Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039010/Gau-108516.inp" -scrdir="/home/scan-user-1/run/10039010/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 108517. 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: ES64L-G09RevD.01 24-Apr-2013 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363959.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.30736 1.16673 -0.00026 C 1.00537 -0.67292 -0.00004 H 1.7381 -1.45027 0.00013 C 1.00558 0.67257 0.00001 H 1.73908 1.44941 0.00063 O -0.30783 -1.16662 -0.00004 C -1.1833 0.00024 0.00018 H -1.76045 0.00088 0.93351 H -1.76106 -0.00024 -0.93284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 estimate D2E/DX2 ! ! R2 R(1,7) 1.4588 estimate D2E/DX2 ! ! R3 R(2,3) 1.0683 estimate D2E/DX2 ! ! R4 R(2,4) 1.3455 estimate D2E/DX2 ! ! R5 R(2,6) 1.4029 estimate D2E/DX2 ! ! R6 R(4,5) 1.0684 estimate D2E/DX2 ! ! R7 R(6,7) 1.4588 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0974 estimate D2E/DX2 ! ! A1 A(4,1,7) 106.278 estimate D2E/DX2 ! ! A2 A(3,2,4) 136.6833 estimate D2E/DX2 ! ! A3 A(3,2,6) 112.7032 estimate D2E/DX2 ! ! A4 A(4,2,6) 110.6134 estimate D2E/DX2 ! ! A5 A(1,4,2) 110.616 estimate D2E/DX2 ! ! A6 A(1,4,5) 112.7305 estimate D2E/DX2 ! ! A7 A(2,4,5) 136.6535 estimate D2E/DX2 ! ! A8 A(2,6,7) 106.2757 estimate D2E/DX2 ! ! A9 A(1,7,6) 106.2169 estimate D2E/DX2 ! ! A10 A(1,7,8) 108.3971 estimate D2E/DX2 ! ! A11 A(1,7,9) 108.4346 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.4357 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.3899 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.5004 estimate D2E/DX2 ! ! D1 D(7,1,4,2) 0.0275 estimate D2E/DX2 ! ! D2 D(7,1,4,5) -179.9475 estimate D2E/DX2 ! ! D3 D(4,1,7,6) -0.0307 estimate D2E/DX2 ! ! D4 D(4,1,7,8) 116.3171 estimate D2E/DX2 ! ! D5 D(4,1,7,9) -116.3435 estimate D2E/DX2 ! ! D6 D(3,2,4,1) -179.9974 estimate D2E/DX2 ! ! D7 D(3,2,4,5) -0.031 estimate D2E/DX2 ! ! D8 D(6,2,4,1) -0.013 estimate D2E/DX2 ! ! D9 D(6,2,4,5) 179.9534 estimate D2E/DX2 ! ! D10 D(3,2,6,7) 179.9812 estimate D2E/DX2 ! ! D11 D(4,2,6,7) -0.0071 estimate D2E/DX2 ! ! D12 D(2,6,7,1) 0.0233 estimate D2E/DX2 ! ! D13 D(2,6,7,8) -116.2984 estimate D2E/DX2 ! ! D14 D(2,6,7,9) 116.3662 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321538 1.068260 0.000000 4 C 1.402864 1.345481 2.245666 0.000000 5 H 2.065872 2.245577 2.899685 1.068413 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289841 3.261674 2.289807 3.261958 8 H 2.083886 2.995870 3.900880 2.995581 3.900665 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458766 0.000000 8 H 2.084387 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 8 0 0.307364 -1.166731 -0.000255 2 6 0 -1.005366 0.672914 -0.000037 3 1 0 -1.738099 1.450269 0.000127 4 6 0 -1.005582 -0.672567 0.000013 5 1 0 -1.739075 -1.449416 0.000632 6 8 0 0.307833 1.166623 -0.000043 7 6 0 1.183296 -0.000237 0.000183 8 1 0 1.760449 -0.000879 0.933508 9 1 0 1.761064 0.000237 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850602 8.3676679 4.3917130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 0.580834225951 -2.204802849113 -0.000481880164 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.899866094136 1.271623369762 -0.000069919867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.284530556453 2.740611758921 0.000239995219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -1.900275192457 -1.270967237701 0.000024566440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -3.286376320136 -2.738998764797 0.001194306916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 0.581719323676 2.204597182959 -0.000081258224 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.236105225457 -0.000448679987 0.000345819882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.326766333595 -0.001660656501 1.764074462858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 3.327928512793 0.000448279171 -1.762806456623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1036065184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880312798654E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07431 -0.98207 -0.88871 -0.81683 Alpha occ. eigenvalues -- -0.66273 -0.63580 -0.58504 -0.58047 -0.50997 Alpha occ. eigenvalues -- -0.49668 -0.47090 -0.46540 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06921 0.09751 0.14992 Alpha virt. eigenvalues -- 0.16279 0.17401 0.18074 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07431 -0.98207 -0.88871 -0.81683 1 1 O 1S 0.48043 -0.62721 -0.15194 -0.36152 0.13939 2 1PX -0.07053 0.06798 -0.26702 0.16035 0.40040 3 1PY 0.21674 -0.09022 -0.05768 0.17366 0.06475 4 1PZ 0.00008 -0.00006 -0.00002 0.00008 0.00000 5 2 C 1S 0.30236 0.15645 0.46785 0.20699 0.35748 6 1PX 0.18261 0.14624 -0.06724 -0.16013 -0.01303 7 1PY -0.07676 0.11875 -0.13140 -0.21931 0.26203 8 1PZ 0.00001 0.00001 0.00002 0.00004 0.00001 9 3 H 1S 0.06464 0.06348 0.19141 0.07321 0.27381 10 4 C 1S 0.30241 -0.15631 0.46783 0.20698 -0.35752 11 1PX 0.18270 -0.14620 -0.06720 -0.16008 0.01311 12 1PY 0.07667 0.11885 0.13144 0.21938 0.26190 13 1PZ -0.00001 0.00002 0.00002 0.00007 -0.00004 14 5 H 1S 0.06462 -0.06339 0.19139 0.07326 -0.27370 15 6 O 1S 0.48025 0.62731 -0.15200 -0.36161 -0.13936 16 1PX -0.07058 -0.06802 -0.26700 0.16025 -0.40034 17 1PY -0.21668 -0.09026 0.05780 -0.17369 0.06494 18 1PZ 0.00002 0.00002 -0.00001 0.00004 -0.00002 19 7 C 1S 0.32603 0.00006 -0.42043 0.48808 0.00001 20 1PX -0.19671 0.00003 -0.02626 0.12657 -0.00005 21 1PY 0.00001 0.24416 -0.00001 -0.00005 -0.29842 22 1PZ -0.00004 0.00000 0.00003 0.00007 0.00002 23 8 H 1S 0.09987 -0.00002 -0.19040 0.25367 0.00009 24 9 H 1S 0.09985 0.00007 -0.19041 0.25363 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63580 -0.58504 -0.58047 -0.50997 1 1 O 1S -0.18851 -0.00035 0.17674 0.08083 0.13998 2 1PX -0.04342 -0.00009 0.44817 -0.36407 0.00726 3 1PY 0.33253 0.00021 -0.02637 -0.12123 -0.33863 4 1PZ -0.00024 0.40550 0.00019 0.00013 -0.00033 5 2 C 1S -0.10188 -0.00028 0.01575 0.19208 0.04050 6 1PX 0.26825 0.00055 -0.32542 -0.33282 0.09691 7 1PY -0.29014 -0.00006 -0.22338 0.13282 -0.42775 8 1PZ -0.00017 0.21984 0.00026 0.00023 -0.00022 9 3 H 1S -0.30206 -0.00041 0.04692 0.33275 -0.26272 10 4 C 1S -0.10193 0.00004 0.01760 -0.19191 0.04039 11 1PX 0.26833 0.00018 -0.32861 0.32965 0.09716 12 1PY 0.29007 -0.00015 0.22218 0.13484 0.42776 13 1PZ -0.00025 0.21987 0.00027 -0.00006 -0.00041 14 5 H 1S -0.30207 0.00008 0.05028 -0.33228 -0.26281 15 6 O 1S -0.18847 -0.00009 0.17748 -0.07920 0.13996 16 1PX -0.04368 -0.00052 0.44455 0.36848 0.00739 17 1PY -0.33246 -0.00010 0.02734 -0.12122 0.33857 18 1PZ -0.00021 0.40544 0.00037 0.00056 0.00003 19 7 C 1S -0.12179 0.00001 -0.15391 -0.00075 -0.07271 20 1PX -0.32923 -0.00022 -0.33043 -0.00162 0.40828 21 1PY 0.00001 -0.00036 -0.00177 0.37331 -0.00006 22 1PZ -0.00037 0.59814 0.00019 0.00047 0.00045 23 8 H 1S -0.18080 0.32919 -0.20725 -0.00089 0.12925 24 9 H 1S -0.18051 -0.32921 -0.20757 -0.00120 0.12881 11 12 13 14 15 O O O O V Eigenvalues -- -0.49668 -0.47090 -0.46540 -0.32463 0.02395 1 1 O 1S -0.19800 -0.00001 -0.00011 -0.00001 0.00017 2 1PX -0.13515 -0.00005 -0.00002 0.00009 0.00008 3 1PY 0.60009 0.00010 0.00060 -0.00006 0.00030 4 1PZ 0.00031 0.30119 -0.67702 0.48941 -0.20233 5 2 C 1S -0.07714 -0.00001 -0.00012 0.00002 0.00016 6 1PX -0.19899 0.00013 0.00001 -0.00001 0.00023 7 1PY 0.03524 -0.00021 0.00012 0.00001 0.00015 8 1PZ -0.00033 0.47676 0.20314 -0.47326 -0.67754 9 3 H 1S 0.08377 -0.00015 0.00001 -0.00004 -0.00012 10 4 C 1S 0.07715 0.00000 0.00011 0.00006 -0.00016 11 1PX 0.19895 0.00035 -0.00008 -0.00017 0.00008 12 1PY 0.03519 0.00033 -0.00016 -0.00008 0.00024 13 1PZ -0.00018 0.47745 -0.20149 -0.47322 0.67756 14 5 H 1S -0.08377 -0.00020 0.00013 -0.00002 0.00025 15 6 O 1S 0.19802 0.00007 0.00004 -0.00002 -0.00018 16 1PX 0.13544 -0.00007 -0.00013 -0.00009 0.00004 17 1PY 0.60008 0.00053 0.00035 0.00005 0.00031 18 1PZ -0.00055 0.29889 0.67807 0.48943 0.20230 19 7 C 1S 0.00000 -0.00007 0.00008 0.00002 -0.00003 20 1PX -0.00003 0.00041 -0.00003 -0.00001 0.00007 21 1PY -0.23909 -0.00002 -0.00016 0.00000 0.00061 22 1PZ 0.00011 -0.41911 -0.00068 -0.13221 0.00000 23 8 H 1S 0.00014 -0.30737 -0.00051 -0.16668 -0.00001 24 9 H 1S -0.00015 0.30752 0.00050 0.16661 -0.00002 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06921 0.09751 0.14992 0.16279 1 1 O 1S 0.19792 0.16534 -0.02518 -0.03025 0.02510 2 1PX 0.02158 -0.15047 0.40146 0.41754 -0.08876 3 1PY 0.31909 0.41138 0.14675 0.00753 -0.07905 4 1PZ 0.00027 0.00012 0.00005 -0.00005 0.00001 5 2 C 1S 0.10328 -0.14847 0.12624 -0.32213 -0.43217 6 1PX 0.28653 -0.30121 0.35576 -0.33622 0.20725 7 1PY 0.16565 -0.09377 0.10699 -0.05557 0.45092 8 1PZ 0.00054 -0.00003 0.00007 0.00003 -0.00008 9 3 H 1S -0.12351 0.00954 0.13960 0.09863 0.21108 10 4 C 1S -0.10340 -0.14852 0.12632 0.32230 0.43210 11 1PX -0.28643 -0.30095 0.35563 0.33619 -0.20720 12 1PY 0.16584 0.09386 -0.10709 -0.05584 0.45108 13 1PZ -0.00055 0.00009 -0.00023 -0.00005 0.00010 14 5 H 1S 0.12366 0.00960 0.13955 -0.09879 -0.21111 15 6 O 1S -0.19785 0.16541 -0.02515 0.03023 -0.02508 16 1PX -0.02146 -0.15064 0.40152 -0.41740 0.08865 17 1PY 0.31895 -0.41145 -0.14699 0.00765 -0.07909 18 1PZ -0.00032 0.00004 0.00001 -0.00011 0.00005 19 7 C 1S -0.00010 -0.31457 -0.27093 -0.00003 -0.00003 20 1PX 0.00025 0.45213 0.45128 0.00014 -0.00007 21 1PY 0.66800 -0.00020 -0.00022 0.43600 -0.12336 22 1PZ 0.00040 0.00015 0.00011 0.00046 -0.00019 23 8 H 1S -0.00008 0.08626 -0.06829 -0.00028 0.00017 24 9 H 1S 0.00014 0.08630 -0.06842 0.00025 -0.00007 21 22 23 24 V V V V Eigenvalues -- 0.17401 0.18074 0.19875 0.20037 1 1 O 1S -0.03115 0.00000 -0.02849 -0.00145 2 1PX 0.07020 -0.00025 -0.00011 -0.08972 3 1PY -0.00995 -0.00006 -0.06986 -0.05077 4 1PZ -0.00009 -0.07770 0.00000 0.00004 5 2 C 1S -0.00069 -0.00001 0.05598 -0.31170 6 1PX 0.06046 0.00020 -0.29913 0.16972 7 1PY 0.00452 -0.00001 0.40053 -0.30905 8 1PZ 0.00000 0.00878 0.00010 -0.00001 9 3 H 1S 0.04305 0.00016 -0.47558 0.52675 10 4 C 1S -0.00073 -0.00007 -0.06546 -0.30968 11 1PX 0.06052 -0.00019 0.30445 0.16082 12 1PY -0.00461 0.00007 0.40964 0.29648 13 1PZ -0.00003 0.00878 -0.00023 -0.00019 14 5 H 1S 0.04309 -0.00003 0.49151 0.51187 15 6 O 1S -0.03113 0.00005 0.02840 -0.00228 16 1PX 0.07018 0.00020 -0.00265 -0.08978 17 1PY 0.00991 -0.00009 -0.06819 0.05285 18 1PZ -0.00003 -0.07770 -0.00002 0.00001 19 7 C 1S -0.50718 0.00047 0.00115 0.07298 20 1PX -0.38861 0.00017 -0.00057 -0.03507 21 1PY 0.00006 -0.00063 -0.05718 0.00090 22 1PZ 0.00049 0.67015 0.00008 -0.00013 23 8 H 1S 0.53277 -0.51947 -0.00049 -0.02577 24 9 H 1S 0.53371 0.51848 -0.00033 -0.02592 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85905 2 1PX 0.09526 1.24106 3 1PY -0.25528 -0.03585 1.38710 4 1PZ -0.00008 0.00004 -0.00016 1.90605 5 2 C 1S 0.01902 -0.01404 -0.06812 0.00003 1.12105 6 1PX -0.03943 -0.04921 -0.02498 -0.00004 -0.13655 7 1PY -0.03297 -0.05082 0.03682 -0.00001 0.02737 8 1PZ 0.00004 -0.00002 0.00007 -0.27281 0.00001 9 3 H 1S 0.02525 -0.06042 0.04979 0.00000 0.62078 10 4 C 1S 0.08954 -0.38958 0.17396 0.00005 0.34075 11 1PX 0.28314 -0.66084 0.34827 0.00022 -0.01624 12 1PY -0.10419 0.28771 0.00778 -0.00003 0.51351 13 1PZ -0.00007 0.00016 -0.00010 0.27555 -0.00006 14 5 H 1S -0.00829 0.01644 -0.03816 -0.00003 -0.03991 15 6 O 1S 0.02511 0.05278 -0.00375 0.00000 0.08949 16 1PX 0.05278 -0.02846 0.03200 0.00002 -0.38953 17 1PY 0.00372 -0.03192 0.16153 0.00005 -0.17378 18 1PZ 0.00003 0.00005 0.00004 0.06979 -0.00001 19 7 C 1S 0.05910 0.20719 0.33587 0.00007 0.01963 20 1PX -0.15122 -0.17814 -0.51599 -0.00016 -0.00203 21 1PY -0.23504 -0.41456 -0.46004 -0.00016 0.04324 22 1PZ -0.00013 -0.00023 -0.00036 0.10414 -0.00001 23 8 H 1S 0.00113 0.00137 -0.04299 -0.08065 0.02755 24 9 H 1S 0.00114 0.00135 -0.04301 0.08064 0.02760 6 7 8 9 10 6 1PX 0.84535 7 1PY -0.10784 0.97990 8 1PZ 0.00004 0.00000 1.08174 9 3 H 1S -0.51250 0.53960 0.00008 0.81076 10 4 C 1S -0.01643 -0.51345 -0.00008 -0.03992 1.12104 11 1PX 0.16199 0.04155 0.00025 -0.02820 -0.13657 12 1PY -0.04183 -0.57229 0.00016 -0.03265 -0.02734 13 1PZ 0.00007 0.00001 0.91798 0.00003 -0.00001 14 5 H 1S -0.02821 0.03264 0.00007 0.02454 0.62074 15 6 O 1S 0.28317 0.10404 -0.00003 -0.00829 0.01901 16 1PX -0.66116 -0.28740 0.00005 0.01640 -0.01403 17 1PY -0.34805 0.00800 0.00007 0.03817 0.06811 18 1PZ 0.00004 0.00001 0.27549 -0.00003 0.00003 19 7 C 1S 0.04055 0.04781 -0.00003 0.04952 0.01964 20 1PX 0.00980 -0.02948 0.00006 -0.06469 -0.00204 21 1PY -0.07297 -0.01523 0.00008 0.07581 -0.04322 22 1PZ -0.00007 -0.00004 -0.01177 0.00001 -0.00001 23 8 H 1S 0.04459 0.01027 0.00912 -0.00165 0.02758 24 9 H 1S 0.04465 0.01030 -0.00911 -0.00166 0.02759 11 12 13 14 15 11 1PX 0.84549 12 1PY 0.10790 0.97981 13 1PZ 0.00007 0.00000 1.08168 14 5 H 1S -0.51283 -0.53931 0.00031 0.81074 15 6 O 1S -0.03941 0.03298 0.00001 0.02526 1.85908 16 1PX -0.04916 0.05086 0.00004 -0.06043 0.09533 17 1PY 0.02501 0.03679 -0.00005 -0.04977 0.25523 18 1PZ -0.00012 -0.00003 -0.27277 -0.00002 -0.00005 19 7 C 1S 0.04053 -0.04782 -0.00003 0.04952 0.05909 20 1PX 0.00985 0.02945 -0.00001 -0.06474 -0.15111 21 1PY 0.07295 -0.01528 -0.00004 -0.07579 0.23509 22 1PZ 0.00005 0.00000 -0.01177 -0.00006 0.00003 23 8 H 1S 0.04460 -0.01030 0.00911 -0.00165 0.00116 24 9 H 1S 0.04462 -0.01032 -0.00911 -0.00166 0.00112 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.03592 1.38705 18 1PZ -0.00009 0.00011 1.90608 19 7 C 1S 0.20706 -0.33595 0.00009 1.13017 20 1PX -0.17779 0.51588 -0.00007 0.13991 0.87935 21 1PY 0.41448 -0.46042 0.00018 -0.00002 -0.00005 22 1PZ 0.00003 0.00000 0.10414 0.00005 -0.00009 23 8 H 1S 0.00136 0.04299 -0.08070 0.56193 0.39608 24 9 H 1S 0.00140 0.04300 0.08060 0.56189 0.39654 21 22 23 24 21 1PY 0.69039 22 1PZ -0.00013 1.10179 23 8 H 1S -0.00033 0.69570 0.86709 24 9 H 1S 0.00018 -0.69546 -0.05559 0.86706 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.85905 2 1PX 0.00000 1.24106 3 1PY 0.00000 0.00000 1.38710 4 1PZ 0.00000 0.00000 0.00000 1.90605 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12105 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84535 7 1PY 0.00000 0.97990 8 1PZ 0.00000 0.00000 1.08174 9 3 H 1S 0.00000 0.00000 0.00000 0.81076 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.12104 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.84549 12 1PY 0.00000 0.97981 13 1PZ 0.00000 0.00000 1.08168 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85908 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.00000 1.38705 18 1PZ 0.00000 0.00000 1.90608 19 7 C 1S 0.00000 0.00000 0.00000 1.13017 20 1PX 0.00000 0.00000 0.00000 0.00000 0.87935 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 0.69039 22 1PZ 0.00000 1.10179 23 8 H 1S 0.00000 0.00000 0.86709 24 9 H 1S 0.00000 0.00000 0.00000 0.86706 Gross orbital populations: 1 1 1 O 1S 1.85905 2 1PX 1.24106 3 1PY 1.38710 4 1PZ 1.90605 5 2 C 1S 1.12105 6 1PX 0.84535 7 1PY 0.97990 8 1PZ 1.08174 9 3 H 1S 0.81076 10 4 C 1S 1.12104 11 1PX 0.84549 12 1PY 0.97981 13 1PZ 1.08168 14 5 H 1S 0.81074 15 6 O 1S 1.85908 16 1PX 1.24111 17 1PY 1.38705 18 1PZ 1.90608 19 7 C 1S 1.13017 20 1PX 0.87935 21 1PY 0.69039 22 1PZ 1.10179 23 8 H 1S 0.86709 24 9 H 1S 0.86706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028043 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028010 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810740 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393324 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801705 0.000000 0.000000 8 H 0.000000 0.867091 0.000000 9 H 0.000000 0.000000 0.867055 Mulliken charges: 1 1 O -0.393268 2 C -0.028043 3 H 0.189236 4 C -0.028010 5 H 0.189260 6 O -0.393324 7 C 0.198295 8 H 0.132909 9 H 0.132945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393268 2 C 0.161193 4 C 0.161250 6 O -0.393324 7 C 0.464149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3962 Y= -0.0003 Z= 0.0017 Tot= 0.3962 N-N= 1.171036065184D+02 E-N=-1.997894513279D+02 KE=-1.523827945277D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184238 -0.968070 2 O -1.074305 -0.819372 3 O -0.982071 -0.883951 4 O -0.888706 -0.756588 5 O -0.816828 -0.678272 6 O -0.662734 -0.555687 7 O -0.635804 -0.525283 8 O -0.585036 -0.417068 9 O -0.580474 -0.466688 10 O -0.509971 -0.395676 11 O -0.496679 -0.285045 12 O -0.470899 -0.400960 13 O -0.465396 -0.252214 14 O -0.324630 -0.214267 15 V 0.023952 -0.208786 16 V 0.047286 -0.141166 17 V 0.069213 -0.101648 18 V 0.097515 -0.085557 19 V 0.149925 -0.060782 20 V 0.162791 -0.154362 21 V 0.174007 -0.233452 22 V 0.180739 -0.205797 23 V 0.198752 -0.178708 24 V 0.200370 -0.206304 Total kinetic energy from orbitals=-1.523827945277D+01 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 8 -0.000012695 -0.000017452 -0.000011255 2 6 -0.000056244 -0.000045580 0.000023985 3 1 0.000052009 -0.000030757 -0.000007374 4 6 0.000055286 0.000043552 0.000013593 5 1 -0.000032649 0.000002837 -0.000023174 6 8 -0.000006543 0.000058282 0.000020941 7 6 0.000062837 -0.000018902 -0.000041463 8 1 -0.000037854 -0.000032110 0.000053560 9 1 -0.000024147 0.000040130 -0.000028813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062837 RMS 0.000036067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065444 RMS 0.000025355 Search for a local minimum. Step number 1 out of a maximum of 47 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 --- 0.01061 0.02021 0.02411 0.02642 0.07754 Eigenvalues --- 0.10078 0.11300 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33968 0.33976 0.35158 Eigenvalues --- 0.36240 0.37431 0.37451 0.42875 0.44646 Eigenvalues --- 0.53531 RFO step: Lambda=-1.47205051D-07 EMin= 1.06134873D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030254 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00001 0.00000 0.00003 0.00003 2.65106 R2 2.75665 -0.00001 0.00000 -0.00005 -0.00005 2.75660 R3 2.01872 0.00006 0.00000 0.00016 0.00016 2.01887 R4 2.54259 0.00005 0.00000 0.00009 0.00009 2.54268 R5 2.65117 0.00000 0.00000 -0.00001 -0.00001 2.65116 R6 2.01901 -0.00002 0.00000 -0.00005 -0.00005 2.01895 R7 2.75667 -0.00002 0.00000 -0.00007 -0.00007 2.75660 R8 2.07371 0.00007 0.00000 0.00019 0.00019 2.07390 R9 2.07383 0.00004 0.00000 0.00011 0.00011 2.07394 A1 1.85490 0.00002 0.00000 0.00007 0.00007 1.85497 A2 2.38557 -0.00001 0.00000 -0.00006 -0.00006 2.38551 A3 1.96704 0.00003 0.00000 0.00015 0.00015 1.96719 A4 1.93057 -0.00002 0.00000 -0.00008 -0.00008 1.93049 A5 1.93061 -0.00001 0.00000 -0.00004 -0.00004 1.93058 A6 1.96752 -0.00002 0.00000 -0.00014 -0.00014 1.96737 A7 2.38505 0.00003 0.00000 0.00018 0.00018 2.38523 A8 1.85486 0.00003 0.00000 0.00011 0.00011 1.85498 A9 1.85383 -0.00001 0.00000 -0.00006 -0.00006 1.85377 A10 1.89189 0.00003 0.00000 0.00024 0.00024 1.89213 A11 1.89254 -0.00003 0.00000 -0.00026 -0.00026 1.89228 A12 1.89256 -0.00003 0.00000 -0.00025 -0.00025 1.89231 A13 1.89176 0.00004 0.00000 0.00036 0.00036 1.89212 A14 2.03332 0.00000 0.00000 -0.00003 -0.00003 2.03328 D1 0.00048 -0.00001 0.00000 -0.00050 -0.00050 -0.00002 D2 -3.14068 -0.00002 0.00000 -0.00074 -0.00074 -3.14141 D3 -0.00054 0.00001 0.00000 0.00036 0.00036 -0.00018 D4 2.03012 -0.00001 0.00000 0.00016 0.00016 2.03027 D5 -2.03058 -0.00002 0.00000 0.00010 0.00010 -2.03047 D6 -3.14155 -0.00001 0.00000 -0.00027 -0.00027 3.14137 D7 -0.00054 0.00000 0.00000 0.00005 0.00005 -0.00049 D8 -0.00023 0.00002 0.00000 0.00045 0.00045 0.00023 D9 3.14078 0.00002 0.00000 0.00077 0.00077 3.14155 D10 3.14127 0.00001 0.00000 0.00033 0.00033 -3.14159 D11 -0.00012 -0.00001 0.00000 -0.00021 -0.00021 -0.00033 D12 0.00041 0.00000 0.00000 -0.00010 -0.00010 0.00031 D13 -2.02979 -0.00002 0.00000 -0.00023 -0.00023 -2.03002 D14 2.03097 -0.00002 0.00000 -0.00026 -0.00026 2.03071 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-7.360201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4588 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0683 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.3455 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4588 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0974 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.278 -DE/DX = 0.0 ! ! A2 A(3,2,4) 136.6833 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.7032 -DE/DX = 0.0 ! ! A4 A(4,2,6) 110.6134 -DE/DX = 0.0 ! ! A5 A(1,4,2) 110.616 -DE/DX = 0.0 ! ! A6 A(1,4,5) 112.7305 -DE/DX = 0.0 ! ! A7 A(2,4,5) 136.6535 -DE/DX = 0.0 ! ! A8 A(2,6,7) 106.2757 -DE/DX = 0.0 ! ! A9 A(1,7,6) 106.2169 -DE/DX = 0.0 ! ! A10 A(1,7,8) 108.3971 -DE/DX = 0.0 ! ! A11 A(1,7,9) 108.4346 -DE/DX = 0.0 ! ! A12 A(6,7,8) 108.4357 -DE/DX = 0.0 ! ! A13 A(6,7,9) 108.3899 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5004 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 0.0275 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) -179.9475 -DE/DX = 0.0 ! ! D3 D(4,1,7,6) -0.0307 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) 116.3171 -DE/DX = 0.0 ! ! D5 D(4,1,7,9) -116.3435 -DE/DX = 0.0 ! ! D6 D(3,2,4,1) 180.0026 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) -0.031 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) -0.013 -DE/DX = 0.0 ! ! D9 D(6,2,4,5) 179.9534 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) -180.0188 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0071 -DE/DX = 0.0 ! ! D12 D(2,6,7,1) 0.0233 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -116.2984 -DE/DX = 0.0 ! ! D14 D(2,6,7,9) 116.3662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321538 1.068260 0.000000 4 C 1.402864 1.345481 2.245666 0.000000 5 H 2.065872 2.245577 2.899685 1.068413 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289841 3.261674 2.289807 3.261958 8 H 2.083886 2.995870 3.900880 2.995581 3.900665 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458766 0.000000 8 H 2.084387 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 8 0 0.307364 -1.166731 -0.000255 2 6 0 -1.005366 0.672914 -0.000037 3 1 0 -1.738099 1.450269 0.000127 4 6 0 -1.005582 -0.672567 0.000013 5 1 0 -1.739075 -1.449416 0.000632 6 8 0 0.307833 1.166623 -0.000043 7 6 0 1.183296 -0.000237 0.000183 8 1 0 1.760449 -0.000879 0.933508 9 1 0 1.761064 0.000237 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850602 8.3676679 4.3917130 1\1\GINC-CX1-140-3-4\FOpt\RPM6\ZDO\C3H4O2\SCAN-USER-1\19-Oct-2017\0\\# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=fu ll\\Title Card Required\\0,1\O,-0.307363,1.166732,-0.000255\C,1.005365 ,-0.672915,-0.000037\H,1.738097,-1.450271,0.000127\C,1.005583,0.672566 ,0.000013\H,1.739077,1.449414,0.000632\O,-0.307834,-1.166622,-0.000043 \C,-1.183296,0.000239,0.000183\H,-1.760449,0.000881,0.933508\H,-1.7610 64,-0.000235,-0.932837\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.08803 13\RMSD=3.666e-09\RMSF=3.607e-05\Dipole=0.1558877,0.0000993,0.000656\P G=C01 [X(C3H4O2)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 15:00:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.307363,1.166732,-0.000255 C,0,1.005365,-0.672915,-0.000037 H,0,1.738097,-1.450271,0.000127 C,0,1.005583,0.672566,0.000013 H,0,1.739077,1.449414,0.000632 O,0,-0.307834,-1.166622,-0.000043 C,0,-1.183296,0.000239,0.000183 H,0,-1.760449,0.000881,0.933508 H,0,-1.761064,-0.000235,-0.932837 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4588 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0683 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3455 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4588 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 106.278 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 136.6833 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 112.7032 calculate D2E/DX2 analytically ! ! A4 A(4,2,6) 110.6134 calculate D2E/DX2 analytically ! ! A5 A(1,4,2) 110.616 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 112.7305 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 136.6535 calculate D2E/DX2 analytically ! ! A8 A(2,6,7) 106.2757 calculate D2E/DX2 analytically ! ! A9 A(1,7,6) 106.2169 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 108.3971 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 108.4346 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 108.4357 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.3899 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.5004 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 0.0275 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) -179.9475 calculate D2E/DX2 analytically ! ! D3 D(4,1,7,6) -0.0307 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,8) 116.3171 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,9) -116.3435 calculate D2E/DX2 analytically ! ! D6 D(3,2,4,1) -179.9974 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,5) -0.031 calculate D2E/DX2 analytically ! ! D8 D(6,2,4,1) -0.013 calculate D2E/DX2 analytically ! ! D9 D(6,2,4,5) 179.9534 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,7) 179.9812 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,7) -0.0071 calculate D2E/DX2 analytically ! ! D12 D(2,6,7,1) 0.0233 calculate D2E/DX2 analytically ! ! D13 D(2,6,7,8) -116.2984 calculate D2E/DX2 analytically ! ! D14 D(2,6,7,9) 116.3662 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 8 0 -0.307363 1.166732 -0.000255 2 6 0 1.005365 -0.672915 -0.000037 3 1 0 1.738097 -1.450271 0.000127 4 6 0 1.005583 0.672566 0.000013 5 1 0 1.739077 1.449414 0.000632 6 8 0 -0.307834 -1.166622 -0.000043 7 6 0 -1.183296 0.000239 0.000183 8 1 0 -1.760449 0.000881 0.933508 9 1 0 -1.761064 -0.000235 -0.932837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.259990 0.000000 3 H 3.321538 1.068260 0.000000 4 C 1.402864 1.345481 2.245666 0.000000 5 H 2.065872 2.245577 2.899685 1.068413 0.000000 6 O 2.333354 1.402939 2.065500 2.260017 3.321670 7 C 1.458755 2.289841 3.261674 2.289807 3.261958 8 H 2.083886 2.995870 3.900880 2.995581 3.900665 9 H 2.084411 2.995955 3.900917 2.996199 3.901773 6 7 8 9 6 O 0.000000 7 C 1.458766 0.000000 8 H 2.084387 1.097361 0.000000 9 H 2.083852 1.097425 1.866345 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 8 0 0.307364 -1.166731 -0.000255 2 6 0 -1.005366 0.672914 -0.000037 3 1 0 -1.738099 1.450269 0.000127 4 6 0 -1.005582 -0.672567 0.000013 5 1 0 -1.739075 -1.449416 0.000632 6 8 0 0.307833 1.166623 -0.000043 7 6 0 1.183296 -0.000237 0.000183 8 1 0 1.760449 -0.000879 0.933508 9 1 0 1.761064 0.000237 -0.932837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850602 8.3676679 4.3917130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 0.580834225951 -2.204802849113 -0.000481880164 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.899866094136 1.271623369762 -0.000069919867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.284530556453 2.740611758921 0.000239995219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 -1.900275192457 -1.270967237701 0.000024566440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -3.286376320136 -2.738998764797 0.001194306916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 0.581719323676 2.204597182959 -0.000081258224 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.236105225457 -0.000448679987 0.000345819882 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.326766333595 -0.001660656501 1.764074462858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 3.327928512793 0.000448279171 -1.762806456623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1036065184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880312798655E-01 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.52D-10 Max=4.38D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18424 -1.07431 -0.98207 -0.88871 -0.81683 Alpha occ. eigenvalues -- -0.66273 -0.63580 -0.58504 -0.58047 -0.50997 Alpha occ. eigenvalues -- -0.49668 -0.47090 -0.46540 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04729 0.06921 0.09751 0.14992 Alpha virt. eigenvalues -- 0.16279 0.17401 0.18074 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07431 -0.98207 -0.88871 -0.81683 1 1 O 1S 0.48043 -0.62721 -0.15194 -0.36152 0.13939 2 1PX -0.07053 0.06798 -0.26702 0.16035 0.40040 3 1PY 0.21674 -0.09022 -0.05768 0.17366 0.06475 4 1PZ 0.00008 -0.00006 -0.00002 0.00008 0.00000 5 2 C 1S 0.30236 0.15645 0.46785 0.20699 0.35748 6 1PX 0.18261 0.14624 -0.06724 -0.16013 -0.01303 7 1PY -0.07676 0.11875 -0.13140 -0.21931 0.26203 8 1PZ 0.00001 0.00001 0.00002 0.00004 0.00001 9 3 H 1S 0.06464 0.06348 0.19141 0.07321 0.27381 10 4 C 1S 0.30241 -0.15631 0.46783 0.20698 -0.35752 11 1PX 0.18270 -0.14620 -0.06720 -0.16008 0.01311 12 1PY 0.07667 0.11885 0.13144 0.21938 0.26190 13 1PZ -0.00001 0.00002 0.00002 0.00007 -0.00004 14 5 H 1S 0.06462 -0.06339 0.19139 0.07326 -0.27370 15 6 O 1S 0.48025 0.62731 -0.15200 -0.36161 -0.13936 16 1PX -0.07058 -0.06802 -0.26700 0.16025 -0.40034 17 1PY -0.21668 -0.09026 0.05780 -0.17369 0.06494 18 1PZ 0.00002 0.00002 -0.00001 0.00004 -0.00002 19 7 C 1S 0.32603 0.00006 -0.42043 0.48808 0.00001 20 1PX -0.19671 0.00003 -0.02626 0.12657 -0.00005 21 1PY 0.00001 0.24416 -0.00001 -0.00005 -0.29842 22 1PZ -0.00004 0.00000 0.00003 0.00007 0.00002 23 8 H 1S 0.09987 -0.00002 -0.19040 0.25367 0.00009 24 9 H 1S 0.09985 0.00007 -0.19041 0.25363 -0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63580 -0.58504 -0.58047 -0.50997 1 1 O 1S -0.18851 -0.00035 0.17674 0.08083 0.13998 2 1PX -0.04342 -0.00009 0.44817 -0.36407 0.00726 3 1PY 0.33253 0.00021 -0.02637 -0.12123 -0.33863 4 1PZ -0.00024 0.40550 0.00019 0.00013 -0.00033 5 2 C 1S -0.10188 -0.00028 0.01575 0.19208 0.04050 6 1PX 0.26825 0.00055 -0.32542 -0.33282 0.09691 7 1PY -0.29014 -0.00006 -0.22338 0.13282 -0.42775 8 1PZ -0.00017 0.21984 0.00026 0.00023 -0.00022 9 3 H 1S -0.30206 -0.00041 0.04692 0.33275 -0.26272 10 4 C 1S -0.10193 0.00004 0.01760 -0.19191 0.04039 11 1PX 0.26833 0.00018 -0.32861 0.32965 0.09716 12 1PY 0.29007 -0.00015 0.22218 0.13484 0.42776 13 1PZ -0.00025 0.21987 0.00027 -0.00006 -0.00041 14 5 H 1S -0.30207 0.00008 0.05028 -0.33228 -0.26281 15 6 O 1S -0.18847 -0.00009 0.17748 -0.07920 0.13996 16 1PX -0.04368 -0.00052 0.44455 0.36848 0.00739 17 1PY -0.33246 -0.00010 0.02734 -0.12122 0.33857 18 1PZ -0.00021 0.40544 0.00037 0.00056 0.00003 19 7 C 1S -0.12179 0.00001 -0.15391 -0.00075 -0.07271 20 1PX -0.32923 -0.00022 -0.33043 -0.00162 0.40828 21 1PY 0.00001 -0.00036 -0.00177 0.37331 -0.00006 22 1PZ -0.00037 0.59814 0.00019 0.00047 0.00045 23 8 H 1S -0.18080 0.32919 -0.20725 -0.00089 0.12925 24 9 H 1S -0.18051 -0.32921 -0.20757 -0.00120 0.12881 11 12 13 14 15 O O O O V Eigenvalues -- -0.49668 -0.47090 -0.46540 -0.32463 0.02395 1 1 O 1S -0.19800 -0.00001 -0.00011 -0.00001 0.00017 2 1PX -0.13515 -0.00005 -0.00002 0.00009 0.00008 3 1PY 0.60009 0.00010 0.00060 -0.00006 0.00030 4 1PZ 0.00031 0.30119 -0.67702 0.48941 -0.20233 5 2 C 1S -0.07714 -0.00001 -0.00012 0.00002 0.00016 6 1PX -0.19899 0.00013 0.00001 -0.00001 0.00023 7 1PY 0.03524 -0.00021 0.00012 0.00001 0.00015 8 1PZ -0.00033 0.47676 0.20314 -0.47326 -0.67754 9 3 H 1S 0.08377 -0.00015 0.00001 -0.00004 -0.00012 10 4 C 1S 0.07715 0.00000 0.00011 0.00006 -0.00016 11 1PX 0.19895 0.00035 -0.00008 -0.00017 0.00008 12 1PY 0.03519 0.00033 -0.00016 -0.00008 0.00024 13 1PZ -0.00018 0.47745 -0.20149 -0.47322 0.67756 14 5 H 1S -0.08377 -0.00020 0.00013 -0.00002 0.00025 15 6 O 1S 0.19802 0.00007 0.00004 -0.00002 -0.00018 16 1PX 0.13544 -0.00007 -0.00013 -0.00009 0.00004 17 1PY 0.60008 0.00053 0.00035 0.00005 0.00031 18 1PZ -0.00055 0.29889 0.67807 0.48943 0.20230 19 7 C 1S 0.00000 -0.00007 0.00008 0.00002 -0.00003 20 1PX -0.00003 0.00041 -0.00003 -0.00001 0.00007 21 1PY -0.23909 -0.00002 -0.00016 0.00000 0.00061 22 1PZ 0.00011 -0.41911 -0.00068 -0.13221 0.00000 23 8 H 1S 0.00014 -0.30737 -0.00051 -0.16668 -0.00001 24 9 H 1S -0.00015 0.30752 0.00050 0.16661 -0.00002 16 17 18 19 20 V V V V V Eigenvalues -- 0.04729 0.06921 0.09751 0.14992 0.16279 1 1 O 1S 0.19792 0.16534 -0.02518 -0.03025 0.02510 2 1PX 0.02158 -0.15047 0.40146 0.41754 -0.08876 3 1PY 0.31909 0.41138 0.14675 0.00753 -0.07905 4 1PZ 0.00027 0.00012 0.00005 -0.00005 0.00001 5 2 C 1S 0.10328 -0.14847 0.12624 -0.32213 -0.43217 6 1PX 0.28653 -0.30121 0.35576 -0.33622 0.20725 7 1PY 0.16565 -0.09377 0.10699 -0.05557 0.45092 8 1PZ 0.00054 -0.00003 0.00007 0.00003 -0.00008 9 3 H 1S -0.12351 0.00954 0.13960 0.09863 0.21108 10 4 C 1S -0.10340 -0.14852 0.12632 0.32230 0.43210 11 1PX -0.28643 -0.30095 0.35563 0.33619 -0.20720 12 1PY 0.16584 0.09386 -0.10709 -0.05584 0.45108 13 1PZ -0.00055 0.00009 -0.00023 -0.00005 0.00010 14 5 H 1S 0.12366 0.00960 0.13955 -0.09879 -0.21111 15 6 O 1S -0.19785 0.16541 -0.02515 0.03023 -0.02508 16 1PX -0.02146 -0.15064 0.40152 -0.41740 0.08865 17 1PY 0.31895 -0.41145 -0.14699 0.00765 -0.07909 18 1PZ -0.00032 0.00004 0.00001 -0.00011 0.00005 19 7 C 1S -0.00010 -0.31457 -0.27093 -0.00003 -0.00003 20 1PX 0.00025 0.45213 0.45128 0.00014 -0.00007 21 1PY 0.66800 -0.00020 -0.00022 0.43600 -0.12336 22 1PZ 0.00040 0.00015 0.00011 0.00046 -0.00019 23 8 H 1S -0.00008 0.08626 -0.06829 -0.00028 0.00017 24 9 H 1S 0.00014 0.08630 -0.06842 0.00025 -0.00007 21 22 23 24 V V V V Eigenvalues -- 0.17401 0.18074 0.19875 0.20037 1 1 O 1S -0.03115 0.00000 -0.02849 -0.00145 2 1PX 0.07020 -0.00025 -0.00011 -0.08972 3 1PY -0.00995 -0.00006 -0.06986 -0.05077 4 1PZ -0.00009 -0.07770 0.00000 0.00004 5 2 C 1S -0.00069 -0.00001 0.05598 -0.31170 6 1PX 0.06046 0.00020 -0.29913 0.16972 7 1PY 0.00452 -0.00001 0.40053 -0.30905 8 1PZ 0.00000 0.00878 0.00010 -0.00001 9 3 H 1S 0.04305 0.00016 -0.47558 0.52675 10 4 C 1S -0.00073 -0.00007 -0.06546 -0.30968 11 1PX 0.06052 -0.00019 0.30445 0.16082 12 1PY -0.00461 0.00007 0.40964 0.29648 13 1PZ -0.00003 0.00878 -0.00023 -0.00019 14 5 H 1S 0.04309 -0.00003 0.49151 0.51187 15 6 O 1S -0.03113 0.00005 0.02840 -0.00228 16 1PX 0.07018 0.00020 -0.00265 -0.08978 17 1PY 0.00991 -0.00009 -0.06819 0.05285 18 1PZ -0.00003 -0.07770 -0.00002 0.00001 19 7 C 1S -0.50718 0.00047 0.00115 0.07298 20 1PX -0.38861 0.00017 -0.00057 -0.03507 21 1PY 0.00006 -0.00063 -0.05718 0.00090 22 1PZ 0.00049 0.67015 0.00008 -0.00013 23 8 H 1S 0.53277 -0.51947 -0.00049 -0.02577 24 9 H 1S 0.53371 0.51848 -0.00033 -0.02592 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85905 2 1PX 0.09526 1.24106 3 1PY -0.25528 -0.03585 1.38710 4 1PZ -0.00008 0.00004 -0.00016 1.90605 5 2 C 1S 0.01902 -0.01404 -0.06812 0.00003 1.12105 6 1PX -0.03943 -0.04921 -0.02498 -0.00004 -0.13655 7 1PY -0.03297 -0.05082 0.03682 -0.00001 0.02737 8 1PZ 0.00004 -0.00002 0.00007 -0.27281 0.00001 9 3 H 1S 0.02525 -0.06042 0.04979 0.00000 0.62078 10 4 C 1S 0.08954 -0.38958 0.17396 0.00005 0.34075 11 1PX 0.28314 -0.66084 0.34827 0.00022 -0.01624 12 1PY -0.10419 0.28771 0.00778 -0.00003 0.51351 13 1PZ -0.00007 0.00016 -0.00010 0.27555 -0.00006 14 5 H 1S -0.00829 0.01644 -0.03816 -0.00003 -0.03991 15 6 O 1S 0.02511 0.05278 -0.00375 0.00000 0.08949 16 1PX 0.05278 -0.02846 0.03200 0.00002 -0.38953 17 1PY 0.00372 -0.03192 0.16153 0.00005 -0.17378 18 1PZ 0.00003 0.00005 0.00004 0.06979 -0.00001 19 7 C 1S 0.05910 0.20719 0.33587 0.00007 0.01963 20 1PX -0.15122 -0.17814 -0.51599 -0.00016 -0.00203 21 1PY -0.23504 -0.41456 -0.46004 -0.00016 0.04324 22 1PZ -0.00013 -0.00023 -0.00036 0.10414 -0.00001 23 8 H 1S 0.00113 0.00137 -0.04299 -0.08065 0.02755 24 9 H 1S 0.00114 0.00135 -0.04301 0.08064 0.02760 6 7 8 9 10 6 1PX 0.84535 7 1PY -0.10784 0.97990 8 1PZ 0.00004 0.00000 1.08174 9 3 H 1S -0.51250 0.53960 0.00008 0.81076 10 4 C 1S -0.01643 -0.51345 -0.00008 -0.03992 1.12104 11 1PX 0.16199 0.04155 0.00025 -0.02820 -0.13657 12 1PY -0.04183 -0.57229 0.00016 -0.03265 -0.02734 13 1PZ 0.00007 0.00001 0.91798 0.00003 -0.00001 14 5 H 1S -0.02821 0.03264 0.00007 0.02454 0.62074 15 6 O 1S 0.28317 0.10404 -0.00003 -0.00829 0.01901 16 1PX -0.66116 -0.28740 0.00005 0.01640 -0.01403 17 1PY -0.34805 0.00800 0.00007 0.03817 0.06811 18 1PZ 0.00004 0.00001 0.27549 -0.00003 0.00003 19 7 C 1S 0.04055 0.04781 -0.00003 0.04952 0.01964 20 1PX 0.00980 -0.02948 0.00006 -0.06469 -0.00204 21 1PY -0.07297 -0.01523 0.00008 0.07581 -0.04322 22 1PZ -0.00007 -0.00004 -0.01177 0.00001 -0.00001 23 8 H 1S 0.04459 0.01027 0.00912 -0.00165 0.02758 24 9 H 1S 0.04465 0.01030 -0.00911 -0.00166 0.02759 11 12 13 14 15 11 1PX 0.84549 12 1PY 0.10790 0.97981 13 1PZ 0.00007 0.00000 1.08168 14 5 H 1S -0.51283 -0.53931 0.00031 0.81074 15 6 O 1S -0.03941 0.03298 0.00001 0.02526 1.85908 16 1PX -0.04916 0.05086 0.00004 -0.06043 0.09533 17 1PY 0.02501 0.03679 -0.00005 -0.04977 0.25523 18 1PZ -0.00012 -0.00003 -0.27277 -0.00002 -0.00005 19 7 C 1S 0.04053 -0.04782 -0.00003 0.04952 0.05909 20 1PX 0.00985 0.02945 -0.00001 -0.06474 -0.15111 21 1PY 0.07295 -0.01528 -0.00004 -0.07579 0.23509 22 1PZ 0.00005 0.00000 -0.01177 -0.00006 0.00003 23 8 H 1S 0.04460 -0.01030 0.00911 -0.00165 0.00116 24 9 H 1S 0.04462 -0.01032 -0.00911 -0.00166 0.00112 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.03592 1.38705 18 1PZ -0.00009 0.00011 1.90608 19 7 C 1S 0.20706 -0.33595 0.00009 1.13017 20 1PX -0.17779 0.51588 -0.00007 0.13991 0.87935 21 1PY 0.41448 -0.46042 0.00018 -0.00002 -0.00005 22 1PZ 0.00003 0.00000 0.10414 0.00005 -0.00009 23 8 H 1S 0.00136 0.04299 -0.08070 0.56193 0.39608 24 9 H 1S 0.00140 0.04300 0.08060 0.56189 0.39654 21 22 23 24 21 1PY 0.69039 22 1PZ -0.00013 1.10179 23 8 H 1S -0.00033 0.69570 0.86709 24 9 H 1S 0.00018 -0.69546 -0.05559 0.86706 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.85905 2 1PX 0.00000 1.24106 3 1PY 0.00000 0.00000 1.38710 4 1PZ 0.00000 0.00000 0.00000 1.90605 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12105 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84535 7 1PY 0.00000 0.97990 8 1PZ 0.00000 0.00000 1.08174 9 3 H 1S 0.00000 0.00000 0.00000 0.81076 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.12104 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 0.84549 12 1PY 0.00000 0.97981 13 1PZ 0.00000 0.00000 1.08168 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85908 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24111 17 1PY 0.00000 1.38705 18 1PZ 0.00000 0.00000 1.90608 19 7 C 1S 0.00000 0.00000 0.00000 1.13017 20 1PX 0.00000 0.00000 0.00000 0.00000 0.87935 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 0.69039 22 1PZ 0.00000 1.10179 23 8 H 1S 0.00000 0.00000 0.86709 24 9 H 1S 0.00000 0.00000 0.00000 0.86706 Gross orbital populations: 1 1 1 O 1S 1.85905 2 1PX 1.24106 3 1PY 1.38710 4 1PZ 1.90605 5 2 C 1S 1.12105 6 1PX 0.84535 7 1PY 0.97990 8 1PZ 1.08174 9 3 H 1S 0.81076 10 4 C 1S 1.12104 11 1PX 0.84549 12 1PY 0.97981 13 1PZ 1.08168 14 5 H 1S 0.81074 15 6 O 1S 1.85908 16 1PX 1.24111 17 1PY 1.38705 18 1PZ 1.90608 19 7 C 1S 1.13017 20 1PX 0.87935 21 1PY 0.69039 22 1PZ 1.10179 23 8 H 1S 0.86709 24 9 H 1S 0.86706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028043 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028010 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810740 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393324 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801705 0.000000 0.000000 8 H 0.000000 0.867091 0.000000 9 H 0.000000 0.000000 0.867055 Mulliken charges: 1 1 O -0.393268 2 C -0.028043 3 H 0.189236 4 C -0.028010 5 H 0.189260 6 O -0.393324 7 C 0.198295 8 H 0.132909 9 H 0.132945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393268 2 C 0.161193 4 C 0.161250 6 O -0.393324 7 C 0.464149 APT charges: 1 1 O -0.592768 2 C 0.081381 3 H 0.236790 4 C 0.081465 5 H 0.236828 6 O -0.592788 7 C 0.360991 8 H 0.094029 9 H 0.094076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.592768 2 C 0.318171 4 C 0.318293 6 O -0.592788 7 C 0.549096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3962 Y= -0.0003 Z= 0.0017 Tot= 0.3962 N-N= 1.171036065184D+02 E-N=-1.997894513270D+02 KE=-1.523827945262D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184238 -0.968070 2 O -1.074305 -0.819372 3 O -0.982071 -0.883951 4 O -0.888706 -0.756588 5 O -0.816828 -0.678272 6 O -0.662734 -0.555687 7 O -0.635804 -0.525283 8 O -0.585036 -0.417068 9 O -0.580474 -0.466688 10 O -0.509971 -0.395676 11 O -0.496679 -0.285045 12 O -0.470899 -0.400960 13 O -0.465396 -0.252214 14 O -0.324630 -0.214267 15 V 0.023952 -0.208786 16 V 0.047286 -0.141166 17 V 0.069213 -0.101648 18 V 0.097515 -0.085557 19 V 0.149925 -0.060782 20 V 0.162791 -0.154362 21 V 0.174007 -0.233452 22 V 0.180739 -0.205797 23 V 0.198752 -0.178708 24 V 0.200370 -0.206304 Total kinetic energy from orbitals=-1.523827945262D+01 Exact polarizability: 32.807 0.003 47.205 -0.002 -0.002 11.148 Approx polarizability: 25.494 0.003 38.701 -0.001 -0.002 6.707 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9144 -3.8360 -2.6676 -0.0004 0.0637 0.1290 Low frequencies --- 215.1508 404.6636 695.3086 Diagonal vibrational polarizability: 4.3741671 5.1824309 21.6166808 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 -- 215.1506 404.6636 695.3086 Red. masses -- 2.8352 2.8987 6.8738 Frc consts -- 0.0773 0.2797 1.9580 IR Inten -- 31.2843 0.0000 0.7709 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.20 0.00 0.00 0.15 0.01 0.37 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 1 0.00 0.00 -0.21 0.00 0.00 0.65 0.20 0.34 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 5 1 0.00 0.00 -0.21 0.00 0.00 -0.65 0.20 -0.34 0.00 6 8 0.00 0.00 0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 7 6 0.00 0.00 -0.20 0.00 0.00 0.00 0.28 0.00 0.00 8 1 0.42 0.00 -0.46 0.00 0.06 0.00 0.36 0.00 -0.03 9 1 -0.42 0.00 -0.46 0.00 -0.06 0.00 0.36 0.00 0.03 4 5 6 A A A Frequencies -- 793.3182 797.8779 825.9778 Red. masses -- 1.5055 8.3752 1.1868 Frc consts -- 0.5582 3.1414 0.4770 IR Inten -- 0.0048 5.3932 81.1419 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 1 0.00 0.00 0.70 -0.31 0.30 0.01 0.00 0.00 -0.70 4 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 5 1 0.00 0.00 -0.68 0.31 0.30 -0.01 0.00 0.00 -0.71 6 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 9 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 977.3423 987.7213 1023.0874 Red. masses -- 2.3206 1.4899 1.0389 Frc consts -- 1.3060 0.8564 0.6407 IR Inten -- 78.9630 2.8948 0.0015 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.15 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.42 0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.41 0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 8 -0.01 -0.15 0.00 0.00 0.00 0.05 0.00 0.00 0.03 7 6 0.00 0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 -0.01 0.36 0.00 -0.64 0.00 0.27 0.00 0.71 0.00 9 1 0.01 0.36 0.00 0.64 0.00 0.27 0.00 -0.71 0.00 10 11 12 A A A Frequencies -- 1045.9347 1047.2045 1121.2492 Red. masses -- 2.1341 6.2472 2.4464 Frc consts -- 1.3756 4.0364 1.8121 IR Inten -- 27.2716 57.9343 2.1312 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.06 0.00 0.24 0.07 0.00 -0.04 0.15 0.00 2 6 0.02 0.02 0.00 0.34 0.00 0.00 0.16 -0.01 0.00 3 1 0.46 0.43 0.00 0.38 0.14 0.00 -0.37 -0.53 0.00 4 6 0.03 -0.02 0.00 -0.34 0.00 0.00 0.16 0.01 0.00 5 1 0.46 -0.43 0.00 -0.36 0.12 0.00 -0.37 0.53 0.00 6 8 0.07 -0.07 0.00 -0.24 0.06 0.00 -0.04 -0.15 0.00 7 6 -0.28 0.00 0.00 -0.01 -0.27 0.00 -0.12 0.00 0.00 8 1 -0.24 -0.01 0.02 -0.01 0.35 0.00 -0.15 0.00 0.04 9 1 -0.24 0.00 -0.02 0.00 0.36 0.00 -0.15 0.00 -0.04 13 14 15 A A A Frequencies -- 1181.1783 1197.6999 1284.3970 Red. masses -- 3.2841 1.2761 1.1298 Frc consts -- 2.6996 1.0785 1.0981 IR Inten -- 145.7022 2.6008 3.3631 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 -0.04 -0.05 0.00 0.03 0.00 0.00 2 6 -0.18 0.00 0.00 0.07 0.05 0.00 -0.03 0.00 0.00 3 1 -0.52 -0.35 0.00 -0.40 -0.39 0.00 -0.04 -0.02 0.00 4 6 -0.18 0.00 0.00 -0.07 0.05 0.00 -0.03 0.00 0.00 5 1 -0.52 0.35 0.00 0.40 -0.39 0.00 -0.04 0.02 0.00 6 8 0.21 0.00 0.00 0.04 -0.05 0.00 0.03 0.00 0.00 7 6 -0.15 0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.00 8 1 0.10 0.00 -0.11 0.00 0.42 0.00 -0.57 0.00 0.41 9 1 0.10 0.00 0.11 0.00 0.42 0.00 -0.57 0.00 -0.41 16 17 18 A A A Frequencies -- 1306.9143 1698.9171 2659.7234 Red. masses -- 1.6740 7.5849 1.0965 Frc consts -- 1.6846 12.8987 4.5703 IR Inten -- 27.2641 18.5122 39.0577 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 4 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 5 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 6 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 8 1 0.00 0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.58 9 1 0.00 0.63 0.00 0.02 0.00 -0.02 0.41 0.00 -0.58 19 20 21 A A A Frequencies -- 2697.2607 2770.9039 2784.6935 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4568 4.8662 5.0046 IR Inten -- 32.7991 236.5862 131.3496 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 1 0.02 -0.02 0.00 -0.48 0.50 0.00 0.50 -0.51 0.00 4 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 5 1 0.02 0.02 0.00 0.50 0.51 0.00 0.48 0.50 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 9 1 0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.79835 215.68031 410.94242 X 0.00054 1.00000 -0.00001 Y 1.00000 -0.00054 -0.00003 Z 0.00003 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41682 0.40158 0.21077 Rotational constants (GHZ): 8.68506 8.36767 4.39171 Zero-point vibrational energy 164585.4 (Joules/Mol) 39.33685 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.55 582.22 1000.39 1141.41 1147.97 (Kelvin) 1188.40 1406.18 1421.11 1471.99 1504.86 1506.69 1613.23 1699.45 1723.22 1847.96 1880.36 2444.36 3826.74 3880.75 3986.71 4006.55 Zero-point correction= 0.062687 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067908 Thermal correction to Gibbs Free Energy= 0.035753 Sum of electronic and zero-point Energies= -0.025344 Sum of electronic and thermal Energies= -0.021067 Sum of electronic and thermal Enthalpies= -0.020123 Sum of electronic and thermal Free Energies= -0.052278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.833 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.871 4.511 Vibration 1 0.645 1.818 2.000 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358617D-16 -16.445369 -37.866862 Total V=0 0.244740D+13 12.388705 28.526047 Vib (Bot) 0.307272D-28 -28.512477 -65.652406 Vib (Bot) 1 0.921224D+00 -0.035635 -0.082052 Vib (Bot) 2 0.438947D+00 -0.357588 -0.823376 Vib (V=0) 0.209699D+01 0.321597 0.740503 Vib (V=0) 1 0.154817D+01 0.189818 0.437072 Vib (V=0) 2 0.116534D+01 0.066452 0.153011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485806D+05 4.686463 10.790980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012695 -0.000017453 -0.000011255 2 6 -0.000056244 -0.000045580 0.000023985 3 1 0.000052009 -0.000030757 -0.000007374 4 6 0.000055287 0.000043552 0.000013593 5 1 -0.000032649 0.000002837 -0.000023174 6 8 -0.000006543 0.000058282 0.000020941 7 6 0.000062837 -0.000018901 -0.000041463 8 1 -0.000037854 -0.000032110 0.000053560 9 1 -0.000024147 0.000040130 -0.000028813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062837 RMS 0.000036067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065444 RMS 0.000025355 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 --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07578 0.07802 0.08288 0.08824 0.09278 Eigenvalues --- 0.18556 0.23976 0.25107 0.25624 0.27009 Eigenvalues --- 0.27875 0.30408 0.33113 0.34812 0.43316 Eigenvalues --- 0.69006 Angle between quadratic step and forces= 55.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037491 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65103 0.00001 0.00000 0.00008 0.00008 2.65111 R2 2.75665 -0.00001 0.00000 -0.00010 -0.00010 2.75655 R3 2.01872 0.00006 0.00000 0.00020 0.00020 2.01892 R4 2.54259 0.00005 0.00000 0.00007 0.00007 2.54266 R5 2.65117 0.00000 0.00000 -0.00006 -0.00006 2.65111 R6 2.01901 -0.00002 0.00000 -0.00009 -0.00009 2.01892 R7 2.75667 -0.00002 0.00000 -0.00012 -0.00012 2.75655 R8 2.07371 0.00007 0.00000 0.00027 0.00027 2.07398 R9 2.07383 0.00004 0.00000 0.00014 0.00014 2.07398 A1 1.85490 0.00002 0.00000 0.00006 0.00006 1.85496 A2 2.38557 -0.00001 0.00000 -0.00016 -0.00016 2.38541 A3 1.96704 0.00003 0.00000 0.00020 0.00020 1.96725 A4 1.93057 -0.00002 0.00000 -0.00004 -0.00004 1.93053 A5 1.93061 -0.00001 0.00000 -0.00009 -0.00009 1.93053 A6 1.96752 -0.00002 0.00000 -0.00027 -0.00027 1.96725 A7 2.38505 0.00003 0.00000 0.00036 0.00036 2.38541 A8 1.85486 0.00003 0.00000 0.00010 0.00010 1.85496 A9 1.85383 -0.00001 0.00000 -0.00004 -0.00004 1.85380 A10 1.89189 0.00003 0.00000 0.00034 0.00034 1.89223 A11 1.89254 -0.00003 0.00000 -0.00031 -0.00031 1.89223 A12 1.89256 -0.00003 0.00000 -0.00033 -0.00033 1.89223 A13 1.89176 0.00004 0.00000 0.00047 0.00047 1.89223 A14 2.03332 0.00000 0.00000 -0.00012 -0.00012 2.03320 D1 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D2 -3.14068 -0.00002 0.00000 -0.00092 -0.00092 -3.14159 D3 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D4 2.03012 -0.00001 0.00000 0.00030 0.00030 2.03041 D5 -2.03058 -0.00002 0.00000 0.00017 0.00017 -2.03041 D6 -3.14155 -0.00001 0.00000 -0.00005 -0.00005 3.14159 D7 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D8 -0.00023 0.00002 0.00000 0.00023 0.00023 0.00000 D9 3.14078 0.00002 0.00000 0.00081 0.00081 3.14159 D10 3.14127 0.00001 0.00000 0.00033 0.00033 -3.14159 D11 -0.00012 -0.00001 0.00000 0.00012 0.00012 0.00000 D12 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D13 -2.02979 -0.00002 0.00000 -0.00062 -0.00062 -2.03041 D14 2.03097 -0.00002 0.00000 -0.00056 -0.00056 2.03041 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-9.247315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4029 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4588 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0683 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.3455 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4029 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(6,7) 1.4588 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0974 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! A1 A(4,1,7) 106.278 -DE/DX = 0.0 ! ! A2 A(3,2,4) 136.6833 -DE/DX = 0.0 ! ! A3 A(3,2,6) 112.7032 -DE/DX = 0.0 ! ! A4 A(4,2,6) 110.6134 -DE/DX = 0.0 ! ! A5 A(1,4,2) 110.616 -DE/DX = 0.0 ! ! A6 A(1,4,5) 112.7305 -DE/DX = 0.0 ! ! A7 A(2,4,5) 136.6535 -DE/DX = 0.0 ! ! A8 A(2,6,7) 106.2757 -DE/DX = 0.0 ! ! A9 A(1,7,6) 106.2169 -DE/DX = 0.0 ! ! A10 A(1,7,8) 108.3971 -DE/DX = 0.0 ! ! A11 A(1,7,9) 108.4346 -DE/DX = 0.0 ! ! A12 A(6,7,8) 108.4357 -DE/DX = 0.0 ! ! A13 A(6,7,9) 108.3899 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5004 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 0.0275 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) -179.9475 -DE/DX = 0.0 ! ! D3 D(4,1,7,6) -0.0307 -DE/DX = 0.0 ! ! D4 D(4,1,7,8) 116.3171 -DE/DX = 0.0 ! ! D5 D(4,1,7,9) -116.3435 -DE/DX = 0.0 ! ! D6 D(3,2,4,1) 180.0026 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) -0.031 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) -0.013 -DE/DX = 0.0 ! ! D9 D(6,2,4,5) 179.9534 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) -180.0188 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0071 -DE/DX = 0.0 ! ! D12 D(2,6,7,1) 0.0233 -DE/DX = 0.0 ! ! D13 D(2,6,7,8) -116.2984 -DE/DX = 0.0 ! ! D14 D(2,6,7,9) 116.3662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-140-3-4\Freq\RPM6\ZDO\C3H4O2\SCAN-USER-1\19-Oct-2017\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\Title Ca rd Required\\0,1\O,-0.307363,1.166732,-0.000255\C,1.005365,-0.672915,- 0.000037\H,1.738097,-1.450271,0.000127\C,1.005583,0.672566,0.000013\H, 1.739077,1.449414,0.000632\O,-0.307834,-1.166622,-0.000043\C,-1.183296 ,0.000239,0.000183\H,-1.760449,0.000881,0.933508\H,-1.761064,-0.000235 ,-0.932837\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0880313\RMSD=3.08 7e-10\RMSF=3.607e-05\ZeroPoint=0.0626873\Thermal=0.0669642\Dipole=0.15 58877,0.0000993,0.000656\DipoleDeriv=-0.9219424,0.5457708,0.0000143,-0 .1068985,-0.5395685,-0.0000314,0.0000356,0.0002585,-0.3167937,0.354777 9,0.7809104,-0.000117,0.520102,0.0160863,-0.0000274,-0.0001161,-0.0000 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 15:00:32 2017.