Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12980. 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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\dioxol e\dioxole_optfreq_min_PM6_MOs_1.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; ----------------------------- dioxole_optfreq_min_PM6_MOs_1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.26006 0.44892 0. C 4.44895 -0.22363 -0.00013 C 4.44888 1.12186 -0.0001 H 1.68324 0.44872 0.93365 H 5.1824 -1.00041 -0.00002 H 5.18179 1.89913 0.00006 H 1.68265 0.44869 -0.93329 O 3.13602 -0.71769 -0.00027 O 3.13566 1.61557 -0.0003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 estimate D2E/DX2 ! ! R2 R(1,7) 1.0975 estimate D2E/DX2 ! ! R3 R(1,8) 1.4589 estimate D2E/DX2 ! ! R4 R(1,9) 1.4587 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,5) 1.0683 estimate D2E/DX2 ! ! R7 R(2,8) 1.4028 estimate D2E/DX2 ! ! R8 R(3,6) 1.0683 estimate D2E/DX2 ! ! R9 R(3,9) 1.403 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.5475 estimate D2E/DX2 ! ! A2 A(4,1,8) 108.3971 estimate D2E/DX2 ! ! A3 A(4,1,9) 108.4097 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.3964 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.4098 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2097 estimate D2E/DX2 ! ! A7 A(3,2,5) 136.6467 estimate D2E/DX2 ! ! A8 A(3,2,8) 110.6182 estimate D2E/DX2 ! ! A9 A(5,2,8) 112.7351 estimate D2E/DX2 ! ! A10 A(2,3,6) 136.6795 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.6073 estimate D2E/DX2 ! ! A12 A(6,3,9) 112.7132 estimate D2E/DX2 ! ! A13 A(1,8,2) 106.2801 estimate D2E/DX2 ! ! A14 A(1,9,3) 106.2847 estimate D2E/DX2 ! ! D1 D(4,1,8,2) -116.2898 estimate D2E/DX2 ! ! D2 D(7,1,8,2) 116.3376 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 0.024 estimate D2E/DX2 ! ! D4 D(4,1,9,3) 116.279 estimate D2E/DX2 ! ! D5 D(7,1,9,3) -116.3308 estimate D2E/DX2 ! ! D6 D(8,1,9,3) -0.0263 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0007 estimate D2E/DX2 ! ! D8 D(5,2,3,9) -179.9994 estimate D2E/DX2 ! ! D9 D(8,2,3,6) 179.9947 estimate D2E/DX2 ! ! D10 D(8,2,3,9) -0.004 estimate D2E/DX2 ! ! D11 D(3,2,8,1) -0.013 estimate D2E/DX2 ! ! D12 D(5,2,8,1) 179.9836 estimate D2E/DX2 ! ! D13 D(2,3,9,1) 0.0193 estimate D2E/DX2 ! ! D14 D(6,3,9,1) -179.9798 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 2.260062 0.448916 0.000000 2 6 0 4.448950 -0.223631 -0.000131 3 6 0 4.448878 1.121855 -0.000096 4 1 0 1.683244 0.448722 0.933652 5 1 0 5.182397 -1.000414 -0.000024 6 1 0 5.181788 1.899125 0.000060 7 1 0 1.682651 0.448688 -0.933290 8 8 0 3.136017 -0.717687 -0.000266 9 8 0 3.135660 1.615572 -0.000298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289880 0.000000 3 C 2.289926 1.345486 0.000000 4 H 1.097463 2.995520 2.995618 0.000000 5 H 3.261993 1.068333 2.245457 3.900746 0.000000 6 H 3.261838 2.245695 1.068319 3.900650 2.899539 7 H 1.097467 2.995865 2.996000 1.866942 3.901167 8 O 1.458856 1.402813 2.259982 2.084049 2.065818 9 O 1.458684 2.259955 1.402960 2.084062 3.321523 6 7 8 9 6 H 0.000000 7 H 3.901137 0.000000 8 O 3.321579 2.084043 0.000000 9 O 2.065682 2.084065 2.333259 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 -1.183381 -0.000085 0.000144 2 6 0 1.005507 -0.672632 0.000013 3 6 0 1.005435 0.672854 0.000048 4 1 0 -1.760199 -0.000279 0.933796 5 1 0 1.738954 -1.449415 0.000120 6 1 0 1.738345 1.450124 0.000204 7 1 0 -1.760792 -0.000313 -0.933146 8 8 0 -0.307426 -1.166688 -0.000122 9 8 0 -0.307783 1.166571 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847476 8.3680518 4.3918245 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236266100332 -0.000160599770 0.000272319482 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 C2 Shell 2 SP 6 bf 5 - 8 1.900132655122 -1.271090567069 0.000024765358 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 C3 Shell 3 SP 6 bf 9 - 12 1.899996795110 1.271509488573 0.000090905773 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 H4 Shell 4 S 6 bf 13 - 13 -3.326294148880 -0.000527120783 1.764618902903 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 H5 Shell 5 S 6 bf 14 - 14 3.286146502488 -2.738997810920 0.000226966054 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 H6 Shell 6 S 6 bf 15 - 15 3.284996090856 2.740336810791 0.000385703050 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 H7 Shell 7 S 6 bf 16 - 16 -3.327414756482 -0.000591371383 -1.763390183079 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 O8 Shell 8 SP 6 bf 17 - 20 -0.580951219244 -2.204720905954 -0.000230347670 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 O9 Shell 9 SP 6 bf 21 - 24 -0.581625504179 2.204499601190 -0.000290818906 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 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 117.1038413056 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) = -0.880312864698E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -- -1.18423 -1.07429 -0.98207 -0.88868 -0.81682 Alpha occ. eigenvalues -- -0.66271 -0.63584 -0.58502 -0.58048 -0.50995 Alpha occ. eigenvalues -- -0.49666 -0.47091 -0.46540 -0.32463 Alpha virt. eigenvalues -- 0.02396 0.04727 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16280 0.17395 0.18076 0.19876 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.07429 -0.98207 -0.88868 -0.81682 1 1 C 1S 0.32600 0.00017 -0.42037 0.48815 0.00001 2 1PX 0.19673 0.00003 0.02616 -0.12649 0.00004 3 1PY 0.00004 0.24414 0.00002 -0.00011 -0.29842 4 1PZ -0.00003 0.00000 0.00003 0.00005 0.00001 5 2 C 1S 0.30243 -0.15643 0.46783 0.20692 -0.35749 6 1PX -0.18270 0.14623 0.06729 0.16011 -0.01316 7 1PY 0.07668 0.11885 0.13147 0.21936 0.26194 8 1PZ -0.00001 0.00001 0.00001 0.00005 0.00000 9 3 C 1S 0.30234 0.15634 0.46790 0.20690 0.35751 10 1PX -0.18262 -0.14622 0.06720 0.16013 0.01299 11 1PY -0.07677 0.11876 -0.13140 -0.21932 0.26197 12 1PZ -0.00002 -0.00002 0.00000 0.00005 0.00000 13 4 H 1S 0.09987 0.00005 -0.19032 0.25363 0.00003 14 5 H 1S 0.06464 -0.06344 0.19142 0.07326 -0.27374 15 6 H 1S 0.06461 0.06343 0.19142 0.07319 0.27376 16 7 H 1S 0.09985 0.00005 -0.19035 0.25362 0.00003 17 8 O 1S 0.48039 -0.62723 -0.15213 -0.36147 0.13943 18 1PX 0.07058 -0.06809 0.26698 -0.16040 -0.40037 19 1PY 0.21672 -0.09019 -0.05770 0.17370 0.06481 20 1PZ 0.00004 -0.00004 -0.00001 0.00005 0.00001 21 9 O 1S 0.48030 0.62730 -0.15191 -0.36162 -0.13934 22 1PX 0.07054 0.06794 0.26704 -0.16034 0.40038 23 1PY -0.21670 -0.09027 0.05778 -0.17372 0.06488 24 1PZ 0.00005 0.00005 -0.00001 0.00005 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63584 -0.58502 -0.58048 -0.50995 1 1 C 1S -0.12186 0.00006 0.15407 -0.00018 -0.07259 2 1PX 0.32907 0.00006 -0.33054 0.00049 -0.40833 3 1PY 0.00001 0.00003 0.00039 0.37327 -0.00006 4 1PZ -0.00012 0.59817 -0.00019 -0.00004 0.00023 5 2 C 1S -0.10187 -0.00006 -0.01686 -0.19193 0.04043 6 1PX -0.26843 -0.00023 -0.32738 -0.33083 -0.09722 7 1PY 0.29006 -0.00014 -0.22272 0.13401 0.42775 8 1PZ -0.00006 0.21982 -0.00023 -0.00007 -0.00006 9 3 C 1S -0.10191 -0.00005 -0.01643 0.19205 0.04047 10 1PX -0.26835 -0.00022 -0.32647 0.33171 -0.09678 11 1PY -0.29013 0.00014 0.22300 0.13366 -0.42770 12 1PZ -0.00007 0.21979 -0.00022 0.00011 -0.00011 13 4 H 1S -0.18058 0.32935 0.20730 -0.00035 0.12911 14 5 H 1S -0.30209 -0.00006 -0.04901 -0.33243 -0.26284 15 6 H 1S -0.30211 -0.00004 -0.04803 0.33265 -0.26262 16 7 H 1S -0.18057 -0.32920 0.20764 -0.00032 0.12898 17 8 O 1S -0.18853 -0.00012 -0.17709 0.08011 0.13987 18 1PX 0.04364 0.00027 0.44687 0.36568 -0.00716 19 1PY 0.33250 0.00000 0.02678 -0.12106 -0.33838 20 1PZ -0.00004 0.40540 -0.00024 -0.00016 -0.00001 21 9 O 1S -0.18851 -0.00013 -0.17708 -0.07983 0.14006 22 1PX 0.04377 0.00023 0.44577 -0.36690 -0.00753 23 1PY -0.33245 0.00000 -0.02677 -0.12124 0.33892 24 1PZ -0.00004 0.40543 -0.00021 0.00014 -0.00011 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47091 -0.46540 -0.32463 0.02396 1 1 C 1S -0.00001 -0.00004 -0.00001 0.00000 0.00001 2 1PX 0.00028 -0.00021 -0.00002 -0.00001 0.00001 3 1PY -0.23912 -0.00002 -0.00014 0.00001 0.00036 4 1PZ 0.00001 -0.41902 -0.00166 -0.13218 0.00001 5 2 C 1S 0.07716 0.00002 0.00009 0.00002 -0.00005 6 1PX -0.19878 -0.00013 0.00000 0.00005 0.00005 7 1PY 0.03501 0.00005 0.00004 0.00002 0.00008 8 1PZ 0.00009 0.47792 -0.20043 -0.47320 0.67757 9 3 C 1S -0.07719 0.00001 -0.00008 0.00001 0.00003 10 1PX 0.19904 -0.00016 -0.00001 0.00006 0.00000 11 1PY 0.03539 -0.00007 -0.00003 0.00001 0.00009 12 1PZ -0.00009 0.47630 0.20420 -0.47332 -0.67752 13 4 H 1S -0.00009 -0.30740 -0.00125 -0.16665 0.00000 14 5 H 1S -0.08357 -0.00005 0.00002 -0.00002 0.00006 15 6 H 1S 0.08386 -0.00007 -0.00005 -0.00002 -0.00007 16 7 H 1S -0.00010 0.30741 0.00125 0.16658 0.00000 17 8 O 1S -0.19802 -0.00001 -0.00007 -0.00001 0.00010 18 1PX 0.13504 0.00003 -0.00002 -0.00002 -0.00001 19 1PY 0.60030 -0.00007 0.00045 -0.00004 0.00018 20 1PZ 0.00045 0.30282 -0.67634 0.48942 -0.20237 21 9 O 1S 0.19798 0.00000 0.00009 -0.00002 -0.00010 22 1PX -0.13544 0.00004 -0.00002 -0.00004 0.00004 23 1PY 0.59994 0.00009 0.00052 0.00006 0.00018 24 1PZ -0.00047 0.29742 0.67874 0.48941 0.20227 16 17 18 19 20 V V V V V Eigenvalues -- 0.04727 0.06922 0.09753 0.14993 0.16280 1 1 C 1S -0.00013 0.31447 0.27076 0.00011 -0.00012 2 1PX -0.00045 0.45224 0.45139 -0.00001 0.00013 3 1PY 0.66802 0.00008 0.00040 0.43600 -0.12333 4 1PZ -0.00001 -0.00015 -0.00011 0.00000 -0.00001 5 2 C 1S -0.10334 0.14853 -0.12644 0.32224 0.43202 6 1PX 0.28626 -0.30091 0.35579 -0.33618 0.20714 7 1PY 0.16575 -0.09382 0.10714 -0.05583 0.45121 8 1PZ -0.00027 -0.00002 0.00003 -0.00007 0.00004 9 3 C 1S 0.10336 0.14852 -0.12613 -0.32213 -0.43226 10 1PX -0.28666 -0.30123 0.35558 0.33623 -0.20718 11 1PY 0.16576 0.09383 -0.10694 -0.05570 0.45092 12 1PZ 0.00028 -0.00005 0.00008 0.00009 -0.00002 13 4 H 1S -0.00005 -0.08621 0.06844 -0.00003 0.00015 14 5 H 1S 0.12371 -0.00961 -0.13946 -0.09877 -0.21091 15 6 H 1S -0.12349 -0.00959 -0.13967 0.09869 0.21115 16 7 H 1S -0.00005 -0.08626 0.06854 -0.00003 0.00013 17 8 O 1S 0.19789 -0.16534 0.02529 -0.03030 0.02511 18 1PX -0.02174 -0.15046 0.40150 -0.41747 0.08874 19 1PY 0.31916 -0.41133 -0.14661 0.00748 -0.07907 20 1PZ 0.00020 -0.00007 0.00000 0.00002 -0.00001 21 9 O 1S -0.19789 -0.16543 0.02503 0.03021 -0.02506 22 1PX 0.02133 -0.15066 0.40144 0.41748 -0.08860 23 1PY 0.31883 0.41143 0.14711 0.00771 -0.07908 24 1PZ -0.00023 -0.00008 -0.00001 -0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17395 0.18076 0.19876 0.20037 1 1 C 1S -0.50729 -0.00002 0.00049 0.07296 2 1PX 0.38836 0.00021 0.00023 0.03514 3 1PY 0.00018 0.00001 -0.05716 0.00039 4 1PZ -0.00015 0.67018 0.00000 -0.00011 5 2 C 1S -0.00076 -0.00003 -0.06275 -0.31041 6 1PX -0.06061 -0.00005 -0.30304 -0.16354 7 1PY -0.00471 0.00004 0.40693 0.30002 8 1PZ -0.00001 0.00878 -0.00004 -0.00002 9 3 C 1S -0.00057 -0.00004 0.05879 -0.31103 10 1PX -0.06046 -0.00006 0.30072 -0.16710 11 1PY 0.00450 -0.00003 0.40317 -0.30553 12 1PZ -0.00002 0.00879 0.00007 -0.00004 13 4 H 1S 0.53329 -0.51894 -0.00019 -0.02574 14 5 H 1S 0.04313 0.00008 0.48695 0.51629 15 6 H 1S 0.04299 0.00009 -0.48028 0.52244 16 7 H 1S 0.53324 0.51898 -0.00019 -0.02588 17 8 O 1S -0.03113 0.00000 -0.02849 -0.00171 18 1PX -0.07031 -0.00003 -0.00073 0.08973 19 1PY -0.00984 -0.00001 -0.06939 -0.05139 20 1PZ 0.00002 -0.07765 0.00000 0.00002 21 9 O 1S -0.03114 -0.00001 0.02844 -0.00205 22 1PX -0.07024 -0.00004 0.00188 0.08976 23 1PY 0.00988 0.00000 -0.06866 0.05230 24 1PZ 0.00002 -0.07770 0.00000 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13027 2 1PX -0.13999 0.87933 3 1PY -0.00003 0.00006 0.69035 4 1PZ 0.00005 0.00008 0.00001 1.10172 5 2 C 1S 0.01964 0.00203 -0.04321 -0.00001 1.12101 6 1PX -0.04054 0.00986 -0.07295 0.00001 0.13656 7 1PY -0.04781 -0.02946 -0.01525 0.00002 -0.02734 8 1PZ -0.00002 -0.00001 -0.00006 -0.01178 0.00001 9 3 C 1S 0.01964 0.00201 0.04324 -0.00001 0.34073 10 1PX -0.04055 0.00983 0.07300 0.00001 0.01638 11 1PY 0.04781 0.02949 -0.01527 -0.00002 -0.51344 12 1PZ -0.00002 0.00000 0.00004 -0.01177 -0.00002 13 4 H 1S 0.56196 -0.39599 -0.00010 0.69572 0.02757 14 5 H 1S 0.04951 0.06475 -0.07582 -0.00002 0.62074 15 6 H 1S 0.04951 0.06470 0.07580 -0.00002 -0.03992 16 7 H 1S 0.56195 -0.39644 -0.00012 -0.69547 0.02760 17 8 O 1S 0.05906 0.15121 -0.23502 -0.00004 0.08956 18 1PX -0.20711 -0.17813 0.41454 0.00008 0.38961 19 1PY 0.33574 0.51600 -0.46014 -0.00016 0.17396 20 1PZ 0.00006 0.00009 -0.00014 0.10408 0.00004 21 9 O 1S 0.05911 0.15118 0.23513 -0.00005 0.01901 22 1PX -0.20710 -0.17784 -0.41452 0.00009 0.01403 23 1PY -0.33591 -0.51596 -0.46028 0.00017 0.06810 24 1PZ 0.00006 0.00009 0.00017 0.10415 0.00001 6 7 8 9 10 6 1PX 0.84550 7 1PY -0.10787 0.97983 8 1PZ -0.00005 -0.00002 1.08164 9 3 C 1S 0.01628 0.51351 0.00002 1.12107 10 1PX 0.16198 0.04176 -0.00011 0.13656 0.84533 11 1PY -0.04162 -0.57231 -0.00005 0.02737 0.10786 12 1PZ -0.00009 -0.00002 0.91798 0.00002 -0.00005 13 4 H 1S -0.04458 -0.01030 0.00912 0.02757 -0.04461 14 5 H 1S 0.51281 -0.53933 0.00006 -0.03991 0.02823 15 6 H 1S 0.02819 -0.03266 0.00002 0.62078 0.51254 16 7 H 1S -0.04462 -0.01032 -0.00911 0.02760 -0.04465 17 8 O 1S -0.28317 -0.10417 -0.00005 0.01902 0.03943 18 1PX -0.66088 -0.28767 -0.00008 0.01404 -0.04921 19 1PY -0.34822 0.00785 -0.00008 -0.06814 0.02501 20 1PZ -0.00011 -0.00004 0.27560 0.00000 0.00006 21 9 O 1S 0.03941 0.03297 0.00003 0.08950 -0.28318 22 1PX -0.04916 -0.05085 0.00000 0.38952 -0.66111 23 1PY -0.02498 0.03680 -0.00005 -0.17379 0.34806 24 1PZ 0.00006 0.00001 -0.27274 0.00006 -0.00017 11 12 13 14 15 11 1PY 0.97988 12 1PZ 0.00001 1.08178 13 4 H 1S 0.01029 0.00912 0.86704 14 5 H 1S 0.03263 0.00002 -0.00165 0.81076 15 6 H 1S 0.53955 0.00009 -0.00165 0.02455 0.81075 16 7 H 1S 0.01030 -0.00911 -0.05570 -0.00165 -0.00166 17 8 O 1S -0.03298 0.00001 0.00114 -0.00829 0.02525 18 1PX 0.05083 -0.00001 -0.00138 -0.01644 0.06041 19 1PY 0.03682 0.00005 -0.04298 -0.03815 0.04979 20 1PZ 0.00000 -0.27285 -0.08062 -0.00003 0.00001 21 9 O 1S 0.10407 -0.00006 0.00115 0.02526 -0.00829 22 1PX 0.28744 -0.00011 -0.00137 0.06043 -0.01641 23 1PY 0.00796 0.00009 0.04298 -0.04976 0.03816 24 1PZ 0.00005 0.27544 -0.08068 0.00001 -0.00003 16 17 18 19 20 16 7 H 1S 0.86701 17 8 O 1S 0.00113 1.85906 18 1PX -0.00139 -0.09532 1.24107 19 1PY -0.04299 -0.25524 0.03584 1.38718 20 1PZ 0.08057 -0.00006 0.00000 -0.00011 1.90603 21 9 O 1S 0.00113 0.02511 -0.05278 -0.00373 0.00002 22 1PX -0.00138 -0.05278 -0.02845 -0.03200 -0.00003 23 1PY 0.04300 0.00375 0.03191 0.16151 -0.00001 24 1PZ 0.08062 0.00002 -0.00004 0.00001 0.06980 21 22 23 24 21 9 O 1S 1.85904 22 1PX -0.09529 1.24111 23 1PY 0.25525 -0.03593 1.38714 24 1PZ -0.00008 -0.00002 0.00014 1.90610 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13027 2 1PX 0.00000 0.87933 3 1PY 0.00000 0.00000 0.69035 4 1PZ 0.00000 0.00000 0.00000 1.10172 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12101 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84550 7 1PY 0.00000 0.97983 8 1PZ 0.00000 0.00000 1.08164 9 3 C 1S 0.00000 0.00000 0.00000 1.12107 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84533 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97988 12 1PZ 0.00000 1.08178 13 4 H 1S 0.00000 0.00000 0.86704 14 5 H 1S 0.00000 0.00000 0.00000 0.81076 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86701 17 8 O 1S 0.00000 1.85906 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38718 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90603 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85904 22 1PX 0.00000 1.24111 23 1PY 0.00000 0.00000 1.38714 24 1PZ 0.00000 0.00000 0.00000 1.90610 Gross orbital populations: 1 1 1 C 1S 1.13027 2 1PX 0.87933 3 1PY 0.69035 4 1PZ 1.10172 5 2 C 1S 1.12101 6 1PX 0.84550 7 1PY 0.97983 8 1PZ 1.08164 9 3 C 1S 1.12107 10 1PX 0.84533 11 1PY 0.97988 12 1PZ 1.08178 13 4 H 1S 0.86704 14 5 H 1S 0.81076 15 6 H 1S 0.81075 16 7 H 1S 0.86701 17 8 O 1S 1.85906 18 1PX 1.24107 19 1PY 1.38718 20 1PZ 1.90603 21 9 O 1S 1.85904 22 1PX 1.24111 23 1PY 1.38714 24 1PZ 1.90610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027977 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028066 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867038 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810751 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867009 0.000000 0.000000 8 O 0.000000 6.393338 0.000000 9 O 0.000000 0.000000 6.393389 Mulliken charges: 1 1 C 0.198331 2 C -0.027977 3 C -0.028066 4 H 0.132962 5 H 0.189236 6 H 0.189249 7 H 0.132991 8 O -0.393338 9 O -0.393389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464284 2 C 0.161259 3 C 0.161184 8 O -0.393338 9 O -0.393389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= -0.0001 Z= 0.0011 Tot= 0.3960 N-N= 1.171038413056D+02 E-N=-1.997901823758D+02 KE=-1.523819796273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184234 -0.968072 2 O -1.074287 -0.819367 3 O -0.982068 -0.883941 4 O -0.888679 -0.756555 5 O -0.816822 -0.678266 6 O -0.662711 -0.555669 7 O -0.635840 -0.525344 8 O -0.585021 -0.417079 9 O -0.580480 -0.466705 10 O -0.509946 -0.395645 11 O -0.496659 -0.285022 12 O -0.470913 -0.400953 13 O -0.465396 -0.252217 14 O -0.324626 -0.214263 15 V 0.023956 -0.208785 16 V 0.047273 -0.141188 17 V 0.069224 -0.101643 18 V 0.097527 -0.085553 19 V 0.149933 -0.060771 20 V 0.162797 -0.154355 21 V 0.173952 -0.233508 22 V 0.180756 -0.205787 23 V 0.198757 -0.178710 24 V 0.200375 -0.206306 Total kinetic energy from orbitals=-1.523819796273D+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 0.000118457 -0.000056093 -0.000010650 2 6 0.000054428 -0.000008343 0.000005257 3 6 -0.000058103 0.000046086 -0.000001335 4 1 -0.000052983 0.000006551 -0.000016951 5 1 -0.000006788 -0.000039017 -0.000003298 6 1 0.000014849 0.000014422 -0.000004115 7 1 -0.000048326 0.000007975 0.000019468 8 8 -0.000041429 0.000010792 0.000003974 9 8 0.000019896 0.000017628 0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118457 RMS 0.000036721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056139 RMS 0.000020362 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 0.07758 Eigenvalues --- 0.10079 0.11298 0.11672 0.16000 0.16000 Eigenvalues --- 0.22530 0.23578 0.33964 0.33964 0.35158 Eigenvalues --- 0.36239 0.37442 0.37443 0.42876 0.44649 Eigenvalues --- 0.53531 RFO step: Lambda=-9.58455093D-08 EMin= 1.06129927D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015726 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07390 0.00001 0.00000 0.00004 0.00004 2.07394 R2 2.07391 0.00001 0.00000 0.00003 0.00003 2.07394 R3 2.75684 -0.00003 0.00000 -0.00009 -0.00009 2.75675 R4 2.75651 0.00002 0.00000 0.00003 0.00003 2.75655 R5 2.54260 0.00006 0.00000 0.00011 0.00011 2.54271 R6 2.01886 0.00002 0.00000 0.00006 0.00006 2.01892 R7 2.65093 0.00002 0.00000 0.00006 0.00006 2.65099 R8 2.01883 0.00002 0.00000 0.00006 0.00006 2.01889 R9 2.65121 -0.00002 0.00000 -0.00004 -0.00004 2.65117 A1 2.03414 -0.00005 0.00000 -0.00052 -0.00052 2.03361 A2 1.89189 0.00002 0.00000 0.00017 0.00017 1.89205 A3 1.89211 0.00000 0.00000 0.00007 0.00007 1.89218 A4 1.89187 0.00002 0.00000 0.00019 0.00019 1.89206 A5 1.89211 0.00000 0.00000 0.00007 0.00007 1.89218 A6 1.85371 0.00002 0.00000 0.00007 0.00007 1.85378 A7 2.38494 0.00004 0.00000 0.00023 0.00023 2.38516 A8 1.93065 -0.00002 0.00000 -0.00005 -0.00005 1.93060 A9 1.96760 -0.00002 0.00000 -0.00017 -0.00017 1.96742 A10 2.38551 0.00000 0.00000 -0.00002 -0.00002 2.38548 A11 1.93046 0.00000 0.00000 0.00004 0.00004 1.93050 A12 1.96722 0.00000 0.00000 -0.00001 -0.00001 1.96720 A13 1.85494 0.00000 0.00000 -0.00001 -0.00001 1.85493 A14 1.85502 0.00000 0.00000 -0.00005 -0.00005 1.85497 D1 -2.02964 -0.00002 0.00000 -0.00040 -0.00040 -2.03004 D2 2.03047 0.00002 0.00000 0.00001 0.00001 2.03049 D3 0.00042 0.00000 0.00000 -0.00020 -0.00020 0.00022 D4 2.02945 0.00003 0.00000 0.00052 0.00052 2.02997 D5 -2.03036 -0.00003 0.00000 -0.00004 -0.00004 -2.03040 D6 -0.00046 0.00000 0.00000 0.00025 0.00025 -0.00021 D7 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D8 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14154 D9 3.14150 0.00000 0.00000 0.00012 0.00012 -3.14156 D10 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D11 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00015 D12 3.14131 0.00000 0.00000 0.00018 0.00018 3.14149 D13 0.00034 0.00000 0.00000 -0.00021 -0.00021 0.00012 D14 -3.14124 0.00000 0.00000 -0.00024 -0.00024 -3.14148 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000528 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.792406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4589 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4028 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0683 -DE/DX = 0.0 ! ! R9 R(3,9) 1.403 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5475 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.3971 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4097 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.3964 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4098 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2097 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6467 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.6182 -DE/DX = 0.0 ! ! A9 A(5,2,8) 112.7351 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6795 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.6073 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7132 -DE/DX = 0.0 ! ! A13 A(1,8,2) 106.2801 -DE/DX = 0.0 ! ! A14 A(1,9,3) 106.2847 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -116.2898 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 116.3376 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.024 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 116.279 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -116.3308 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -0.0263 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0007 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 180.0006 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -180.0053 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.004 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -0.013 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 179.9836 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 0.0193 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) -179.9798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260062 0.448916 0.000000 2 6 0 4.448950 -0.223631 -0.000131 3 6 0 4.448878 1.121855 -0.000096 4 1 0 1.683244 0.448722 0.933652 5 1 0 5.182397 -1.000414 -0.000024 6 1 0 5.181788 1.899125 0.000060 7 1 0 1.682651 0.448688 -0.933290 8 8 0 3.136017 -0.717687 -0.000266 9 8 0 3.135660 1.615572 -0.000298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289880 0.000000 3 C 2.289926 1.345486 0.000000 4 H 1.097463 2.995520 2.995618 0.000000 5 H 3.261993 1.068333 2.245457 3.900746 0.000000 6 H 3.261838 2.245695 1.068319 3.900650 2.899539 7 H 1.097467 2.995865 2.996000 1.866942 3.901167 8 O 1.458856 1.402813 2.259982 2.084049 2.065818 9 O 1.458684 2.259955 1.402960 2.084062 3.321523 6 7 8 9 6 H 0.000000 7 H 3.901137 0.000000 8 O 3.321579 2.084043 0.000000 9 O 2.065682 2.084065 2.333259 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 -1.183381 -0.000085 0.000144 2 6 0 1.005507 -0.672632 0.000013 3 6 0 1.005435 0.672854 0.000048 4 1 0 -1.760199 -0.000279 0.933796 5 1 0 1.738954 -1.449415 0.000120 6 1 0 1.738345 1.450124 0.000204 7 1 0 -1.760792 -0.000313 -0.933146 8 8 0 -0.307426 -1.166688 -0.000122 9 8 0 -0.307783 1.166571 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847476 8.3680518 4.3918245 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C3H4O2|CH3114|08-Mar-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||dioxole_optfreq_min_PM6_MOs_1||0,1|C,2.2600619,0.4489164,0.|C ,4.4489499,-0.2236306,-0.000131|C,4.4488779,1.1218554,-0.000096|H,1.68 32439,0.4487224,0.933652|H,5.1823969,-1.0004136,-0.000024|H,5.1817879, 1.8991254,0.00006|H,1.6826509,0.4486884,-0.93329|O,3.1360169,-0.717686 6,-0.000266|O,3.1356599,1.6155724,-0.000298||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0880313|RMSD=3.608e-009|RMSF=3.672e-005|Dipole=0.15581 22,-0.0000441,0.0004329|PG=C01 [X(C3H4O2)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 15:43:32 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\dioxole\dioxole_optfreq_min_PM6_MOs_1.chk" ----------------------------- dioxole_optfreq_min_PM6_MOs_1 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2600619,0.4489164,0. C,0,4.4489499,-0.2236306,-0.000131 C,0,4.4488779,1.1218554,-0.000096 H,0,1.6832439,0.4487224,0.933652 H,0,5.1823969,-1.0004136,-0.000024 H,0,5.1817879,1.8991254,0.00006 H,0,1.6826509,0.4486884,-0.93329 O,0,3.1360169,-0.7176866,-0.000266 O,0,3.1356599,1.6155724,-0.000298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4589 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0683 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4028 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0683 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.403 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5475 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.3971 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4097 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.3964 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4098 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2097 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6467 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 110.6182 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 112.7351 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6795 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.6073 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 112.7132 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 106.2801 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 106.2847 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -116.2898 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 116.3376 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) 0.024 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 116.279 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -116.3308 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) -0.0263 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0007 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) -179.9994 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 179.9947 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.004 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,1) -0.013 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,1) 179.9836 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,1) 0.0193 calculate D2E/DX2 analytically ! ! D14 D(6,3,9,1) -179.9798 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 2.260062 0.448916 0.000000 2 6 0 4.448950 -0.223631 -0.000131 3 6 0 4.448878 1.121855 -0.000096 4 1 0 1.683244 0.448722 0.933652 5 1 0 5.182397 -1.000414 -0.000024 6 1 0 5.181788 1.899125 0.000060 7 1 0 1.682651 0.448688 -0.933290 8 8 0 3.136017 -0.717687 -0.000266 9 8 0 3.135660 1.615572 -0.000298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289880 0.000000 3 C 2.289926 1.345486 0.000000 4 H 1.097463 2.995520 2.995618 0.000000 5 H 3.261993 1.068333 2.245457 3.900746 0.000000 6 H 3.261838 2.245695 1.068319 3.900650 2.899539 7 H 1.097467 2.995865 2.996000 1.866942 3.901167 8 O 1.458856 1.402813 2.259982 2.084049 2.065818 9 O 1.458684 2.259955 1.402960 2.084062 3.321523 6 7 8 9 6 H 0.000000 7 H 3.901137 0.000000 8 O 3.321579 2.084043 0.000000 9 O 2.065682 2.084065 2.333259 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 -1.183381 -0.000085 0.000144 2 6 0 1.005507 -0.672632 0.000013 3 6 0 1.005435 0.672854 0.000048 4 1 0 -1.760199 -0.000279 0.933796 5 1 0 1.738954 -1.449415 0.000120 6 1 0 1.738345 1.450124 0.000204 7 1 0 -1.760792 -0.000313 -0.933146 8 8 0 -0.307426 -1.166688 -0.000122 9 8 0 -0.307783 1.166571 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847476 8.3680518 4.3918245 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.236266100332 -0.000160599770 0.000272319482 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 C2 Shell 2 SP 6 bf 5 - 8 1.900132655122 -1.271090567069 0.000024765358 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 C3 Shell 3 SP 6 bf 9 - 12 1.899996795110 1.271509488573 0.000090905773 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 H4 Shell 4 S 6 bf 13 - 13 -3.326294148880 -0.000527120783 1.764618902903 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 H5 Shell 5 S 6 bf 14 - 14 3.286146502488 -2.738997810920 0.000226966054 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 H6 Shell 6 S 6 bf 15 - 15 3.284996090856 2.740336810791 0.000385703050 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 H7 Shell 7 S 6 bf 16 - 16 -3.327414756482 -0.000591371383 -1.763390183079 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 O8 Shell 8 SP 6 bf 17 - 20 -0.580951219244 -2.204720905954 -0.000230347670 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 O9 Shell 9 SP 6 bf 21 - 24 -0.581625504179 2.204499601190 -0.000290818906 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 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 117.1038413056 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\dioxole\dioxole_optfreq_min_PM6_MOs_1.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) = -0.880312864696E-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=9.38D-10 Max=4.36D-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 -- -1.18423 -1.07429 -0.98207 -0.88868 -0.81682 Alpha occ. eigenvalues -- -0.66271 -0.63584 -0.58502 -0.58048 -0.50995 Alpha occ. eigenvalues -- -0.49666 -0.47091 -0.46540 -0.32463 Alpha virt. eigenvalues -- 0.02396 0.04727 0.06922 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16280 0.17395 0.18076 0.19876 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.07429 -0.98207 -0.88868 -0.81682 1 1 C 1S 0.32600 0.00017 -0.42037 0.48815 0.00001 2 1PX 0.19673 0.00003 0.02616 -0.12649 0.00004 3 1PY 0.00004 0.24414 0.00002 -0.00011 -0.29842 4 1PZ -0.00003 0.00000 0.00003 0.00005 0.00001 5 2 C 1S 0.30243 -0.15643 0.46783 0.20692 -0.35749 6 1PX -0.18270 0.14623 0.06729 0.16011 -0.01316 7 1PY 0.07668 0.11885 0.13147 0.21936 0.26194 8 1PZ -0.00001 0.00001 0.00001 0.00005 0.00000 9 3 C 1S 0.30234 0.15634 0.46790 0.20690 0.35751 10 1PX -0.18262 -0.14622 0.06720 0.16013 0.01299 11 1PY -0.07677 0.11876 -0.13140 -0.21932 0.26197 12 1PZ -0.00002 -0.00002 0.00000 0.00005 0.00000 13 4 H 1S 0.09987 0.00005 -0.19032 0.25363 0.00003 14 5 H 1S 0.06464 -0.06344 0.19142 0.07326 -0.27374 15 6 H 1S 0.06461 0.06343 0.19142 0.07319 0.27376 16 7 H 1S 0.09985 0.00005 -0.19035 0.25362 0.00003 17 8 O 1S 0.48039 -0.62723 -0.15213 -0.36147 0.13943 18 1PX 0.07058 -0.06809 0.26698 -0.16040 -0.40037 19 1PY 0.21672 -0.09019 -0.05770 0.17370 0.06481 20 1PZ 0.00004 -0.00004 -0.00001 0.00005 0.00001 21 9 O 1S 0.48030 0.62730 -0.15191 -0.36162 -0.13934 22 1PX 0.07054 0.06794 0.26704 -0.16034 0.40038 23 1PY -0.21670 -0.09027 0.05778 -0.17372 0.06488 24 1PZ 0.00005 0.00005 -0.00001 0.00005 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63584 -0.58502 -0.58048 -0.50995 1 1 C 1S -0.12186 0.00006 0.15407 -0.00018 -0.07259 2 1PX 0.32907 0.00006 -0.33054 0.00049 -0.40833 3 1PY 0.00001 0.00003 0.00039 0.37327 -0.00006 4 1PZ -0.00012 0.59817 -0.00019 -0.00004 0.00023 5 2 C 1S -0.10187 -0.00006 -0.01686 -0.19193 0.04043 6 1PX -0.26843 -0.00023 -0.32738 -0.33083 -0.09722 7 1PY 0.29006 -0.00014 -0.22272 0.13401 0.42775 8 1PZ -0.00006 0.21982 -0.00023 -0.00007 -0.00006 9 3 C 1S -0.10191 -0.00005 -0.01643 0.19205 0.04047 10 1PX -0.26835 -0.00022 -0.32647 0.33171 -0.09678 11 1PY -0.29013 0.00014 0.22300 0.13366 -0.42770 12 1PZ -0.00007 0.21979 -0.00022 0.00011 -0.00011 13 4 H 1S -0.18058 0.32935 0.20730 -0.00035 0.12911 14 5 H 1S -0.30209 -0.00006 -0.04901 -0.33243 -0.26284 15 6 H 1S -0.30211 -0.00004 -0.04803 0.33265 -0.26262 16 7 H 1S -0.18057 -0.32920 0.20764 -0.00032 0.12898 17 8 O 1S -0.18853 -0.00012 -0.17709 0.08011 0.13987 18 1PX 0.04364 0.00027 0.44687 0.36568 -0.00716 19 1PY 0.33250 0.00000 0.02678 -0.12106 -0.33838 20 1PZ -0.00004 0.40540 -0.00024 -0.00016 -0.00001 21 9 O 1S -0.18851 -0.00013 -0.17708 -0.07983 0.14006 22 1PX 0.04377 0.00023 0.44577 -0.36690 -0.00753 23 1PY -0.33245 0.00000 -0.02677 -0.12124 0.33892 24 1PZ -0.00004 0.40543 -0.00021 0.00014 -0.00011 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47091 -0.46540 -0.32463 0.02396 1 1 C 1S -0.00001 -0.00004 -0.00001 0.00000 0.00001 2 1PX 0.00028 -0.00021 -0.00002 -0.00001 0.00001 3 1PY -0.23912 -0.00002 -0.00014 0.00001 0.00036 4 1PZ 0.00001 -0.41902 -0.00166 -0.13218 0.00001 5 2 C 1S 0.07716 0.00002 0.00009 0.00002 -0.00005 6 1PX -0.19878 -0.00013 0.00000 0.00005 0.00005 7 1PY 0.03501 0.00005 0.00004 0.00002 0.00008 8 1PZ 0.00009 0.47792 -0.20043 -0.47320 0.67757 9 3 C 1S -0.07719 0.00001 -0.00008 0.00001 0.00003 10 1PX 0.19904 -0.00016 -0.00001 0.00006 0.00000 11 1PY 0.03539 -0.00007 -0.00003 0.00001 0.00009 12 1PZ -0.00009 0.47630 0.20420 -0.47332 -0.67752 13 4 H 1S -0.00009 -0.30740 -0.00125 -0.16665 0.00000 14 5 H 1S -0.08357 -0.00005 0.00002 -0.00002 0.00006 15 6 H 1S 0.08386 -0.00007 -0.00005 -0.00002 -0.00007 16 7 H 1S -0.00010 0.30741 0.00125 0.16658 0.00000 17 8 O 1S -0.19802 -0.00001 -0.00007 -0.00001 0.00010 18 1PX 0.13504 0.00003 -0.00002 -0.00002 -0.00001 19 1PY 0.60030 -0.00007 0.00045 -0.00004 0.00018 20 1PZ 0.00045 0.30282 -0.67634 0.48942 -0.20237 21 9 O 1S 0.19798 0.00000 0.00009 -0.00002 -0.00010 22 1PX -0.13544 0.00004 -0.00002 -0.00004 0.00004 23 1PY 0.59994 0.00009 0.00052 0.00006 0.00018 24 1PZ -0.00047 0.29742 0.67874 0.48941 0.20227 16 17 18 19 20 V V V V V Eigenvalues -- 0.04727 0.06922 0.09753 0.14993 0.16280 1 1 C 1S -0.00013 0.31447 0.27076 0.00011 -0.00012 2 1PX -0.00045 0.45224 0.45139 -0.00001 0.00013 3 1PY 0.66802 0.00008 0.00040 0.43600 -0.12333 4 1PZ -0.00001 -0.00015 -0.00011 0.00000 -0.00001 5 2 C 1S -0.10334 0.14853 -0.12644 0.32224 0.43202 6 1PX 0.28626 -0.30091 0.35579 -0.33618 0.20714 7 1PY 0.16575 -0.09382 0.10714 -0.05583 0.45121 8 1PZ -0.00027 -0.00002 0.00003 -0.00007 0.00004 9 3 C 1S 0.10336 0.14852 -0.12613 -0.32213 -0.43226 10 1PX -0.28666 -0.30123 0.35558 0.33623 -0.20718 11 1PY 0.16576 0.09383 -0.10694 -0.05570 0.45092 12 1PZ 0.00028 -0.00005 0.00008 0.00009 -0.00002 13 4 H 1S -0.00005 -0.08621 0.06844 -0.00003 0.00015 14 5 H 1S 0.12371 -0.00961 -0.13946 -0.09877 -0.21091 15 6 H 1S -0.12349 -0.00959 -0.13967 0.09869 0.21115 16 7 H 1S -0.00005 -0.08626 0.06854 -0.00003 0.00013 17 8 O 1S 0.19789 -0.16534 0.02529 -0.03030 0.02511 18 1PX -0.02174 -0.15046 0.40150 -0.41747 0.08874 19 1PY 0.31916 -0.41133 -0.14661 0.00748 -0.07907 20 1PZ 0.00020 -0.00007 0.00000 0.00002 -0.00001 21 9 O 1S -0.19789 -0.16543 0.02503 0.03021 -0.02506 22 1PX 0.02133 -0.15066 0.40144 0.41748 -0.08860 23 1PY 0.31883 0.41143 0.14711 0.00771 -0.07908 24 1PZ -0.00023 -0.00008 -0.00001 -0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17395 0.18076 0.19876 0.20037 1 1 C 1S -0.50729 -0.00002 0.00049 0.07296 2 1PX 0.38836 0.00021 0.00023 0.03514 3 1PY 0.00018 0.00001 -0.05716 0.00039 4 1PZ -0.00015 0.67018 0.00000 -0.00011 5 2 C 1S -0.00076 -0.00003 -0.06275 -0.31041 6 1PX -0.06061 -0.00005 -0.30304 -0.16354 7 1PY -0.00471 0.00004 0.40693 0.30002 8 1PZ -0.00001 0.00878 -0.00004 -0.00002 9 3 C 1S -0.00057 -0.00004 0.05879 -0.31103 10 1PX -0.06046 -0.00006 0.30072 -0.16710 11 1PY 0.00450 -0.00003 0.40317 -0.30553 12 1PZ -0.00002 0.00879 0.00007 -0.00004 13 4 H 1S 0.53329 -0.51894 -0.00019 -0.02574 14 5 H 1S 0.04313 0.00008 0.48695 0.51629 15 6 H 1S 0.04299 0.00009 -0.48028 0.52244 16 7 H 1S 0.53324 0.51898 -0.00019 -0.02588 17 8 O 1S -0.03113 0.00000 -0.02849 -0.00171 18 1PX -0.07031 -0.00003 -0.00073 0.08973 19 1PY -0.00984 -0.00001 -0.06939 -0.05139 20 1PZ 0.00002 -0.07765 0.00000 0.00002 21 9 O 1S -0.03114 -0.00001 0.02844 -0.00205 22 1PX -0.07024 -0.00004 0.00188 0.08976 23 1PY 0.00988 0.00000 -0.06866 0.05230 24 1PZ 0.00002 -0.07770 0.00000 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13027 2 1PX -0.13999 0.87933 3 1PY -0.00003 0.00006 0.69035 4 1PZ 0.00005 0.00008 0.00001 1.10172 5 2 C 1S 0.01964 0.00203 -0.04321 -0.00001 1.12101 6 1PX -0.04054 0.00986 -0.07295 0.00001 0.13656 7 1PY -0.04781 -0.02946 -0.01525 0.00002 -0.02734 8 1PZ -0.00002 -0.00001 -0.00006 -0.01178 0.00001 9 3 C 1S 0.01964 0.00201 0.04324 -0.00001 0.34073 10 1PX -0.04055 0.00983 0.07300 0.00001 0.01638 11 1PY 0.04781 0.02949 -0.01527 -0.00002 -0.51344 12 1PZ -0.00002 0.00000 0.00004 -0.01177 -0.00002 13 4 H 1S 0.56196 -0.39599 -0.00010 0.69572 0.02757 14 5 H 1S 0.04951 0.06475 -0.07582 -0.00002 0.62074 15 6 H 1S 0.04951 0.06470 0.07580 -0.00002 -0.03992 16 7 H 1S 0.56195 -0.39644 -0.00012 -0.69547 0.02760 17 8 O 1S 0.05906 0.15121 -0.23502 -0.00004 0.08956 18 1PX -0.20711 -0.17813 0.41454 0.00008 0.38961 19 1PY 0.33574 0.51600 -0.46014 -0.00016 0.17396 20 1PZ 0.00006 0.00009 -0.00014 0.10408 0.00004 21 9 O 1S 0.05911 0.15118 0.23513 -0.00005 0.01901 22 1PX -0.20710 -0.17784 -0.41452 0.00009 0.01403 23 1PY -0.33591 -0.51596 -0.46028 0.00017 0.06810 24 1PZ 0.00006 0.00009 0.00017 0.10415 0.00001 6 7 8 9 10 6 1PX 0.84550 7 1PY -0.10787 0.97983 8 1PZ -0.00005 -0.00002 1.08164 9 3 C 1S 0.01628 0.51351 0.00002 1.12107 10 1PX 0.16198 0.04176 -0.00011 0.13656 0.84533 11 1PY -0.04162 -0.57231 -0.00005 0.02737 0.10786 12 1PZ -0.00009 -0.00002 0.91798 0.00002 -0.00005 13 4 H 1S -0.04458 -0.01030 0.00912 0.02757 -0.04461 14 5 H 1S 0.51281 -0.53933 0.00006 -0.03991 0.02823 15 6 H 1S 0.02819 -0.03266 0.00002 0.62078 0.51254 16 7 H 1S -0.04462 -0.01032 -0.00911 0.02760 -0.04465 17 8 O 1S -0.28317 -0.10417 -0.00005 0.01902 0.03943 18 1PX -0.66088 -0.28767 -0.00008 0.01404 -0.04921 19 1PY -0.34822 0.00785 -0.00008 -0.06814 0.02501 20 1PZ -0.00011 -0.00004 0.27560 0.00000 0.00006 21 9 O 1S 0.03941 0.03297 0.00003 0.08950 -0.28318 22 1PX -0.04916 -0.05085 0.00000 0.38952 -0.66111 23 1PY -0.02498 0.03680 -0.00005 -0.17379 0.34806 24 1PZ 0.00006 0.00001 -0.27274 0.00006 -0.00017 11 12 13 14 15 11 1PY 0.97988 12 1PZ 0.00001 1.08178 13 4 H 1S 0.01029 0.00912 0.86704 14 5 H 1S 0.03263 0.00002 -0.00165 0.81076 15 6 H 1S 0.53955 0.00009 -0.00165 0.02455 0.81075 16 7 H 1S 0.01030 -0.00911 -0.05570 -0.00165 -0.00166 17 8 O 1S -0.03298 0.00001 0.00114 -0.00829 0.02525 18 1PX 0.05083 -0.00001 -0.00138 -0.01644 0.06041 19 1PY 0.03682 0.00005 -0.04298 -0.03815 0.04979 20 1PZ 0.00000 -0.27285 -0.08062 -0.00003 0.00001 21 9 O 1S 0.10407 -0.00006 0.00115 0.02526 -0.00829 22 1PX 0.28744 -0.00011 -0.00137 0.06043 -0.01641 23 1PY 0.00796 0.00009 0.04298 -0.04976 0.03816 24 1PZ 0.00005 0.27544 -0.08068 0.00001 -0.00003 16 17 18 19 20 16 7 H 1S 0.86701 17 8 O 1S 0.00113 1.85906 18 1PX -0.00139 -0.09532 1.24107 19 1PY -0.04299 -0.25524 0.03584 1.38718 20 1PZ 0.08057 -0.00006 0.00000 -0.00011 1.90603 21 9 O 1S 0.00113 0.02511 -0.05278 -0.00373 0.00002 22 1PX -0.00138 -0.05278 -0.02845 -0.03200 -0.00003 23 1PY 0.04300 0.00375 0.03191 0.16151 -0.00001 24 1PZ 0.08062 0.00002 -0.00004 0.00001 0.06980 21 22 23 24 21 9 O 1S 1.85904 22 1PX -0.09529 1.24111 23 1PY 0.25525 -0.03593 1.38714 24 1PZ -0.00008 -0.00002 0.00014 1.90610 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13027 2 1PX 0.00000 0.87933 3 1PY 0.00000 0.00000 0.69035 4 1PZ 0.00000 0.00000 0.00000 1.10172 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12101 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84550 7 1PY 0.00000 0.97983 8 1PZ 0.00000 0.00000 1.08164 9 3 C 1S 0.00000 0.00000 0.00000 1.12107 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84533 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97988 12 1PZ 0.00000 1.08178 13 4 H 1S 0.00000 0.00000 0.86704 14 5 H 1S 0.00000 0.00000 0.00000 0.81076 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86701 17 8 O 1S 0.00000 1.85906 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38718 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90603 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85904 22 1PX 0.00000 1.24111 23 1PY 0.00000 0.00000 1.38714 24 1PZ 0.00000 0.00000 0.00000 1.90610 Gross orbital populations: 1 1 1 C 1S 1.13027 2 1PX 0.87933 3 1PY 0.69035 4 1PZ 1.10172 5 2 C 1S 1.12101 6 1PX 0.84550 7 1PY 0.97983 8 1PZ 1.08164 9 3 C 1S 1.12107 10 1PX 0.84533 11 1PY 0.97988 12 1PZ 1.08178 13 4 H 1S 0.86704 14 5 H 1S 0.81076 15 6 H 1S 0.81075 16 7 H 1S 0.86701 17 8 O 1S 1.85906 18 1PX 1.24107 19 1PY 1.38718 20 1PZ 1.90603 21 9 O 1S 1.85904 22 1PX 1.24111 23 1PY 1.38714 24 1PZ 1.90610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801669 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027977 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028066 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867038 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810751 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867009 0.000000 0.000000 8 O 0.000000 6.393338 0.000000 9 O 0.000000 0.000000 6.393389 Mulliken charges: 1 1 C 0.198331 2 C -0.027977 3 C -0.028066 4 H 0.132962 5 H 0.189236 6 H 0.189249 7 H 0.132991 8 O -0.393338 9 O -0.393389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464284 2 C 0.161259 3 C 0.161184 8 O -0.393338 9 O -0.393389 APT charges: 1 1 C 0.361042 2 C 0.081527 3 C 0.081288 4 H 0.094065 5 H 0.236788 6 H 0.236819 7 H 0.094114 8 O -0.592818 9 O -0.592821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549221 2 C 0.318315 3 C 0.318108 8 O -0.592818 9 O -0.592821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3960 Y= -0.0001 Z= 0.0011 Tot= 0.3960 N-N= 1.171038413056D+02 E-N=-1.997901823748D+02 KE=-1.523819796242D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184234 -0.968072 2 O -1.074287 -0.819367 3 O -0.982068 -0.883941 4 O -0.888679 -0.756555 5 O -0.816822 -0.678266 6 O -0.662711 -0.555669 7 O -0.635840 -0.525344 8 O -0.585021 -0.417079 9 O -0.580480 -0.466705 10 O -0.509946 -0.395645 11 O -0.496659 -0.285022 12 O -0.470913 -0.400953 13 O -0.465396 -0.252217 14 O -0.324626 -0.214263 15 V 0.023956 -0.208785 16 V 0.047273 -0.141188 17 V 0.069224 -0.101643 18 V 0.097527 -0.085553 19 V 0.149933 -0.060771 20 V 0.162797 -0.154355 21 V 0.173952 -0.233508 22 V 0.180756 -0.205787 23 V 0.198757 -0.178710 24 V 0.200375 -0.206306 Total kinetic energy from orbitals=-1.523819796242D+01 Exact polarizability: 32.805 0.001 47.205 0.001 0.001 11.154 Approx polarizability: 25.493 0.000 38.700 0.001 0.000 6.710 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 --- -4.7926 -4.5190 -1.8177 -0.0005 0.0741 0.1825 Low frequencies --- 215.3111 404.6359 695.3177 Diagonal vibrational polarizability: 4.3752262 5.1825525 21.5932527 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 -- 215.3110 404.6358 695.3177 Red. masses -- 2.8367 2.8985 6.8730 Frc consts -- 0.0775 0.2796 1.9578 IR Inten -- 31.2898 0.0000 0.7685 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 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 -0.02 0.00 4 1 0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 -0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 0.34 0.00 7 1 -0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.2897 797.8837 825.9433 Red. masses -- 1.5056 8.3759 1.1868 Frc consts -- 0.5582 3.1417 0.4770 IR Inten -- 0.0001 5.3876 81.1488 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 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.3000 987.9561 1023.3320 Red. masses -- 2.3215 1.4894 1.0389 Frc consts -- 1.3064 0.8565 0.6410 IR Inten -- 78.9471 2.8843 0.0003 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 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.41 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 9 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1045.9042 1047.2041 1121.2521 Red. masses -- 2.1394 6.1984 2.4450 Frc consts -- 1.3789 4.0049 1.8111 IR Inten -- 27.3945 57.8635 2.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.01 0.00 -0.03 -0.26 0.00 0.12 0.00 0.00 2 6 -0.01 -0.02 0.00 0.34 0.01 0.00 -0.16 0.01 0.00 3 6 -0.04 0.02 0.00 -0.34 0.00 0.00 -0.16 -0.01 0.00 4 1 0.24 0.01 0.02 -0.03 0.35 0.00 0.15 0.00 0.04 5 1 -0.45 -0.42 0.00 0.42 0.18 0.00 0.37 0.53 0.00 6 1 -0.47 0.43 0.00 -0.32 0.09 0.00 0.37 -0.53 0.00 7 1 0.24 0.01 -0.02 -0.03 0.36 0.00 0.15 0.00 -0.04 8 8 -0.08 0.07 0.00 -0.23 0.06 0.00 0.04 0.15 0.00 9 8 -0.06 -0.06 0.00 0.25 0.07 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.1891 1197.7195 1284.4405 Red. masses -- 3.2867 1.2764 1.1298 Frc consts -- 2.7018 1.0788 1.0982 IR Inten -- 145.7732 2.6199 3.3492 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 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.51 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.9597 1698.9053 2659.6157 Red. masses -- 1.6734 7.5856 1.0966 Frc consts -- 1.6842 12.8997 4.5700 IR Inten -- 27.2340 18.5190 39.1217 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 6 -0.09 -0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 3 6 0.09 -0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 0.02 0.00 -0.02 -0.40 0.00 0.58 5 1 0.19 0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 -0.19 0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 0.02 0.00 0.02 0.40 0.00 0.58 8 8 0.06 0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 8 -0.06 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9105 2770.9313 2784.7113 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4555 4.8663 5.0046 IR Inten -- 32.7878 236.5984 131.3401 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 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 4 1 0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 0.02 -0.02 0.00 0.49 -0.51 0.00 -0.49 0.50 0.00 6 1 0.02 0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.80583 215.67041 410.93199 X -0.00063 1.00000 0.00000 Y 1.00000 0.00063 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41680 0.40160 0.21077 Rotational constants (GHZ): 8.68475 8.36805 4.39182 Zero-point vibrational energy 164586.5 (Joules/Mol) 39.33712 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.78 582.18 1000.41 1141.37 1147.98 (Kelvin) 1188.35 1406.12 1421.45 1472.34 1504.82 1506.69 1613.23 1699.47 1723.25 1848.02 1880.42 2444.34 3826.59 3880.25 3986.75 4006.57 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067908 Thermal correction to Gibbs Free Energy= 0.035754 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= -0.052277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.832 67.674 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 4.510 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358299D-16 -16.445754 -37.867749 Total V=0 0.244634D+13 12.388517 28.525615 Vib (Bot) 0.307005D-28 -28.512855 -65.653275 Vib (Bot) 1 0.920477D+00 -0.035987 -0.082863 Vib (Bot) 2 0.438986D+00 -0.357549 -0.823287 Vib (V=0) 0.209612D+01 0.321416 0.740089 Vib (V=0) 1 0.154751D+01 0.189634 0.436647 Vib (V=0) 2 0.116536D+01 0.066461 0.153033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485798D+05 4.686456 10.790963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118457 -0.000056093 -0.000010650 2 6 0.000054428 -0.000008343 0.000005257 3 6 -0.000058103 0.000046086 -0.000001336 4 1 -0.000052983 0.000006551 -0.000016950 5 1 -0.000006788 -0.000039017 -0.000003298 6 1 0.000014849 0.000014422 -0.000004115 7 1 -0.000048326 0.000007975 0.000019468 8 8 -0.000041430 0.000010792 0.000003975 9 8 0.000019896 0.000017628 0.000007649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118457 RMS 0.000036721 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056139 RMS 0.000020362 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 0.05655 Eigenvalues --- 0.07581 0.07803 0.08288 0.08823 0.09279 Eigenvalues --- 0.18557 0.23973 0.25104 0.25626 0.27009 Eigenvalues --- 0.27876 0.30407 0.33112 0.34813 0.43316 Eigenvalues --- 0.69007 Angle between quadratic step and forces= 46.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027808 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07390 0.00001 0.00000 0.00007 0.00007 2.07398 R2 2.07391 0.00001 0.00000 0.00007 0.00007 2.07398 R3 2.75684 -0.00003 0.00000 -0.00029 -0.00029 2.75655 R4 2.75651 0.00002 0.00000 0.00004 0.00004 2.75655 R5 2.54260 0.00006 0.00000 0.00006 0.00006 2.54266 R6 2.01886 0.00002 0.00000 0.00006 0.00006 2.01892 R7 2.65093 0.00002 0.00000 0.00018 0.00018 2.65111 R8 2.01883 0.00002 0.00000 0.00009 0.00009 2.01892 R9 2.65121 -0.00002 0.00000 -0.00010 -0.00010 2.65111 A1 2.03414 -0.00005 0.00000 -0.00094 -0.00094 2.03320 A2 1.89189 0.00002 0.00000 0.00034 0.00034 1.89223 A3 1.89211 0.00000 0.00000 0.00012 0.00012 1.89223 A4 1.89187 0.00002 0.00000 0.00035 0.00035 1.89223 A5 1.89211 0.00000 0.00000 0.00012 0.00012 1.89223 A6 1.85371 0.00002 0.00000 0.00009 0.00009 1.85380 A7 2.38494 0.00004 0.00000 0.00048 0.00048 2.38541 A8 1.93065 -0.00002 0.00000 -0.00012 -0.00012 1.93053 A9 1.96760 -0.00002 0.00000 -0.00035 -0.00035 1.96725 A10 2.38551 0.00000 0.00000 -0.00009 -0.00009 2.38541 A11 1.93046 0.00000 0.00000 0.00007 0.00007 1.93053 A12 1.96722 0.00000 0.00000 0.00003 0.00003 1.96725 A13 1.85494 0.00000 0.00000 0.00003 0.00003 1.85496 A14 1.85502 0.00000 0.00000 -0.00005 -0.00005 1.85496 D1 -2.02964 -0.00002 0.00000 -0.00077 -0.00077 -2.03041 D2 2.03047 0.00002 0.00000 -0.00006 -0.00006 2.03041 D3 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D4 2.02945 0.00003 0.00000 0.00096 0.00096 2.03041 D5 -2.03036 -0.00003 0.00000 -0.00006 -0.00006 -2.03041 D6 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D12 3.14131 0.00000 0.00000 0.00029 0.00029 3.14159 D13 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D14 -3.14124 0.00000 0.00000 -0.00035 -0.00035 3.14159 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-8.587605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4589 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R7 R(2,8) 1.4028 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0683 -DE/DX = 0.0 ! ! R9 R(3,9) 1.403 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.5475 -DE/DX = -0.0001 ! ! A2 A(4,1,8) 108.3971 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4097 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.3964 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4098 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2097 -DE/DX = 0.0 ! ! A7 A(3,2,5) 136.6467 -DE/DX = 0.0 ! ! A8 A(3,2,8) 110.6182 -DE/DX = 0.0 ! ! A9 A(5,2,8) 112.7351 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6795 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.6073 -DE/DX = 0.0 ! ! A12 A(6,3,9) 112.7132 -DE/DX = 0.0 ! ! A13 A(1,8,2) 106.2801 -DE/DX = 0.0 ! ! A14 A(1,9,3) 106.2847 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -116.2898 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 116.3376 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.024 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 116.279 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -116.3308 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) -0.0263 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0007 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) -179.9994 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -180.0053 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.004 -DE/DX = 0.0 ! ! D11 D(3,2,8,1) -0.013 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) 179.9836 -DE/DX = 0.0 ! ! D13 D(2,3,9,1) 0.0193 -DE/DX = 0.0 ! ! D14 D(6,3,9,1) 180.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C3H4O2|CH3114|08-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||dio xole_optfreq_min_PM6_MOs_1||0,1|C,2.2600619,0.4489164,0.|C,4.4489499,- 0.2236306,-0.000131|C,4.4488779,1.1218554,-0.000096|H,1.6832439,0.4487 224,0.933652|H,5.1823969,-1.0004136,-0.000024|H,5.1817879,1.8991254,0. 00006|H,1.6826509,0.4486884,-0.93329|O,3.1360169,-0.7176866,-0.000266| O,3.1356599,1.6155724,-0.000298||Version=EM64W-G09RevD.01|State=1-A|HF =-0.0880313|RMSD=3.105e-010|RMSF=3.672e-005|ZeroPoint=0.0626877|Therma l=0.0669643|Dipole=0.1558122,-0.0000441,0.0004329|DipoleDeriv=0.540035 5,-0.0000417,-0.0002614,0.0000389,0.3746345,-0.0000129,-0.0002599,-0.0 000244,0.1684565,0.354204,0.7812502,0.0000363,0.5202196,0.0169612,0.00 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3,-0.07049082,0.00000566,-0.02186263,0.39143711,0.00002234,0.00004938, -0.04227754,-0.00000669,0.00000875,0.00872558,-0.00002358,0.00001992,- 0.02603808,0.01665237,0.01319173,-0.00042660,-0.00000021,-0.00000051,0 .00505721,-0.00000346,-0.00000262,0.00254840,-0.01663894,-0.01318006,- 0.00041044,0.00000149,-0.00000371,0.00428188,-0.00000333,-0.00008287,0 .04853922||-0.00011846,0.00005609,0.00001065,-0.00005443,0.00000834,-0 .00000526,0.00005810,-0.00004609,0.00000134,0.00005298,-0.00000655,0.0 0001695,0.00000679,0.00003902,0.00000330,-0.00001485,-0.00001442,0.000 00411,0.00004833,-0.00000797,-0.00001947,0.00004143,-0.00001079,-0.000 00397,-0.00001990,-0.00001763,-0.00000765|||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 15:43:38 2017.