00015 -0.00008 0.00007 1.94452 A3 1.94463 -0.00001 -0.00014 0.00007 -0.00007 1.94456 A4 1.90782 -0.00001 0.00003 -0.00005 -0.00002 1.90779 A5 1.90766 0.00001 0.00004 0.00005 0.00009 1.90775 A6 1.90965 0.00000 -0.00005 0.00000 -0.00005 1.90960 A7 2.06629 0.00001 0.00000 0.00003 0.00004 2.06633 A8 2.01951 0.00000 0.00000 0.00000 0.00000 2.01951 A9 2.17264 0.00000 -0.00001 0.00000 -0.00001 2.17263 A10 2.09104 0.00000 0.00001 0.00000 0.00001 2.09104 A11 2.09499 0.00000 -0.00002 0.00000 -0.00001 2.09497 A12 2.06990 0.00000 -0.00001 0.00001 0.00000 2.06990 A13 2.11830 0.00000 0.00003 -0.00001 0.00002 2.11831 A14 2.10452 0.00000 0.00001 0.00000 0.00001 2.10454 A15 2.08339 0.00000 0.00000 -0.00001 -0.00001 2.08337 A16 2.09527 0.00000 -0.00001 0.00001 0.00000 2.09527 A17 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A18 2.10145 0.00000 0.00000 0.00002 0.00002 2.10147 A19 2.10207 0.00000 0.00000 -0.00002 -0.00002 2.10205 A20 2.11116 0.00000 0.00001 0.00000 0.00000 2.11116 A21 2.09495 0.00000 0.00000 -0.00002 -0.00002 2.09493 A22 2.07707 0.00000 -0.00001 0.00002 0.00002 2.07709 A23 2.08500 0.00000 -0.00001 0.00001 -0.00001 2.08499 A24 2.11308 0.00000 -0.00001 -0.00002 -0.00003 2.11305 A25 2.08511 0.00001 0.00002 0.00002 0.00004 2.08515 D1 3.14012 0.00001 0.00104 0.00030 0.00134 3.14146 D2 -1.07046 0.00001 0.00115 0.00019 0.00134 -1.06912 D3 1.06761 0.00000 0.00109 0.00019 0.00128 1.06889 D4 -3.14089 0.00000 -0.00044 -0.00022 -0.00066 -3.14155 D5 0.00063 0.00000 -0.00043 -0.00015 -0.00058 0.00005 D6 3.14140 0.00001 0.00008 0.00007 0.00015 3.14155 D7 -0.00012 0.00000 -0.00004 0.00012 0.00009 -0.00004 D8 -0.00012 0.00000 0.00007 0.00000 0.00007 -0.00005 D9 3.14154 0.00000 -0.00005 0.00005 0.00001 3.14154 D10 -3.14140 -0.00001 -0.00006 -0.00010 -0.00016 -3.14156 D11 0.00039 -0.00001 -0.00007 -0.00020 -0.00028 0.00011 D12 0.00012 0.00000 -0.00005 -0.00002 -0.00007 0.00005 D13 -3.14128 0.00000 -0.00007 -0.00013 -0.00019 -3.14147 D14 0.00006 0.00000 -0.00007 0.00002 -0.00004 0.00001 D15 -3.14158 0.00000 -0.00005 0.00003 -0.00001 -3.14159 D16 3.14158 0.00000 0.00006 -0.00003 0.00003 -3.14158 D17 -0.00005 0.00000 0.00008 -0.00002 0.00005 0.00000 D18 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00003 D19 3.14157 0.00000 0.00010 -0.00006 0.00005 -3.14157 D20 -3.14154 0.00000 0.00002 -0.00004 -0.00002 -3.14155 D21 0.00002 0.00000 0.00009 -0.00007 0.00002 0.00004 D22 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 D23 3.14152 0.00000 0.00004 0.00000 0.00005 3.14157 D24 -3.14158 0.00000 -0.00008 0.00004 -0.00005 3.14156 D25 -0.00004 0.00000 -0.00003 0.00004 0.00001 -0.00002 D26 -0.00005 0.00000 0.00003 0.00002 0.00004 -0.00001 D27 3.14136 0.00000 0.00004 0.00012 0.00016 3.14151 D28 -3.14159 0.00000 -0.00003 0.00002 -0.00001 3.14158 D29 -0.00019 0.00000 -0.00002 0.00012 0.00010 -0.00008 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002284 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-1.722452D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000028 0.004140 0.000111 2 8 0 0.000218 -0.011410 1.419552 3 6 0 1.201380 -0.007044 2.068650 4 6 0 1.136194 -0.023020 3.465123 5 6 0 2.301665 -0.020137 4.213615 6 6 0 3.547704 -0.001347 3.586701 7 6 0 3.606826 0.014505 2.200744 8 6 0 2.442418 0.011845 1.432748 9 1 0 2.516564 0.024521 0.354382 10 1 0 4.567408 0.029220 1.698924 11 1 0 4.457020 0.000834 4.174625 12 1 0 2.238582 -0.032635 5.295465 13 1 0 0.162262 -0.037512 3.938433 14 1 0 -1.046377 -0.002732 -0.297869 15 1 0 0.481306 0.906403 -0.389659 16 1 0 0.498571 -0.879881 -0.409271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419526 0.000000 3 C 2.392145 1.365335 0.000000 4 C 3.646649 2.339859 1.398085 0.000000 5 C 4.801249 3.619879 2.410741 1.385125 0.000000 6 C 5.044805 4.157078 2.794593 2.414670 1.394986 7 C 4.225197 3.690333 2.409167 2.775624 2.399228 8 C 2.831616 2.442347 1.394598 2.416192 2.784610 9 H 2.541487 2.732741 2.160884 3.403585 3.865469 10 H 4.873199 4.575908 3.386467 3.859459 3.385218 11 H 6.106706 5.239624 3.877420 3.395857 2.155809 12 H 5.749217 4.475871 3.389510 2.136703 1.083760 13 H 3.941885 2.524223 2.139342 1.082948 2.157098 14 H 1.087973 2.011211 3.263869 4.350188 5.618111 15 H 1.094386 2.084963 2.719591 4.018962 5.036101 16 H 1.094389 2.084992 2.719536 4.018918 5.036008 6 7 8 9 10 6 C 0.000000 7 C 1.387308 0.000000 8 C 2.421021 1.394873 0.000000 9 H 3.392905 2.144254 1.080987 0.000000 10 H 2.145795 1.083862 2.141666 2.452301 0.000000 11 H 1.082827 2.149238 3.402445 4.284879 2.478324 12 H 2.152824 3.384023 3.868346 4.949226 4.285133 13 H 3.403857 3.858405 3.388215 4.288590 4.942183 14 H 6.016267 5.281635 3.894475 3.622253 5.958421 15 H 5.102769 4.156266 2.822652 2.339570 4.672030 16 H 5.102629 4.156123 2.822543 2.339531 4.671872 11 12 13 14 15 11 H 0.000000 12 H 2.485733 0.000000 13 H 4.301418 2.480456 0.000000 14 H 7.091586 6.486696 4.405482 0.000000 15 H 6.120380 6.024155 4.441300 1.780102 0.000000 16 H 6.120219 6.024074 4.441309 1.780074 1.786475 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767487 0.325606 0.000044 2 8 0 1.756898 -0.671272 -0.000013 3 6 0 0.451217 -0.272101 -0.000022 4 6 0 -0.497067 -1.299427 -0.000025 5 6 0 -1.848433 -0.995483 0.000014 6 6 0 -2.277314 0.331938 0.000042 7 6 0 -1.332256 1.347561 -0.000005 8 6 0 0.032247 1.058074 -0.000042 9 1 0 0.747797 1.868333 -0.000152 10 1 0 -1.649696 2.383896 -0.000010 11 1 0 -3.334473 0.566310 0.000097 12 1 0 -2.574232 -1.800312 0.000012 13 1 0 -0.149957 -2.325239 -0.000058 14 1 0 3.714495 -0.209988 0.000179 15 1 0 2.707870 0.955038 -0.893233 16 1 0 2.707728 0.955139 0.893242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698630 1.5655820 1.2053717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0454806481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000008 -0.000001 Ang= 0.00 deg. 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) = -346.877092467 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000007711 -0.000000939 0.000005873 2 8 -0.000000823 -0.000002065 0.000006828 3 6 -0.000009518 0.000001016 0.000015169 4 6 -0.000001033 -0.000001102 -0.000011153 5 6 0.000025335 0.000001153 -0.000001587 6 6 -0.000002756 -0.000000638 0.000007353 7 6 -0.000007110 -0.000000589 -0.000024065 8 6 0.000013651 0.000003322 -0.000000448 9 1 -0.000009520 -0.000003430 -0.000004150 10 1 -0.000000983 0.000000483 -0.000009678 11 1 0.000009598 0.000001078 -0.000012853 12 1 0.000011978 -0.000000459 -0.000002301 13 1 0.000008672 -0.000000903 0.000007882 14 1 -0.000009353 0.000002621 0.000012460 15 1 -0.000011272 0.000000013 0.000002802 16 1 -0.000009157 0.000000438 0.000007868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025335 RMS 0.000008442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009339 RMS 0.000002855 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.51D-08 DEPred=-1.72D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.50D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00388 0.01461 0.02147 0.02181 0.02202 Eigenvalues --- 0.02208 0.02211 0.02218 0.02241 0.02381 Eigenvalues --- 0.02761 0.10019 0.10945 0.15728 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16066 Eigenvalues --- 0.18557 0.21995 0.22033 0.23479 0.24907 Eigenvalues --- 0.25341 0.34292 0.34525 0.35047 0.35525 Eigenvalues --- 0.35559 0.35644 0.35688 0.35902 0.42171 Eigenvalues --- 0.42504 0.42575 0.44716 0.46723 0.46992 Eigenvalues --- 0.47542 0.51985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24447 -0.25836 -0.07840 0.12366 -0.03137 Iteration 1 RMS(Cart)= 0.00007154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00000 0.00001 0.00000 0.00000 2.68252 R2 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R3 2.06809 0.00000 -0.00001 0.00001 0.00000 2.06809 R4 2.06810 0.00000 0.00001 -0.00001 0.00000 2.06809 R5 2.58011 0.00000 0.00000 0.00000 0.00000 2.58010 R6 2.64200 -0.00001 -0.00001 -0.00001 -0.00002 2.64198 R7 2.63541 0.00001 0.00002 0.00001 0.00002 2.63543 R8 2.61751 0.00001 0.00001 0.00001 0.00002 2.61753 R9 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R10 2.63614 -0.00001 -0.00002 -0.00001 -0.00003 2.63612 R11 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R12 2.62163 0.00001 0.00001 0.00001 0.00003 2.62166 R13 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R14 2.63593 -0.00001 -0.00002 -0.00001 -0.00003 2.63590 R15 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 A1 1.84831 0.00000 0.00000 0.00000 -0.00001 1.84830 A2 1.94452 0.00000 0.00001 0.00001 0.00002 1.94455 A3 1.94456 0.00000 -0.00001 -0.00001 -0.00002 1.94454 A4 1.90779 0.00000 -0.00002 0.00000 -0.00002 1.90778 A5 1.90775 0.00000 0.00004 -0.00001 0.00003 1.90778 A6 1.90960 0.00000 -0.00001 0.00001 0.00000 1.90960 A7 2.06633 0.00000 0.00001 -0.00001 -0.00001 2.06632 A8 2.01951 0.00000 0.00000 0.00001 0.00002 2.01953 A9 2.17263 0.00000 -0.00001 -0.00001 -0.00002 2.17261 A10 2.09104 0.00000 0.00000 0.00000 0.00000 2.09105 A11 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A12 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 A13 2.11831 0.00000 0.00000 -0.00001 -0.00001 2.11830 A14 2.10454 0.00000 0.00000 0.00000 0.00000 2.10454 A15 2.08337 0.00000 -0.00001 -0.00001 -0.00001 2.08336 A16 2.09527 0.00000 0.00000 0.00001 0.00001 2.09529 A17 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A18 2.10147 0.00000 0.00001 0.00001 0.00002 2.10149 A19 2.10205 0.00000 -0.00001 -0.00001 -0.00002 2.10203 A20 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A21 2.09493 0.00000 -0.00001 -0.00001 -0.00002 2.09492 A22 2.07709 0.00000 0.00001 0.00001 0.00002 2.07711 A23 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 A24 2.11305 0.00000 -0.00001 -0.00001 -0.00002 2.11303 A25 2.08515 0.00000 0.00001 0.00001 0.00002 2.08517 D1 3.14146 0.00000 0.00017 -0.00001 0.00015 -3.14157 D2 -1.06912 0.00000 0.00015 -0.00001 0.00014 -1.06898 D3 1.06889 0.00000 0.00013 0.00000 0.00014 1.06903 D4 -3.14155 0.00000 0.00005 -0.00008 -0.00003 -3.14158 D5 0.00005 0.00000 0.00004 -0.00008 -0.00004 0.00001 D6 3.14155 0.00000 0.00004 0.00000 0.00004 3.14159 D7 -0.00004 0.00000 0.00002 0.00001 0.00004 0.00000 D8 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 D9 3.14154 0.00000 0.00003 0.00001 0.00005 3.14159 D10 -3.14156 0.00000 -0.00004 0.00001 -0.00003 -3.14159 D11 0.00011 0.00000 -0.00008 -0.00002 -0.00010 0.00000 D12 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00000 D13 -3.14147 0.00000 -0.00010 -0.00002 -0.00012 -3.14159 D14 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D15 -3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D16 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D17 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D18 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D19 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D20 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D21 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D22 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D23 3.14157 0.00000 0.00003 -0.00001 0.00002 3.14159 D24 3.14156 0.00000 0.00000 0.00003 0.00002 3.14159 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 D26 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D27 3.14151 0.00000 0.00006 0.00002 0.00007 3.14159 D28 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D29 -0.00008 0.00000 0.00005 0.00003 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.406960D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,14) 1.088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3946 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3851 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.395 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9004 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.413 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4152 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3086 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3058 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.392 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7096 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.4824 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.808 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0331 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.5965 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.3704 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5811 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3685 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0504 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1559 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4056 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4385 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9608 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0308 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0084 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4611 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0688 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4701 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -180.0076 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2559 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.243 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9976 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0031 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9977 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -0.0023 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.003 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) 179.9971 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9979 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0062 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0028 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9931 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) 180.0001 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -179.9993 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0016 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9985 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) -179.9977 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0022 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0018 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9985 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9983 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0014 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.0005 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.9955 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.9993 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) -0.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000028 0.004140 0.000111 2 8 0 0.000218 -0.011410 1.419552 3 6 0 1.201380 -0.007044 2.068650 4 6 0 1.136194 -0.023020 3.465123 5 6 0 2.301665 -0.020137 4.213615 6 6 0 3.547704 -0.001347 3.586701 7 6 0 3.606826 0.014505 2.200744 8 6 0 2.442418 0.011845 1.432748 9 1 0 2.516564 0.024521 0.354382 10 1 0 4.567408 0.029220 1.698924 11 1 0 4.457020 0.000834 4.174625 12 1 0 2.238582 -0.032635 5.295465 13 1 0 0.162262 -0.037512 3.938433 14 1 0 -1.046377 -0.002732 -0.297869 15 1 0 0.481306 0.906403 -0.389659 16 1 0 0.498571 -0.879881 -0.409271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419526 0.000000 3 C 2.392145 1.365335 0.000000 4 C 3.646649 2.339859 1.398085 0.000000 5 C 4.801249 3.619879 2.410741 1.385125 0.000000 6 C 5.044805 4.157078 2.794593 2.414670 1.394986 7 C 4.225197 3.690333 2.409167 2.775624 2.399228 8 C 2.831616 2.442347 1.394598 2.416192 2.784610 9 H 2.541487 2.732741 2.160884 3.403585 3.865469 10 H 4.873199 4.575908 3.386467 3.859459 3.385218 11 H 6.106706 5.239624 3.877420 3.395857 2.155809 12 H 5.749217 4.475871 3.389510 2.136703 1.083760 13 H 3.941885 2.524223 2.139342 1.082948 2.157098 14 H 1.087973 2.011211 3.263869 4.350188 5.618111 15 H 1.094386 2.084963 2.719591 4.018962 5.036101 16 H 1.094389 2.084992 2.719536 4.018918 5.036008 6 7 8 9 10 6 C 0.000000 7 C 1.387308 0.000000 8 C 2.421021 1.394873 0.000000 9 H 3.392905 2.144254 1.080987 0.000000 10 H 2.145795 1.083862 2.141666 2.452301 0.000000 11 H 1.082827 2.149238 3.402445 4.284879 2.478324 12 H 2.152824 3.384023 3.868346 4.949226 4.285133 13 H 3.403857 3.858405 3.388215 4.288590 4.942183 14 H 6.016267 5.281635 3.894475 3.622253 5.958421 15 H 5.102769 4.156266 2.822652 2.339570 4.672030 16 H 5.102629 4.156123 2.822543 2.339531 4.671872 11 12 13 14 15 11 H 0.000000 12 H 2.485733 0.000000 13 H 4.301418 2.480456 0.000000 14 H 7.091586 6.486696 4.405482 0.000000 15 H 6.120380 6.024155 4.441300 1.780102 0.000000 16 H 6.120219 6.024074 4.441309 1.780074 1.786475 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767487 0.325606 0.000044 2 8 0 1.756898 -0.671272 -0.000013 3 6 0 0.451217 -0.272101 -0.000022 4 6 0 -0.497067 -1.299427 -0.000025 5 6 0 -1.848433 -0.995483 0.000014 6 6 0 -2.277314 0.331938 0.000042 7 6 0 -1.332256 1.347561 -0.000005 8 6 0 0.032247 1.058074 -0.000042 9 1 0 0.747797 1.868333 -0.000152 10 1 0 -1.649696 2.383896 -0.000010 11 1 0 -3.334473 0.566310 0.000097 12 1 0 -2.574232 -1.800312 0.000012 13 1 0 -0.149957 -2.325239 -0.000058 14 1 0 3.714495 -0.209988 0.000179 15 1 0 2.707870 0.955038 -0.893233 16 1 0 2.707728 0.955139 0.893242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698630 1.5655820 1.2053717 ********************************************************************** 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 -- -19.15782 -10.23519 -10.22713 -10.17656 -10.17526 Alpha occ. eigenvalues -- -10.17362 -10.16960 -10.16746 -1.07186 -0.85723 Alpha occ. eigenvalues -- -0.76246 -0.75129 -0.70071 -0.61499 -0.59587 Alpha occ. eigenvalues -- -0.54283 -0.49074 -0.48513 -0.47531 -0.45116 Alpha occ. eigenvalues -- -0.42927 -0.41940 -0.38468 -0.37263 -0.36375 Alpha occ. eigenvalues -- -0.33408 -0.32785 -0.25925 -0.22839 Alpha virt. eigenvalues -- -0.01618 -0.00166 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03508 0.03911 0.04434 0.05015 0.06968 Alpha virt. eigenvalues -- 0.07254 0.07415 0.08772 0.09154 0.10937 Alpha virt. eigenvalues -- 0.11597 0.12678 0.13006 0.13364 0.14307 Alpha virt. eigenvalues -- 0.14814 0.15202 0.15214 0.15748 0.17604 Alpha virt. eigenvalues -- 0.17889 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20998 0.21386 0.22061 0.22603 0.23238 Alpha virt. eigenvalues -- 0.24135 0.24304 0.25435 0.25978 0.27016 Alpha virt. eigenvalues -- 0.27447 0.28331 0.31146 0.32107 0.33163 Alpha virt. eigenvalues -- 0.34876 0.35538 0.36876 0.38288 0.41801 Alpha virt. eigenvalues -- 0.43703 0.46933 0.48693 0.49816 0.51588 Alpha virt. eigenvalues -- 0.51780 0.52244 0.53092 0.53131 0.53550 Alpha virt. eigenvalues -- 0.55298 0.57323 0.57711 0.58687 0.59630 Alpha virt. eigenvalues -- 0.61071 0.61850 0.63275 0.63925 0.64657 Alpha virt. eigenvalues -- 0.64814 0.67528 0.68068 0.69503 0.70676 Alpha virt. eigenvalues -- 0.72463 0.72718 0.74284 0.76965 0.77021 Alpha virt. eigenvalues -- 0.78636 0.79053 0.80197 0.81761 0.82934 Alpha virt. eigenvalues -- 0.83881 0.84720 0.85098 0.86459 0.87186 Alpha virt. eigenvalues -- 0.89155 0.91118 0.97234 0.99901 1.00320 Alpha virt. eigenvalues -- 1.04713 1.05295 1.10188 1.12675 1.14797 Alpha virt. eigenvalues -- 1.15431 1.17305 1.19200 1.22467 1.23793 Alpha virt. eigenvalues -- 1.24381 1.28997 1.30401 1.30868 1.32412 Alpha virt. eigenvalues -- 1.34464 1.35145 1.36347 1.38628 1.40683 Alpha virt. eigenvalues -- 1.43387 1.48552 1.50992 1.51524 1.53574 Alpha virt. eigenvalues -- 1.56602 1.57283 1.58777 1.62831 1.64694 Alpha virt. eigenvalues -- 1.66543 1.67248 1.77839 1.79504 1.80306 Alpha virt. eigenvalues -- 1.83227 1.89533 1.91197 1.93074 1.99826 Alpha virt. eigenvalues -- 2.05318 2.05874 2.16012 2.16013 2.22815 Alpha virt. eigenvalues -- 2.24501 2.24726 2.30195 2.32100 2.34728 Alpha virt. eigenvalues -- 2.37674 2.39075 2.40983 2.50297 2.62385 Alpha virt. eigenvalues -- 2.63468 2.63756 2.64112 2.66202 2.67230 Alpha virt. eigenvalues -- 2.74427 2.75208 2.75729 2.77895 2.79870 Alpha virt. eigenvalues -- 2.84205 2.84565 2.85390 2.87600 2.89803 Alpha virt. eigenvalues -- 2.98080 2.98710 3.05465 3.05941 3.10749 Alpha virt. eigenvalues -- 3.12001 3.13202 3.17559 3.17952 3.22270 Alpha virt. eigenvalues -- 3.25377 3.26560 3.27832 3.29303 3.30667 Alpha virt. eigenvalues -- 3.32084 3.34798 3.35042 3.38271 3.39748 Alpha virt. eigenvalues -- 3.40186 3.44085 3.47450 3.48812 3.56050 Alpha virt. eigenvalues -- 3.57659 3.58911 3.59589 3.60127 3.60311 Alpha virt. eigenvalues -- 3.62732 3.66254 3.74069 3.74903 3.75853 Alpha virt. eigenvalues -- 3.76984 3.82502 3.85390 3.88509 3.91523 Alpha virt. eigenvalues -- 3.93730 3.94850 3.95800 3.97952 4.04453 Alpha virt. eigenvalues -- 4.12865 4.16635 4.25203 4.44625 4.54627 Alpha virt. eigenvalues -- 4.63027 4.81036 4.84227 5.03293 5.26957 Alpha virt. eigenvalues -- 5.49977 5.89784 6.98284 7.03679 7.07894 Alpha virt. eigenvalues -- 7.44366 7.51244 23.67074 23.98738 24.00418 Alpha virt. eigenvalues -- 24.00959 24.10880 24.11444 24.14348 50.04770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857957 0.193607 -0.095469 0.139834 0.013417 0.002517 2 O 0.193607 8.421490 0.483532 -0.622120 -0.007273 -0.024750 3 C -0.095469 0.483532 5.925652 0.010185 0.046430 -0.426653 4 C 0.139834 -0.622120 0.010185 7.262968 0.414385 0.195509 5 C 0.013417 -0.007273 0.046430 0.414385 5.160713 0.368281 6 C 0.002517 -0.024750 -0.426653 0.195509 0.368281 5.137557 7 C -0.044784 0.035838 -0.068500 -0.496058 0.156067 0.429388 8 C -0.162371 0.087661 0.049105 -1.109689 -0.377938 0.030467 9 H 0.002687 -0.008669 -0.128070 0.000429 -0.006466 0.031618 10 H 0.000573 -0.000340 0.007684 -0.018065 0.033194 -0.051629 11 H 0.000163 0.000255 -0.007359 0.026911 -0.082712 0.442141 12 H 0.000123 -0.000569 0.023900 -0.071219 0.432434 -0.070395 13 H -0.000049 0.005067 -0.052837 0.431009 -0.092065 0.023393 14 H 0.405729 -0.053113 0.025331 0.011680 0.000764 -0.000223 15 H 0.414729 -0.032752 -0.048507 -0.007403 -0.001333 0.001558 16 H 0.414722 -0.032743 -0.048486 -0.007399 -0.001335 0.001558 7 8 9 10 11 12 1 C -0.044784 -0.162371 0.002687 0.000573 0.000163 0.000123 2 O 0.035838 0.087661 -0.008669 -0.000340 0.000255 -0.000569 3 C -0.068500 0.049105 -0.128070 0.007684 -0.007359 0.023900 4 C -0.496058 -1.109689 0.000429 -0.018065 0.026911 -0.071219 5 C 0.156067 -0.377938 -0.006466 0.033194 -0.082712 0.432434 6 C 0.429388 0.030467 0.031618 -0.051629 0.442141 -0.070395 7 C 5.583382 0.369114 -0.030055 0.424361 -0.087423 0.025843 8 C 0.369114 6.483024 0.473812 -0.063196 0.045356 -0.006659 9 H -0.030055 0.473812 0.590051 -0.006601 -0.000429 0.000111 10 H 0.424361 -0.063196 -0.006601 0.598828 -0.005711 -0.000477 11 H -0.087423 0.045356 -0.000429 -0.005711 0.594833 -0.005485 12 H 0.025843 -0.006659 0.000111 -0.000477 -0.005485 0.596062 13 H -0.011259 0.042752 -0.000376 0.000105 -0.000388 -0.006566 14 H -0.002608 -0.017974 0.000250 -0.000002 0.000000 -0.000001 15 H 0.013981 0.033803 -0.001395 0.000041 0.000000 -0.000001 16 H 0.013967 0.033794 -0.001397 0.000041 0.000000 -0.000001 13 14 15 16 1 C -0.000049 0.405729 0.414729 0.414722 2 O 0.005067 -0.053113 -0.032752 -0.032743 3 C -0.052837 0.025331 -0.048507 -0.048486 4 C 0.431009 0.011680 -0.007403 -0.007399 5 C -0.092065 0.000764 -0.001333 -0.001335 6 C 0.023393 -0.000223 0.001558 0.001558 7 C -0.011259 -0.002608 0.013981 0.013967 8 C 0.042752 -0.017974 0.033803 0.033794 9 H -0.000376 0.000250 -0.001395 -0.001397 10 H 0.000105 -0.000002 0.000041 0.000041 11 H -0.000388 0.000000 0.000000 0.000000 12 H -0.006566 -0.000001 -0.000001 -0.000001 13 H 0.571553 -0.000080 0.000103 0.000103 14 H -0.000080 0.551100 -0.028143 -0.028144 15 H 0.000103 -0.028143 0.576151 -0.051430 16 H 0.000103 -0.028144 -0.051430 0.576149 Mulliken charges: 1 1 C -0.143385 2 O -0.445121 3 C 0.304061 4 C -0.160957 5 C -0.056562 6 C -0.090338 7 C -0.311252 8 C 0.088941 9 H 0.084502 10 H 0.081193 11 H 0.079850 12 H 0.082900 13 H 0.089536 14 H 0.135433 15 H 0.130599 16 H 0.130601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253247 2 O -0.445121 3 C 0.304061 4 C -0.071421 5 C 0.026338 6 C -0.010487 7 C -0.230060 8 C 0.173443 Electronic spatial extent (au): = 980.0996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8001 Y= 1.0683 Z= 0.0000 Tot= 1.3347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1241 YY= -44.9668 ZZ= -51.6591 XY= 2.9527 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7925 YY= 0.9499 ZZ= -5.7424 XY= 2.9527 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4545 YYY= -1.9384 ZZZ= -0.0001 XYY= -1.6551 XXY= 3.6212 XXZ= 0.0017 XZZ= 8.5874 YZZ= -0.6542 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6529 YYYY= -313.0968 ZZZZ= -67.4193 XXXY= 2.2559 XXXZ= 0.0021 YYYX= -1.4640 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -205.6782 XXZZ= -178.8216 YYZZ= -73.9282 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= 0.6307 N-N= 3.460454806481D+02 E-N=-1.499591738208D+03 KE= 3.454260357552D+02 B after Tr= -0.000214 0.008018 0.000060 Rot= 1.000000 -0.000284 -0.000007 0.000233 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.41952641 B2=1.36533467 B3=1.39808531 B4=1.38512469 B5=1.39498641 B6=1.38730798 B7=1.3945976 B8=1.08098676 B9=1.08386245 B10=1.08282706 B11=1.08375964 B12=1.08294759 B13=1.08797315 B14=1.09438606 B15=1.09438894 A1=118.39200039 A2=115.70955648 A3=120.03308398 A4=120.58113289 A5=119.15587517 A6=119.80801639 A7=121.06876557 A8=119.0083673 A9=120.40560934 A10=120.05035566 A11=121.37042985 A12=105.90039174 A13=111.41299309 A14=111.41519728 D1=-179.9976057 D2=179.99768011 D3=0.0007326 D4=0.00164608 D5=-0.00299282 D6=-179.99308436 D7=179.99929136 D8=-179.99847903 D9=-179.99766881 D10=-179.99932903 D11=179.99244384 D12=-61.25593945 D13=61.24295991 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\12-J an-2018\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Anisole\ \0,1\C,0.0000021161,0.0020917752,0.0000833514\O,0.0002473208,-0.013458 0882,1.4195245729\C,1.2014099656,-0.0090919255,2.068622401\C,1.1362237 731,-0.0250680348,3.4650958417\C,2.3016948927,-0.0221848662,4.21358709 18\C,3.5477339813,-0.003395217,3.5866735322\C,3.6068562179,0.012457573 3,2.2007165806\C,2.442447823,0.009796718,1.4327209005\H,2.5165933154,0 .0224736094,0.3543544857\H,4.5674381097,0.027172152,1.6988961787\H,4.4 570496248,-0.0012139059,4.174597625\H,2.2386116662,-0.034682425,5.2954 370208\H,0.1622920336,-0.0395598173,3.9384059168\H,-1.0463469478,-0.00 47800779,-0.2978964927\H,0.4813353494,0.9043547577,-0.3896866825\H,0.4 986009381,-0.8819290682,-0.4092985065\\Version=EM64L-G09RevD.01\State= 1-A\HF=-346.8770925\RMSD=6.286e-09\RMSF=8.442e-06\Dipole=0.0780764,0.0 06452,-0.5192428\Quadrupole=-0.0798086,-4.2682081,4.3480166,0.0247924, 1.3993901,-0.0813922\PG=C01 [X(C7H8O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 31 minutes 59.5 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 12 11:10:40 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" ------- Anisole ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000276573,0.0041395629,0.00011085 O,0,0.0002175474,-0.0114103006,1.4195520715 C,0,1.2013801922,-0.0070441379,2.0686498995 C,0,1.1361939997,-0.0230202472,3.4651233402 C,0,2.3016651194,-0.0201370785,4.2136145904 C,0,3.5477042079,-0.0013474294,3.5867010308 C,0,3.6068264445,0.0145053609,2.2007440792 C,0,2.4424180496,0.0118445056,1.4327483991 H,0,2.516563542,0.0245213971,0.3543819843 H,0,4.5674083363,0.0292199396,1.6989236773 H,0,4.4570198514,0.0008338818,4.1746251236 H,0,2.2385818928,-0.0326346374,5.2954645193 H,0,0.1622622602,-0.0375120297,3.9384334153 H,0,-1.0463767212,-0.0027322903,-0.2978689941 H,0,0.481305576,0.9064025453,-0.3896591839 H,0,0.4985711647,-0.8798812806,-0.4092710079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3981 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3946 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3851 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.395 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3873 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3949 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.9004 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.413 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.4152 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.3086 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.3058 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.4121 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.392 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.7096 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.4824 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.808 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0331 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 118.5965 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 121.3704 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.5811 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.3685 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.0504 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1559 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.4056 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.4385 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9608 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0308 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.0084 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.4611 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.0688 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.4701 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 179.9924 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -61.2559 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.243 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.9976 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0031 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9977 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) -0.0023 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.003 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) 179.9971 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9979 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0062 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0028 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9931 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) -179.9993 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0016 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.9985 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) -179.9977 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) 0.0022 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.0018 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 179.9985 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 179.9983 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -0.0014 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) -0.0005 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) 179.9955 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) 179.9993 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) -0.0047 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000028 0.004140 0.000111 2 8 0 0.000218 -0.011410 1.419552 3 6 0 1.201380 -0.007044 2.068650 4 6 0 1.136194 -0.023020 3.465123 5 6 0 2.301665 -0.020137 4.213615 6 6 0 3.547704 -0.001347 3.586701 7 6 0 3.606826 0.014505 2.200744 8 6 0 2.442418 0.011845 1.432748 9 1 0 2.516564 0.024521 0.354382 10 1 0 4.567408 0.029220 1.698924 11 1 0 4.457020 0.000834 4.174625 12 1 0 2.238582 -0.032635 5.295465 13 1 0 0.162262 -0.037512 3.938433 14 1 0 -1.046377 -0.002732 -0.297869 15 1 0 0.481306 0.906403 -0.389659 16 1 0 0.498571 -0.879881 -0.409271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419526 0.000000 3 C 2.392145 1.365335 0.000000 4 C 3.646649 2.339859 1.398085 0.000000 5 C 4.801249 3.619879 2.410741 1.385125 0.000000 6 C 5.044805 4.157078 2.794593 2.414670 1.394986 7 C 4.225197 3.690333 2.409167 2.775624 2.399228 8 C 2.831616 2.442347 1.394598 2.416192 2.784610 9 H 2.541487 2.732741 2.160884 3.403585 3.865469 10 H 4.873199 4.575908 3.386467 3.859459 3.385218 11 H 6.106706 5.239624 3.877420 3.395857 2.155809 12 H 5.749217 4.475871 3.389510 2.136703 1.083760 13 H 3.941885 2.524223 2.139342 1.082948 2.157098 14 H 1.087973 2.011211 3.263869 4.350188 5.618111 15 H 1.094386 2.084963 2.719591 4.018962 5.036101 16 H 1.094389 2.084992 2.719536 4.018918 5.036008 6 7 8 9 10 6 C 0.000000 7 C 1.387308 0.000000 8 C 2.421021 1.394873 0.000000 9 H 3.392905 2.144254 1.080987 0.000000 10 H 2.145795 1.083862 2.141666 2.452301 0.000000 11 H 1.082827 2.149238 3.402445 4.284879 2.478324 12 H 2.152824 3.384023 3.868346 4.949226 4.285133 13 H 3.403857 3.858405 3.388215 4.288590 4.942183 14 H 6.016267 5.281635 3.894475 3.622253 5.958421 15 H 5.102769 4.156266 2.822652 2.339570 4.672030 16 H 5.102629 4.156123 2.822543 2.339531 4.671872 11 12 13 14 15 11 H 0.000000 12 H 2.485733 0.000000 13 H 4.301418 2.480456 0.000000 14 H 7.091586 6.486696 4.405482 0.000000 15 H 6.120380 6.024155 4.441300 1.780102 0.000000 16 H 6.120219 6.024074 4.441309 1.780074 1.786475 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767487 0.325606 0.000044 2 8 0 1.756898 -0.671272 -0.000013 3 6 0 0.451217 -0.272101 -0.000022 4 6 0 -0.497067 -1.299427 -0.000025 5 6 0 -1.848433 -0.995483 0.000014 6 6 0 -2.277314 0.331938 0.000042 7 6 0 -1.332256 1.347561 -0.000005 8 6 0 0.032247 1.058074 -0.000042 9 1 0 0.747797 1.868333 -0.000152 10 1 0 -1.649696 2.383896 -0.000010 11 1 0 -3.334473 0.566310 0.000097 12 1 0 -2.574232 -1.800312 0.000012 13 1 0 -0.149957 -2.325239 -0.000058 14 1 0 3.714495 -0.209988 0.000179 15 1 0 2.707870 0.955038 -0.893233 16 1 0 2.707728 0.955139 0.893242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0698630 1.5655820 1.2053717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0454806481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200436/Gau-16162.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -346.877092467 A.U. after 1 cycles NFock= 1 Conv=0.54D-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 0.17390052D+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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.34D-14 1.96D-09 XBig12= 1.24D+02 7.02D+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. 48 vectors produced by pass 1 Test12= 1.34D-14 1.96D-09 XBig12= 3.16D+01 1.00D+00. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 2 Test12= 1.34D-14 1.96D-09 XBig12= 2.65D-01 7.80D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 3 Test12= 1.34D-14 1.96D-09 XBig12= 1.04D-03 4.98D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 4 Test12= 1.34D-14 1.96D-09 XBig12= 1.97D-06 1.59D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 5 Test12= 1.34D-14 1.96D-09 XBig12= 2.79D-09 6.36D-06. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 18 vectors produced by pass 6 Test12= 1.34D-14 1.96D-09 XBig12= 3.72D-12 2.75D-07. 6 vectors produced by pass 7 Test12= 1.34D-14 1.96D-09 XBig12= 1.28D-13 6.90D-08. 3 vectors produced by pass 8 Test12= 1.34D-14 1.96D-09 XBig12= 3.85D-16 2.70D-09. 1 vectors produced by pass 9 Test12= 1.34D-14 1.96D-09 XBig12= 9.64D-17 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 319 with 51 vectors. Isotropic polarizability for W= 0.000000 86.41 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 -- -19.15782 -10.23519 -10.22713 -10.17656 -10.17526 Alpha occ. eigenvalues -- -10.17362 -10.16960 -10.16746 -1.07186 -0.85723 Alpha occ. eigenvalues -- -0.76246 -0.75129 -0.70071 -0.61499 -0.59587 Alpha occ. eigenvalues -- -0.54283 -0.49074 -0.48513 -0.47531 -0.45116 Alpha occ. eigenvalues -- -0.42927 -0.41940 -0.38468 -0.37263 -0.36375 Alpha occ. eigenvalues -- -0.33408 -0.32785 -0.25925 -0.22839 Alpha virt. eigenvalues -- -0.01618 -0.00166 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03508 0.03911 0.04434 0.05015 0.06968 Alpha virt. eigenvalues -- 0.07254 0.07415 0.08772 0.09154 0.10937 Alpha virt. eigenvalues -- 0.11597 0.12678 0.13006 0.13364 0.14307 Alpha virt. eigenvalues -- 0.14814 0.15202 0.15214 0.15748 0.17604 Alpha virt. eigenvalues -- 0.17889 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20998 0.21386 0.22061 0.22603 0.23238 Alpha virt. eigenvalues -- 0.24135 0.24304 0.25435 0.25978 0.27016 Alpha virt. eigenvalues -- 0.27447 0.28331 0.31146 0.32107 0.33163 Alpha virt. eigenvalues -- 0.34876 0.35538 0.36876 0.38288 0.41801 Alpha virt. eigenvalues -- 0.43703 0.46933 0.48693 0.49816 0.51588 Alpha virt. eigenvalues -- 0.51780 0.52244 0.53092 0.53131 0.53550 Alpha virt. eigenvalues -- 0.55298 0.57323 0.57711 0.58687 0.59630 Alpha virt. eigenvalues -- 0.61071 0.61850 0.63275 0.63925 0.64657 Alpha virt. eigenvalues -- 0.64814 0.67528 0.68068 0.69503 0.70676 Alpha virt. eigenvalues -- 0.72463 0.72718 0.74284 0.76965 0.77021 Alpha virt. eigenvalues -- 0.78636 0.79053 0.80197 0.81761 0.82934 Alpha virt. eigenvalues -- 0.83881 0.84720 0.85098 0.86459 0.87186 Alpha virt. eigenvalues -- 0.89155 0.91118 0.97234 0.99901 1.00320 Alpha virt. eigenvalues -- 1.04713 1.05295 1.10188 1.12675 1.14797 Alpha virt. eigenvalues -- 1.15431 1.17305 1.19200 1.22467 1.23793 Alpha virt. eigenvalues -- 1.24381 1.28997 1.30401 1.30868 1.32412 Alpha virt. eigenvalues -- 1.34464 1.35145 1.36347 1.38628 1.40683 Alpha virt. eigenvalues -- 1.43387 1.48552 1.50992 1.51524 1.53574 Alpha virt. eigenvalues -- 1.56602 1.57283 1.58777 1.62831 1.64694 Alpha virt. eigenvalues -- 1.66543 1.67248 1.77839 1.79504 1.80306 Alpha virt. eigenvalues -- 1.83227 1.89533 1.91197 1.93074 1.99826 Alpha virt. eigenvalues -- 2.05318 2.05874 2.16012 2.16013 2.22815 Alpha virt. eigenvalues -- 2.24501 2.24726 2.30195 2.32100 2.34728 Alpha virt. eigenvalues -- 2.37674 2.39075 2.40983 2.50297 2.62385 Alpha virt. eigenvalues -- 2.63468 2.63756 2.64112 2.66202 2.67230 Alpha virt. eigenvalues -- 2.74427 2.75208 2.75729 2.77895 2.79870 Alpha virt. eigenvalues -- 2.84205 2.84565 2.85390 2.87600 2.89803 Alpha virt. eigenvalues -- 2.98080 2.98710 3.05465 3.05941 3.10749 Alpha virt. eigenvalues -- 3.12001 3.13202 3.17559 3.17952 3.22270 Alpha virt. eigenvalues -- 3.25377 3.26560 3.27832 3.29303 3.30667 Alpha virt. eigenvalues -- 3.32084 3.34798 3.35042 3.38271 3.39748 Alpha virt. eigenvalues -- 3.40186 3.44085 3.47450 3.48812 3.56050 Alpha virt. eigenvalues -- 3.57659 3.58911 3.59589 3.60127 3.60311 Alpha virt. eigenvalues -- 3.62732 3.66254 3.74069 3.74903 3.75853 Alpha virt. eigenvalues -- 3.76984 3.82502 3.85390 3.88509 3.91523 Alpha virt. eigenvalues -- 3.93730 3.94850 3.95800 3.97952 4.04453 Alpha virt. eigenvalues -- 4.12865 4.16635 4.25203 4.44625 4.54627 Alpha virt. eigenvalues -- 4.63027 4.81036 4.84227 5.03293 5.26957 Alpha virt. eigenvalues -- 5.49977 5.89784 6.98284 7.03679 7.07894 Alpha virt. eigenvalues -- 7.44366 7.51244 23.67074 23.98738 24.00418 Alpha virt. eigenvalues -- 24.00959 24.10880 24.11444 24.14348 50.04770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857957 0.193607 -0.095469 0.139834 0.013417 0.002517 2 O 0.193607 8.421490 0.483532 -0.622119 -0.007273 -0.024750 3 C -0.095469 0.483532 5.925651 0.010185 0.046430 -0.426653 4 C 0.139834 -0.622119 0.010185 7.262966 0.414385 0.195509 5 C 0.013417 -0.007273 0.046430 0.414385 5.160714 0.368281 6 C 0.002517 -0.024750 -0.426653 0.195509 0.368281 5.137558 7 C -0.044784 0.035838 -0.068500 -0.496058 0.156067 0.429387 8 C -0.162371 0.087661 0.049105 -1.109689 -0.377938 0.030467 9 H 0.002687 -0.008669 -0.128070 0.000429 -0.006466 0.031618 10 H 0.000573 -0.000340 0.007684 -0.018065 0.033194 -0.051629 11 H 0.000163 0.000255 -0.007359 0.026910 -0.082712 0.442141 12 H 0.000123 -0.000569 0.023900 -0.071219 0.432434 -0.070395 13 H -0.000049 0.005067 -0.052837 0.431009 -0.092065 0.023393 14 H 0.405729 -0.053113 0.025331 0.011680 0.000764 -0.000223 15 H 0.414729 -0.032752 -0.048507 -0.007403 -0.001333 0.001558 16 H 0.414722 -0.032743 -0.048486 -0.007399 -0.001335 0.001558 7 8 9 10 11 12 1 C -0.044784 -0.162371 0.002687 0.000573 0.000163 0.000123 2 O 0.035838 0.087661 -0.008669 -0.000340 0.000255 -0.000569 3 C -0.068500 0.049105 -0.128070 0.007684 -0.007359 0.023900 4 C -0.496058 -1.109689 0.000429 -0.018065 0.026910 -0.071219 5 C 0.156067 -0.377938 -0.006466 0.033194 -0.082712 0.432434 6 C 0.429387 0.030467 0.031618 -0.051629 0.442141 -0.070395 7 C 5.583383 0.369114 -0.030055 0.424361 -0.087423 0.025843 8 C 0.369114 6.483023 0.473812 -0.063196 0.045355 -0.006659 9 H -0.030055 0.473812 0.590051 -0.006601 -0.000429 0.000111 10 H 0.424361 -0.063196 -0.006601 0.598828 -0.005711 -0.000477 11 H -0.087423 0.045355 -0.000429 -0.005711 0.594833 -0.005485 12 H 0.025843 -0.006659 0.000111 -0.000477 -0.005485 0.596062 13 H -0.011259 0.042752 -0.000376 0.000105 -0.000388 -0.006566 14 H -0.002608 -0.017974 0.000250 -0.000002 0.000000 -0.000001 15 H 0.013981 0.033803 -0.001395 0.000041 0.000000 -0.000001 16 H 0.013967 0.033794 -0.001397 0.000041 0.000000 -0.000001 13 14 15 16 1 C -0.000049 0.405729 0.414729 0.414722 2 O 0.005067 -0.053113 -0.032752 -0.032743 3 C -0.052837 0.025331 -0.048507 -0.048486 4 C 0.431009 0.011680 -0.007403 -0.007399 5 C -0.092065 0.000764 -0.001333 -0.001335 6 C 0.023393 -0.000223 0.001558 0.001558 7 C -0.011259 -0.002608 0.013981 0.013967 8 C 0.042752 -0.017974 0.033803 0.033794 9 H -0.000376 0.000250 -0.001395 -0.001397 10 H 0.000105 -0.000002 0.000041 0.000041 11 H -0.000388 0.000000 0.000000 0.000000 12 H -0.006566 -0.000001 -0.000001 -0.000001 13 H 0.571553 -0.000080 0.000103 0.000103 14 H -0.000080 0.551100 -0.028143 -0.028144 15 H 0.000103 -0.028143 0.576152 -0.051430 16 H 0.000103 -0.028144 -0.051430 0.576149 Mulliken charges: 1 1 C -0.143385 2 O -0.445121 3 C 0.304062 4 C -0.160956 5 C -0.056563 6 C -0.090339 7 C -0.311253 8 C 0.088941 9 H 0.084502 10 H 0.081193 11 H 0.079850 12 H 0.082900 13 H 0.089536 14 H 0.135433 15 H 0.130599 16 H 0.130601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253247 2 O -0.445121 3 C 0.304062 4 C -0.071420 5 C 0.026337 6 C -0.010488 7 C -0.230060 8 C 0.173443 APT charges: 1 1 C 0.507716 2 O -0.870936 3 C 0.594953 4 C -0.153292 5 C 0.057791 6 C -0.144566 7 C 0.057407 8 C -0.176277 9 H 0.050558 10 H 0.028194 11 H 0.033772 12 H 0.030183 13 H 0.053712 14 H 0.000061 15 H -0.034640 16 H -0.034636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.438501 2 O -0.870936 3 C 0.594953 4 C -0.099580 5 C 0.087974 6 C -0.110794 7 C 0.085601 8 C -0.125719 Electronic spatial extent (au): = 980.0997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8001 Y= 1.0683 Z= 0.0000 Tot= 1.3347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1242 YY= -44.9668 ZZ= -51.6591 XY= 2.9527 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7925 YY= 0.9499 ZZ= -5.7424 XY= 2.9527 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4545 YYY= -1.9384 ZZZ= -0.0001 XYY= -1.6551 XXY= 3.6212 XXZ= 0.0018 XZZ= 8.5874 YZZ= -0.6542 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6530 YYYY= -313.0968 ZZZZ= -67.4193 XXXY= 2.2559 XXXZ= 0.0021 YYYX= -1.4640 YYYZ= -0.0003 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -205.6782 XXZZ= -178.8216 YYZZ= -73.9282 XXYZ= -0.0004 YYXZ= -0.0001 ZZXY= 0.6307 N-N= 3.460454806481D+02 E-N=-1.499591736648D+03 KE= 3.454260369160D+02 Exact polarizability: 113.300 1.014 90.807 0.000 0.000 55.122 Approx polarizability: 165.815 -1.545 151.298 -0.001 0.000 83.777 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=0 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 --- 0.0001 0.0007 0.0009 1.5367 11.4366 18.9215 Low frequencies --- 90.8383 206.1467 258.5691 Diagonal vibrational polarizability: 9.8420201 1.7284629 20.0829922 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 -- 90.8290 206.1416 258.5631 Red. masses -- 3.1566 1.7009 3.0448 Frc consts -- 0.0153 0.0426 0.1199 IR Inten -- 4.2798 0.1032 2.4459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.00 -0.21 0.22 0.00 2 8 0.00 0.00 -0.21 0.00 0.00 0.12 0.04 -0.05 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.06 0.01 -0.15 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.12 -0.05 -0.09 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.02 -0.03 0.04 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.12 0.07 0.08 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.14 0.01 0.00 8 6 0.00 0.00 -0.16 0.00 0.00 -0.09 0.09 -0.12 0.00 9 1 0.00 0.00 -0.27 0.00 0.00 -0.15 0.14 -0.17 0.00 10 1 0.00 0.00 -0.07 0.00 0.00 0.07 0.23 0.03 0.00 11 1 0.00 0.00 0.21 0.00 0.00 0.25 0.08 0.15 0.00 12 1 0.00 0.00 0.24 0.00 0.00 -0.02 -0.11 0.11 0.00 13 1 0.00 0.00 0.02 0.00 0.00 -0.18 -0.15 -0.12 0.00 14 1 0.00 0.00 0.38 0.00 0.00 0.50 -0.07 0.48 0.00 15 1 0.23 0.20 0.39 0.25 -0.38 -0.29 -0.39 0.20 0.00 16 1 -0.23 -0.20 0.39 -0.25 0.38 -0.29 -0.39 0.20 0.00 4 5 6 A A A Frequencies -- 268.9608 425.0491 447.9531 Red. masses -- 1.6992 2.9753 4.6929 Frc consts -- 0.0724 0.3167 0.5548 IR Inten -- 0.4261 0.0002 0.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.30 0.11 0.00 2 8 0.00 0.00 0.14 0.00 0.00 0.00 0.18 0.12 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 -0.15 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.21 -0.14 -0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.21 -0.17 0.08 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.00 -0.18 0.08 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.20 -0.05 -0.05 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 -0.22 -0.08 -0.19 0.00 9 1 0.00 0.00 -0.12 0.00 0.00 -0.45 -0.06 -0.21 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.46 0.12 0.01 0.00 11 1 0.00 0.00 0.23 0.00 0.00 0.03 -0.16 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.46 -0.19 0.10 0.00 13 1 0.00 0.00 -0.15 0.00 0.00 0.43 -0.36 -0.14 0.00 14 1 0.00 0.00 -0.56 0.00 0.00 -0.06 0.23 -0.02 0.00 15 1 -0.37 0.28 0.23 -0.03 0.04 0.03 0.39 0.11 0.00 16 1 0.37 -0.28 0.24 0.03 -0.04 0.03 0.39 0.11 0.00 7 8 9 A A A Frequencies -- 517.4851 562.2419 631.4448 Red. masses -- 2.7263 5.0017 6.4270 Frc consts -- 0.4301 0.9316 1.5098 IR Inten -- 10.8310 6.8618 0.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.00 0.00 -0.03 -0.04 0.00 2 8 0.00 0.00 -0.08 -0.20 0.29 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.28 -0.20 -0.04 0.00 -0.02 -0.13 0.00 4 6 0.00 0.00 0.01 -0.05 -0.23 0.00 0.20 -0.23 0.00 5 6 0.00 0.00 -0.12 -0.01 -0.11 0.00 0.31 0.18 0.00 6 6 0.00 0.00 0.19 0.23 -0.01 0.00 0.02 0.13 0.00 7 6 0.00 0.00 -0.13 0.13 0.07 0.00 -0.21 0.29 0.00 8 6 0.00 0.00 0.02 0.04 -0.02 0.00 -0.28 -0.14 0.00 9 1 0.00 0.00 -0.37 0.26 -0.21 0.00 -0.15 -0.25 0.00 10 1 0.00 0.00 -0.51 0.07 0.05 0.00 -0.07 0.34 0.00 11 1 0.00 0.00 0.20 0.24 0.03 0.00 -0.08 -0.30 0.00 12 1 0.00 0.00 -0.50 -0.19 0.05 0.00 0.21 0.28 0.00 13 1 0.00 0.00 -0.39 0.04 -0.20 0.00 0.04 -0.28 0.00 14 1 0.00 0.00 0.03 -0.17 -0.40 0.00 -0.01 -0.02 0.00 15 1 0.05 0.02 0.00 0.34 0.02 -0.01 -0.04 -0.04 0.00 16 1 -0.05 -0.02 0.00 0.34 0.02 0.01 -0.04 -0.04 0.00 10 11 12 A A A Frequencies -- 700.3963 763.0819 798.7315 Red. masses -- 2.0134 1.7185 5.1962 Frc consts -- 0.5819 0.5896 1.9532 IR Inten -- 29.1854 59.2051 15.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.07 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.03 -0.16 0.19 0.00 3 6 0.00 0.00 0.12 0.00 0.00 -0.19 0.07 -0.02 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.07 0.12 0.15 0.00 5 6 0.00 0.00 0.16 0.00 0.00 0.00 0.16 0.20 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 0.12 -0.18 0.05 0.00 7 6 0.00 0.00 0.16 0.00 0.00 0.02 0.09 -0.27 0.00 8 6 0.00 0.00 -0.08 0.00 0.00 0.09 0.04 -0.23 0.00 9 1 0.00 0.00 -0.55 0.00 0.00 -0.17 -0.03 -0.18 0.00 10 1 0.00 0.00 -0.08 0.00 0.00 -0.55 0.42 -0.17 0.00 11 1 0.00 0.00 -0.57 0.00 0.00 -0.63 -0.17 0.07 0.00 12 1 0.00 0.00 -0.06 0.00 0.00 -0.45 0.39 0.00 0.00 13 1 0.00 0.00 -0.52 0.00 0.00 -0.01 -0.01 0.11 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.28 -0.34 0.00 15 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.07 -0.06 -0.01 16 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.07 -0.06 0.01 13 14 15 A A A Frequencies -- 822.9528 891.0999 963.6546 Red. masses -- 1.2474 1.4969 1.3445 Frc consts -- 0.4977 0.7003 0.7356 IR Inten -- 0.2599 6.7580 0.1162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.01 4 6 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.08 5 6 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.08 6 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.04 7 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.12 8 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.06 9 1 0.00 0.00 0.64 0.00 0.00 0.53 0.00 0.00 -0.35 10 1 0.00 0.00 0.31 0.00 0.00 -0.20 0.00 0.00 0.69 11 1 0.00 0.00 -0.13 0.00 0.00 -0.54 0.00 0.00 -0.23 12 1 0.00 0.00 -0.45 0.00 0.00 0.11 0.00 0.00 -0.41 13 1 0.00 0.00 -0.51 0.00 0.00 0.58 0.00 0.00 0.39 14 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 982.6224 1013.2657 1041.5669 Red. masses -- 1.2722 5.9591 2.6331 Frc consts -- 0.7237 3.6048 1.6830 IR Inten -- 0.1816 2.2005 3.4591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.06 0.00 0.08 0.07 0.00 2 8 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.06 -0.07 0.00 3 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 -0.05 -0.09 0.39 0.00 -0.07 -0.05 0.00 5 6 0.00 0.00 0.10 -0.02 -0.03 0.00 0.10 0.20 0.00 6 6 0.00 0.00 -0.09 0.34 -0.09 0.00 0.12 -0.05 0.00 7 6 0.00 0.00 0.06 0.00 0.05 0.00 0.00 -0.20 0.00 8 6 0.00 0.00 -0.01 -0.25 -0.29 0.00 -0.02 0.09 0.00 9 1 0.00 0.00 0.13 -0.13 -0.42 0.00 -0.25 0.30 0.00 10 1 0.00 0.00 -0.38 0.02 0.04 0.00 -0.35 -0.31 0.00 11 1 0.00 0.00 0.51 0.35 -0.12 0.00 0.12 -0.13 0.00 12 1 0.00 0.00 -0.65 0.03 -0.04 0.00 -0.12 0.42 0.00 13 1 0.00 0.00 0.36 0.05 0.45 0.00 -0.47 -0.18 0.00 14 1 0.00 0.00 0.00 0.04 0.03 0.00 0.07 0.06 0.00 15 1 0.00 0.00 0.00 0.06 0.05 0.00 0.03 0.05 0.00 16 1 0.00 0.00 0.00 0.06 0.05 0.00 0.03 0.05 0.00 19 20 21 A A A Frequencies -- 1064.4769 1102.8086 1170.1797 Red. masses -- 4.0160 1.5452 1.2734 Frc consts -- 2.6811 1.1072 1.0274 IR Inten -- 54.3861 10.1999 0.8896 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.22 0.00 -0.03 0.00 0.00 0.00 0.00 -0.14 2 8 -0.20 -0.20 0.00 0.01 0.03 0.00 0.00 0.00 0.06 3 6 -0.17 0.01 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 4 6 0.03 0.01 0.00 -0.08 0.06 0.00 0.00 0.00 0.00 5 6 0.09 -0.02 0.00 0.05 0.02 0.00 0.00 0.00 0.00 6 6 -0.15 0.02 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 7 6 0.04 0.02 0.00 -0.04 0.09 0.00 0.00 0.00 0.00 8 6 0.08 0.00 0.00 0.11 0.01 0.00 0.00 0.00 0.00 9 1 0.33 -0.23 0.00 0.40 -0.23 0.00 0.00 0.00 0.02 10 1 0.28 0.10 0.00 -0.23 0.04 0.00 0.00 0.00 0.00 11 1 -0.19 -0.10 0.00 -0.12 -0.54 0.00 0.00 0.00 0.00 12 1 0.35 -0.26 0.00 0.23 -0.13 0.00 0.00 0.00 0.00 13 1 0.36 0.13 0.00 -0.54 -0.08 0.00 0.00 0.00 0.01 14 1 0.13 0.10 0.00 -0.08 -0.09 0.00 0.00 0.00 0.28 15 1 0.16 0.15 -0.02 0.06 0.00 -0.01 0.42 0.49 0.18 16 1 0.16 0.15 0.02 0.06 0.00 0.01 -0.42 -0.49 0.18 22 23 24 A A A Frequencies -- 1180.2508 1196.4523 1204.3116 Red. masses -- 1.1323 1.1567 1.4337 Frc consts -- 0.9293 0.9755 1.2252 IR Inten -- 3.4577 19.0163 9.7308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.12 0.00 2 8 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.07 0.00 3 6 0.01 0.01 0.00 0.03 0.00 0.00 -0.08 0.05 0.00 4 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 5 6 0.04 -0.05 0.00 0.01 -0.04 0.00 0.03 0.01 0.00 6 6 0.02 0.06 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 7 6 -0.03 -0.01 0.00 0.06 0.03 0.00 0.01 -0.02 0.00 8 6 -0.01 -0.01 0.00 -0.05 0.03 0.00 0.00 -0.02 0.00 9 1 0.02 -0.03 0.00 -0.42 0.35 0.00 0.16 -0.17 0.00 10 1 -0.31 -0.09 0.00 0.59 0.20 0.00 0.10 0.00 0.00 11 1 0.15 0.63 0.00 -0.03 -0.18 0.00 -0.03 -0.10 0.00 12 1 0.43 -0.40 0.00 0.20 -0.21 0.00 0.06 -0.02 0.00 13 1 -0.33 -0.11 0.00 -0.40 -0.13 0.00 -0.03 0.00 0.00 14 1 0.02 0.02 0.00 0.01 0.00 0.00 0.47 0.56 0.00 15 1 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.41 -0.03 0.09 16 1 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.41 -0.03 -0.09 25 26 27 A A A Frequencies -- 1271.2895 1333.0853 1360.5495 Red. masses -- 4.1672 3.5327 1.6078 Frc consts -- 3.9681 3.6989 1.7535 IR Inten -- 219.3358 28.7678 8.5728 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.00 -0.07 0.02 0.00 0.00 -0.01 0.00 2 8 -0.25 0.01 0.00 0.07 -0.05 0.00 0.03 0.02 0.00 3 6 0.35 0.02 0.00 -0.02 0.31 0.00 -0.03 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.13 -0.06 0.00 -0.14 -0.02 0.00 5 6 -0.04 -0.10 0.00 0.14 -0.12 0.00 0.04 0.00 0.00 6 6 0.02 0.06 0.00 0.04 0.13 0.00 0.03 0.12 0.00 7 6 -0.13 0.06 0.00 -0.16 -0.10 0.00 -0.03 -0.01 0.00 8 6 0.11 -0.11 0.00 0.05 -0.09 0.00 0.10 -0.06 0.00 9 1 -0.15 0.13 0.00 0.22 -0.25 0.00 -0.40 0.38 0.00 10 1 -0.30 0.02 0.00 0.55 0.11 0.00 -0.25 -0.07 0.00 11 1 -0.02 -0.12 0.00 -0.01 -0.08 0.00 -0.07 -0.37 0.00 12 1 -0.48 0.29 0.00 -0.29 0.26 0.00 0.30 -0.23 0.00 13 1 -0.12 -0.07 0.00 -0.26 -0.11 0.00 0.50 0.19 0.00 14 1 0.12 0.05 0.00 -0.13 -0.10 0.00 -0.02 -0.03 0.00 15 1 -0.34 -0.01 0.02 0.20 0.00 -0.04 -0.01 0.01 0.02 16 1 -0.34 -0.01 -0.02 0.20 0.00 0.04 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1474.3477 1490.4809 1493.7109 Red. masses -- 1.1832 1.9965 1.0461 Frc consts -- 1.5153 2.6133 1.3752 IR Inten -- 7.2992 4.8288 8.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.01 0.04 0.00 0.00 0.00 -0.06 2 8 0.04 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 0.04 0.13 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.00 0.08 -0.06 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 -0.12 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.02 0.12 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.00 0.13 -0.04 0.00 0.00 0.00 0.00 8 6 -0.02 0.03 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 9 1 0.12 -0.09 0.00 0.08 -0.20 0.00 0.00 0.00 -0.02 10 1 0.13 0.03 0.00 -0.34 -0.20 0.00 0.00 0.00 0.00 11 1 0.03 0.05 0.00 -0.13 -0.57 0.00 0.00 0.00 0.00 12 1 0.06 -0.02 0.00 0.18 -0.28 0.00 0.00 0.00 0.00 13 1 0.11 0.04 0.00 -0.14 -0.15 0.00 0.00 0.00 0.00 14 1 -0.26 -0.51 0.00 0.01 0.07 0.00 0.00 0.00 0.72 15 1 -0.45 -0.25 -0.17 0.04 -0.25 -0.20 -0.47 0.09 0.07 16 1 -0.45 -0.25 0.17 0.04 -0.25 0.20 0.47 -0.09 0.07 31 32 33 A A A Frequencies -- 1506.4928 1531.9760 1623.7863 Red. masses -- 1.1134 2.1736 5.6888 Frc consts -- 1.4887 3.0056 8.8375 IR Inten -- 27.0576 85.1972 22.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.02 0.02 0.00 0.00 0.01 0.00 2 8 0.02 -0.02 0.00 0.05 0.00 0.00 0.02 -0.03 0.00 3 6 -0.01 0.04 0.00 -0.16 0.01 0.00 -0.01 0.32 0.00 4 6 0.03 -0.01 0.00 0.08 0.09 0.00 -0.01 -0.16 0.00 5 6 -0.03 0.00 0.00 0.09 -0.13 0.00 -0.12 0.24 0.00 6 6 0.00 0.03 0.00 -0.10 0.03 0.00 -0.03 -0.33 0.00 7 6 0.04 -0.01 0.00 0.11 0.07 0.00 0.03 0.17 0.00 8 6 -0.03 -0.01 0.00 0.05 -0.10 0.00 0.13 -0.25 0.00 9 1 0.03 -0.06 0.00 -0.36 0.26 0.00 -0.39 0.19 0.00 10 1 -0.09 -0.05 0.00 -0.42 -0.09 0.00 -0.17 0.13 0.00 11 1 -0.04 -0.14 0.00 -0.11 0.03 0.00 0.13 0.40 0.00 12 1 0.02 -0.05 0.00 -0.38 0.29 0.00 0.32 -0.13 0.00 13 1 -0.07 -0.05 0.00 -0.39 -0.06 0.00 0.12 -0.13 0.00 14 1 -0.18 -0.37 0.00 -0.06 -0.13 0.00 -0.06 -0.08 0.00 15 1 -0.19 0.48 0.36 -0.13 -0.13 -0.09 -0.02 -0.01 -0.02 16 1 -0.19 0.48 -0.36 -0.13 -0.13 0.09 -0.02 -0.01 0.02 34 35 36 A A A Frequencies -- 1640.9209 3005.2654 3061.5839 Red. masses -- 5.4695 1.0345 1.1062 Frc consts -- 8.6770 5.5047 6.1090 IR Inten -- 70.7376 51.2726 35.9022 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.01 0.05 0.00 0.00 0.00 0.09 2 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.21 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.24 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.30 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.25 0.00 0.02 0.02 0.00 0.00 0.00 0.00 10 1 0.38 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.11 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.39 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.05 0.00 -0.26 0.15 0.00 0.00 0.00 0.02 15 1 -0.08 -0.05 -0.04 0.04 -0.37 0.56 -0.06 0.41 -0.57 16 1 -0.08 -0.05 0.04 0.04 -0.37 -0.56 0.06 -0.41 -0.57 37 38 39 A A A Frequencies -- 3129.8745 3162.4890 3169.7134 Red. masses -- 1.0991 1.0855 1.0890 Frc consts -- 6.3439 6.3966 6.4466 IR Inten -- 20.4378 1.7467 10.5326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.04 -0.05 0.00 6 6 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 1 0.02 0.02 0.00 -0.10 -0.11 0.00 -0.09 -0.11 0.00 10 1 0.00 -0.01 0.00 -0.19 0.63 0.00 -0.18 0.60 0.00 11 1 0.00 0.00 0.00 0.49 -0.11 0.00 -0.04 0.00 0.00 12 1 0.00 0.00 0.00 -0.34 -0.37 0.00 0.47 0.52 0.00 13 1 0.00 0.00 0.00 -0.06 0.18 0.00 0.09 -0.28 0.00 14 1 0.83 -0.48 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.00 -0.10 0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.10 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3184.8862 3191.8973 3201.8760 Red. masses -- 1.0920 1.0957 1.0922 Frc consts -- 6.5260 6.5771 6.5974 IR Inten -- 18.5081 9.7886 5.0736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.05 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.03 0.03 0.00 0.00 0.01 0.00 6 6 -0.06 0.01 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 7 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 8 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.06 0.00 9 1 0.11 0.13 0.00 -0.11 -0.13 0.00 0.63 0.71 0.00 10 1 0.08 -0.26 0.00 -0.04 0.15 0.00 -0.08 0.26 0.00 11 1 0.68 -0.15 0.00 -0.48 0.11 0.00 -0.14 0.03 0.00 12 1 0.03 0.04 0.00 -0.33 -0.36 0.00 -0.05 -0.05 0.00 13 1 0.20 -0.61 0.00 0.22 -0.65 0.00 0.01 -0.02 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 -- 355.974354 1152.760592 1497.248735 X 0.999753 0.022210 0.000000 Y -0.022210 0.999753 -0.000001 Z 0.000000 0.000001 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24331 0.07514 0.05785 Rotational constants (GHZ): 5.06986 1.56558 1.20537 Zero-point vibrational energy 347746.9 (Joules/Mol) 83.11351 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.68 296.59 372.01 386.97 611.55 (Kelvin) 644.50 744.54 808.94 908.51 1007.71 1097.90 1149.20 1184.04 1282.09 1386.48 1413.77 1457.86 1498.58 1531.54 1586.69 1683.63 1698.12 1721.43 1732.73 1829.10 1918.01 1957.52 2121.25 2144.47 2149.11 2167.50 2204.17 2336.26 2360.92 4323.90 4404.93 4503.19 4550.11 4560.50 4582.34 4592.42 4606.78 Zero-point correction= 0.132450 (Hartree/Particle) Thermal correction to Energy= 0.139351 Thermal correction to Enthalpy= 0.140296 Thermal correction to Gibbs Free Energy= 0.101342 Sum of electronic and zero-point Energies= -346.744643 Sum of electronic and thermal Energies= -346.737741 Sum of electronic and thermal Enthalpies= -346.736797 Sum of electronic and thermal Free Energies= -346.775750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.444 26.460 81.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.910 Vibrational 85.667 20.499 14.125 Vibration 1 0.602 1.956 3.642 Vibration 2 0.641 1.831 2.078 Vibration 3 0.667 1.748 1.671 Vibration 4 0.673 1.730 1.603 Vibration 5 0.787 1.416 0.875 Vibration 6 0.807 1.365 0.802 Vibration 7 0.872 1.211 0.616 Vibration 8 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.243105D-46 -46.614206 -107.333175 Total V=0 0.203398D+15 14.308347 32.946187 Vib (Bot) 0.196239D-59 -59.707216 -137.480944 Vib (Bot) 1 0.226332D+01 0.354747 0.816834 Vib (Bot) 2 0.964972D+00 -0.015485 -0.035656 Vib (Bot) 3 0.751726D+00 -0.123940 -0.285383 Vib (Bot) 4 0.718929D+00 -0.143314 -0.329993 Vib (Bot) 5 0.411505D+00 -0.385625 -0.887935 Vib (Bot) 6 0.383459D+00 -0.416281 -0.958521 Vib (Bot) 7 0.312639D+00 -0.504957 -1.162708 Vib (Bot) 8 0.275830D+00 -0.559359 -1.287972 Vib (V=0) 0.164186D+02 1.215337 2.798417 Vib (V=0) 1 0.281789D+01 0.449925 1.035990 Vib (V=0) 2 0.158682D+01 0.200527 0.461730 Vib (V=0) 3 0.140282D+01 0.147003 0.338488 Vib (V=0) 4 0.137570D+01 0.138525 0.318966 Vib (V=0) 5 0.114756D+01 0.059776 0.137639 Vib (V=0) 6 0.113011D+01 0.053122 0.122317 Vib (V=0) 7 0.108970D+01 0.037306 0.085900 Vib (V=0) 8 0.107104D+01 0.029804 0.068626 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603120 Rotational 0.280590D+06 5.448072 12.544650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007719 -0.000000971 0.000005806 2 8 -0.000000719 -0.000002076 0.000006858 3 6 -0.000009442 0.000001023 0.000015513 4 6 -0.000001036 -0.000001099 -0.000011375 5 6 0.000025039 0.000001155 -0.000001626 6 6 -0.000002774 -0.000000629 0.000007472 7 6 -0.000007134 -0.000000590 -0.000024259 8 6 0.000013414 0.000003329 -0.000000446 9 1 -0.000009501 -0.000003440 -0.000004126 10 1 -0.000000874 0.000000480 -0.000009719 11 1 0.000009718 0.000001078 -0.000012789 12 1 0.000012003 -0.000000461 -0.000002285 13 1 0.000008826 -0.000000907 0.000007821 14 1 -0.000009348 0.000002624 0.000012462 15 1 -0.000011276 0.000000007 0.000002810 16 1 -0.000009177 0.000000475 0.000007881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025039 RMS 0.000008452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009438 RMS 0.000002863 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00381 0.01316 0.01657 0.01693 0.01796 Eigenvalues --- 0.02161 0.02271 0.02482 0.02837 0.02867 Eigenvalues --- 0.03195 0.08642 0.08703 0.10759 0.11182 Eigenvalues --- 0.11496 0.12324 0.12570 0.12949 0.17944 Eigenvalues --- 0.18265 0.18843 0.19420 0.19593 0.21946 Eigenvalues --- 0.26996 0.32316 0.32478 0.32769 0.34151 Eigenvalues --- 0.35059 0.35360 0.35662 0.35896 0.36085 Eigenvalues --- 0.37096 0.38807 0.40977 0.45273 0.46350 Eigenvalues --- 0.48931 0.52549 Angle between quadratic step and forces= 62.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 0.00000 0.00000 0.00000 0.00000 2.68252 R2 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R3 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R4 2.06810 0.00000 0.00000 0.00000 0.00000 2.06809 R5 2.58011 0.00000 0.00000 0.00000 0.00000 2.58010 R6 2.64200 -0.00001 0.00000 -0.00004 -0.00004 2.64196 R7 2.63541 0.00001 0.00000 0.00003 0.00003 2.63544 R8 2.61751 0.00001 0.00000 0.00003 0.00003 2.61754 R9 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R10 2.63614 -0.00001 0.00000 -0.00004 -0.00004 2.63611 R11 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R12 2.62163 0.00001 0.00000 0.00004 0.00004 2.62167 R13 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R14 2.63593 -0.00001 0.00000 -0.00004 -0.00004 2.63589 R15 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R16 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 A1 1.84831 0.00000 0.00000 -0.00001 -0.00001 1.84830 A2 1.94452 0.00000 0.00000 0.00002 0.00002 1.94454 A3 1.94456 0.00000 0.00000 -0.00002 -0.00002 1.94454 A4 1.90779 0.00000 0.00000 -0.00002 -0.00002 1.90777 A5 1.90775 0.00000 0.00000 0.00003 0.00003 1.90777 A6 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A7 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A8 2.01951 0.00000 0.00000 0.00002 0.00002 2.01954 A9 2.17263 0.00000 0.00000 -0.00002 -0.00002 2.17261 A10 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A11 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A12 2.06990 0.00000 0.00000 0.00002 0.00002 2.06992 A13 2.11831 0.00000 0.00000 -0.00002 -0.00002 2.11829 A14 2.10454 0.00000 0.00000 0.00000 0.00000 2.10454 A15 2.08337 0.00000 0.00000 -0.00002 -0.00002 2.08335 A16 2.09527 0.00000 0.00000 0.00002 0.00002 2.09529 A17 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A18 2.10147 0.00000 0.00000 0.00002 0.00002 2.10150 A19 2.10205 0.00000 0.00000 -0.00002 -0.00002 2.10202 A20 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A21 2.09493 0.00000 0.00000 -0.00002 -0.00002 2.09491 A22 2.07709 0.00000 0.00000 0.00003 0.00003 2.07711 A23 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 A24 2.11305 0.00000 0.00000 -0.00003 -0.00003 2.11302 A25 2.08515 0.00000 0.00000 0.00003 0.00003 2.08517 D1 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D2 -1.06912 0.00000 0.00000 0.00011 0.00011 -1.06901 D3 1.06889 0.00000 0.00000 0.00011 0.00011 1.06901 D4 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D5 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D6 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D9 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D10 -3.14156 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D11 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 -3.14147 0.00000 0.00000 -0.00012 -0.00012 -3.14159 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D20 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D21 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D24 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D28 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.946841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,14) 1.088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3946 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3851 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.395 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0838 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.081 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.9004 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.413 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.4152 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3086 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3058 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4121 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.392 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7096 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.4824 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.808 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0331 -DE/DX = 0.0 ! ! A12 A(3,4,13) 118.5965 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.3704 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.5811 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.3685 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0504 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1559 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4056 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4385 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9608 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0308 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0084 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.4611 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.0688 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.4701 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.9924 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2559 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.243 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.9976 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0031 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9977 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -0.0023 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.003 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -180.0029 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9979 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0062 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0028 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9931 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.9999 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 180.0007 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0016 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9985 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 180.0023 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) 0.0022 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0018 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9985 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.9983 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.0014 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.0005 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 179.9955 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.9993 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 12 11:15:17 2018.