Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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 28-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\DA2\exo_DA_try3_orbitals.chk Default route: MaxDisk=10GB ---------------------------------------------- # freq ram1 geom=connectivity gfprint pop=full ---------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30644 -0.69882 -0.66356 H -2.91466 -1.25545 -1.39096 C -2.30676 0.69787 -0.66382 H -2.91519 1.25395 -1.39146 C -1.3704 -1.35559 0.13444 H -1.21137 -2.44142 0.03123 C -1.37102 1.35536 0.13393 H -1.21241 2.4412 0.03021 C -0.966 -0.76079 1.43908 H 0.04479 -1.14538 1.74532 H -1.69305 -1.13038 2.21564 C -0.96633 0.76129 1.43879 H -1.69355 1.13085 2.21521 H 0.0443 1.14646 1.74483 C 0.29224 -0.70513 -1.09966 H -0.06587 -1.34717 -1.90792 C 0.29211 0.70495 -1.09983 H -0.06608 1.34677 -1.90822 C 1.42537 -1.13973 -0.23831 C 1.42506 1.13993 -0.23843 O 2.07744 0.00021 0.27397 O 1.88635 -2.21862 0.09812 O 1.88572 2.21897 0.09797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -2.306443 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915191 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441416 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745324 11 1 0 -1.693054 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215209 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077436 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099487 0.000000 3 C 1.396693 2.171113 0.000000 4 H 2.171113 2.509399 1.099488 0.000000 5 C 1.394391 2.172931 2.393883 3.394767 0.000000 6 H 2.172218 2.516014 3.396772 4.310771 1.102253 7 C 2.393886 3.394769 1.394382 2.172911 2.710953 8 H 3.396762 4.310757 2.172207 2.515984 3.801506 9 C 2.494339 3.471470 2.889204 3.983775 1.489766 10 H 3.395651 4.313556 3.838140 4.935349 2.154506 11 H 2.975284 3.809931 3.465609 4.493310 2.118069 12 C 2.889241 3.983807 2.494340 3.471465 2.519080 13 H 3.465642 4.493330 2.975283 3.809936 3.258281 14 H 3.838156 4.935366 3.395632 4.313521 3.294690 15 C 2.635029 3.266791 2.985489 3.769715 2.170366 16 H 2.643654 2.896762 3.278948 3.892447 2.423445 17 C 2.985531 3.769790 2.635198 3.266992 2.921163 18 H 3.279156 3.892754 2.643906 2.897086 3.629940 19 C 3.781755 4.491979 4.181698 5.089196 2.828761 20 C 4.181615 5.089144 3.781913 4.492248 3.765804 21 O 4.537180 5.410147 4.537324 5.410343 3.707457 22 O 4.524321 5.118086 5.164168 6.110025 3.369362 23 O 5.164078 6.110007 4.524484 5.118439 4.835406 6 7 8 9 10 6 H 0.000000 7 C 3.801522 0.000000 8 H 4.882618 1.102251 0.000000 9 C 2.206073 2.519042 3.506904 0.000000 10 H 2.489134 3.294669 4.169620 1.124009 0.000000 11 H 2.592776 3.258247 4.214656 1.126166 1.800424 12 C 3.506934 1.489753 2.206071 1.522079 2.179843 13 H 4.214659 2.118057 2.592820 2.170255 2.902386 14 H 4.169654 2.154482 2.489096 2.179863 2.291839 15 C 2.560169 2.921269 3.666060 2.833986 2.889462 16 H 2.503962 3.629906 4.407114 3.515175 3.660482 17 C 3.665976 2.170530 2.560305 3.190188 3.402906 18 H 4.407211 2.423490 2.503873 4.056609 4.423964 19 C 2.952877 3.766147 4.455679 2.945491 2.416786 20 C 4.455285 2.828987 2.953265 3.484822 3.326120 21 O 4.103259 3.707818 4.103774 3.346510 2.758427 22 O 3.106451 4.835819 5.596509 3.472663 2.693788 23 O 5.596040 3.369495 3.106835 4.337038 4.173927 11 12 13 14 15 11 H 0.000000 12 C 2.170263 0.000000 13 H 2.261232 1.126166 0.000000 14 H 2.902426 1.124011 1.800453 0.000000 15 C 3.887604 3.190315 4.278147 3.403084 0.000000 16 H 4.438292 4.056705 5.078392 4.424125 1.092584 17 C 4.278044 2.833978 3.887635 2.889363 1.410079 18 H 5.078341 3.515067 4.438234 3.660199 2.234378 19 C 3.968194 3.485224 4.571977 3.326690 1.488214 20 C 4.571592 2.945372 3.968147 2.416583 2.330074 21 O 4.389184 3.346726 4.389431 2.758797 2.360354 22 O 4.298877 4.337635 5.340108 4.174756 2.503303 23 O 5.339508 3.472299 4.298594 2.693189 3.538905 16 17 18 19 20 16 H 0.000000 17 C 2.234359 0.000000 18 H 2.693941 1.092578 0.000000 19 C 2.248204 2.330090 3.345993 0.000000 20 C 3.346004 1.488218 2.248215 2.279657 0.000000 21 O 3.342128 2.360369 3.342123 1.409637 1.409644 22 O 2.931688 3.538918 4.533142 1.220532 3.406744 23 O 4.533172 2.503310 2.931726 3.406737 1.220532 21 22 23 21 O 0.000000 22 O 2.233975 0.000000 23 O 2.233971 4.437590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306443 -0.698824 -0.663564 2 1 0 -2.914660 -1.255449 -1.390964 3 6 0 -2.306756 0.697868 -0.663822 4 1 0 -2.915191 1.253949 -1.391459 5 6 0 -1.370401 -1.355589 0.134442 6 1 0 -1.211375 -2.441416 0.031227 7 6 0 -1.371022 1.355364 0.133927 8 1 0 -1.212414 2.441202 0.030214 9 6 0 -0.966002 -0.760791 1.439080 10 1 0 0.044791 -1.145379 1.745324 11 1 0 -1.693053 -1.130382 2.215642 12 6 0 -0.966332 0.761288 1.438789 13 1 0 -1.693551 1.130850 2.215209 14 1 0 0.044302 1.146460 1.744831 15 6 0 0.292241 -0.705128 -1.099661 16 1 0 -0.065875 -1.347169 -1.907916 17 6 0 0.292112 0.704951 -1.099827 18 1 0 -0.066077 1.346772 -1.908216 19 6 0 1.425372 -1.139727 -0.238314 20 6 0 1.425065 1.139930 -0.238430 21 8 0 2.077435 0.000211 0.273965 22 8 0 1.886355 -2.218619 0.098116 23 8 0 1.885722 2.218971 0.097967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200717 0.8807705 0.6753669 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.358544835839 -1.320586606891 -1.253953740715 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -5.507908734008 -2.372455265902 -2.628541833687 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -4.359137684100 1.318780201293 -1.254441611311 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -5.508911995683 2.369620940830 -2.629476511130 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.589682183317 -2.561691832400 0.254058730431 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -2.289166347017 -4.613606696023 0.059010761008 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.590856824742 2.561266292011 0.253085445883 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.291129765384 4.613203738629 0.057096940867 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.825480073562 -1.437685845630 2.719466572685 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 0.084642233454 -2.164453008809 3.298183465682 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.199407441795 -2.136113054760 4.186956115685 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -1.826103649074 1.438626333527 2.718917701730 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.200346943510 2.136996904047 4.186137467427 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.083718397495 2.166495627672 3.297252114157 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 0.552255946629 -1.332498319207 -2.078057751472 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.124485064444 -2.545780146233 -3.605439386357 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 0.552011677218 1.332164438581 -2.078371861750 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.124866795640 2.545030108385 -3.606005737279 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 2.693563172569 -2.153771838729 -0.450348061754 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 2.692982208549 2.154155473700 -0.450567855800 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 51 - 54 3.925784152528 0.000399150366 0.517719613279 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 3.564694211280 -4.192582811492 0.185412557825 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 3.563498627512 4.193247545456 0.185130478405 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5528078037 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198298462E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.75D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12755 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55554 -1.45668 -1.44457 -1.36912 -1.23239 1 1 C 1S 0.13698 0.34566 -0.00929 0.04426 -0.05547 2 1PX 0.03831 0.06826 -0.00477 0.00449 0.01092 3 1PY 0.02058 0.05540 0.00570 0.00647 -0.01008 4 1PZ 0.02402 0.05969 -0.00220 0.00924 -0.03137 5 2 H 1S 0.03401 0.08967 -0.00314 0.01202 -0.01240 6 3 C 1S 0.13698 0.34567 0.00922 0.04427 -0.05555 7 1PX 0.03831 0.06829 0.00476 0.00450 0.01089 8 1PY -0.02055 -0.05535 0.00571 -0.00646 0.01003 9 1PZ 0.02403 0.05972 0.00218 0.00924 -0.03139 10 4 H 1S 0.03400 0.08967 0.00312 0.01203 -0.01243 11 5 C 1S 0.15883 0.32831 -0.02939 0.04128 -0.06098 12 1PX 0.00918 -0.03555 -0.00916 -0.00894 0.03842 13 1PY 0.04355 0.09159 0.00105 0.00709 -0.01828 14 1PZ -0.00190 0.00633 0.00086 0.00639 -0.06216 15 6 H 1S 0.04655 0.08599 -0.01501 0.01391 -0.00846 16 7 C 1S 0.15881 0.32832 0.02932 0.04129 -0.06114 17 1PX 0.00919 -0.03551 0.00917 -0.00893 0.03841 18 1PY -0.04355 -0.09160 0.00106 -0.00709 0.01828 19 1PZ -0.00188 0.00637 -0.00085 0.00639 -0.06215 20 8 H 1S 0.04654 0.08600 0.01499 0.01391 -0.00852 21 9 C 1S 0.14550 0.29657 -0.01738 0.04392 -0.18408 22 1PX 0.00084 -0.03294 -0.00403 -0.00629 0.02034 23 1PY 0.01973 0.04301 0.00900 0.00424 -0.03336 24 1PZ -0.03934 -0.07027 0.00614 -0.00608 -0.00337 25 10 H 1S 0.05887 0.07906 -0.01735 0.01415 -0.05511 26 11 H 1S 0.04081 0.09350 -0.00488 0.01565 -0.07086 27 12 C 1S 0.14549 0.29657 0.01734 0.04393 -0.18414 28 1PX 0.00085 -0.03292 0.00404 -0.00629 0.02034 29 1PY -0.01975 -0.04305 0.00900 -0.00424 0.03333 30 1PZ -0.03933 -0.07026 -0.00613 -0.00608 -0.00336 31 13 H 1S 0.04080 0.09350 0.00487 0.01565 -0.07088 32 14 H 1S 0.05886 0.07907 0.01735 0.01416 -0.05513 33 15 C 1S 0.27312 0.05623 -0.06789 -0.09400 0.48719 34 1PX 0.05309 -0.06864 -0.03168 -0.02323 0.03962 35 1PY 0.05241 0.01355 0.04503 -0.05797 0.11730 36 1PZ 0.06037 0.00235 -0.02502 -0.00878 -0.00358 37 16 H 1S 0.07163 0.03080 -0.02593 -0.01434 0.15380 38 17 C 1S 0.27310 0.05623 0.06787 -0.09400 0.48715 39 1PX 0.05310 -0.06863 0.03168 -0.02324 0.03965 40 1PY -0.05239 -0.01356 0.04504 0.05797 -0.11731 41 1PZ 0.06038 0.00235 0.02501 -0.00879 -0.00355 42 18 H 1S 0.07163 0.03080 0.02592 -0.01434 0.15378 43 19 C 1S 0.37145 -0.16137 -0.33436 0.05817 0.08510 44 1PX 0.02022 -0.07447 -0.07371 0.03928 -0.16342 45 1PY 0.06833 0.00106 0.17587 -0.29553 -0.00667 46 1PZ 0.02464 -0.03760 -0.05563 0.02953 -0.13810 47 20 C 1S 0.37144 -0.16130 0.33440 0.05817 0.08510 48 1PX 0.02024 -0.07446 0.07368 0.03919 -0.16339 49 1PY -0.06832 -0.00105 0.17589 0.29554 0.00662 50 1PZ 0.02465 -0.03760 0.05564 0.02952 -0.13810 51 21 O 1S 0.48284 -0.29349 0.00003 -0.46088 -0.46409 52 1PX -0.11875 0.04258 -0.00002 0.08633 -0.01291 53 1PY -0.00002 0.00002 0.12222 0.00002 0.00000 54 1PZ -0.08889 0.04143 -0.00001 0.06763 -0.01592 55 22 O 1S 0.22135 -0.18466 -0.54542 0.50953 -0.06030 56 1PX -0.03588 0.01477 0.06996 -0.05918 -0.02654 57 1PY 0.09493 -0.06420 -0.15913 0.09966 -0.01852 58 1PZ -0.02353 0.01543 0.05010 -0.04227 -0.02491 59 23 O 1S 0.22135 -0.18455 0.54546 0.50952 -0.06026 60 1PX -0.03585 0.01473 -0.06991 -0.05915 -0.02654 61 1PY -0.09494 0.06417 -0.15917 -0.09968 0.01851 62 1PZ -0.02352 0.01542 -0.05009 -0.04227 -0.02491 6 7 8 9 10 O O O O O Eigenvalues -- -1.19014 -1.18107 -0.97164 -0.89234 -0.86947 1 1 C 1S 0.42664 0.24603 -0.07553 -0.29951 -0.21356 2 1PX -0.00277 0.07651 -0.00465 -0.02640 0.16773 3 1PY 0.09923 -0.14728 0.04458 0.17323 -0.22316 4 1PZ -0.02614 0.06425 -0.02303 0.01139 0.13332 5 2 H 1S 0.15064 0.09043 -0.03212 -0.16578 -0.12566 6 3 C 1S 0.42652 -0.24623 0.07548 0.29952 -0.21353 7 1PX -0.00276 -0.07645 0.00465 0.02632 0.16763 8 1PY -0.09931 -0.14730 0.04462 0.17323 0.22330 9 1PZ -0.02614 -0.06417 0.02302 -0.01146 0.13323 10 4 H 1S 0.15060 -0.09050 0.03210 0.16578 -0.12564 11 5 C 1S 0.02160 0.48297 -0.08464 -0.03549 0.39327 12 1PX -0.11633 -0.02881 0.06295 0.15130 0.02179 13 1PY 0.01730 0.00499 -0.00398 -0.00411 -0.10850 14 1PZ -0.16419 0.00807 -0.02513 0.26032 -0.01712 15 6 H 1S -0.00026 0.18257 -0.02192 -0.01379 0.22346 16 7 C 1S 0.02137 -0.48297 0.08469 0.03547 0.39327 17 1PX -0.11631 0.02885 -0.06293 -0.15131 0.02173 18 1PY -0.01742 0.00500 -0.00397 -0.00429 0.10850 19 1PZ -0.16419 -0.00797 0.02513 -0.26032 -0.01719 20 8 H 1S -0.00035 -0.18257 0.02195 0.01378 0.22346 21 9 C 1S -0.41525 0.24691 -0.05591 0.37845 -0.17218 22 1PX -0.02436 -0.02876 0.02446 0.01387 -0.04436 23 1PY -0.07962 -0.12407 0.02776 -0.17813 -0.15661 24 1PZ -0.02798 -0.08475 0.00863 0.01162 -0.17742 25 10 H 1S -0.15774 0.09057 -0.00601 0.19074 -0.08908 26 11 H 1S -0.14606 0.09329 -0.03098 0.17954 -0.09279 27 12 C 1S -0.41537 -0.24665 0.05590 -0.37844 -0.17221 28 1PX -0.02438 0.02883 -0.02448 -0.01379 -0.04443 29 1PY 0.07954 -0.12407 0.02776 -0.17815 0.15651 30 1PZ -0.02796 0.08482 -0.00865 -0.01154 -0.17748 31 13 H 1S -0.14611 -0.09319 0.03098 -0.17954 -0.09280 32 14 H 1S -0.15778 -0.09048 0.00601 -0.19074 -0.08909 33 15 C 1S -0.06304 0.10669 0.32418 -0.06512 -0.00559 34 1PX -0.03008 -0.02439 0.09618 0.01931 -0.08780 35 1PY -0.01497 -0.05914 -0.16922 0.03750 -0.03620 36 1PZ -0.02239 0.02561 0.04773 0.02035 0.00680 37 16 H 1S -0.00317 0.05875 0.14624 -0.05726 0.02579 38 17 C 1S -0.06311 -0.10682 -0.32419 0.06512 -0.00558 39 1PX -0.03007 0.02439 -0.09614 -0.01928 -0.08779 40 1PY 0.01492 -0.05909 -0.16923 0.03748 0.03619 41 1PZ -0.02241 -0.02557 -0.04770 -0.02035 0.00678 42 18 H 1S -0.00321 -0.05880 -0.14624 0.05724 0.02580 43 19 C 1S -0.02015 0.03622 0.37413 0.02220 -0.06236 44 1PX 0.05000 -0.05219 -0.09598 0.01763 0.00990 45 1PY -0.00342 0.02186 0.11165 0.01954 -0.02102 46 1PZ 0.01778 -0.01858 -0.07701 0.04021 0.02791 47 20 C 1S -0.02017 -0.03625 -0.37413 -0.02218 -0.06230 48 1PX 0.05003 0.05220 0.09594 -0.01764 0.00992 49 1PY 0.00345 0.02189 0.11169 0.01952 0.02100 50 1PZ 0.01779 0.01863 0.07702 -0.04022 0.02790 51 21 O 1S 0.11740 0.00003 0.00000 -0.00002 0.08629 52 1PX 0.01335 0.00000 0.00003 0.00000 0.04391 53 1PY 0.00000 -0.00519 -0.25583 -0.06211 0.00005 54 1PZ -0.00343 0.00001 0.00002 0.00000 0.04036 55 22 O 1S 0.03386 -0.07893 -0.30166 -0.02814 0.02535 56 1PX 0.01027 -0.01047 -0.05659 -0.00145 0.00472 57 1PY 0.00549 -0.00665 0.09873 0.02100 -0.01804 58 1PZ -0.00043 0.00003 -0.04470 0.01645 0.01187 59 23 O 1S 0.03392 0.07894 0.30166 0.02814 0.02531 60 1PX 0.01028 0.01048 0.05656 0.00145 0.00473 61 1PY -0.00549 -0.00664 0.09874 0.02099 0.01801 62 1PZ -0.00043 -0.00002 0.04470 -0.01646 0.01186 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 1 1 C 1S -0.10225 0.01912 -0.01771 -0.03330 -0.01502 2 1PX 0.00787 -0.02118 0.09283 0.14161 0.12352 3 1PY 0.05877 -0.02625 0.09861 0.10573 0.15102 4 1PZ -0.01253 0.03326 0.16478 0.20088 0.02624 5 2 H 1S -0.05688 0.00927 -0.14431 -0.18828 -0.11477 6 3 C 1S 0.10227 0.01911 -0.01770 -0.03335 -0.01473 7 1PX -0.00791 -0.02119 0.09286 0.14168 0.12345 8 1PY 0.05876 0.02624 -0.09850 -0.10561 -0.15082 9 1PZ 0.01248 0.03324 0.16481 0.20094 0.02621 10 4 H 1S 0.05690 0.00926 -0.14429 -0.18833 -0.11449 11 5 C 1S -0.02376 0.07062 0.00703 -0.01993 -0.03472 12 1PX 0.08529 -0.02139 -0.04467 -0.08609 0.11288 13 1PY -0.01221 -0.03846 0.18856 0.22595 0.16931 14 1PZ 0.01107 0.02190 0.05264 0.03292 -0.03794 15 6 H 1S 0.00840 0.04934 -0.12828 -0.16441 -0.11114 16 7 C 1S 0.02372 0.07061 0.00700 -0.01988 -0.03499 17 1PX -0.08528 -0.02140 -0.04461 -0.08595 0.11279 18 1PY -0.01226 0.03845 -0.18857 -0.22595 -0.16944 19 1PZ -0.01107 0.02190 0.05273 0.03301 -0.03785 20 8 H 1S -0.00842 0.04932 -0.12830 -0.16437 -0.11139 21 9 C 1S 0.01834 -0.04347 -0.02619 0.00196 -0.02461 22 1PX 0.01268 0.00170 -0.07398 -0.17737 0.16094 23 1PY -0.00933 -0.04863 0.06251 0.11577 0.07202 24 1PZ -0.00198 -0.03927 -0.13215 -0.08115 -0.13766 25 10 H 1S 0.00996 -0.00364 -0.09484 -0.16053 0.06435 26 11 H 1S 0.00379 -0.02461 -0.05607 0.01083 -0.16355 27 12 C 1S -0.01832 -0.04344 -0.02615 0.00191 -0.02441 28 1PX -0.01267 0.00169 -0.07396 -0.17732 0.16099 29 1PY -0.00936 0.04862 -0.06259 -0.11589 -0.07194 30 1PZ 0.00201 -0.03929 -0.13209 -0.08114 -0.13746 31 13 H 1S -0.00378 -0.02459 -0.05604 0.01080 -0.16337 32 14 H 1S -0.00995 -0.00362 -0.09482 -0.16056 0.06451 33 15 C 1S 0.26793 -0.20589 -0.04217 0.01657 0.01485 34 1PX -0.00509 0.21010 0.08807 -0.00095 -0.16346 35 1PY -0.15529 -0.15955 0.18385 -0.03880 -0.00043 36 1PZ -0.03291 0.21433 0.15867 -0.13053 0.11016 37 16 H 1S 0.17784 -0.16344 -0.18822 0.07513 -0.01077 38 17 C 1S -0.26795 -0.20586 -0.04219 0.01659 0.01477 39 1PX 0.00515 0.21006 0.08811 -0.00098 -0.16337 40 1PY -0.15527 0.15966 -0.18380 0.03878 0.00038 41 1PZ 0.03297 0.21430 0.15871 -0.13054 0.11020 42 18 H 1S -0.17786 -0.16342 -0.18823 0.07515 -0.01087 43 19 C 1S -0.15364 0.34325 -0.05025 0.05797 0.01464 44 1PX -0.25265 -0.07864 -0.04713 0.17111 -0.14462 45 1PY -0.14923 0.01658 0.23903 -0.14333 -0.11730 46 1PZ -0.19938 -0.04278 -0.01541 -0.12651 0.26391 47 20 C 1S 0.15367 0.34325 -0.05025 0.05794 0.01474 48 1PX 0.25267 -0.07865 -0.04708 0.17111 -0.14477 49 1PY -0.14915 -0.01659 -0.23903 0.14330 0.11748 50 1PZ 0.19940 -0.04281 -0.01539 -0.12649 0.26381 51 21 O 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1.01691 10 4 H 1S 0.85993 11 5 C 1S 1.24749 12 1PX 0.90299 13 1PY 0.99782 14 1PZ 0.93243 15 6 H 1S 0.86189 16 7 C 1S 1.24749 17 1PX 0.90296 18 1PY 0.99781 19 1PZ 0.93245 20 8 H 1S 0.86189 21 9 C 1S 1.21364 22 1PX 1.03865 23 1PY 0.94817 24 1PZ 0.95105 25 10 H 1S 0.89251 26 11 H 1S 0.89710 27 12 C 1S 1.21364 28 1PX 1.03863 29 1PY 0.94820 30 1PZ 0.95103 31 13 H 1S 0.89710 32 14 H 1S 0.89251 33 15 C 1S 1.24874 34 1PX 0.97886 35 1PY 0.95410 36 1PZ 1.02345 37 16 H 1S 0.82939 38 17 C 1S 1.24874 39 1PX 0.97892 40 1PY 0.95407 41 1PZ 1.02348 42 18 H 1S 0.82938 43 19 C 1S 1.23801 44 1PX 0.81537 45 1PY 0.83820 46 1PZ 0.78572 47 20 C 1S 1.23801 48 1PX 0.81534 49 1PY 0.83822 50 1PZ 0.78572 51 21 O 1S 1.88356 52 1PX 1.53766 53 1PY 1.19062 54 1PZ 1.65270 55 22 O 1S 1.91063 56 1PX 1.58631 57 1PY 1.25768 58 1PZ 1.50863 59 23 O 1S 1.91063 60 1PX 1.58643 61 1PY 1.25752 62 1PZ 1.50868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148947 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148983 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151503 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205147 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829386 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205211 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677302 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677300 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264541 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263248 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263252 Mulliken charges: 1 1 C -0.148947 2 H 0.140075 3 C -0.148983 4 H 0.140073 5 C -0.080735 6 H 0.138112 7 C -0.080708 8 H 0.138107 9 C -0.151504 10 H 0.107486 11 H 0.102897 12 C -0.151503 13 H 0.102899 14 H 0.107493 15 C -0.205147 16 H 0.170614 17 C -0.205211 18 H 0.170624 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008872 3 C -0.008910 5 C 0.057377 7 C 0.057399 9 C 0.058879 12 C 0.058889 15 C -0.034533 17 C -0.034587 19 C 0.322698 20 C 0.322700 21 O -0.264541 22 O -0.263248 23 O -0.263252 APT charges: 1 1 C -0.157011 2 H 0.140653 3 C -0.157154 4 H 0.140650 5 C -0.119547 6 H 0.098370 7 C -0.119355 8 H 0.098349 9 C -0.063162 10 H 0.057102 11 H 0.058138 12 C -0.063183 13 H 0.058143 14 H 0.057110 15 C -0.135932 16 H 0.094425 17 C -0.136139 18 H 0.094445 19 C 1.155003 20 C 1.155041 21 O -0.819637 22 O -0.718164 23 O -0.718162 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016358 3 C -0.016503 5 C -0.021177 7 C -0.021006 9 C 0.052077 12 C 0.052070 15 C -0.041507 17 C -0.041695 19 C 1.155003 20 C 1.155041 21 O -0.819637 22 O -0.718164 23 O -0.718162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0007 Z= -1.7787 Tot= 5.5641 N-N= 4.705528078037D+02 E-N=-8.432572770734D+02 KE=-4.715033710302D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555540 -1.376098 2 O -1.456681 -1.327827 3 O -1.444571 -1.217892 4 O -1.369117 -1.145830 5 O -1.232388 -1.113426 6 O -1.190135 -1.112246 7 O -1.181072 -1.101742 8 O -0.971641 -0.881517 9 O -0.892344 -0.842373 10 O -0.869474 -0.816808 11 O -0.832265 -0.754365 12 O -0.810287 -0.749297 13 O -0.679673 -0.639162 14 O -0.664237 -0.629681 15 O -0.654377 -0.615110 16 O -0.646803 -0.643073 17 O -0.632040 -0.595785 18 O -0.590504 -0.525210 19 O -0.583295 -0.554017 20 O -0.570270 -0.509068 21 O -0.555315 -0.523277 22 O -0.548260 -0.514521 23 O -0.542765 -0.508646 24 O -0.529826 -0.514934 25 O -0.523259 -0.511970 26 O -0.480190 -0.473181 27 O -0.469643 -0.493698 28 O -0.455372 -0.453427 29 O -0.455302 -0.425632 30 O -0.445455 -0.442837 31 O -0.432449 -0.396184 32 O -0.425435 -0.394445 33 O -0.366702 -0.382899 34 O -0.342736 -0.388990 35 V -0.040446 -0.296901 36 V -0.020127 -0.296951 37 V 0.033849 -0.254346 38 V 0.052597 -0.227815 39 V 0.063099 -0.248697 40 V 0.067017 -0.244166 41 V 0.093148 -0.254168 42 V 0.106059 -0.202546 43 V 0.115639 -0.250964 44 V 0.118898 -0.254748 45 V 0.123464 -0.291239 46 V 0.127545 -0.301551 47 V 0.132484 -0.283543 48 V 0.138325 -0.200432 49 V 0.143080 -0.212376 50 V 0.146728 -0.270024 51 V 0.147400 -0.259343 52 V 0.154502 -0.248394 53 V 0.155344 -0.274849 54 V 0.157694 -0.249811 55 V 0.158963 -0.262718 56 V 0.163873 -0.209432 57 V 0.175671 -0.215835 58 V 0.181716 -0.167714 59 V 0.190908 -0.185493 60 V 0.195321 -0.111869 61 V 0.226272 -0.079681 62 V 0.229792 -0.088315 Total kinetic energy from orbitals=-4.715033710302D+01 Exact polarizability: 112.812 -0.002 122.739 7.071 -0.002 70.265 Approx polarizability: 87.611 -0.003 117.867 8.110 -0.004 51.676 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 --- -812.1581 -1.6277 -0.8375 -0.0047 0.0656 1.6310 Low frequencies --- 1.7241 60.8188 123.8431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3406445 16.5369635 8.9861099 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 -- -812.1581 60.8188 123.8431 Red. masses -- 7.0428 4.4893 7.1635 Frc consts -- 2.7370 0.0098 0.0647 IR Inten -- 96.9304 0.5532 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1671 167.4843 218.8621 Red. masses -- 8.3614 14.4010 4.4255 Frc consts -- 0.0954 0.2380 0.1249 IR Inten -- 4.1533 0.3666 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 2 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.6871 257.6496 359.3762 Red. masses -- 3.8323 1.9122 3.0027 Frc consts -- 0.1244 0.0748 0.2285 IR Inten -- 3.3433 0.1323 2.8084 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 20 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6205 446.5689 500.7731 Red. masses -- 11.0362 7.0455 2.1242 Frc consts -- 0.9922 0.8278 0.3138 IR Inten -- 19.5882 0.0301 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 6 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 7 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 8 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 9 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 11 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 12 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 13 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 14 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 15 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 16 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 19 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 20 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9094 581.9107 601.5179 Red. masses -- 6.2306 5.5739 5.5631 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4587 0.4696 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 15 6 0.19 -0.14 0.01 0.05 -0.01 -0.02 0.04 -0.01 -0.04 16 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 19 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 20 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 21 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 22 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 23 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2473 698.0860 734.5349 Red. masses -- 6.7827 12.1760 6.0656 Frc consts -- 1.8167 3.4960 1.9282 IR Inten -- 9.2655 0.8720 4.8207 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 10 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 12 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 1 -0.29 0.08 0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 17 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 -0.09 -0.06 0.30 20 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 21 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5516 802.3344 819.7142 Red. masses -- 5.8258 1.1455 1.2142 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5743 72.0812 0.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 2 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5680 891.9256 971.0857 Red. masses -- 1.5090 1.1532 1.4853 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2829 13.6374 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 2 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7564 984.8458 996.8611 Red. masses -- 1.3221 1.4601 2.0546 Frc consts -- 0.7431 0.8344 1.2029 IR Inten -- 0.0539 2.7308 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 2 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 5 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 16 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 20 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1007 1063.8695 1068.9708 Red. masses -- 1.6382 2.0734 2.1186 Frc consts -- 1.0826 1.3826 1.4264 IR Inten -- 0.0579 1.9116 19.0469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.13 11 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.13 15 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 16 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 17 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 18 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 19 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 20 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 21 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9812 1099.5444 1101.8393 Red. masses -- 1.1763 5.0843 1.6994 Frc consts -- 0.8325 3.6216 1.2156 IR Inten -- 3.1854 2.8848 9.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 1 0.02 0.03 0.03 0.01 0.00 0.00 0.07 0.26 0.12 11 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 13 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 14 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 15 6 0.05 0.03 0.03 0.23 0.01 0.19 0.04 0.02 -0.01 16 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 17 6 0.05 -0.03 0.03 0.23 -0.01 0.19 -0.04 0.02 0.01 18 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 0.11 -0.09 -0.14 19 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 21 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6057 1167.4971 1182.3680 Red. masses -- 1.1600 1.1565 1.2247 Frc consts -- 0.9206 0.9288 1.0087 IR Inten -- 1.3484 3.2326 0.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 2 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 3 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 6 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 7 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 8 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 9 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 11 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 12 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.39 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 14 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6904 1203.1124 1208.2427 Red. masses -- 1.4817 1.5018 2.0196 Frc consts -- 1.2544 1.2808 1.7371 IR Inten -- 92.6876 0.8611 162.0762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 3 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 5 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 6 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 7 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 8 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 9 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 11 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 12 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 16 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 17 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 19 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 20 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7430 1303.9450 1335.8900 Red. masses -- 1.1071 2.6335 1.3207 Frc consts -- 1.0074 2.6381 1.3887 IR Inten -- 3.2000 0.0530 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 3 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4899 1401.4799 1409.4247 Red. masses -- 8.1502 1.1165 3.5001 Frc consts -- 9.2978 1.2921 4.0965 IR Inten -- 220.4576 5.3753 1.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 2 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 6 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 7 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 9 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 10 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 11 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.08 -0.18 -0.19 12 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 13 1 0.10 0.08 0.05 0.35 0.25 0.19 -0.08 0.18 -0.19 14 1 -0.06 0.04 0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 15 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1332 1442.3885 1470.8159 Red. masses -- 1.1214 2.2883 6.0535 Frc consts -- 1.3232 2.8049 7.7157 IR Inten -- 3.2226 2.8826 95.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 7 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 21 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.2156 1665.8179 1691.7283 Red. masses -- 4.5799 9.5869 8.3912 Frc consts -- 6.4347 15.6741 14.1493 IR Inten -- 1.8899 14.3323 17.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 5 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 6 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 7 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 8 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 9 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 10 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 11 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 12 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 13 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 14 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 15 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 16 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 18 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6469 2176.0234 2980.7573 Red. masses -- 13.1566 12.8711 1.0869 Frc consts -- 34.1408 35.9080 5.6899 IR Inten -- 632.3601 202.3191 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 14 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 15 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 19 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4303 3071.9776 3073.2131 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8264 5.8521 IR Inten -- 17.0948 11.7102 4.7063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.50 -0.18 0.13 11 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.30 -0.14 -0.30 14 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.49 -0.17 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1812 3166.3495 3186.6647 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7130 4.6696 32.5111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 0.39 0.35 0.46 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 4 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 -0.02 0.11 0.01 7 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 8 1 0.10 0.68 -0.07 0.10 0.68 -0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8660 3224.4812 3230.5783 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2448 46.3253 82.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.23 -0.42 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.209192049.048202672.23827 X 1.00000 0.00000 0.00254 Y 0.00000 1.00000 0.00001 Z -0.00254 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88077 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486501.9 (Joules/Mol) 116.27674 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.18 200.23 240.97 314.89 (Kelvin) 337.66 370.70 517.06 562.02 642.51 720.50 798.39 837.24 865.45 970.09 1004.39 1056.83 1110.09 1154.38 1179.38 1262.62 1283.28 1397.17 1405.33 1416.97 1434.26 1523.81 1530.67 1538.01 1576.87 1582.00 1585.30 1669.85 1679.77 1701.16 1724.65 1731.01 1738.39 1788.03 1876.08 1922.05 2002.04 2016.41 2027.85 2036.06 2075.27 2116.17 2221.78 2396.74 2434.02 3019.48 3130.81 4288.64 4321.26 4419.89 4421.66 4553.98 4555.66 4584.89 4599.57 4639.30 4648.08 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.243 98.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.401 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165714D-68 -68.780640 -158.373276 Total V=0 0.282293D+17 16.450701 37.879138 Vib (Bot) 0.174168D-82 -82.759030 -190.559710 Vib (Bot) 1 0.339505D+01 0.530846 1.222319 Vib (Bot) 2 0.164864D+01 0.217126 0.499952 Vib (Bot) 3 0.146142D+01 0.164774 0.379407 Vib (Bot) 4 0.120423D+01 0.080711 0.185844 Vib (Bot) 5 0.904213D+00 -0.043729 -0.100691 Vib (Bot) 6 0.837503D+00 -0.077014 -0.177331 Vib (Bot) 7 0.754728D+00 -0.122209 -0.281397 Vib (Bot) 8 0.510236D+00 -0.292229 -0.672882 Vib (Bot) 9 0.459401D+00 -0.337808 -0.777832 Vib (Bot) 10 0.385078D+00 -0.414451 -0.954309 Vib (Bot) 11 0.327973D+00 -0.484161 -1.114822 Vib (Bot) 12 0.281473D+00 -0.550563 -1.267718 Vib (Bot) 13 0.261364D+00 -0.582754 -1.341842 Vib (Bot) 14 0.247851D+00 -0.605810 -1.394929 Vib (V=0) 0.296695D+03 2.472310 5.692705 Vib (V=0) 1 0.393167D+01 0.594577 1.369065 Vib (V=0) 2 0.222279D+01 0.346899 0.798765 Vib (V=0) 3 0.204458D+01 0.310605 0.715195 Vib (V=0) 4 0.180391D+01 0.256215 0.589956 Vib (V=0) 5 0.153325D+01 0.185612 0.427388 Vib (V=0) 6 0.147540D+01 0.168911 0.388931 Vib (V=0) 7 0.140533D+01 0.147777 0.340269 Vib (V=0) 8 0.121438D+01 0.084355 0.194235 Vib (V=0) 9 0.117901D+01 0.071516 0.164672 Vib (V=0) 10 0.113110D+01 0.053500 0.123189 Vib (V=0) 11 0.109797D+01 0.040590 0.093462 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027019 0.062215 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101877D+07 6.008075 13.834104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000176 -0.000073196 0.000007689 2 1 -0.000000367 0.000001605 -0.000004628 3 6 0.000005026 0.000075160 -0.000001557 4 1 -0.000001935 -0.000002633 -0.000004016 5 6 -0.000003716 -0.000006641 0.000000432 6 1 0.000003292 0.000003654 0.000001110 7 6 0.000002850 0.000009091 -0.000006993 8 1 0.000002716 -0.000003322 0.000001881 9 6 0.000004820 -0.000003092 -0.000001888 10 1 0.000007775 -0.000004930 -0.000008883 11 1 -0.000001550 0.000002681 0.000001184 12 6 0.000000415 -0.000002766 -0.000004908 13 1 0.000001097 -0.000001248 0.000003076 14 1 0.000004155 0.000003338 -0.000003354 15 6 0.000010752 -0.000034073 0.000000574 16 1 -0.000001215 0.000001688 0.000000718 17 6 0.000009676 0.000033390 0.000019687 18 1 -0.000004112 -0.000001485 0.000001533 19 6 -0.000015254 0.000018778 0.000003760 20 6 -0.000014887 -0.000019356 -0.000007703 21 8 -0.000008707 0.000001377 0.000000718 22 8 -0.000001002 0.000002657 0.000000857 23 8 0.000000346 -0.000000678 0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075160 RMS 0.000015193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.26639 0.00078 0.00389 0.00626 0.00644 Eigenvalues --- 0.00877 0.00978 0.01221 0.01639 0.01720 Eigenvalues --- 0.02925 0.02953 0.03820 0.03900 0.04341 Eigenvalues --- 0.04631 0.04810 0.05291 0.05534 0.05552 Eigenvalues --- 0.05616 0.06244 0.06641 0.07582 0.08466 Eigenvalues --- 0.09074 0.10039 0.11250 0.11659 0.13011 Eigenvalues --- 0.15510 0.16254 0.17436 0.19883 0.21675 Eigenvalues --- 0.22597 0.23139 0.25827 0.26353 0.26862 Eigenvalues --- 0.29254 0.33935 0.43696 0.44668 0.56174 Eigenvalues --- 0.63882 0.64263 0.70754 0.76669 0.76886 Eigenvalues --- 0.77077 0.82299 0.86451 0.93678 0.94754 Eigenvalues --- 0.95462 0.95740 1.09600 1.23943 1.34403 Eigenvalues --- 1.35642 2.24302 2.38344 Eigenvalue 1 is -2.66D-01 should be greater than 0.000000 Eigenvector: X5 X7 X17 X15 Z15 1 0.40367 0.40363 -0.35019 -0.35018 0.32558 Z17 Z5 Z7 Y15 Y17 1 0.32545 -0.19236 -0.19224 -0.16080 0.16076 Angle between quadratic step and forces= 81.14 degrees. Linear search not attempted -- first point. TrRot= -0.000053 0.000048 0.000049 0.000006 -0.000016 0.000006 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.35854 0.00000 0.00000 -0.00009 -0.00011 -4.35865 Y1 -1.32059 -0.00007 0.00000 0.00006 0.00005 -1.32054 Z1 -1.25395 0.00001 0.00000 -0.00002 -0.00004 -1.25400 X2 -5.50791 0.00000 0.00000 -0.00019 -0.00017 -5.50808 Y2 -2.37246 0.00000 0.00000 0.00032 0.00030 -2.37216 Z2 -2.62854 0.00000 0.00000 -0.00014 -0.00018 -2.62872 X3 -4.35914 0.00001 0.00000 0.00013 0.00008 -4.35906 Y3 1.31878 0.00008 0.00000 0.00020 0.00019 1.31897 Z3 -1.25444 0.00000 0.00000 0.00006 0.00004 -1.25440 X4 -5.50891 0.00000 0.00000 0.00015 0.00010 -5.50881 Y4 2.36962 0.00000 0.00000 0.00022 0.00020 2.36982 Z4 -2.62948 0.00000 0.00000 0.00006 0.00002 -2.62946 X5 -2.58968 0.00000 0.00000 -0.00017 -0.00020 -2.58988 Y5 -2.56169 -0.00001 0.00000 -0.00013 -0.00011 -2.56181 Z5 0.25406 0.00000 0.00000 -0.00016 -0.00015 0.25391 X6 -2.28917 0.00000 0.00000 -0.00019 -0.00019 -2.28936 Y6 -4.61361 0.00000 0.00000 -0.00011 -0.00009 -4.61370 Z6 0.05901 0.00000 0.00000 -0.00029 -0.00028 0.05873 X7 -2.59086 0.00000 0.00000 0.00028 0.00019 -2.59067 Y7 2.56127 0.00001 0.00000 -0.00003 -0.00002 2.56125 Z7 0.25309 -0.00001 0.00000 0.00002 0.00003 0.25312 X8 -2.29113 0.00000 0.00000 0.00047 0.00036 -2.29077 Y8 4.61320 0.00000 0.00000 -0.00005 -0.00003 4.61317 Z8 0.05710 0.00000 0.00000 0.00020 0.00021 0.05731 X9 -1.82548 0.00000 0.00000 0.00022 0.00015 -1.82533 Y9 -1.43769 0.00000 0.00000 -0.00028 -0.00025 -1.43794 Z9 2.71947 0.00000 0.00000 -0.00022 -0.00020 2.71927 X10 0.08464 0.00001 0.00000 0.00025 0.00017 0.08482 Y10 -2.16445 0.00000 0.00000 -0.00052 -0.00047 -2.16492 Z10 3.29818 -0.00001 0.00000 -0.00055 -0.00050 3.29768 X11 -3.19941 0.00000 0.00000 0.00035 0.00026 -3.19915 Y11 -2.13611 0.00000 0.00000 -0.00016 -0.00015 -2.13627 Z11 4.18696 0.00000 0.00000 -0.00005 -0.00005 4.18691 X12 -1.82610 0.00000 0.00000 0.00044 0.00033 -1.82577 Y12 1.43863 0.00000 0.00000 -0.00027 -0.00025 1.43838 Z12 2.71892 0.00000 0.00000 -0.00012 -0.00010 2.71882 X13 -3.20035 0.00000 0.00000 0.00068 0.00054 -3.19981 Y13 2.13700 0.00000 0.00000 -0.00026 -0.00026 2.13674 Z13 4.18614 0.00000 0.00000 0.00011 0.00011 4.18625 X14 0.08372 0.00000 0.00000 0.00056 0.00043 0.08415 Y14 2.16650 0.00000 0.00000 -0.00041 -0.00037 2.16613 Z14 3.29725 0.00000 0.00000 -0.00029 -0.00024 3.29701 X15 0.55226 0.00001 0.00000 0.00003 0.00003 0.55229 Y15 -1.33250 -0.00003 0.00000 -0.00006 -0.00001 -1.33251 Z15 -2.07806 0.00000 0.00000 -0.00005 0.00000 -2.07805 X16 -0.12449 0.00000 0.00000 0.00015 0.00019 -0.12430 Y16 -2.54578 0.00000 0.00000 -0.00015 -0.00010 -2.54588 Z16 -3.60544 0.00000 0.00000 -0.00002 0.00003 -3.60541 X17 0.55201 0.00001 0.00000 -0.00010 -0.00014 0.55188 Y17 1.33216 0.00003 0.00000 -0.00002 0.00003 1.33220 Z17 -2.07837 0.00002 0.00000 -0.00015 -0.00009 -2.07846 X18 -0.12487 0.00000 0.00000 -0.00018 -0.00021 -0.12508 Y18 2.54503 0.00000 0.00000 -0.00018 -0.00014 2.54489 Z18 -3.60601 0.00000 0.00000 -0.00024 -0.00019 -3.60620 X19 2.69356 -0.00002 0.00000 -0.00025 -0.00027 2.69329 Y19 -2.15377 0.00002 0.00000 0.00017 0.00025 -2.15352 Z19 -0.45035 0.00000 0.00000 0.00036 0.00045 -0.44990 X20 2.69298 -0.00001 0.00000 -0.00028 -0.00035 2.69263 Y20 2.15416 -0.00002 0.00000 0.00013 0.00021 2.15437 Z20 -0.45057 -0.00001 0.00000 -0.00008 0.00001 -0.45056 X21 3.92578 -0.00001 0.00000 -0.00047 -0.00053 3.92526 Y21 0.00040 0.00000 0.00000 0.00027 0.00036 0.00076 Z21 0.51772 0.00000 0.00000 0.00041 0.00052 0.51824 X22 3.56469 0.00000 0.00000 -0.00028 -0.00028 3.56441 Y22 -4.19258 0.00000 0.00000 0.00026 0.00035 -4.19223 Z22 0.18541 0.00000 0.00000 0.00070 0.00081 0.18622 X23 3.56350 0.00000 0.00000 -0.00027 -0.00038 3.56312 Y23 4.19325 0.00000 0.00000 0.00021 0.00030 4.19354 Z23 0.18513 0.00000 0.00000 -0.00031 -0.00021 0.18492 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.210956D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RAM1|ZDO|C10H10O3|ETZ13|28-Jan-201 6|0||# freq ram1 geom=connectivity gfprint pop=full||Title Card Requir ed||0,1|C,-2.30644259,-0.69882433,-0.66356374|H,-2.91465977,-1.2554492 5,-1.39096443|C,-2.30675631,0.69786843,-0.66382191|H,-2.91519067,1.253 9494,-1.39145904|C,-1.37040079,-1.35558893,0.13444209|H,-1.21137466,-2 .44141551,0.03122715|C,-1.37102238,1.35536375,0.13392705|H,-1.21241365 ,2.44120228,0.0302144|C,-0.96600245,-0.76079058,1.43907973|H,0.0447907 4,-1.1453792,1.74532352|H,-1.6930535,-1.13038234,2.21564175|C,-0.96633 243,0.76128827,1.43878928|H,-1.69355066,1.13085006,2.21520854|H,0.0443 0187,1.14646011,1.74483067|C,0.29224126,-0.70512774,-1.0996608|H,-0.06 587466,-1.34716883,-1.90791635|C,0.292112,0.70495106,-1.09982702|H,-0. 06607666,1.34677193,-1.90821605|C,1.42537224,-1.13972697,-0.23831393|C ,1.42506481,1.13992998,-0.23843024|O,2.0774355,0.00021122,0.27396542|O 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 15:36:30 2016.