Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6584. 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: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 C 1.18357 0.0002 0.00001 H 1.76032 0.00002 0.93366 H 1.76031 0.00008 -0.93365 O 0.3075 1.1666 0.00005 O 0.3076 -1.16667 -0.00002 C -1.00561 0.67259 -0.00001 H -1.73856 1.44999 -0.00002 C -1.00527 -0.67281 -0.00002 H -1.73897 -1.44941 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 estimate D2E/DX2 ! ! R2 R(1,3) 1.0974 estimate D2E/DX2 ! ! R3 R(1,4) 1.4588 estimate D2E/DX2 ! ! R4 R(1,5) 1.4591 estimate D2E/DX2 ! ! R5 R(4,6) 1.403 estimate D2E/DX2 ! ! R6 R(5,8) 1.4027 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3454 estimate D2E/DX2 ! ! R9 R(8,9) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.5904 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4044 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.3855 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4044 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.3857 estimate D2E/DX2 ! ! A6 A(4,1,5) 106.1946 estimate D2E/DX2 ! ! A7 A(1,4,6) 106.2924 estimate D2E/DX2 ! ! A8 A(1,5,8) 106.2812 estimate D2E/DX2 ! ! A9 A(4,6,7) 112.6968 estimate D2E/DX2 ! ! A10 A(4,6,8) 110.6025 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.7006 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.6291 estimate D2E/DX2 ! ! A13 A(5,8,9) 112.7585 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.6123 estimate D2E/DX2 ! ! D1 D(2,1,4,6) -116.2834 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 116.2799 estimate D2E/DX2 ! ! D3 D(5,1,4,6) -0.0018 estimate D2E/DX2 ! ! D4 D(2,1,5,8) 116.295 estimate D2E/DX2 ! ! D5 D(3,1,5,8) -116.2937 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 0.0007 estimate D2E/DX2 ! ! D7 D(1,4,6,7) -179.998 estimate D2E/DX2 ! ! D8 D(1,4,6,8) 0.0024 estimate D2E/DX2 ! ! D9 D(1,5,8,6) 0.0008 estimate D2E/DX2 ! ! D10 D(1,5,8,9) 179.9992 estimate D2E/DX2 ! ! D11 D(4,6,8,5) -0.0021 estimate D2E/DX2 ! ! D12 D(4,6,8,9) -179.9999 estimate D2E/DX2 ! ! D13 D(7,6,8,5) 179.9985 estimate D2E/DX2 ! ! D14 D(7,6,8,9) 0.0007 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 6 0 1.183569 0.000195 0.000007 2 1 0 1.760318 0.000022 0.933660 3 1 0 1.760311 0.000080 -0.933650 4 8 0 0.307499 1.166602 0.000046 5 8 0 0.307602 -1.166665 -0.000024 6 6 0 -1.005615 0.672585 -0.000006 7 1 0 -1.738559 1.449985 -0.000017 8 6 0 -1.005271 -0.672810 -0.000019 9 1 0 -1.738968 -1.449405 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097428 0.000000 3 H 1.097427 1.867310 0.000000 4 O 1.458768 2.084041 2.084040 0.000000 5 O 1.459068 2.084060 2.084062 2.333267 0.000000 6 C 2.290117 2.995740 2.995714 1.402969 2.259951 7 H 3.262012 3.900806 3.900767 2.065589 3.321691 8 C 2.289969 2.995487 2.995479 2.259823 1.402686 9 H 3.262294 3.900982 3.900969 3.321373 2.066008 6 7 8 9 6 C 0.000000 7 H 1.068437 0.000000 8 C 1.345395 2.245878 0.000000 9 H 2.245139 2.899390 1.068368 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 6 0 -1.183569 -0.000194 0.000007 2 1 0 -1.760318 -0.000021 0.933660 3 1 0 -1.760311 -0.000079 -0.933650 4 8 0 -0.307499 -1.166602 0.000046 5 8 0 -0.307601 1.166665 -0.000024 6 6 0 1.005615 -0.672586 -0.000006 7 1 0 1.738559 -1.449986 -0.000017 8 6 0 1.005272 0.672809 -0.000019 9 1 0 1.738969 1.449404 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842800 8.3681787 4.3917927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236620871711 -0.000367534479 0.000012879975 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 H2 Shell 2 S 6 bf 5 - 5 -3.326518528971 -0.000040094556 1.764361353123 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 H3 Shell 3 S 6 bf 6 - 6 -3.326505300940 -0.000149698678 -1.764343152076 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 O4 Shell 4 SP 6 bf 7 - 10 -0.581089544657 -2.204558109731 0.000086579295 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 O5 Shell 5 SP 6 bf 11 - 14 -0.581282093676 2.204677515260 -0.000045701535 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 C6 Shell 6 SP 6 bf 15 - 18 1.900336739698 -1.271002452510 -0.000011686464 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 H7 Shell 7 S 6 bf 19 - 19 3.285399473168 -2.740076205613 -0.000032473452 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 C8 Shell 8 SP 6 bf 20 - 23 1.899687880631 1.271425638352 -0.000036252904 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 H9 Shell 9 S 6 bf 24 - 24 3.286174971700 2.738976846447 -0.000102393319 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 117.1033653287 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) = -0.880310316438E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -- -1.18421 -1.07425 -0.98206 -0.88869 -0.81678 Alpha occ. eigenvalues -- -0.66268 -0.63586 -0.58503 -0.58044 -0.50991 Alpha occ. eigenvalues -- -0.49664 -0.47096 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02398 0.04724 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16283 0.17392 0.18078 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18421 -1.07425 -0.98206 -0.88869 -0.81678 1 1 C 1S 0.32590 0.00032 -0.42037 0.48824 0.00009 2 1PX 0.19669 0.00013 0.02606 -0.12642 -0.00005 3 1PY 0.00000 -0.24400 -0.00002 0.00012 0.29844 4 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 5 2 H 1S 0.09986 0.00009 -0.19032 0.25365 0.00008 6 3 H 1S 0.09986 0.00009 -0.19032 0.25365 0.00008 7 4 O 1S 0.48022 0.62733 -0.15195 -0.36164 -0.13949 8 1PX 0.07050 0.06794 0.26703 -0.16044 0.40041 9 1PY 0.21669 0.09031 -0.05772 0.17368 -0.06473 10 1PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 11 5 O 1S 0.48045 -0.62718 -0.15231 -0.36138 0.13952 12 1PX 0.07071 -0.06824 0.26691 -0.16036 -0.40037 13 1PY -0.21669 0.09010 0.05772 -0.17372 -0.06491 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.30236 0.15640 0.46788 0.20677 0.35753 16 1PX -0.18262 -0.14621 0.06716 0.16005 0.01304 17 1PY 0.07677 -0.11880 0.13146 0.21941 -0.26194 18 1PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 19 7 H 1S 0.06461 0.06346 0.19135 0.07305 0.27376 20 8 C 1S 0.30256 -0.15646 0.46781 0.20692 -0.35740 21 1PX -0.18273 0.14629 0.06744 0.16018 -0.01317 22 1PY -0.07670 -0.11890 -0.13151 -0.21928 -0.26196 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 24 9 H 1S 0.06466 -0.06343 0.19144 0.07334 -0.27367 6 7 8 9 10 O O O O O Eigenvalues -- -0.66268 -0.63586 -0.58503 -0.58044 -0.50991 1 1 C 1S 0.12191 0.00000 0.15411 0.00093 0.07253 2 1PX -0.32900 0.00000 -0.33056 -0.00229 0.40838 3 1PY -0.00006 0.00002 -0.00227 0.37326 0.00015 4 1PZ -0.00001 0.59822 0.00001 -0.00002 0.00001 5 2 H 1S 0.18053 0.32937 0.20744 0.00140 -0.12902 6 3 H 1S 0.18054 -0.32938 0.20743 0.00141 -0.12904 7 4 O 1S 0.18848 0.00001 -0.17739 0.07895 -0.14002 8 1PX -0.04366 0.00000 0.44386 0.36918 0.00751 9 1PY -0.33245 0.00001 0.02733 -0.12098 0.33889 10 1PZ 0.00000 0.40534 0.00000 0.00000 -0.00004 11 5 O 1S 0.18852 0.00001 -0.17683 -0.08081 -0.13988 12 1PX -0.04369 -0.00002 0.44878 -0.36339 0.00717 13 1PY 0.33251 0.00001 -0.02621 -0.12112 -0.33851 14 1PZ -0.00001 0.40530 0.00002 0.00000 0.00003 15 6 C 1S 0.10192 0.00000 -0.01553 -0.19222 -0.04052 16 1PX 0.26841 0.00002 -0.32467 -0.33344 0.09680 17 1PY -0.29007 0.00001 -0.22375 0.13257 -0.42763 18 1PZ -0.00001 0.21973 0.00002 0.00002 -0.00001 19 7 H 1S 0.30211 0.00000 -0.04629 -0.33299 0.26256 20 8 C 1S 0.10186 0.00001 -0.01775 0.19176 -0.04032 21 1PX 0.26847 0.00002 -0.32909 0.32913 0.09717 22 1PY 0.29012 0.00000 0.22201 0.13513 0.42774 23 1PZ -0.00001 0.21980 0.00001 0.00000 -0.00001 24 9 H 1S 0.30213 0.00001 -0.05074 0.33214 0.26288 11 12 13 14 15 O O O O V Eigenvalues -- -0.49664 -0.47096 -0.46539 -0.32462 0.02398 1 1 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 2 1PX -0.00024 0.00001 0.00001 0.00000 0.00000 3 1PY -0.23919 -0.00002 -0.00001 0.00000 0.00002 4 1PZ 0.00001 -0.41893 -0.00312 -0.13210 0.00001 5 2 H 1S 0.00013 -0.30736 -0.00235 -0.16652 0.00000 6 3 H 1S 0.00012 0.30735 0.00234 0.16652 0.00000 7 4 O 1S -0.19802 0.00000 -0.00001 0.00000 0.00001 8 1PX 0.13536 0.00000 0.00002 0.00001 -0.00001 9 1PY 0.60005 0.00002 0.00005 0.00002 0.00001 10 1PZ -0.00004 0.29517 0.67979 0.48942 0.20223 11 5 O 1S 0.19795 0.00000 0.00000 0.00000 -0.00001 12 1PX -0.13492 0.00000 0.00000 0.00000 -0.00001 13 1PY 0.60026 0.00001 -0.00001 0.00002 0.00001 14 1PZ 0.00000 0.30532 -0.67526 0.48943 -0.20243 15 6 C 1S 0.07718 0.00000 0.00000 0.00000 0.00000 16 1PX -0.19910 0.00002 0.00001 -0.00001 -0.00002 17 1PY 0.03525 0.00000 -0.00001 0.00000 -0.00001 18 1PZ 0.00000 0.47555 0.20587 -0.47340 -0.67750 19 7 H 1S -0.08383 0.00001 0.00001 0.00000 0.00001 20 8 C 1S -0.07720 0.00000 -0.00001 -0.00001 0.00001 21 1PX 0.19864 0.00001 0.00000 -0.00001 -0.00001 22 1PY 0.03512 0.00001 0.00001 -0.00001 0.00002 23 1PZ 0.00000 0.47861 -0.19877 -0.47319 0.67759 24 9 H 1S 0.08354 0.00000 0.00001 0.00000 -0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.04724 0.06922 0.09753 0.14994 0.16283 1 1 C 1S 0.00028 0.31462 0.27033 -0.00014 0.00027 2 1PX 0.00060 0.45278 0.45105 -0.00016 -0.00034 3 1PY 0.66819 -0.00005 -0.00058 0.43590 -0.12294 4 1PZ -0.00002 0.00000 0.00000 -0.00001 0.00000 5 2 H 1S 0.00007 -0.08612 0.06861 0.00000 -0.00038 6 3 H 1S 0.00006 -0.08612 0.06860 0.00000 -0.00039 7 4 O 1S 0.19784 -0.16546 0.02511 -0.03029 0.02505 8 1PX -0.02143 -0.15019 0.40161 -0.41755 0.08816 9 1PY 0.31866 -0.41167 -0.14676 0.00762 -0.07897 10 1PZ -0.00003 0.00002 0.00000 0.00001 0.00000 11 5 O 1S -0.19787 -0.16527 0.02557 0.03044 -0.02515 12 1PX 0.02194 -0.15009 0.40163 0.41752 -0.08857 13 1PY 0.31932 0.41137 0.14607 0.00746 -0.07907 14 1PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 15 6 C 1S -0.10327 0.14836 -0.12603 0.32183 0.43279 16 1PX 0.28664 -0.30105 0.35578 -0.33641 0.20689 17 1PY 0.16579 -0.09385 0.10710 -0.05625 0.45056 18 1PZ 0.00002 0.00002 -0.00002 0.00001 -0.00001 19 7 H 1S 0.12339 -0.00968 -0.13986 -0.09865 -0.21164 20 8 C 1S 0.10332 0.14848 -0.12679 -0.32202 -0.43198 21 1PX -0.28600 -0.30041 0.35613 0.33629 -0.20710 22 1PY 0.16564 0.09362 -0.10717 -0.05628 0.45134 23 1PZ -0.00002 -0.00001 0.00001 0.00000 0.00000 24 9 H 1S -0.12383 -0.00980 -0.13934 0.09879 0.21073 21 22 23 24 V V V V Eigenvalues -- 0.17392 0.18078 0.19875 0.20036 1 1 C 1S -0.50738 0.00000 0.00053 0.07296 2 1PX 0.38816 0.00000 0.00025 0.03520 3 1PY -0.00016 0.00002 0.05710 -0.00048 4 1PZ 0.00000 0.67020 0.00000 0.00001 5 2 H 1S 0.53329 -0.51895 -0.00020 -0.02580 6 3 H 1S 0.53330 0.51895 -0.00020 -0.02579 7 4 O 1S -0.03112 0.00000 0.02842 -0.00204 8 1PX -0.07023 0.00000 0.00196 0.08987 9 1PY -0.00990 0.00000 0.06860 -0.05236 10 1PZ 0.00000 -0.07767 0.00000 0.00000 11 5 O 1S -0.03113 0.00000 -0.02852 -0.00172 12 1PX -0.07033 0.00000 -0.00079 0.08969 13 1PY 0.00976 0.00000 0.06950 0.05135 14 1PZ 0.00000 -0.07758 0.00000 0.00000 15 6 C 1S -0.00037 0.00001 0.05842 -0.31081 16 1PX -0.06041 0.00001 0.30066 -0.16714 17 1PY -0.00432 0.00000 -0.40300 0.30612 18 1PZ 0.00000 0.00879 0.00000 0.00000 19 7 H 1S 0.04291 -0.00001 -0.47984 0.52264 20 8 C 1S -0.00094 0.00000 -0.06275 -0.31063 21 1PX -0.06067 0.00000 -0.30324 -0.16349 22 1PY 0.00491 0.00001 -0.40720 -0.29943 23 1PZ 0.00000 0.00877 0.00001 0.00001 24 9 H 1S 0.04321 0.00000 0.48724 0.51607 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13036 2 1PX -0.14002 0.87928 3 1PY 0.00001 -0.00006 0.69028 4 1PZ 0.00000 0.00000 0.00001 1.10166 5 2 H 1S 0.56203 -0.39610 0.00008 0.69560 0.86699 6 3 H 1S 0.56203 -0.39609 0.00004 -0.69561 -0.05577 7 4 O 1S 0.05909 0.15124 -0.23507 0.00001 0.00115 8 1PX -0.20716 -0.17814 0.41464 -0.00001 -0.00136 9 1PY 0.33577 0.51609 -0.46001 0.00002 -0.04299 10 1PZ -0.00001 -0.00002 0.00002 0.10411 -0.08061 11 5 O 1S 0.05900 0.15113 0.23496 -0.00001 0.00113 12 1PX -0.20700 -0.17806 -0.41449 0.00001 -0.00140 13 1PY -0.33562 -0.51595 -0.46035 0.00001 0.04297 14 1PZ 0.00001 0.00001 0.00002 0.10400 -0.08053 15 6 C 1S 0.01962 0.00200 -0.04326 0.00000 0.02757 16 1PX -0.04053 0.00987 -0.07304 0.00000 -0.04462 17 1PY -0.04783 -0.02953 -0.01530 0.00000 -0.01030 18 1PZ 0.00000 0.00000 0.00000 -0.01176 0.00912 19 7 H 1S 0.04951 0.06474 -0.07579 0.00000 -0.00165 20 8 C 1S 0.01965 0.00202 0.04319 0.00000 0.02758 21 1PX -0.04054 0.00985 0.07295 0.00000 -0.04458 22 1PY 0.04780 0.02947 -0.01522 0.00000 0.01030 23 1PZ 0.00000 0.00000 -0.00001 -0.01177 0.00911 24 9 H 1S 0.04950 0.06478 0.07587 0.00000 -0.00165 6 7 8 9 10 6 3 H 1S 0.86699 7 4 O 1S 0.00115 1.85905 8 1PX -0.00136 -0.09522 1.24111 9 1PY -0.04298 -0.25526 0.03592 1.38721 10 1PZ 0.08062 0.00002 0.00001 0.00003 1.90614 11 5 O 1S 0.00113 0.02510 -0.05276 -0.00379 0.00000 12 1PX -0.00139 -0.05276 -0.02845 -0.03192 0.00001 13 1PY 0.04298 0.00372 0.03197 0.16150 0.00000 14 1PZ 0.08053 0.00000 0.00000 0.00000 0.06982 15 6 C 1S 0.02757 0.08949 0.38940 0.17386 -0.00002 16 1PX -0.04462 -0.28319 -0.66096 -0.34826 0.00004 17 1PY -0.01030 -0.10413 -0.28758 0.00779 0.00002 18 1PZ -0.00911 0.00001 0.00003 0.00002 0.27539 19 7 H 1S -0.00165 -0.00830 -0.01637 -0.03817 0.00000 20 8 C 1S 0.02758 0.01900 0.01406 -0.06807 0.00000 21 1PX -0.04458 0.03941 -0.04915 0.02492 -0.00001 22 1PY 0.01030 -0.03296 0.05083 0.03682 0.00000 23 1PZ -0.00911 0.00000 -0.00001 -0.00001 -0.27270 24 9 H 1S -0.00165 0.02528 0.06042 0.04978 0.00000 11 12 13 14 15 11 5 O 1S 1.85907 12 1PX -0.09545 1.24105 13 1PY 0.25519 -0.03582 1.38721 14 1PZ -0.00001 0.00000 0.00001 1.90601 15 6 C 1S 0.01904 0.01402 0.06815 0.00000 1.12110 16 1PX 0.03943 -0.04921 -0.02503 -0.00001 0.13659 17 1PY 0.03300 -0.05084 0.03680 0.00000 -0.02734 18 1PZ 0.00000 0.00000 -0.00001 -0.27292 -0.00001 19 7 H 1S 0.02524 0.06044 -0.04979 0.00000 0.62076 20 8 C 1S 0.08962 0.38976 -0.17397 0.00000 0.34075 21 1PX -0.28321 -0.66088 0.34813 0.00000 0.01639 22 1PY 0.10416 0.28763 0.00797 0.00001 -0.51358 23 1PZ 0.00000 0.00000 0.00000 0.27568 0.00000 24 9 H 1S -0.00828 -0.01648 0.03813 0.00000 -0.03989 16 17 18 19 20 16 1PX 0.84534 17 1PY -0.10791 0.97986 18 1PZ 0.00001 0.00000 1.08184 19 7 H 1S 0.51258 -0.53951 0.00000 0.81071 20 8 C 1S 0.01626 0.51340 0.00000 -0.03992 1.12094 21 1PX 0.16199 0.04178 0.00001 0.02817 0.13654 22 1PY -0.04160 -0.57228 0.00002 0.03269 0.02737 23 1PZ 0.00002 0.00002 0.91797 0.00000 0.00000 24 9 H 1S 0.02826 -0.03257 0.00000 0.02454 0.62070 21 22 23 24 21 1PX 0.84555 22 1PY 0.10784 0.97988 23 1PZ 0.00000 0.00000 1.08160 24 9 H 1S 0.51286 0.53933 -0.00002 0.81077 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13036 2 1PX 0.00000 0.87928 3 1PY 0.00000 0.00000 0.69028 4 1PZ 0.00000 0.00000 0.00000 1.10166 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86699 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 3 H 1S 0.86699 7 4 O 1S 0.00000 1.85905 8 1PX 0.00000 0.00000 1.24111 9 1PY 0.00000 0.00000 0.00000 1.38721 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.90614 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 5 O 1S 1.85907 12 1PX 0.00000 1.24105 13 1PY 0.00000 0.00000 1.38721 14 1PZ 0.00000 0.00000 0.00000 1.90601 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12110 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 0.84534 17 1PY 0.00000 0.97986 18 1PZ 0.00000 0.00000 1.08184 19 7 H 1S 0.00000 0.00000 0.00000 0.81071 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.12094 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 1PX 0.84555 22 1PY 0.00000 0.97988 23 1PZ 0.00000 0.00000 1.08160 24 9 H 1S 0.00000 0.00000 0.00000 0.81077 Gross orbital populations: 1 1 1 C 1S 1.13036 2 1PX 0.87928 3 1PY 0.69028 4 1PZ 1.10166 5 2 H 1S 0.86699 6 3 H 1S 0.86699 7 4 O 1S 1.85905 8 1PX 1.24111 9 1PY 1.38721 10 1PZ 1.90614 11 5 O 1S 1.85907 12 1PX 1.24105 13 1PY 1.38721 14 1PZ 1.90601 15 6 C 1S 1.12110 16 1PX 0.84534 17 1PY 0.97986 18 1PZ 1.08184 19 7 H 1S 0.81071 20 8 C 1S 1.12094 21 1PX 0.84555 22 1PY 0.97988 23 1PZ 1.08160 24 9 H 1S 0.81077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801581 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866989 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866990 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393502 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810713 0.000000 0.000000 8 C 0.000000 4.027965 0.000000 9 H 0.000000 0.000000 0.810775 Mulliken charges: 1 1 C 0.198419 2 H 0.133011 3 H 0.133010 4 O -0.393502 5 O -0.393346 6 C -0.028139 7 H 0.189287 8 C -0.027965 9 H 0.189225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464439 4 O -0.393502 5 O -0.393346 6 C 0.161148 8 C 0.161260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3953 Y= 0.0000 Z= -0.0001 Tot= 0.3953 N-N= 1.171033653287D+02 E-N=-1.997896543484D+02 KE=-1.523807712384D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184206 -0.968066 2 O -1.074252 -0.819350 3 O -0.982065 -0.883934 4 O -0.888689 -0.756569 5 O -0.816782 -0.678223 6 O -0.662685 -0.555654 7 O -0.635861 -0.525403 8 O -0.585031 -0.417084 9 O -0.580438 -0.466697 10 O -0.509905 -0.395610 11 O -0.496641 -0.285012 12 O -0.470962 -0.400955 13 O -0.465391 -0.252229 14 O -0.324623 -0.214255 15 V 0.023983 -0.208769 16 V 0.047243 -0.141225 17 V 0.069220 -0.101662 18 V 0.097533 -0.085548 19 V 0.149941 -0.060708 20 V 0.162830 -0.154440 21 V 0.173918 -0.233539 22 V 0.180784 -0.205764 23 V 0.198751 -0.178689 24 V 0.200365 -0.206314 Total kinetic energy from orbitals=-1.523807712384D+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 6 -0.000310121 -0.000086684 0.000000704 2 1 0.000080916 0.000008462 -0.000034251 3 1 0.000081098 0.000007917 0.000034103 4 8 0.000047352 0.000018560 -0.000001178 5 8 0.000143171 0.000035745 0.000000760 6 6 0.000075402 0.000209070 0.000001493 7 1 0.000009051 -0.000043965 0.000000507 8 6 -0.000168194 -0.000086077 -0.000002660 9 1 0.000041323 -0.000063028 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310121 RMS 0.000093581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166447 RMS 0.000048381 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 --- 0.01060 0.02021 0.02412 0.02643 0.07761 Eigenvalues --- 0.10081 0.11294 0.11668 0.16000 0.16000 Eigenvalues --- 0.22530 0.23579 0.33968 0.33968 0.35143 Eigenvalues --- 0.36223 0.37428 0.37437 0.42884 0.44658 Eigenvalues --- 0.53548 RFO step: Lambda=-4.01470461D-07 EMin= 1.05990028D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020895 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07384 0.00001 0.00000 0.00004 0.00004 2.07388 R2 2.07384 0.00001 0.00000 0.00004 0.00004 2.07388 R3 2.75667 -0.00002 0.00000 -0.00010 -0.00010 2.75657 R4 2.75724 -0.00010 0.00000 -0.00030 -0.00030 2.75694 R5 2.65123 -0.00001 0.00000 -0.00001 -0.00001 2.65122 R6 2.65069 0.00006 0.00000 0.00014 0.00014 2.65083 R7 2.01905 -0.00004 0.00000 -0.00010 -0.00010 2.01895 R8 2.54243 0.00017 0.00000 0.00033 0.00033 2.54276 R9 2.01892 0.00002 0.00000 0.00005 0.00005 2.01897 A1 2.03489 -0.00009 0.00000 -0.00090 -0.00090 2.03398 A2 1.89201 0.00000 0.00000 0.00010 0.00010 1.89212 A3 1.89168 0.00001 0.00000 0.00023 0.00023 1.89192 A4 1.89201 0.00000 0.00000 0.00011 0.00011 1.89212 A5 1.89169 0.00001 0.00000 0.00023 0.00022 1.89191 A6 1.85345 0.00009 0.00000 0.00034 0.00034 1.85379 A7 1.85515 -0.00003 0.00000 -0.00021 -0.00021 1.85494 A8 1.85496 0.00000 0.00000 -0.00007 -0.00007 1.85488 A9 1.96693 0.00002 0.00000 0.00010 0.00010 1.96703 A10 1.93038 0.00000 0.00000 0.00010 0.00010 1.93048 A11 2.38588 -0.00003 0.00000 -0.00020 -0.00020 2.38568 A12 1.93084 -0.00006 0.00000 -0.00016 -0.00016 1.93069 A13 1.96801 -0.00005 0.00000 -0.00038 -0.00038 1.96762 A14 2.38433 0.00010 0.00000 0.00054 0.00054 2.38488 D1 -2.02953 -0.00006 0.00000 -0.00047 -0.00047 -2.03000 D2 2.02947 0.00006 0.00000 0.00051 0.00051 2.02998 D3 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D4 2.02973 0.00005 0.00000 0.00041 0.00041 2.03014 D5 -2.02971 -0.00005 0.00000 -0.00041 -0.00041 -2.03012 D6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.007547D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4591 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.403 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4027 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3454 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5904 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.4044 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.3855 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4044 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3857 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.1946 -DE/DX = 0.0001 ! ! A7 A(1,4,6) 106.2924 -DE/DX = 0.0 ! ! A8 A(1,5,8) 106.2812 -DE/DX = 0.0 ! ! A9 A(4,6,7) 112.6968 -DE/DX = 0.0 ! ! A10 A(4,6,8) 110.6025 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.7006 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.6291 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 112.7585 -DE/DX = 0.0 ! ! A14 A(6,8,9) 136.6123 -DE/DX = 0.0001 ! ! D1 D(2,1,4,6) -116.2834 -DE/DX = -0.0001 ! ! D2 D(3,1,4,6) 116.2799 -DE/DX = 0.0001 ! ! D3 D(5,1,4,6) -0.0018 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 116.295 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -116.2937 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 0.0007 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -179.998 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 0.0024 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0008 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 179.9992 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) -0.0021 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) 180.0001 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183569 0.000195 0.000007 2 1 0 1.760318 0.000022 0.933660 3 1 0 1.760311 0.000080 -0.933650 4 8 0 0.307499 1.166602 0.000046 5 8 0 0.307602 -1.166665 -0.000024 6 6 0 -1.005615 0.672585 -0.000006 7 1 0 -1.738559 1.449985 -0.000017 8 6 0 -1.005271 -0.672810 -0.000019 9 1 0 -1.738968 -1.449405 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097428 0.000000 3 H 1.097427 1.867310 0.000000 4 O 1.458768 2.084041 2.084040 0.000000 5 O 1.459068 2.084060 2.084062 2.333267 0.000000 6 C 2.290117 2.995740 2.995714 1.402969 2.259951 7 H 3.262012 3.900806 3.900767 2.065589 3.321691 8 C 2.289969 2.995487 2.995479 2.259823 1.402686 9 H 3.262294 3.900982 3.900969 3.321373 2.066008 6 7 8 9 6 C 0.000000 7 H 1.068437 0.000000 8 C 1.345395 2.245878 0.000000 9 H 2.245139 2.899390 1.068368 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 6 0 -1.183569 -0.000194 0.000007 2 1 0 -1.760318 -0.000021 0.933660 3 1 0 -1.760311 -0.000079 -0.933650 4 8 0 -0.307499 -1.166602 0.000046 5 8 0 -0.307601 1.166665 -0.000024 6 6 0 1.005615 -0.672586 -0.000006 7 1 0 1.738559 -1.449986 -0.000017 8 6 0 1.005272 0.672809 -0.000019 9 1 0 1.738969 1.449404 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842800 8.3681787 4.3917927 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C3H4O2|LLT15|17-Oct-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,1.183569,0.000195,0.000007|H,1.7603 18,0.000022,0.93366|H,1.760311,0.00008,-0.93365|O,0.307499,1.166602,0. 000046|O,0.307602,-1.166665,-0.000024|C,-1.005615,0.672585,-0.000006|H ,-1.738559,1.449985,-0.000017|C,-1.005271,-0.67281,-0.000019|H,-1.7389 68,-1.449405,-0.000054||Version=EM64W-G09RevD.01|State=1-A|HF=-0.08803 1|RMSD=3.534e-009|RMSF=9.358e-005|Dipole=-0.1555175,-0.0000073,-0.0000 297|PG=C01 [X(C3H4O2)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:02:51 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.183569,0.000195,0.000007 H,0,1.760318,0.000022,0.93366 H,0,1.760311,0.00008,-0.93365 O,0,0.307499,1.166602,0.000046 O,0,0.307602,-1.166665,-0.000024 C,0,-1.005615,0.672585,-0.000006 H,0,-1.738559,1.449985,-0.000017 C,0,-1.005271,-0.67281,-0.000019 H,0,-1.738968,-1.449405,-0.000054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4588 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4591 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.403 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0684 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3454 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0684 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.5904 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4044 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.3855 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4044 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.3857 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 106.1946 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 106.2924 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 106.2812 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 112.6968 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 110.6025 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 136.7006 calculate D2E/DX2 analytically ! ! A12 A(5,8,6) 110.6291 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 112.7585 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 136.6123 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -116.2834 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) 116.2799 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,6) -0.0018 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,8) 116.295 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,8) -116.2937 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) 0.0007 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,7) -179.998 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,8) 0.0024 calculate D2E/DX2 analytically ! ! D9 D(1,5,8,6) 0.0008 calculate D2E/DX2 analytically ! ! D10 D(1,5,8,9) 179.9992 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,5) -0.0021 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,5) 179.9985 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 0.0007 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 1.183569 0.000195 0.000007 2 1 0 1.760318 0.000022 0.933660 3 1 0 1.760311 0.000080 -0.933650 4 8 0 0.307499 1.166602 0.000046 5 8 0 0.307602 -1.166665 -0.000024 6 6 0 -1.005615 0.672585 -0.000006 7 1 0 -1.738559 1.449985 -0.000017 8 6 0 -1.005271 -0.672810 -0.000019 9 1 0 -1.738968 -1.449405 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097428 0.000000 3 H 1.097427 1.867310 0.000000 4 O 1.458768 2.084041 2.084040 0.000000 5 O 1.459068 2.084060 2.084062 2.333267 0.000000 6 C 2.290117 2.995740 2.995714 1.402969 2.259951 7 H 3.262012 3.900806 3.900767 2.065589 3.321691 8 C 2.289969 2.995487 2.995479 2.259823 1.402686 9 H 3.262294 3.900982 3.900969 3.321373 2.066008 6 7 8 9 6 C 0.000000 7 H 1.068437 0.000000 8 C 1.345395 2.245878 0.000000 9 H 2.245139 2.899390 1.068368 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 6 0 -1.183569 -0.000194 0.000007 2 1 0 -1.760318 -0.000021 0.933660 3 1 0 -1.760311 -0.000079 -0.933650 4 8 0 -0.307499 -1.166602 0.000046 5 8 0 -0.307601 1.166665 -0.000024 6 6 0 1.005615 -0.672586 -0.000006 7 1 0 1.738559 -1.449986 -0.000017 8 6 0 1.005272 0.672809 -0.000019 9 1 0 1.738969 1.449404 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6842800 8.3681787 4.3917927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236620871711 -0.000367534479 0.000012879975 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 H2 Shell 2 S 6 bf 5 - 5 -3.326518528971 -0.000040094556 1.764361353123 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 H3 Shell 3 S 6 bf 6 - 6 -3.326505300940 -0.000149698678 -1.764343152076 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 O4 Shell 4 SP 6 bf 7 - 10 -0.581089544657 -2.204558109731 0.000086579295 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 O5 Shell 5 SP 6 bf 11 - 14 -0.581282093676 2.204677515260 -0.000045701535 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 C6 Shell 6 SP 6 bf 15 - 18 1.900336739698 -1.271002452510 -0.000011686464 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 H7 Shell 7 S 6 bf 19 - 19 3.285399473168 -2.740076205613 -0.000032473452 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 C8 Shell 8 SP 6 bf 20 - 23 1.899687880631 1.271425638352 -0.000036252904 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 H9 Shell 9 S 6 bf 24 - 24 3.286174971700 2.738976846447 -0.000102393319 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 117.1033653287 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\dioxole_llt15_q2_freq.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) = -0.880310316437E-01 A.U. after 2 cycles NFock= 1 Conv=0.25D-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=6.40D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=5.53D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.24D-10 Max=4.30D-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 -- -1.18421 -1.07425 -0.98206 -0.88869 -0.81678 Alpha occ. eigenvalues -- -0.66268 -0.63586 -0.58503 -0.58044 -0.50991 Alpha occ. eigenvalues -- -0.49664 -0.47096 -0.46539 -0.32462 Alpha virt. eigenvalues -- 0.02398 0.04724 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16283 0.17392 0.18078 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18421 -1.07425 -0.98206 -0.88869 -0.81678 1 1 C 1S 0.32590 0.00032 -0.42037 0.48824 0.00009 2 1PX 0.19669 0.00013 0.02606 -0.12642 -0.00005 3 1PY 0.00000 -0.24400 -0.00002 0.00012 0.29844 4 1PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 5 2 H 1S 0.09986 0.00009 -0.19032 0.25365 0.00008 6 3 H 1S 0.09986 0.00009 -0.19032 0.25365 0.00008 7 4 O 1S 0.48022 0.62733 -0.15195 -0.36164 -0.13949 8 1PX 0.07050 0.06794 0.26703 -0.16044 0.40041 9 1PY 0.21669 0.09031 -0.05772 0.17368 -0.06473 10 1PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 11 5 O 1S 0.48045 -0.62718 -0.15231 -0.36138 0.13952 12 1PX 0.07071 -0.06824 0.26691 -0.16036 -0.40037 13 1PY -0.21669 0.09010 0.05772 -0.17372 -0.06491 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.30236 0.15640 0.46788 0.20677 0.35753 16 1PX -0.18262 -0.14621 0.06716 0.16005 0.01304 17 1PY 0.07677 -0.11880 0.13146 0.21941 -0.26194 18 1PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 19 7 H 1S 0.06461 0.06346 0.19135 0.07305 0.27376 20 8 C 1S 0.30256 -0.15646 0.46781 0.20692 -0.35740 21 1PX -0.18273 0.14629 0.06744 0.16018 -0.01317 22 1PY -0.07670 -0.11890 -0.13151 -0.21928 -0.26196 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 24 9 H 1S 0.06466 -0.06343 0.19144 0.07334 -0.27367 6 7 8 9 10 O O O O O Eigenvalues -- -0.66268 -0.63586 -0.58503 -0.58044 -0.50991 1 1 C 1S 0.12191 0.00000 0.15411 0.00093 0.07253 2 1PX -0.32900 0.00000 -0.33056 -0.00229 0.40838 3 1PY -0.00006 0.00002 -0.00227 0.37326 0.00015 4 1PZ -0.00001 0.59822 0.00001 -0.00002 0.00001 5 2 H 1S 0.18053 0.32937 0.20744 0.00140 -0.12902 6 3 H 1S 0.18054 -0.32938 0.20743 0.00141 -0.12904 7 4 O 1S 0.18848 0.00001 -0.17739 0.07895 -0.14002 8 1PX -0.04366 0.00000 0.44386 0.36918 0.00751 9 1PY -0.33245 0.00001 0.02733 -0.12098 0.33889 10 1PZ 0.00000 0.40534 0.00000 0.00000 -0.00004 11 5 O 1S 0.18852 0.00001 -0.17683 -0.08081 -0.13988 12 1PX -0.04369 -0.00002 0.44878 -0.36339 0.00717 13 1PY 0.33251 0.00001 -0.02621 -0.12112 -0.33851 14 1PZ -0.00001 0.40530 0.00002 0.00000 0.00003 15 6 C 1S 0.10192 0.00000 -0.01553 -0.19222 -0.04052 16 1PX 0.26841 0.00002 -0.32467 -0.33344 0.09680 17 1PY -0.29007 0.00001 -0.22375 0.13257 -0.42763 18 1PZ -0.00001 0.21973 0.00002 0.00002 -0.00001 19 7 H 1S 0.30211 0.00000 -0.04629 -0.33299 0.26256 20 8 C 1S 0.10186 0.00001 -0.01775 0.19176 -0.04032 21 1PX 0.26847 0.00002 -0.32909 0.32913 0.09717 22 1PY 0.29012 0.00000 0.22201 0.13513 0.42774 23 1PZ -0.00001 0.21980 0.00001 0.00000 -0.00001 24 9 H 1S 0.30213 0.00001 -0.05074 0.33214 0.26288 11 12 13 14 15 O O O O V Eigenvalues -- -0.49664 -0.47096 -0.46539 -0.32462 0.02398 1 1 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 2 1PX -0.00024 0.00001 0.00001 0.00000 0.00000 3 1PY -0.23919 -0.00002 -0.00001 0.00000 0.00002 4 1PZ 0.00001 -0.41893 -0.00312 -0.13210 0.00001 5 2 H 1S 0.00013 -0.30736 -0.00235 -0.16652 0.00000 6 3 H 1S 0.00012 0.30735 0.00234 0.16652 0.00000 7 4 O 1S -0.19802 0.00000 -0.00001 0.00000 0.00001 8 1PX 0.13536 0.00000 0.00002 0.00001 -0.00001 9 1PY 0.60005 0.00002 0.00005 0.00002 0.00001 10 1PZ -0.00004 0.29517 0.67979 0.48942 0.20223 11 5 O 1S 0.19795 0.00000 0.00000 0.00000 -0.00001 12 1PX -0.13492 0.00000 0.00000 0.00000 -0.00001 13 1PY 0.60026 0.00001 -0.00001 0.00002 0.00001 14 1PZ 0.00000 0.30532 -0.67526 0.48943 -0.20243 15 6 C 1S 0.07718 0.00000 0.00000 0.00000 0.00000 16 1PX -0.19910 0.00002 0.00001 -0.00001 -0.00002 17 1PY 0.03525 0.00000 -0.00001 0.00000 -0.00001 18 1PZ 0.00000 0.47555 0.20587 -0.47340 -0.67750 19 7 H 1S -0.08383 0.00001 0.00001 0.00000 0.00001 20 8 C 1S -0.07720 0.00000 -0.00001 -0.00001 0.00001 21 1PX 0.19864 0.00001 0.00000 -0.00001 -0.00001 22 1PY 0.03512 0.00001 0.00001 -0.00001 0.00002 23 1PZ 0.00000 0.47861 -0.19877 -0.47319 0.67759 24 9 H 1S 0.08354 0.00000 0.00001 0.00000 -0.00001 16 17 18 19 20 V V V V V Eigenvalues -- 0.04724 0.06922 0.09753 0.14994 0.16283 1 1 C 1S 0.00028 0.31462 0.27033 -0.00014 0.00027 2 1PX 0.00060 0.45278 0.45105 -0.00016 -0.00034 3 1PY 0.66819 -0.00005 -0.00058 0.43590 -0.12294 4 1PZ -0.00002 0.00000 0.00000 -0.00001 0.00000 5 2 H 1S 0.00007 -0.08612 0.06861 0.00000 -0.00038 6 3 H 1S 0.00006 -0.08612 0.06860 0.00000 -0.00039 7 4 O 1S 0.19784 -0.16546 0.02511 -0.03029 0.02505 8 1PX -0.02143 -0.15019 0.40161 -0.41755 0.08816 9 1PY 0.31866 -0.41167 -0.14676 0.00762 -0.07897 10 1PZ -0.00003 0.00002 0.00000 0.00001 0.00000 11 5 O 1S -0.19787 -0.16527 0.02557 0.03044 -0.02515 12 1PX 0.02194 -0.15009 0.40163 0.41752 -0.08857 13 1PY 0.31932 0.41137 0.14607 0.00746 -0.07907 14 1PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 15 6 C 1S -0.10327 0.14836 -0.12603 0.32183 0.43279 16 1PX 0.28664 -0.30105 0.35578 -0.33641 0.20689 17 1PY 0.16579 -0.09385 0.10710 -0.05625 0.45056 18 1PZ 0.00002 0.00002 -0.00002 0.00001 -0.00001 19 7 H 1S 0.12339 -0.00968 -0.13986 -0.09865 -0.21164 20 8 C 1S 0.10332 0.14848 -0.12679 -0.32202 -0.43198 21 1PX -0.28600 -0.30041 0.35613 0.33629 -0.20710 22 1PY 0.16564 0.09362 -0.10717 -0.05628 0.45134 23 1PZ -0.00002 -0.00001 0.00001 0.00000 0.00000 24 9 H 1S -0.12383 -0.00980 -0.13934 0.09879 0.21073 21 22 23 24 V V V V Eigenvalues -- 0.17392 0.18078 0.19875 0.20036 1 1 C 1S -0.50738 0.00000 0.00053 0.07296 2 1PX 0.38816 0.00000 0.00025 0.03520 3 1PY -0.00016 0.00002 0.05710 -0.00048 4 1PZ 0.00000 0.67020 0.00000 0.00001 5 2 H 1S 0.53329 -0.51895 -0.00020 -0.02580 6 3 H 1S 0.53330 0.51895 -0.00020 -0.02579 7 4 O 1S -0.03112 0.00000 0.02842 -0.00204 8 1PX -0.07023 0.00000 0.00196 0.08987 9 1PY -0.00990 0.00000 0.06860 -0.05236 10 1PZ 0.00000 -0.07767 0.00000 0.00000 11 5 O 1S -0.03113 0.00000 -0.02852 -0.00172 12 1PX -0.07033 0.00000 -0.00079 0.08969 13 1PY 0.00976 0.00000 0.06950 0.05135 14 1PZ 0.00000 -0.07758 0.00000 0.00000 15 6 C 1S -0.00037 0.00001 0.05842 -0.31081 16 1PX -0.06041 0.00001 0.30066 -0.16714 17 1PY -0.00432 0.00000 -0.40300 0.30612 18 1PZ 0.00000 0.00879 0.00000 0.00000 19 7 H 1S 0.04291 -0.00001 -0.47984 0.52264 20 8 C 1S -0.00094 0.00000 -0.06275 -0.31063 21 1PX -0.06067 0.00000 -0.30324 -0.16349 22 1PY 0.00491 0.00001 -0.40720 -0.29943 23 1PZ 0.00000 0.00877 0.00001 0.00001 24 9 H 1S 0.04321 0.00000 0.48724 0.51607 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13036 2 1PX -0.14002 0.87928 3 1PY 0.00001 -0.00006 0.69028 4 1PZ 0.00000 0.00000 0.00001 1.10166 5 2 H 1S 0.56203 -0.39610 0.00008 0.69560 0.86699 6 3 H 1S 0.56203 -0.39609 0.00004 -0.69561 -0.05577 7 4 O 1S 0.05909 0.15124 -0.23507 0.00001 0.00115 8 1PX -0.20716 -0.17814 0.41464 -0.00001 -0.00136 9 1PY 0.33577 0.51609 -0.46001 0.00002 -0.04299 10 1PZ -0.00001 -0.00002 0.00002 0.10411 -0.08061 11 5 O 1S 0.05900 0.15113 0.23496 -0.00001 0.00113 12 1PX -0.20700 -0.17806 -0.41449 0.00001 -0.00140 13 1PY -0.33562 -0.51595 -0.46035 0.00001 0.04297 14 1PZ 0.00001 0.00001 0.00002 0.10400 -0.08053 15 6 C 1S 0.01962 0.00200 -0.04326 0.00000 0.02757 16 1PX -0.04053 0.00987 -0.07304 0.00000 -0.04462 17 1PY -0.04783 -0.02953 -0.01530 0.00000 -0.01030 18 1PZ 0.00000 0.00000 0.00000 -0.01176 0.00912 19 7 H 1S 0.04951 0.06474 -0.07579 0.00000 -0.00165 20 8 C 1S 0.01965 0.00202 0.04319 0.00000 0.02758 21 1PX -0.04054 0.00985 0.07295 0.00000 -0.04458 22 1PY 0.04780 0.02947 -0.01522 0.00000 0.01030 23 1PZ 0.00000 0.00000 -0.00001 -0.01177 0.00911 24 9 H 1S 0.04950 0.06478 0.07587 0.00000 -0.00165 6 7 8 9 10 6 3 H 1S 0.86699 7 4 O 1S 0.00115 1.85905 8 1PX -0.00136 -0.09522 1.24111 9 1PY -0.04298 -0.25526 0.03592 1.38721 10 1PZ 0.08062 0.00002 0.00001 0.00003 1.90614 11 5 O 1S 0.00113 0.02510 -0.05276 -0.00379 0.00000 12 1PX -0.00139 -0.05276 -0.02845 -0.03192 0.00001 13 1PY 0.04298 0.00372 0.03197 0.16150 0.00000 14 1PZ 0.08053 0.00000 0.00000 0.00000 0.06982 15 6 C 1S 0.02757 0.08949 0.38940 0.17386 -0.00002 16 1PX -0.04462 -0.28319 -0.66096 -0.34826 0.00004 17 1PY -0.01030 -0.10413 -0.28758 0.00779 0.00002 18 1PZ -0.00911 0.00001 0.00003 0.00002 0.27539 19 7 H 1S -0.00165 -0.00830 -0.01637 -0.03817 0.00000 20 8 C 1S 0.02758 0.01900 0.01406 -0.06807 0.00000 21 1PX -0.04458 0.03941 -0.04915 0.02492 -0.00001 22 1PY 0.01030 -0.03296 0.05083 0.03682 0.00000 23 1PZ -0.00911 0.00000 -0.00001 -0.00001 -0.27270 24 9 H 1S -0.00165 0.02528 0.06042 0.04978 0.00000 11 12 13 14 15 11 5 O 1S 1.85907 12 1PX -0.09545 1.24105 13 1PY 0.25519 -0.03582 1.38721 14 1PZ -0.00001 0.00000 0.00001 1.90601 15 6 C 1S 0.01904 0.01402 0.06815 0.00000 1.12110 16 1PX 0.03943 -0.04921 -0.02503 -0.00001 0.13659 17 1PY 0.03300 -0.05084 0.03680 0.00000 -0.02734 18 1PZ 0.00000 0.00000 -0.00001 -0.27292 -0.00001 19 7 H 1S 0.02524 0.06044 -0.04979 0.00000 0.62076 20 8 C 1S 0.08962 0.38976 -0.17397 0.00000 0.34075 21 1PX -0.28321 -0.66088 0.34813 0.00000 0.01639 22 1PY 0.10416 0.28763 0.00797 0.00001 -0.51358 23 1PZ 0.00000 0.00000 0.00000 0.27568 0.00000 24 9 H 1S -0.00828 -0.01648 0.03813 0.00000 -0.03989 16 17 18 19 20 16 1PX 0.84534 17 1PY -0.10791 0.97986 18 1PZ 0.00001 0.00000 1.08184 19 7 H 1S 0.51258 -0.53951 0.00000 0.81071 20 8 C 1S 0.01626 0.51340 0.00000 -0.03992 1.12094 21 1PX 0.16199 0.04178 0.00001 0.02817 0.13654 22 1PY -0.04160 -0.57228 0.00002 0.03269 0.02737 23 1PZ 0.00002 0.00002 0.91797 0.00000 0.00000 24 9 H 1S 0.02826 -0.03257 0.00000 0.02454 0.62070 21 22 23 24 21 1PX 0.84555 22 1PY 0.10784 0.97988 23 1PZ 0.00000 0.00000 1.08160 24 9 H 1S 0.51286 0.53933 -0.00002 0.81077 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13036 2 1PX 0.00000 0.87928 3 1PY 0.00000 0.00000 0.69028 4 1PZ 0.00000 0.00000 0.00000 1.10166 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86699 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 3 H 1S 0.86699 7 4 O 1S 0.00000 1.85905 8 1PX 0.00000 0.00000 1.24111 9 1PY 0.00000 0.00000 0.00000 1.38721 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.90614 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 5 O 1S 1.85907 12 1PX 0.00000 1.24105 13 1PY 0.00000 0.00000 1.38721 14 1PZ 0.00000 0.00000 0.00000 1.90601 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12110 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 0.84534 17 1PY 0.00000 0.97986 18 1PZ 0.00000 0.00000 1.08184 19 7 H 1S 0.00000 0.00000 0.00000 0.81071 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.12094 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 1PX 0.84555 22 1PY 0.00000 0.97988 23 1PZ 0.00000 0.00000 1.08160 24 9 H 1S 0.00000 0.00000 0.00000 0.81077 Gross orbital populations: 1 1 1 C 1S 1.13036 2 1PX 0.87928 3 1PY 0.69028 4 1PZ 1.10166 5 2 H 1S 0.86699 6 3 H 1S 0.86699 7 4 O 1S 1.85905 8 1PX 1.24111 9 1PY 1.38721 10 1PZ 1.90614 11 5 O 1S 1.85907 12 1PX 1.24105 13 1PY 1.38721 14 1PZ 1.90601 15 6 C 1S 1.12110 16 1PX 0.84534 17 1PY 0.97986 18 1PZ 1.08184 19 7 H 1S 0.81071 20 8 C 1S 1.12094 21 1PX 0.84555 22 1PY 0.97988 23 1PZ 1.08160 24 9 H 1S 0.81077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801581 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866989 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866990 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.393502 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028139 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810713 0.000000 0.000000 8 C 0.000000 4.027965 0.000000 9 H 0.000000 0.000000 0.810775 Mulliken charges: 1 1 C 0.198419 2 H 0.133011 3 H 0.133010 4 O -0.393502 5 O -0.393346 6 C -0.028139 7 H 0.189287 8 C -0.027965 9 H 0.189225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464439 4 O -0.393502 5 O -0.393346 6 C 0.161148 8 C 0.161260 APT charges: 1 1 C 0.361179 2 H 0.094125 3 H 0.094122 4 O -0.592896 5 O -0.592854 6 C 0.081131 7 H 0.236863 8 C 0.081571 9 H 0.236763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549426 4 O -0.592896 5 O -0.592854 6 C 0.317994 8 C 0.318335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3953 Y= 0.0000 Z= -0.0001 Tot= 0.3953 N-N= 1.171033653287D+02 E-N=-1.997896543474D+02 KE=-1.523807712355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184206 -0.968066 2 O -1.074252 -0.819350 3 O -0.982065 -0.883934 4 O -0.888689 -0.756569 5 O -0.816782 -0.678223 6 O -0.662685 -0.555654 7 O -0.635861 -0.525403 8 O -0.585031 -0.417084 9 O -0.580438 -0.466697 10 O -0.509905 -0.395610 11 O -0.496641 -0.285012 12 O -0.470962 -0.400955 13 O -0.465391 -0.252229 14 O -0.324623 -0.214255 15 V 0.023983 -0.208769 16 V 0.047243 -0.141225 17 V 0.069220 -0.101662 18 V 0.097533 -0.085548 19 V 0.149941 -0.060708 20 V 0.162830 -0.154440 21 V 0.173918 -0.233539 22 V 0.180784 -0.205764 23 V 0.198751 -0.178689 24 V 0.200365 -0.206314 Total kinetic energy from orbitals=-1.523807712355D+01 Exact polarizability: 32.804 -0.008 47.203 0.000 0.000 11.155 Approx polarizability: 25.494 -0.006 38.699 0.000 0.000 6.711 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 --- -5.5097 -4.9214 -0.0835 -0.0005 0.0719 4.2914 Low frequencies --- 215.4636 404.5601 695.2994 Diagonal vibrational polarizability: 4.3763229 5.1823103 21.5693112 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 -- 215.4634 404.5600 695.2994 Red. masses -- 2.8373 2.9013 6.8750 Frc consts -- 0.0776 0.2798 1.9582 IR Inten -- 31.2943 0.0000 0.7664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 2 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 3 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 4 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 0.00 5 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 7 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 -0.02 0.00 9 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 4 5 6 A A A Frequencies -- 793.5153 797.8495 826.1634 Red. masses -- 1.5048 8.3763 1.1868 Frc consts -- 0.5583 3.1416 0.4772 IR Inten -- 0.0006 5.3480 81.1649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 0.01 3 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.01 0.00 0.01 4 8 0.00 0.00 -0.01 0.23 0.17 0.00 0.00 0.00 0.02 5 8 0.00 0.00 0.01 -0.23 0.17 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.15 0.28 -0.33 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 -0.69 0.31 -0.30 0.00 0.00 0.00 0.70 8 6 0.00 0.00 -0.15 -0.28 -0.33 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.69 -0.31 -0.30 0.00 0.00 0.00 0.70 7 8 9 A A A Frequencies -- 977.1182 987.9978 1023.2920 Red. masses -- 2.3284 1.4892 1.0389 Frc consts -- 1.3098 0.8565 0.6409 IR Inten -- 78.6762 2.8831 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 3 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 4 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 5 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 6 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1045.7722 1047.1182 1121.3095 Red. masses -- 2.1567 6.0835 2.4327 Frc consts -- 1.3897 3.9300 1.8022 IR Inten -- 27.6986 57.9697 2.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.01 0.00 0.05 -0.26 0.00 0.12 0.00 0.00 2 1 0.24 -0.02 0.02 0.04 0.35 0.00 0.14 0.00 0.04 3 1 0.24 -0.02 -0.02 0.04 0.35 0.00 0.14 0.00 -0.04 4 8 -0.05 0.06 0.00 -0.25 0.07 0.00 0.04 0.15 0.00 5 8 -0.08 -0.07 0.00 0.23 0.05 0.00 0.04 -0.15 0.00 6 6 -0.05 -0.02 0.00 0.33 0.00 0.00 -0.16 0.01 0.00 7 1 -0.48 -0.43 0.00 0.29 0.06 0.00 0.37 0.53 0.00 8 6 -0.01 0.02 0.00 -0.34 0.01 0.00 -0.16 -0.01 0.00 9 1 -0.44 0.42 0.00 -0.45 0.21 0.00 0.37 -0.53 0.00 13 14 15 A A A Frequencies -- 1181.2293 1197.7659 1284.3855 Red. masses -- 3.2885 1.2758 1.1299 Frc consts -- 2.7035 1.0784 1.0982 IR Inten -- 145.7122 2.6097 3.3586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 1 0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 0.41 3 1 0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 -0.41 4 8 0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 5 8 0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 6 6 -0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 7 1 -0.51 -0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 8 6 -0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 9 1 -0.52 0.36 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1306.9161 1699.3241 2659.7952 Red. masses -- 1.6739 7.5854 1.0966 Frc consts -- 1.6845 12.9057 4.5708 IR Inten -- 27.2650 18.5353 39.1870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.03 0.00 0.00 0.00 0.00 -0.09 2 1 0.00 -0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 3 1 0.00 -0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 4 8 -0.06 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 5 8 0.06 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 6 0.09 0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 7 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 8 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 9 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8900 2770.7292 2784.5249 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4553 4.8656 5.0041 IR Inten -- 32.8200 236.5689 131.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 -0.02 3 1 -0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 7 1 -0.02 0.02 0.00 0.49 -0.51 0.00 -0.49 0.50 0.00 8 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 9 1 -0.02 -0.02 0.00 -0.49 -0.50 0.00 -0.49 -0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 207.81702 215.66715 410.93497 X 0.00011 1.00000 0.00001 Y 1.00000 -0.00011 0.00002 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41678 0.40161 0.21077 Rotational constants (GHZ): 8.68428 8.36818 4.39179 Zero-point vibrational energy 164588.3 (Joules/Mol) 39.33755 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.00 582.07 1000.38 1141.69 1147.93 (Kelvin) 1188.66 1405.85 1421.51 1472.29 1504.63 1506.57 1613.31 1699.52 1723.32 1847.94 1880.36 2444.95 3826.85 3880.22 3986.46 4006.31 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.832 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.509 Vibration 1 0.645 1.817 1.997 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357911D-16 -16.446225 -37.868833 Total V=0 0.244550D+13 12.388368 28.525270 Vib (Bot) 0.306665D-28 -28.513336 -65.654382 Vib (Bot) 1 0.919769D+00 -0.036321 -0.083633 Vib (Bot) 2 0.439093D+00 -0.357443 -0.823044 Vib (V=0) 0.209535D+01 0.321257 0.739721 Vib (V=0) 1 0.154689D+01 0.189459 0.436245 Vib (V=0) 2 0.116543D+01 0.066488 0.153094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485809D+05 4.686466 10.790986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310121 -0.000086684 0.000000704 2 1 0.000080916 0.000008463 -0.000034251 3 1 0.000081098 0.000007916 0.000034103 4 8 0.000047352 0.000018560 -0.000001177 5 8 0.000143171 0.000035745 0.000000760 6 6 0.000075402 0.000209070 0.000001492 7 1 0.000009051 -0.000043965 0.000000507 8 6 -0.000168194 -0.000086077 -0.000002660 9 1 0.000041323 -0.000063028 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310121 RMS 0.000093581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166447 RMS 0.000048381 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 0.00920 0.02380 0.02708 0.05655 Eigenvalues --- 0.07583 0.07802 0.08289 0.08821 0.09278 Eigenvalues --- 0.18554 0.23972 0.25106 0.25624 0.27000 Eigenvalues --- 0.27877 0.30398 0.33104 0.34820 0.43318 Eigenvalues --- 0.69035 Angle between quadratic step and forces= 40.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037424 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07384 0.00001 0.00000 0.00014 0.00014 2.07398 R2 2.07384 0.00001 0.00000 0.00014 0.00014 2.07398 R3 2.75667 -0.00002 0.00000 -0.00012 -0.00012 2.75655 R4 2.75724 -0.00010 0.00000 -0.00069 -0.00069 2.75655 R5 2.65123 -0.00001 0.00000 -0.00011 -0.00011 2.65111 R6 2.65069 0.00006 0.00000 0.00042 0.00042 2.65111 R7 2.01905 -0.00004 0.00000 -0.00014 -0.00014 2.01892 R8 2.54243 0.00017 0.00000 0.00024 0.00024 2.54266 R9 2.01892 0.00002 0.00000 -0.00001 -0.00001 2.01892 A1 2.03489 -0.00009 0.00000 -0.00169 -0.00169 2.03320 A2 1.89201 0.00000 0.00000 0.00021 0.00021 1.89223 A3 1.89168 0.00001 0.00000 0.00054 0.00054 1.89223 A4 1.89201 0.00000 0.00000 0.00021 0.00021 1.89223 A5 1.89169 0.00001 0.00000 0.00054 0.00054 1.89223 A6 1.85345 0.00009 0.00000 0.00035 0.00035 1.85380 A7 1.85515 -0.00003 0.00000 -0.00019 -0.00019 1.85496 A8 1.85496 0.00000 0.00000 0.00001 0.00001 1.85496 A9 1.96693 0.00002 0.00000 0.00032 0.00032 1.96725 A10 1.93038 0.00000 0.00000 0.00015 0.00015 1.93053 A11 2.38588 -0.00003 0.00000 -0.00046 -0.00046 2.38541 A12 1.93084 -0.00006 0.00000 -0.00032 -0.00032 1.93053 A13 1.96801 -0.00005 0.00000 -0.00076 -0.00076 1.96725 A14 2.38433 0.00010 0.00000 0.00108 0.00108 2.38541 D1 -2.02953 -0.00006 0.00000 -0.00088 -0.00088 -2.03041 D2 2.02947 0.00006 0.00000 0.00094 0.00094 2.03041 D3 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D4 2.02973 0.00005 0.00000 0.00068 0.00068 2.03041 D5 -2.02971 -0.00005 0.00000 -0.00070 -0.00070 -2.03041 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-3.406987D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4588 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4591 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.403 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4027 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3454 -DE/DX = 0.0002 ! ! R9 R(8,9) 1.0684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5904 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.4044 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.3855 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4044 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3857 -DE/DX = 0.0 ! ! A6 A(4,1,5) 106.1946 -DE/DX = 0.0001 ! ! A7 A(1,4,6) 106.2924 -DE/DX = 0.0 ! ! A8 A(1,5,8) 106.2812 -DE/DX = 0.0 ! ! A9 A(4,6,7) 112.6968 -DE/DX = 0.0 ! ! A10 A(4,6,8) 110.6025 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.7006 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.6291 -DE/DX = -0.0001 ! ! A13 A(5,8,9) 112.7585 -DE/DX = 0.0 ! ! A14 A(6,8,9) 136.6123 -DE/DX = 0.0001 ! ! D1 D(2,1,4,6) -116.2834 -DE/DX = -0.0001 ! ! D2 D(3,1,4,6) 116.2799 -DE/DX = 0.0001 ! ! D3 D(5,1,4,6) -0.0018 -DE/DX = 0.0 ! ! D4 D(2,1,5,8) 116.295 -DE/DX = 0.0 ! ! D5 D(3,1,5,8) -116.2937 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 0.0007 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) 180.002 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) 0.0024 -DE/DX = 0.0 ! ! D9 D(1,5,8,6) 0.0008 -DE/DX = 0.0 ! ! D10 D(1,5,8,9) 179.9992 -DE/DX = 0.0 ! ! D11 D(4,6,8,5) -0.0021 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -179.9999 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C3H4O2|LLT15|17-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.183569,0.000195,0.000007|H,1.760318,0.000022, 0.93366|H,1.760311,0.00008,-0.93365|O,0.307499,1.166602,0.000046|O,0.3 07602,-1.166665,-0.000024|C,-1.005615,0.672585,-0.000006|H,-1.738559,1 .449985,-0.000017|C,-1.005271,-0.67281,-0.000019|H,-1.738968,-1.449405 ,-0.000054||Version=EM64W-G09RevD.01|State=1-A|HF=-0.088031|RMSD=2.540 e-010|RMSF=9.358e-005|ZeroPoint=0.0626884|Thermal=0.0669648|Dipole=-0. 1555175,-0.0000073,-0.0000297|DipoleDeriv=0.5404526,0.0001128,-0.00000 88,-0.0000377,0.3747738,0.0000122,-0.0000084,0.0000157,0.1683111,0.093 1783,-0.0000007,0.0663661,-0.0000167,0.0416655,-0.0000143,0.1025613,-0 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:02:55 2017.